data_W-ATE1-50D_publ _publ_requested_journal 'Chemistry of Materials' #============================================================================= # this information describes the project, paper etc. for the CIF # # Acta Cryst. Section C papers and editorial correspondence is generated # # from the information in this section # # # # (from) CIF submission form for Rietveld refinements (Acta Cryst. C) # # Version 14 December 1998 # #============================================================================= # 1. SUBMISSION DETAILS _publ_contact_author_name 'Steve Suib' _publ_contact_author_address '55 North Eagleville Rd. Storrs, CT 06269' _publ_contact_author_email steven.suib@uconn.edu _publ_contact_author_phone (860)-486-2797 _publ_contact_author_fax (860)-486-2981 loop_ _publ_author_name _publ_author_address 'Calvert, Craig' '' 'Joesten, Raymond' '' _pd_block_id 2006-12-11T09:53|W-ATE1-50D|Katana_Ngala|Scintag_XDS2000 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_creation_date 2006-12-11T09:53 _audit_author_name 'Katana Ngala' _audit_update_record ; 2006-12-11T09:53 Initial CIF as created by GSAS2CIF ; #============================================================================== # 2. PROCESSING SUMMARY (IUCr Office Use Only) _journal_data_validation_number ? _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_paper_category ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #============================================================================== # 3. TITLE AND AUTHOR LIST _publ_section_title ; ? ; _publ_section_title_footnote ; ? ; loop_ _publ_author_footnote ; ? ; #============================================================================== # 4. TEXT _publ_section_synopsis ; ? ; _publ_section_abstract ; ? ; _publ_section_comment ; ? ; _publ_section_exptl_prep # Details of the preparation of the sample(s) # should be given here. ; ? ; _publ_section_exptl_refinement ; ? ; _publ_section_references ; ? ; _publ_section_figure_captions ; ? ; _publ_section_acknowledgements ; ? ; #============================================================================= # 5. OVERALL REFINEMENT & COMPUTING DETAILS _refine_special_details ; ? ; _pd_proc_ls_special_details ; ? ; # The following items are used to identify the programs used. _computing_molecular_graphics ? _computing_publication_material ? _refine_ls_weighting_scheme ? _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_number_constraints ? _refine_ls_restrained_S_all ? _refine_ls_restrained_S_obs ? #============================================================================== # 6. SAMPLE PREPARATION DATA # (In the unusual case where multiple samples are used in a single # Rietveld study, this information should be moved into the phase # blocks) # The following three fields describe the preparation of the material. # The cooling rate is in K/min. The pressure at which the sample was # prepared is in kPa. The temperature of preparation is in K. _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? _pd_char_colour ? # use ICDD colour descriptions _refine_ls_shift/su_max 0.02 _refine_ls_shift/su_mean 0.01 _computing_structure_refinement GSAS _refine_ls_number_parameters 9 _refine_ls_goodness_of_fit_all 2.08 _refine_ls_number_restraints 0 _refine_ls_matrix_type full #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products _symmetry_space_group_name_Hall ? _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature ? _cell_special_details ; ? ; _geom_special_details ? # The following item identifies the program(s) used (if appropriate). _computing_structure_solution ? #============================================================================== # 8. Phase information from GSAS _pd_phase_name 'from C:/Documents and Settings/Katana Ngala/My Documents/refinemen' _cell_length_a 9.81605(14) _cell_length_b 9.81605 _cell_length_c 2.85489(5) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 275.083(8) _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M I4/m loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,+x,+z 3 -x,-y,+z 4 +y,-x,+z -1 -x,-y,-z -2 +y,-x,-z -3 +x,+y,-z -4 -y,+x,-z 101 +x+1/2,+y+1/2,+z+1/2 102 -y+1/2,+x+1/2,+z+1/2 103 -x+1/2,-y+1/2,+z+1/2 104 +y+1/2,-x+1/2,+z+1/2 -101 -x+1/2,-y+1/2,-z+1/2 -102 +y+1/2,-x+1/2,-z+1/2 -103 +x+1/2,+y+1/2,-z+1/2 -104 -y+1/2,+x+1/2,-z+1/2 # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity K K1 0.0 0.0 0.5 0.53102 Uiso 0.025 2 Mn Mn1 0.35047 0.16824 0.0 0.99193 Uiso 0.025 8 O O1 0.54683 0.16008 0.0 1.0 Uiso 0.025 8 O O2 0.15671 0.20136 0.0 1.0 Uiso 0.025 8 W W 0.35047 0.16824 0.0 0.00807 Uiso 0.025 8 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'K0.07 Mn0.50 O W0.00' _chemical_formula_weight 46.58 _cell_formula_units_Z 16 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag K1 K1 2.85489(5) . 1_554 N K1 K1 2.85489(5) . 1_556 N K1 Mn1 4.07433(5) . 1_555 N K1 Mn1 4.07433(5) . 1_556 N K1 Mn1 4.07433(5) . 2_555 N K1 Mn1 4.07433(5) . 2_556 N K1 Mn1 4.07433(5) . 3_555 N K1 Mn1 4.07433(5) . 3_556 N K1 Mn1 4.07433(5) . 4_555 N K1 Mn1 4.07433(5) . 4_556 N K1 Mn1 3.57206(5) . 101_445 N K1 Mn1 3.57206(5) . 102_545 N K1 Mn1 3.57206(5) . 103_555 N K1 Mn1 3.57206(5) . 104_455 N K1 O1 3.36818(5) . 101_445 N K1 O1 3.36818(5) . 102_545 N K1 O1 3.36818(5) . 103_555 N K1 O1 3.36818(5) . 104_455 N K1 O2 2.882800(30) . 1_555 N K1 O2 2.882800(30) . 1_556 N K1 O2 2.882800(30) . 2_555 N K1 O2 2.882800(30) . 2_556 N K1 O2 2.882800(30) . 3_555 N K1 O2 2.882800(30) . 3_556 N K1 O2 2.882800(30) . 4_555 N K1 O2 2.882800(30) . 4_556 N K1 W 4.07433(5) . 1_555 N K1 W 4.07433(5) . 1_556 N K1 W 4.07433(5) . 2_555 N K1 W 4.07433(5) . 2_556 N K1 W 4.07433(5) . 3_555 N K1 W 4.07433(5) . 3_556 N K1 W 4.07433(5) . 4_555 N K1 W 4.07433(5) . 4_556 N K1 W 3.57206(5) . 101_445 N K1 W 3.57206(5) . 102_545 N K1 W 3.57206(5) . 103_555 N K1 W 3.57206(5) . 104_455 N Mn1 K1 4.07433(5) . 1_554 N Mn1 K1 4.07433(5) . 1_555 N Mn1 K1 3.57206(5) . 101_554 N Mn1 Mn1 2.85489(5) . 1_554 N Mn1 Mn1 2.85489(5) . 1_556 N Mn1 Mn1 2.916240(30) . 103_554 N Mn1 Mn1 2.916240(30) . 103_555 N Mn1 O1 1.929160(30) . 1_555 N Mn1 O1 1.862420(20) . 102_544 N Mn1 O1 1.862420(20) . 102_545 N Mn1 O2 1.929560(30) . 1_555 N Mn1 O2 1.918600(20) . 103_554 N Mn1 O2 1.918600(20) . 103_555 N Mn1 W 2.85489(5) . 1_554 N Mn1 W 2.85489(5) . 1_556 N Mn1 W 2.916240(30) . 103_554 N Mn1 W 2.916240(30) . 103_555 N O1 K1 3.36818(5) . 101_554 N O1 Mn1 1.929160(30) . 1_555 N O1 Mn1 1.862420(20) . 104_554 N O1 Mn1 1.862420(20) . 104_555 N O1 W 1.929160(30) . 1_555 N O1 W 1.862420(20) . 104_554 N O1 W 1.862420(20) . 104_555 N O2 K1 2.882800(30) . 1_554 N O2 K1 2.882800(30) . 1_555 N O2 Mn1 1.929560(30) . 1_555 N O2 Mn1 1.918600(20) . 103_554 N O2 Mn1 1.918600(20) . 103_555 N O2 W 1.929560(30) . 1_555 N O2 W 1.918600(20) . 103_554 N O2 W 1.918600(20) . 103_555 N W K1 4.07433(5) . 1_554 N W K1 4.07433(5) . 1_555 N W K1 3.57206(5) . 101_554 N W Mn1 2.85489(5) . 1_554 N W Mn1 2.85489(5) . 1_556 N W Mn1 2.916240(30) . 103_554 N W Mn1 2.916240(30) . 103_555 N W O1 1.929160(30) . 1_555 N W O1 1.862420(20) . 102_544 N W O1 1.862420(20) . 102_545 N W O2 1.929560(30) . 1_555 N W O2 1.918600(20) . 103_554 N W O2 1.918600(20) . 103_555 N W W 2.85489(5) . 1_554 N W W 2.85489(5) . 1_556 N W W 2.916240(30) . 103_554 N W W 2.916240(30) . 103_555 N loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag K1 K1 K1 180.0 1_554 . 1_556 N K1 K1 Mn1 90.0 1_554 . 101_445 N K1 K1 Mn1 90.0 1_554 . 102_545 N K1 K1 Mn1 90.0 1_554 . 103_555 N K1 K1 Mn1 90.0 1_554 . 104_455 N K1 K1 O2 60.3197(5) 1_554 . 1_555 N K1 K1 O2 119.6803(5) 1_554 . 1_556 N K1 K1 O2 60.3197(5) 1_554 . 2_555 N K1 K1 O2 119.6803(5) 1_554 . 2_556 N K1 K1 O2 60.3197(5) 1_554 . 3_555 N K1 K1 O2 119.6803(5) 1_554 . 3_556 N K1 K1 O2 60.3197(5) 1_554 . 4_555 N K1 K1 O2 119.6803(5) 1_554 . 4_556 N K1 K1 W 90.0 1_554 . 101_445 N K1 K1 W 90.0 1_554 . 102_545 N K1 K1 W 90.0 1_554 . 103_555 N K1 K1 W 90.0 1_554 . 104_455 N K1 K1 Mn1 90.0 1_556 . 101_445 N K1 K1 Mn1 90.0 1_556 . 102_545 N K1 K1 Mn1 90.0 1_556 . 103_555 N K1 K1 Mn1 90.0 1_556 . 104_455 N K1 K1 O2 119.6803(5) 1_556 . 1_555 N K1 K1 O2 60.3197(5) 1_556 . 1_556 N K1 K1 O2 119.6803(5) 1_556 . 2_555 N K1 K1 O2 60.3197(5) 1_556 . 2_556 N K1 K1 O2 119.6803(5) 1_556 . 3_555 N K1 K1 O2 60.3197(5) 1_556 . 3_556 N K1 K1 O2 119.6803(5) 1_556 . 4_555 N K1 K1 O2 60.3197(5) 1_556 . 4_556 N K1 K1 W 90.0 1_556 . 101_445 N K1 K1 W 90.0 1_556 . 102_545 N K1 K1 W 90.0 1_556 . 103_555 N K1 K1 W 90.0 1_556 . 104_455 N Mn1 K1 Mn1 90.0 101_445 . 102_545 N Mn1 K1 Mn1 180.0 101_445 . 103_555 N Mn1 K1 Mn1 90.0 101_445 . 104_455 N Mn1 K1 O2 147.6007(5) 101_445 . 1_555 N Mn1 K1 O2 147.6007(5) 101_445 . 1_556 N Mn1 K1 O2 101.81400(10) 101_445 . 2_555 N Mn1 K1 O2 101.81400(10) 101_445 . 2_556 N Mn1 K1 O2 32.3993(5) 101_445 . 3_555 N Mn1 K1 O2 32.3993(5) 101_445 . 3_556 N Mn1 K1 O2 78.18600(10) 101_445 . 4_555 N Mn1 K1 O2 78.18600(10) 101_445 . 4_556 N Mn1 K1 W 0.0 101_445 . 101_445 N Mn1 K1 W 90.0 101_445 . 102_545 N Mn1 K1 W 180.0 101_445 . 103_555 N Mn1 K1 W 90.0 101_445 . 104_455 N Mn1 K1 Mn1 90.0 102_545 . 103_555 N Mn1 K1 Mn1 180.0 102_545 . 104_455 N Mn1 K1 O2 78.18600(10) 102_545 . 1_555 N Mn1 K1 O2 78.18600(10) 102_545 . 1_556 N Mn1 K1 O2 147.6007(5) 102_545 . 2_555 N Mn1 K1 O2 147.6007(5) 102_545 . 2_556 N Mn1 K1 O2 101.81400(10) 102_545 . 3_555 N Mn1 K1 O2 101.81400(10) 102_545 . 3_556 N Mn1 K1 O2 32.3993(5) 102_545 . 4_555 N Mn1 K1 O2 32.3993(5) 102_545 . 4_556 N Mn1 K1 W 90.0 102_545 . 101_445 N Mn1 K1 W 0.0 102_545 . 102_545 N Mn1 K1 W 90.0 102_545 . 103_555 N Mn1 K1 W 180.0 102_545 . 104_455 N Mn1 K1 Mn1 90.0 103_555 . 104_455 N Mn1 K1 O2 32.3993(5) 103_555 . 1_555 N Mn1 K1 O2 32.3993(5) 103_555 . 1_556 N Mn1 K1 O2 78.18600(10) 103_555 . 2_555 N Mn1 K1 O2 78.18600(10) 103_555 . 2_556 N Mn1 K1 O2 147.6007(5) 103_555 . 3_555 N Mn1 K1 O2 147.6007(5) 103_555 . 3_556 N Mn1 K1 O2 101.81400(10) 103_555 . 4_555 N Mn1 K1 O2 101.81400(10) 103_555 . 4_556 N Mn1 K1 W 180.0 103_555 . 101_445 N Mn1 K1 W 90.0 103_555 . 102_545 N Mn1 K1 W 0.0 103_555 . 103_555 N Mn1 K1 W 90.0 103_555 . 104_455 N Mn1 K1 O2 101.81400(10) 104_455 . 1_555 N Mn1 K1 O2 101.81400(10) 104_455 . 1_556 N Mn1 K1 O2 32.3993(5) 104_455 . 2_555 N Mn1 K1 O2 32.3993(5) 104_455 . 2_556 N Mn1 K1 O2 78.18600(10) 104_455 . 3_555 N Mn1 K1 O2 78.18600(10) 104_455 . 3_556 N Mn1 K1 O2 147.6007(5) 104_455 . 4_555 N Mn1 K1 O2 147.6007(5) 104_455 . 4_556 N Mn1 K1 W 90.0 104_455 . 101_445 N Mn1 K1 W 180.0 104_455 . 102_545 N Mn1 K1 W 90.0 104_455 . 103_555 N Mn1 K1 W 0.0 104_455 . 104_455 N O2 K1 O2 59.3605(11) 1_555 . 1_556 N O2 K1 O2 75.8074(5) 1_555 . 2_555 N O2 K1 O2 104.1926(5) 1_555 . 2_556 N O2 K1 O2 120.6395(11) 1_555 . 3_555 N O2 K1 O2 180.0 1_555 . 3_556 N O2 K1 O2 75.8074(5) 1_555 . 4_555 N O2 K1 O2 104.1926(5) 1_555 . 4_556 N O2 K1 W 147.6007(5) 1_555 . 101_445 N O2 K1 W 78.18600(10) 1_555 . 102_545 N O2 K1 W 32.3993(5) 1_555 . 103_555 N O2 K1 W 101.81400(10) 1_555 . 104_455 N O2 K1 O2 104.1926(5) 1_556 . 2_555 N O2 K1 O2 75.8074(5) 1_556 . 2_556 N O2 K1 O2 180.0 1_556 . 3_555 N O2 K1 O2 120.6395(11) 1_556 . 3_556 N O2 K1 O2 104.1926(5) 1_556 . 4_555 N O2 K1 O2 75.8074(5) 1_556 . 4_556 N O2 K1 W 147.6007(5) 1_556 . 101_445 N O2 K1 W 78.18600(10) 1_556 . 102_545 N O2 K1 W 32.3993(5) 1_556 . 103_555 N O2 K1 W 101.81400(10) 1_556 . 104_455 N O2 K1 O2 59.3605(11) 2_555 . 2_556 N O2 K1 O2 75.8074(5) 2_555 . 3_555 N O2 K1 O2 104.1926(5) 2_555 . 3_556 N O2 K1 O2 120.6395(11) 2_555 . 4_555 N O2 K1 O2 180.0 2_555 . 4_556 N O2 K1 W 101.81400(10) 2_555 . 101_445 N O2 K1 W 147.6007(5) 2_555 . 102_545 N O2 K1 W 78.18600(10) 2_555 . 103_555 N O2 K1 W 32.3993(5) 2_555 . 104_455 N O2 K1 O2 104.1926(5) 2_556 . 3_555 N O2 K1 O2 75.8074(5) 2_556 . 3_556 N O2 K1 O2 180.0 2_556 . 4_555 N O2 K1 O2 120.6395(11) 2_556 . 4_556 N O2 K1 W 101.81400(10) 2_556 . 101_445 N O2 K1 W 147.6007(5) 2_556 . 102_545 N O2 K1 W 78.18600(10) 2_556 . 103_555 N O2 K1 W 32.3993(5) 2_556 . 104_455 N O2 K1 O2 59.3605(11) 3_555 . 3_556 N O2 K1 O2 75.8074(5) 3_555 . 4_555 N O2 K1 O2 104.1926(5) 3_555 . 4_556 N O2 K1 W 32.3993(5) 3_555 . 101_445 N O2 K1 W 101.81400(10) 3_555 . 102_545 N O2 K1 W 147.6007(5) 3_555 . 103_555 N O2 K1 W 78.18600(10) 3_555 . 104_455 N O2 K1 O2 104.1926(5) 3_556 . 4_555 N O2 K1 O2 75.8074(5) 3_556 . 4_556 N O2 K1 W 32.3993(5) 3_556 . 101_445 N O2 K1 W 101.81400(10) 3_556 . 102_545 N O2 K1 W 147.6007(5) 3_556 . 103_555 N O2 K1 W 78.18600(10) 3_556 . 104_455 N O2 K1 O2 59.3605(11) 4_555 . 4_556 N O2 K1 W 78.18600(10) 4_555 . 101_445 N O2 K1 W 32.3993(5) 4_555 . 102_545 N O2 K1 W 101.81400(10) 4_555 . 103_555 N O2 K1 W 147.6007(5) 4_555 . 104_455 N O2 K1 W 78.18600(10) 4_556 . 101_445 N O2 K1 W 32.3993(5) 4_556 . 102_545 N O2 K1 W 101.81400(10) 4_556 . 103_555 N O2 K1 W 147.6007(5) 4_556 . 104_455 N W K1 W 90.0 101_445 . 102_545 N W K1 W 180.0 101_445 . 103_555 N W K1 W 90.0 101_445 . 104_455 N W K1 W 90.0 102_545 . 103_555 N W K1 W 180.0 102_545 . 104_455 N W K1 W 90.0 103_555 . 104_455 N K1 Mn1 O1 68.1176 101_554 . 1_555 N K1 Mn1 O1 127.3173(5) 101_554 . 102_544 N K1 Mn1 O1 127.3173(5) 101_554 . 102_545 N K1 Mn1 O2 104.5629 101_554 . 1_555 N K1 Mn1 O2 53.6193(5) 101_554 . 103_554 N K1 Mn1 O2 53.6193(5) 101_554 . 103_555 N O1 Mn1 O1 91.6614 1_555 . 102_544 N O1 Mn1 O1 91.6614 1_555 . 102_545 N O1 Mn1 O2 172.6805 1_555 . 1_555 N O1 Mn1 O2 93.692 1_555 . 103_554 N O1 Mn1 O2 93.692 1_555 . 103_555 N O1 Mn1 O1 100.0717(12) 102_544 . 102_545 N O1 Mn1 O2 93.0375 102_544 . 1_555 N O1 Mn1 O2 81.6416(12) 102_544 . 103_554 N O1 Mn1 O2 174.33350(10) 102_544 . 103_555 N O1 Mn1 O2 93.0375 102_545 . 1_555 N O1 Mn1 O2 174.33350(10) 102_545 . 103_554 N O1 Mn1 O2 81.6416(12) 102_545 . 103_555 N O2 Mn1 O2 81.45430(10) 1_555 . 103_554 N O2 Mn1 O2 81.45430(10) 1_555 . 103_555 N O2 Mn1 O2 96.1472(12) 103_554 . 103_555 N Mn1 O1 Mn1 129.9152(6) 1_555 . 104_554 N Mn1 O1 Mn1 129.9152(6) 1_555 . 104_555 N Mn1 O1 W 0.0 1_555 . 1_555 N Mn1 O1 W 129.9152(6) 1_555 . 104_554 N Mn1 O1 W 129.9152(6) 1_555 . 104_555 N Mn1 O1 Mn1 100.0717(12) 104_554 . 104_555 N Mn1 O1 W 129.9152(6) 104_554 . 1_555 N Mn1 O1 W 0.0 104_554 . 104_554 N Mn1 O1 W 100.0717(12) 104_554 . 104_555 N Mn1 O1 W 129.9152(6) 104_555 . 1_555 N Mn1 O1 W 100.0717(12) 104_555 . 104_554 N Mn1 O1 W 0.0 104_555 . 104_555 N W O1 W 129.9152(6) 1_555 . 104_554 N W O1 W 129.9152(6) 1_555 . 104_555 N W O1 W 100.0717(12) 104_554 . 104_555 N K1 O2 K1 59.3605(11) 1_554 . 1_555 N K1 O2 Mn1 114.23370(10) 1_554 . 1_555 N K1 O2 Mn1 93.9814(10) 1_554 . 103_554 N K1 O2 Mn1 143.72960(20) 1_554 . 103_555 N K1 O2 W 114.23370(10) 1_554 . 1_555 N K1 O2 W 93.9814(10) 1_554 . 103_554 N K1 O2 W 143.72960(20) 1_554 . 103_555 N K1 O2 Mn1 114.23370(10) 1_555 . 1_555 N K1 O2 Mn1 143.72960(20) 1_555 . 103_554 N K1 O2 Mn1 93.9814(10) 1_555 . 103_555 N K1 O2 W 114.23370(10) 1_555 . 1_555 N K1 O2 W 143.72960(20) 1_555 . 103_554 N K1 O2 W 93.9814(10) 1_555 . 103_555 N Mn1 O2 Mn1 98.54570(10) 1_555 . 103_554 N Mn1 O2 Mn1 98.54570(10) 1_555 . 103_555 N Mn1 O2 W 0.0 1_555 . 1_555 N Mn1 O2 W 98.54570(10) 1_555 . 103_554 N Mn1 O2 W 98.54570(10) 1_555 . 103_555 N Mn1 O2 Mn1 96.1472(12) 103_554 . 103_555 N Mn1 O2 W 98.54570(10) 103_554 . 1_555 N Mn1 O2 W 0.0 103_554 . 103_554 N Mn1 O2 W 96.1472(12) 103_554 . 103_555 N Mn1 O2 W 98.54570(10) 103_555 . 1_555 N Mn1 O2 W 96.1472(12) 103_555 . 103_554 N Mn1 O2 W 0.0 103_555 . 103_555 N W O2 W 98.54570(10) 1_555 . 103_554 N W O2 W 98.54570(10) 1_555 . 103_555 N W O2 W 96.1472(12) 103_554 . 103_555 N K1 W O1 68.1176 101_554 . 1_555 N K1 W O1 127.3173(5) 101_554 . 102_544 N K1 W O1 127.3173(5) 101_554 . 102_545 N K1 W O2 104.5629 101_554 . 1_555 N K1 W O2 53.6193(5) 101_554 . 103_554 N K1 W O2 53.6193(5) 101_554 . 103_555 N O1 W O1 91.6614 1_555 . 102_544 N O1 W O1 91.6614 1_555 . 102_545 N O1 W O2 172.6805 1_555 . 1_555 N O1 W O2 93.692 1_555 . 103_554 N O1 W O2 93.692 1_555 . 103_555 N O1 W O1 100.0717(12) 102_544 . 102_545 N O1 W O2 93.0375 102_544 . 1_555 N O1 W O2 81.6416(12) 102_544 . 103_554 N O1 W O2 174.33350(10) 102_544 . 103_555 N O1 W O2 93.0375 102_545 . 1_555 N O1 W O2 174.33350(10) 102_545 . 103_554 N O1 W O2 81.6416(12) 102_545 . 103_555 N O2 W O2 81.45430(10) 1_555 . 103_554 N O2 W O2 81.45430(10) 1_555 . 103_555 N O2 W O2 96.1472(12) 103_554 . 103_555 N # Powder diffraction data for histogram 2 #============================================================================== # 9. INSTRUMENT CHARACTERIZATION _exptl_special_details ; ? ; # if regions of the data are excluded, the reason(s) are supplied here: _pd_proc_info_excluded_regions ; ? ; # The following item is used to identify the equipment used to record # the powder pattern when the diffractogram was measured at a laboratory # other than the authors' home institution, e.g. when neutron or synchrotron # radiation is used. _pd_instr_location ; ? ; _pd_calibration_special_details # description of the method used # to calibrate the instrument ; ? ; _diffrn_ambient_temperature ? _diffrn_source ? _diffrn_source_target ? _diffrn_source_type ? _diffrn_measurement_device_type ? _diffrn_detector ? _diffrn_detector_type ? # make or model of detector _pd_meas_scan_method ? # options are 'step', 'cont', # 'tof', 'fixed' or # 'disp' (= dispersive) _pd_meas_special_details ; ? ; # The following two items identify the program(s) used (if appropriate). _computing_data_collection ? _computing_data_reduction ? # Describe any processing performed on the data, prior to refinement. # For example: a manual Lp correction or a precomputed absorption correction _pd_proc_info_data_reduction ? # The following item is used for angular dispersive measurements only. _diffrn_radiation_monochromator ? # The following items are used to define the size of the instrument. # Not all distances are appropriate for all instrument types. _pd_instr_dist_src/mono ? _pd_instr_dist_mono/spec ? _pd_instr_dist_src/spec ? _pd_instr_dist_spec/anal ? _pd_instr_dist_anal/detc ? _pd_instr_dist_spec/detc ? # 10. Specimen size and mounting information # The next three fields give the specimen dimensions in mm. The equatorial # plane contains the incident and diffracted beam. _pd_spec_size_axial ? # perpendicular to # equatorial plane _pd_spec_size_equat ? # parallel to # scattering vector # in transmission _pd_spec_size_thick ? # parallel to # scattering vector # in reflection _pd_spec_mounting # This field should be # used to give details of the # container. ; ? ; _pd_spec_mount_mode ? # options are 'reflection' # or 'transmission' _pd_spec_shape ? # options are 'cylinder' # 'flat_sheet' or 'irregular' loop_ _atom_type_symbol _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source K 1.062 0.000 0.000 8.21860 12.7949 7.43980 0.77480 1.05190 213.187 0.86590 41.6841 1.42280 International_Tables_Vol_C Mn 7.935 0.000 0.000 11.2819 5.34090 7.35730 0.34320 3.01930 17.8674 2.24410 83.7543 1.08960 International_Tables_Vol_C O 16.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089 0.25080 International_Tables_Vol_C W 0.065 0.000 0.000 29.0818 1.72029 15.4300 9.22590 14.4327 0.32170 5.11982 57.0560 9.88750 International_Tables_Vol_C _diffrn_radiation_probe x-ray _diffrn_radiation_polarisn_ratio 0.5 loop_ _diffrn_radiation_wavelength _diffrn_radiation_wavelength_wt _diffrn_radiation_type _diffrn_radiation_wavelength_id 1.540600 1.000 CuK\a~1~ 1 1.544400 0.500 CuK\a~2~ 2 _pd_proc_ls_prof_R_factor 0.0426 _pd_proc_ls_prof_wR_factor 0.0569 _pd_proc_ls_prof_wR_expected 0.0274 _refine_ls_R_Fsqd_factor 0.06145 _pd_proc_ls_background_function ; GSAS Background function number 1 with 6 terms. Shifted Chebyshev function of 1st kind 1: 1060.03 2: -1208.63 3: 727.052 4: -383.116 5: 141.412 6: -23.5858 ; _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 3 Surface roughness abs. correction (Suortti) Terms = 0.31883E-01 0.39786 Correction is not refined. ; _exptl_absorpt_correction_T_min 0.08609 _exptl_absorpt_correction_T_max 0.81523 # Extinction correction _gsas_exptl_extinct_corr_T_min 1.00000 _gsas_exptl_extinct_corr_T_max 1.00000 _pd_proc_ls_profile_function ; CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 96.201 #2(GV) = -0.957 #3(GW) = 4.594 #4(LX) = 18.853 #5(LY) = 24.500 #6(trns) = 0.000 #7(asym) = -3.3003 #8(shft) = 3.4041 #9(GP) = 0.000 #10(stec)= -22.45 #11(ptec)= -7.93 #12(sfec)= 0.00 #13(L11) = 0.075 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = -0.051 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_peak_cutoff 0.00500 _pd_proc_info_datetime 2006-12-11T09:53:51 _pd_calc_method 'Rietveld Refinement' #---- raw/calc data loop ----- _pd_meas_2theta_range_min 5.0 _pd_meas_2theta_range_max 80.0 _pd_meas_2theta_range_inc 0.02 _pd_proc_2theta_range_min 5.0 _pd_proc_2theta_range_max 80.0 _pd_proc_2theta_range_inc 0.02 loop_ _pd_meas_counts_total _pd_proc_ls_weight _pd_proc_intensity_bkg_calc _pd_calc_intensity_total 8788.0 0.0 22645.42969 . 8997.0 0.0 22609.10547 . 8857.0 0.0 22572.83203 . 8868.0 0.0 22536.60938 . 8691.0 0.0 22500.42773 . 8805.0 0.0 22464.29688 . 8692.0 0.0 22428.20898 . 8690.0 0.0 22392.17188 . 8631.0 0.0 22356.17969 . 8515.0 0.0 22320.23438 . 8448.0 0.0 22284.34180 . 8498.0 0.0 22248.48633 . 8558.0 0.0 22212.68555 . 8317.0 0.0 22176.92969 . 8190.0 0.0 22141.21680 . 8242.0 0.0 22105.55273 . 8182.0 0.0 22069.93555 . 8194.0 0.0 22034.36914 . 8180.0 0.0 21998.84375 . 8126.0 0.0 21963.36719 . 8144.0 0.0 21927.93750 . 8070.0 0.0 21892.55469 . 8056.0 0.0 21857.21680 . 8016.0 0.0 21821.92578 . 7976.0 0.0 21786.67969 . 7922.0 0.0 21751.47852 . 7869.0 0.0 21716.32617 . 7924.0 0.0 21681.22070 . 7868.0 0.0 21646.15820 . 7859.0 0.0 21611.14648 . 7763.0 0.0 21576.17578 . 7534.0 0.0 21541.25586 . 7639.0 0.0 21506.37891 . 7739.0 0.0 21471.54688 . 7758.0 0.0 21436.76367 . 7610.0 0.0 21402.02148 . 7748.0 0.0 21367.32813 . 7675.0 0.0 21332.68164 . 7645.0 0.0 21298.08008 . 7575.0 0.0 21263.52539 . 7697.0 0.0 21229.01367 . 7359.0 0.0 21194.54688 . 7371.0 0.0 21160.12695 . 7271.0 0.0 21125.75391 . 7406.0 0.0 21091.42383 . 7127.0 0.0 21057.14063 . 7232.0 0.0 21022.90430 . 7095.0 0.0 20988.70898 . 7196.0 0.0 20954.56250 . 7365.0 0.0 20920.45703 . 7267.0 0.0 20886.40039 . 7164.0 0.0 20852.38867 . 7139.0 0.0 20818.42188 . 6902.0 0.0 20784.49805 . 7129.0 0.0 20750.62109 . 7190.0 0.0 20716.78906 . 7005.0 0.0 20683.00195 . 6934.0 0.0 20649.25781 . 6767.0 0.0 20615.56055 . 6934.0 0.0 20581.90625 . 6966.0 0.0 20548.29688 . 6900.0 0.0 20514.73242 . 6813.0 0.0 20481.21484 . 6931.0 0.0 20447.73633 . 6803.0 0.0 20414.30664 . 6690.0 0.0 20380.92383 . 6816.0 0.0 20347.58008 . 6706.0 0.0 20314.28125 . 6661.0 0.0 20281.02930 . 6599.0 0.0 20247.81836 . 6588.0 0.0 20214.65430 . 6709.0 0.0 20181.53516 . 6604.0 0.0 20148.45703 . 6525.0 0.0 20115.42578 . 6551.0 0.0 20082.43750 . 6475.0 0.0 20049.49609 . 6602.0 0.0 20016.59570 . 6593.0 0.0 19983.74023 . 6558.0 0.0 19950.92773 . 6349.0 0.0 19918.15820 . 6545.0 0.0 19885.43555 . 6492.0 0.0 19852.75391 . 6326.0 0.0 19820.11719 . 6256.0 0.0 19787.52148 . 6330.0 0.0 19754.97461 . 6342.0 0.0 19722.46875 . 6235.0 0.0 19690.00391 . 6370.0 0.0 19657.58594 . 6210.0 0.0 19625.20898 . 6163.0 0.0 19592.87695 . 6304.0 0.0 19560.58789 . 6110.0 0.0 19528.34375 . 6181.0 0.0 19496.14063 . 6275.0 0.0 19463.98242 . 6072.0 0.0 19431.86523 . 6230.0 0.0 19399.79297 . 6245.0 0.0 19367.76367 . 6061.0 0.0 19335.77344 . 6019.0 0.0 19303.83398 . 5897.0 0.0 19271.93164 . 5917.0 0.0 19240.07617 . 5918.0 0.0 19208.25977 . 5935.0 0.0 19176.48828 . 5959.0 0.0 19144.76172 . 5904.0 0.0 19113.07422 . 5824.0 0.0 19081.43164 . 6003.0 0.0 19049.83008 . 5923.0 0.0 19018.27148 . 5938.0 0.0 18986.75781 . 5886.0 0.0 18955.28320 . 5866.0 0.0 18923.85352 . 5792.0 0.0 18892.46680 . 5723.0 0.0 18861.11914 . 5815.0 0.0 18829.81445 . 5833.0 0.0 18798.55664 . 5677.0 0.0 18767.33594 . 5774.0 0.0 18736.16016 . 5680.0 0.0 18705.02734 . 5631.0 0.0 18673.93359 . 5609.0 0.0 18642.88477 . 5600.0 0.0 18611.87695 . 5603.0 0.0 18580.91211 . 5697.0 0.0 18549.98828 . 5627.0 0.0 18519.10547 . 5551.0 0.0 18488.26563 . 5474.0 0.0 18457.46680 . 5640.0 0.0 18426.71094 . 5677.0 0.0 18395.99805 . 5552.0 0.0 18365.32617 . 5469.0 0.0 18334.69531 . 5475.0 0.0 18304.10547 . 5338.0 0.0 18273.55859 . 5601.0 0.0 18243.05273 . 5492.0 0.0 18212.58789 . 5571.0 0.0 18182.16406 . 5463.0 0.0 18151.78320 . 5504.0 0.0 18121.44336 . 5558.0 0.0 18091.14453 . 5476.0 0.0 18060.88672 . 5384.0 0.0 18030.67188 . 5350.0 0.0 18000.49609 . 5448.0 0.0 17970.36328 . 5327.0 0.0 17940.26758 . 5390.0 0.0 17910.21680 . 5520.0 0.0 17880.20898 . 5340.0 0.0 17850.23828 . 5358.0 0.0 17820.31055 . 5303.0 0.0 17790.42383 . 5384.0 0.0 17760.57813 . 5398.0 0.0 17730.77148 . 5227.0 0.0 17701.00781 . 5226.0 0.0 17671.28320 . 5310.0 0.0 17641.60156 . 5347.0 0.0 17611.95703 . 5077.0 0.0 17582.35547 . 5161.0 0.0 17552.79297 . 5177.0 0.0 17523.27539 . 5191.0 0.0 17493.79297 . 5141.0 0.0 17464.35547 . 5109.0 0.0 17434.95508 . 5155.0 0.0 17405.59766 . 5152.0 0.0 17376.27930 . 5007.0 0.0 17347.00000 . 5074.0 0.0 17317.76172 . 4959.0 0.0 17288.56641 . 5047.0 0.0 17259.40820 . 5083.0 0.0 17230.29297 . 5085.0 0.0 17201.21484 . 5099.0 0.0 17172.17773 . 4909.0 0.0 17143.18359 . 4964.0 0.0 17114.22461 . 5014.0 0.0 17085.30664 . 5088.0 0.0 17056.43164 . 4882.0 0.0 17027.59375 . 4792.0 0.0 16998.79688 . 5051.0 0.0 16970.03906 . 5010.0 0.0 16941.32227 . 4878.0 0.0 16912.64648 . 4894.0 0.0 16884.00391 . 4884.0 0.0 16855.40820 . 4940.0 0.0 16826.84961 . 4981.0 0.0 16798.32813 . 4815.0 0.0 16769.84766 . 4902.0 0.0 16741.40820 . 4897.0 0.0 16713.00781 . 4849.0 0.0 16684.64648 . 4862.0 0.0 16656.32617 . 4897.0 0.0 16628.04102 . 4900.0 0.0 16599.79688 . 4874.0 0.0 16571.59375 . 4809.0 0.0 16543.42773 . 4823.0 0.0 16515.30273 . 4794.0 0.0 16487.21680 . 4823.0 0.0 16459.16797 . 4740.0 0.0 16431.15820 . 4831.0 0.0 16403.18750 . 4795.0 0.0 16375.25977 . 4634.0 0.0 16347.36621 . 4596.0 0.0 16319.51172 . 4760.0 0.0 16291.69727 . 4718.0 0.0 16263.92285 . 4781.0 0.0 16236.18652 . 4702.0 0.0 16208.48730 . 4824.0 0.0 16180.82910 . 4615.0 0.0 16153.20801 . 4712.0 0.0 16125.62500 . 4705.0 0.0 16098.08301 . 4636.0 0.0 16070.57520 . 4636.0 0.0 16043.11035 . 4559.0 0.0 16015.68164 . 4648.0 0.0 15988.29199 . 4521.0 0.0 15960.94043 . 4634.0 0.0 15933.62891 . 4628.0 0.0 15906.35352 . 4584.0 0.0 15879.11621 . 4508.0 0.0 15851.91797 . 4551.0 0.0 15824.75781 . 4574.0 0.0 15797.63574 . 4530.0 0.0 15770.55176 . 4594.0 0.0 15743.50391 . 4532.0 0.0 15716.49707 . 4577.0 0.0 15689.52734 . 4510.0 0.0 15662.59570 . 4501.0 0.0 15635.69922 . 4525.0 0.0 15608.84473 . 4550.0 0.0 15582.02441 . 4518.0 0.0 15555.24316 . 4427.0 0.0 15528.50098 . 4381.0 0.0 15501.79395 . 4511.0 0.0 15475.12793 . 4333.0 0.0 15448.49609 . 4432.0 0.0 15421.90527 . 4389.0 0.0 15395.34961 . 4443.0 0.0 15368.83105 . 4382.0 0.0 15342.34961 . 4434.0 0.0 15315.90723 . 4398.0 0.0 15289.50098 . 4435.0 0.0 15263.13379 . 4345.0 0.0 15236.80273 . 4262.0 0.0 15210.50879 . 4446.0 0.0 15184.25098 . 4390.0 0.0 15158.03320 . 4385.0 0.0 15131.85156 . 4431.0 0.0 15105.70703 . 4198.0 0.0 15079.59766 . 4352.0 0.0 15053.52637 . 4272.0 0.0 15027.49121 . 4234.0 0.0 15001.49512 . 4426.0 0.0 14975.53516 . 4333.0 0.0 14949.61133 . 4249.0 0.0 14923.72559 . 4252.0 0.0 14897.87402 . 4195.0 0.0 14872.06250 . 4186.0 0.0 14846.28516 . 4407.0 0.0 14820.54590 . 4258.0 0.0 14794.84180 . 4303.0 0.0 14769.17676 . 4222.0 0.0 14743.54590 . 4292.0 0.0 14717.95313 . 4316.0 0.0 14692.39453 . 4335.0 0.0 14666.87598 . 4257.0 0.0 14641.39063 . 4281.0 0.0 14615.94531 . 4193.0 0.0 14590.53125 . 4245.0 0.0 14565.15625 . 4229.0 0.0 14539.81738 . 4178.0 0.0 14514.51465 . 4249.0 0.0 14489.24707 . 4137.0 0.0 14464.01758 . 4199.0 0.0 14438.82324 . 4334.0 0.0 14413.66504 . 4115.0 0.0 14388.54102 . 4221.0 0.0 14363.45703 . 4111.0 0.0 14338.40332 . 4048.0 0.0 14313.39063 . 4157.0 0.0 14288.41113 . 4201.0 0.0 14263.46875 . 4136.0 0.0 14238.56250 . 4207.0 0.0 14213.69043 . 4013.0 0.0 14188.85547 . 4145.0 0.0 14164.05371 . 4138.0 0.0 14139.28809 . 4028.0 0.0 14114.56152 . 4122.0 0.0 14089.86816 . 4203.0 0.0 14065.20996 . 4075.0 0.0 14040.58789 . 3936.0 0.0 14016.00098 . 4103.0 0.0 13991.45117 . 4059.0 0.0 13966.93359 . 4086.0 0.0 13942.45313 . 4000.0 0.0 13918.00684 . 4140.0 0.0 13893.59668 . 3993.0 0.0 13869.22168 . 4046.0 0.0 13844.88184 . 4020.0 0.0 13820.57715 . 4040.0 0.0 13796.30762 . 4141.0 0.0 13772.07324 . 3943.0 0.0 13747.87598 . 4008.0 0.0 13723.70898 . 3898.0 0.0 13699.58008 . 3953.0 0.0 13675.48438 . 3882.0 0.0 13651.42383 . 3981.0 0.0 13627.39941 . 4060.0 0.0 13603.41016 . 3928.0 0.0 13579.45508 . 3904.0 0.0 13555.53320 . 3922.0 0.0 13531.64844 . 3896.0 0.0 13507.79590 . 3962.0 0.0 13483.97949 . 4021.0 0.0 13460.19629 . 3973.0 0.0 13436.45020 . 3875.0 0.0 13412.73633 . 3999.0 0.0 13389.05762 . 3993.0 0.0 13365.41406 . 4015.0 0.0 13341.80371 . 3888.0 0.0 13318.22852 . 3844.0 0.0 13294.68750 . 3885.0 0.0 13271.17969 . 3913.0 0.0 13247.70801 . 3888.0 0.0 13224.26855 . 3897.0 0.0 13200.86523 . 4008.0 0.0 13177.49512 . 3931.0 0.0 13154.16016 . 3881.0 0.0 13130.85645 . 3872.0 0.0 13107.58984 . 3873.0 0.0 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399.99872 1553.81689 1711.0 0.000584 399.85495 1745.70129 1976.0 0.000506 399.71112 1933.86108 2282.0 0.000438 399.56720 2099.33691 2527.0 0.000396 399.42331 2220.67358 2744.0 0.000364 399.27924 2281.69287 2667.0 0.000375 399.13510 2279.96240 2572.0 0.000389 398.99097 2228.38184 2412.0 0.000415 398.84665 2148.01807 2171.0 0.000461 398.70236 2058.60474 1944.0 0.000514 398.55792 1972.78967 1810.0 0.000552 398.41348 1894.62036 1842.0 0.000543 398.26892 1820.46680 1726.0 0.000579 398.12442 1742.66943 1676.0 0.000597 397.97971 1650.98901 1615.0 0.000619 397.83499 1542.88098 1600.0 0.000625 397.69025 1421.68018 1403.0 0.000713 397.54535 1295.29663 1130.0 0.000885 397.40045 1171.81860 961.0 0.001041 397.25543 1057.18506 830.0 0.001205 397.11044 954.81390 829.0 0.001206 396.96530 866.15674 716.0 0.001397 396.82016 791.75891 630.0 0.001587 396.67490 730.04858 606.0 0.001650 396.52966 680.18610 578.0 0.001730 396.38434 640.49628 565.0 0.001770 396.23889 609.31836 558.0 0.001792 396.09344 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0.002387 351.31641 422.95859 426.0 0.002347 351.18362 423.66364 412.0 0.002427 351.05090 424.59140 460.0 0.002174 350.91837 425.73874 454.0 0.002203 350.78601 427.11017 422.0 0.002370 350.65369 428.71634 479.0 0.002088 350.52161 430.57452 408.0 0.002451 350.38962 432.70798 431.0 0.002320 350.25778 435.14560 476.0 0.002101 350.12607 437.92245 459.0 0.002179 349.99457 441.07953 468.0 0.002137 349.86313 444.66327 452.0 0.002212 349.73190 448.72659 469.0 0.002132 349.60083 453.32629 468.0 0.002137 349.46982 458.52426 427.0 0.002342 349.33905 464.38559 514.0 0.001946 349.20837 470.97684 468.0 0.002137 349.07788 478.36505 511.0 0.001957 348.94748 486.61420 506.0 0.001976 348.81732 495.67349 529.0 0.001890 348.68729 505.81082 558.0 0.001792 348.55731 516.94690 565.0 0.001770 348.42761 529.08978 592.0 0.001689 348.29797 542.21600 568.0 0.001761 348.16855 556.26959 536.0 0.001866 348.03918 571.17230 591.0 0.001692 347.91010 586.86115 653.0 0.001531 347.78110 603.35693 644.0 0.001553 347.65228 606.71521 602.0 0.001661 347.52362 625.92786 624.0 0.001603 347.39508 647.50964 728.0 0.001374 347.26672 672.67749 726.0 0.001377 347.13849 702.92358 741.0 0.001350 347.01044 739.88464 784.0 0.001276 346.88257 785.18799 794.0 0.001259 346.75482 840.30035 815.0 0.001227 346.62726 906.38104 863.0 0.001159 346.49988 984.13879 928.0 0.001078 346.37259 1073.67981 1041.0 0.000961 346.24554 1174.31641 1158.0 0.000864 346.11862 1284.28516 1265.0 0.000791 345.99185 1400.32617 1452.0 0.000689 345.86523 1517.16907 1565.0 0.000639 345.73880 1627.38196 1595.0 0.000627 345.61252 1721.07434 1738.0 0.000575 345.48642 1788.86938 1832.0 0.000546 345.36044 1824.32947 1874.0 0.000534 345.23468 1826.94678 1938.0 0.000516 345.10901 1802.49536 1901.0 0.000526 344.98364 1760.55823 1763.0 0.000567 344.85828 1711.02954 1646.0 0.000608 344.73322 1661.53882 1540.0 0.000649 344.60822 1616.34399 1462.0 0.000684 344.48343 1576.25464 1504.0 0.000665 344.35886 1539.23840 1410.0 0.000709 344.23438 1500.75330 1443.0 0.000693 344.11014 1457.60828 1408.0 0.000710 343.98602 1407.11414 1336.0 0.000749 343.86209 1349.83118 1316.0 0.000760 343.73828 1288.73450 1223.0 0.000818 343.61472 1227.78906 1101.0 0.000908 343.49127 1170.59863 1054.0 0.000949 343.36807 1119.72827 1061.0 0.000943 343.24503 1076.62769 962.0 0.001040 343.12207 1041.81689 956.0 0.001046 342.99936 1015.11121 960.0 0.001042 342.87677 995.79364 978.0 0.001022 342.75443 982.74475 959.0 0.001043 342.63220 974.55676 951.0 0.001052 342.51019 969.65967 991.0 0.001009 342.38834 966.46295 1004.0 0.000996 342.26666 963.50977 987.0 0.001013 342.14520 959.61578 1015.0 0.000985 342.02383 953.96277 1061.0 0.000943 341.90271 946.12531 996.0 0.001004 341.78171 936.02148 1035.0 0.000966 341.66095 923.81079 1004.0 0.000996 341.54031 909.76611 928.0 0.001078 341.41992 894.16327 933.0 0.001072 341.29971 877.20660 925.0 0.001081 341.17960 859.00574 932.0 0.001073 341.05978 839.59869 911.0 0.001098 340.94003 819.00208 851.0 0.001175 340.82050 797.27069 799.0 0.001252 340.70111 774.54138 824.0 0.001214 340.58200 751.04822 772.0 0.001295 340.46301 727.10822 743.0 0.001346 340.34427 703.08466 740.0 0.001351 340.22562 679.34497 717.0 0.001395 340.10721 656.22186 630.0 0.001587 339.98901 633.99023 630.0 0.001587 339.87091 612.85443 598.0 0.001672 339.75305 592.95032 599.0 0.001669 339.63535 574.35284 553.0 0.001808 339.51788 557.08636 530.0 0.001887 339.40060 541.13745 502.0 0.001992 339.28345 526.46448 493.0 0.002028 339.16653 513.00787 496.0 0.002016 339.04977 500.69589 471.0 0.002123 338.93323 489.45065 485.0 0.002062 338.81686 479.19168 447.0 0.002237 338.70068 469.83917 436.0 0.002294 338.58466 461.31482 453.0 0.002208 338.46893 453.54453 409.0 0.002445 338.35330 446.45758 437.0 0.002288 338.23785 439.98865 417.0 0.002398 338.12268 434.07690 372.0 0.002688 338.00763 428.66672 375.0 0.002667 337.89285 423.70743 417.0 0.002398 337.77811 419.15277 407.0 0.002457 337.66370 414.96155 376.0 0.002660 337.54941 411.09644 401.0 0.002494 337.43536 407.52423 374.0 0.002674 337.32150 404.21539 371.0 0.002695 337.20779 401.14349 380.0 0.002632 337.09436 398.28564 382.0 0.002618 336.98102 395.62100 375.0 0.002667 336.86795 393.13165 393.0 0.002545 336.75504 390.80139 393.0 0.002545 336.64233 388.61630 343.0 0.002915 336.52988 386.63022 351.0 0.002849 336.41748 384.70016 384.0 0.002604 336.30542 382.88199 364.0 0.002747 336.19348 381.16705 358.0 0.002793 336.08182 379.54767 358.0 0.002793 335.97028 378.01685 395.0 0.002532 335.85898 376.56870 375.0 0.002667 335.74780 375.19760 334.0 0.002994 335.63690 373.89862 350.0 0.002857 335.52618 372.66739 361.0 0.002770 335.41565 371.50003 361.0 0.002770 335.30536 370.42578 364.0 0.002747 335.19522 369.37610 357.0 0.002801 335.08527 368.38080 363.0 0.002755 334.97556 367.43716 373.0 0.002681 334.86606 366.54312 357.0 0.002801 334.75671 365.69666 394.0 0.002538 334.64758 364.89615 347.0 0.002882 334.53873 364.14011 388.0 0.002577 334.42999 363.42755 352.0 0.002841 334.32150 362.75754 342.0 0.002924 334.21317 362.12955 386.0 0.002591 334.10510 361.54327 374.0 0.002674 333.99713 360.99893 338.0 0.002959 333.88947 360.49704 333.0 0.003003 333.78195 360.03860 349.0 0.002865 333.67471 359.62531 385.0 0.002597 333.56763 359.25922 391.0 0.002558 333.46075 358.94357 356.0 0.002809 333.35406 358.68204 347.0 0.002882 333.24756 358.47992 341.0 0.002933 333.14136 358.34302 348.0 0.002874 333.03531 358.27914 351.0 0.002849 332.92941 358.29697 337.0 0.002967 332.82382 358.40726 356.0 0.002809 332.71835 358.62204 349.0 0.002865 332.61313 358.95480 393.0 0.002545 332.50812 359.42081 338.0 0.002959 332.40332 360.03647 365.0 0.002740 332.29868 360.81888 348.0 0.002874 332.19431 361.61298 334.0 0.002994 332.09009 362.78494 353.0 0.002833 331.98615 364.17596 318.0 0.003145 331.88242 365.80115 332.0 0.003012 331.77878 367.67157 325.0 0.003077 331.67551 369.79373 373.0 0.002681 331.57230 372.16553 375.0 0.002667 331.46945 376.35980 367.0 0.002725 331.36667 379.20596 363.0 0.002755 331.26419 382.20535 364.0 0.002747 331.16193 385.56174 346.0 0.002890 331.05981 388.59351 373.0 0.002681 330.95792 391.43802 360.0 0.002778 330.85623 393.93124 350.0 0.002857 330.75479 395.91373 360.0 0.002778 330.65353 397.26056 394.0 0.002538 330.55252 397.91080 353.0 0.002833 330.45169 397.88129 425.0 0.002353 330.35110 398.04730 362.0 0.002762 330.25073 396.98212 386.0 0.002591 330.15048 395.59732 355.0 0.002817 330.05054 394.15268 388.0 0.002577 329.95078 392.44287 342.0 0.002924 329.85126 390.63733 366.0 0.002732 329.75189 388.72562 348.0 0.002874 329.65283 386.67560 372.0 0.002688 329.55386 384.45319 368.0 0.002717 329.45523 382.04391 364.0 0.002747 329.35678 380.25250 388.0 0.002577 329.25848 377.55746 358.0 0.002793 329.16043 374.80231 337.0 0.002967 329.06259 372.05881 377.0 0.002653 328.96500 369.39206 376.0 0.002660 328.86755 366.85339 360.0 0.002778 328.77036 364.47827 335.0 0.002985 328.67340 362.28735 329.0 0.003040 328.57663 360.28857 354.0 0.002825 328.48007 358.48233 329.0 0.003040 328.38376 356.86218 326.0 0.003067 328.28766 355.41867 392.0 0.002551 328.19174 354.53711 392.0 0.002551 328.09607 353.41595 315.0 0.003175 328.00064 352.43350 342.0 0.002924 327.90536 351.57678 363.0 0.002755 327.81033 350.83340 317.0 0.003155 327.71548 350.19180 350.0 0.002857 327.62091 349.64111 361.0 0.002770 327.52652 349.17184 355.0 0.002817 327.43237 348.77533 346.0 0.002890 327.33835 348.44421 352.0 0.002841 327.24463 348.17194 355.0 0.002817 327.15112 347.95291 344.0 0.002907 327.05783 347.78302 327.0 0.003058 326.96475 347.65845 328.0 0.003049 326.87186 347.57648 339.0 0.002950 326.77927 347.53482 336.0 0.002976 326.68677 347.53223 338.0 0.002959 326.59460 347.56766 346.0 0.002890 326.50259 347.64050 328.0 0.003049 326.41083 347.75104 339.0 0.002950 326.31927 347.89963 346.0 0.002890 326.22791 348.08704 301.0 0.003322 326.13678 348.31454 322.0 0.003106 326.04587 348.58371 336.0 0.002976 325.95517 348.89642 374.0 0.002674 325.86469 349.25510 354.0 0.002825 325.77441 349.66281 332.0 0.003012 325.68436 350.12244 357.0 0.002801 325.59457 350.63800 333.0 0.003003 325.50497 351.21390 326.0 0.003067 325.41556 351.85501 361.0 0.002770 325.32642 352.56741 325.0 0.003077 325.23746 353.35760 348.0 0.002874 325.14871 354.23358 366.0 0.002732 325.06018 355.20450 366.0 0.002732 324.97192 356.28119 377.0 0.002653 324.88382 357.47684 369.0 0.002710 324.79599 358.80750 332.0 0.003012 324.70831 360.29309 352.0 0.002841 324.62091 363.11047 400.0 0.002500 324.53369 365.01352 365.0 0.002740 324.44666 367.17358 376.0 0.002660 324.35992 368.33325 401.0 0.002494 324.27335 371.21097 397.0 0.002519 324.18701 374.57489 389.0 0.002571 324.10092 378.55154 395.0 0.002532 324.01498 383.30194 425.0 0.002353 323.92935 389.02631 394.0 0.002538 323.84384 395.96646 414.0 0.002415 323.75864 404.40616 454.0 0.002203 323.67361 415.23441 427.0 0.002342 323.58875 427.67340 453.0 0.002208 323.50415 442.63730 434.0 0.002304 323.41980 457.81458 462.0 0.002165 323.33563 478.84332 485.0 0.002062 323.25168 503.26199 546.0 0.001832 323.16794 531.17194 497.0 0.002012 323.08441 562.50238 579.0 0.001727 323.00116 596.94342 592.0 0.001689 322.91809 633.85742 614.0 0.001629 322.83521 672.16461 702.0 0.001425 322.75259 710.23224 741.0 0.001350 322.67014 745.83295 824.0 0.001214 322.58795 776.30701 837.0 0.001195 322.50595 799.13947 888.0 0.001126 322.42416 812.29498 928.0 0.001078 322.34259 815.48352 936.0 0.001068 322.26123 809.92999 946.0 0.001057 322.18015 798.00757 849.0 0.001178 322.09921 782.44214 829.0 0.001206 322.01859 765.60406 773.0 0.001294 321.93808 749.11182 727.0 0.001376 321.85782 733.70752 768.0 0.001302 321.77777 719.30518 774.0 0.001292 321.69794 705.15344 698.0 0.001433 321.61829 690.13104 678.0 0.001475 321.53894 673.21930 695.0 0.001439 321.45972 653.72931 703.0 0.001422 321.38074 631.83545 622.0 0.001608 321.30203 608.28699 617.0 0.001621 321.22345 584.14343 636.0 0.001572 321.14514 560.44501 565.0 0.001770 321.06705 538.01184 520.0 0.001923 320.98911 517.39063 507.0 0.001972 320.91141 498.88660 475.0 0.002105 320.83395 482.62131 482.0 0.002075 320.75668 468.58765 435.0 0.002299 320.67966 456.69064 444.0 0.002252 320.60287 446.77798 429.0 0.002331 320.52621 438.66312 435.0 0.002299 320.44980 432.14590 420.0 0.002381 320.37360 427.02866 411.0 0.002433 320.29767 423.12946 409.0 0.002445 320.22186 420.29172 454.0 0.002203 320.14630 418.38898 427.0 0.002342 320.07095 417.32635 428.0 0.002336 319.99582 417.03882 424.0 0.002358 319.92093 417.48871 396.0 0.002525 319.84616 418.66269 453.0 0.002208 319.77170 420.56909 409.0 0.002445 319.69739 423.23538 413.0 0.002421 319.62332 426.70709 468.0 0.002137 319.54944 431.04608 453.0 0.002208 319.47580 436.32895 463.0 0.002160 319.40237 442.64368 478.0 0.002092 319.32910 450.08649 507.0 0.001972 319.25604 458.75616 515.0 0.001942 319.18326 468.56122 524.0 0.001908 319.11063 479.96088 509.0 0.001965 319.03824 492.82880 494.0 0.002024 318.96600 507.19598 519.0 0.001927 318.89404 524.01941 577.0 0.001733 318.82224 541.29114 562.0 0.001779 318.75067 559.79297 572.0 0.001748 318.67929 579.23572 590.0 0.001695 318.60812 599.18994 640.0 0.001563 318.53717 619.07776 650.0 0.001538 318.46640 638.19537 613.0 0.001631 318.39587 655.69379 615.0 0.001626 318.32556 671.07764 704.0 0.001420 318.25543 683.80151 743.0 0.001346 318.18546 693.78296 701.0 0.001427 318.11575 701.36700 716.0 0.001397 318.04620 707.75995 768.0 0.001302 317.97690 712.94049 712.0 0.001404 317.90775 718.36389 755.0 0.001325 317.83887 724.86768 808.0 0.001238 317.77014 733.02979 787.0 0.001271 317.70166 743.10486 751.0 0.001332 317.63339 755.01709 800.0 0.001250 317.56528 768.38684 758.0 0.001319 317.49734 782.57532 887.0 0.001127 317.42963 796.71649 873.0 0.001145 317.36215 809.72235 879.0 0.001138 317.29483 820.28009 923.0 0.001083 317.22775 826.91516 944.0 0.001059 317.16083 828.21423 983.0 0.001017 317.09412 823.22211 970.0 0.001031 317.02765 811.84076 923.0 0.001083 316.96130 794.96973 928.0 0.001078 316.89523 774.25989 866.0 0.001155 316.82925 751.62445 808.0 0.001238 316.76358 728.77014 773.0 0.001294 316.69806 706.91223 749.0 0.001335 316.63269 686.67413 708.0 0.001412 316.56760 668.10437 677.0 0.001477 316.50266 650.76306 684.0 0.001462 316.43793 633.88269 680.0 0.001471 316.37344 616.61340 642.0 0.001558 316.30908 598.31488 630.0 0.001587 316.24487 578.77667 641.0 0.001560 316.18097 558.25739 554.0 0.001805 316.11713 537.33282 577.0 0.001733 316.05356 516.67267 506.0 0.001976 315.99023 496.86359 534.0 0.001873 315.92700 478.32947 453.0 0.002208 315.86401 461.32797 447.0 0.002237 315.80118 445.98257 401.0 0.002494 315.73853 432.31845 418.0 0.002392 315.67609 420.29379 411.0 0.002433 315.61383 409.82095 396.0 0.002525 315.55179 400.78162 378.0 0.002646 315.48993 393.03860 383.0 0.002611 315.42822 386.44604 363.0 0.002755 315.36676 380.85580 372.0 0.002688 315.30542 376.12613 389.0 0.002571 315.24423 372.12509 366.0 0.002732 315.18332 368.73517 359.0 0.002786 315.12253 365.85413 333.0 0.003003 315.06195 363.39639 343.0 0.002915 315.00159 361.29138 377.0 0.002653 314.94138 359.48270 352.0 0.002841 314.88135 357.92596 297.0 0.003367 314.82147 356.58731 339.0 0.002950 314.76181 355.44077 339.0 0.002950 314.70233 354.46741 359.0 0.002786 314.64304 353.65344 371.0 0.002695 314.58389 352.98947 388.0 0.002577 314.52490 352.46988 293.0 0.003413 314.46619 352.09207 364.0 0.002747 314.40762 351.85666 362.0 0.002762 314.34921 351.76758 314.0 0.003185 314.29089 351.83258 313.0 0.003195 314.23291 352.06390 358.0 0.002793 314.17499 352.47940 346.0 0.002890 314.11728 353.10452 312.0 0.003205 314.05972 353.97357 332.0 0.003012 314.00238 355.13202 346.0 0.002890 313.94519 356.63928 359.0 0.002786 313.88815 358.57068 359.0 0.002786 313.83130 361.01950 356.0 0.002809 313.77463 364.09818 378.0 0.002646 313.71811 367.93820 395.0 0.002532 313.66177 372.68805 381.0 0.002625 313.60559 378.50937 386.0 0.002591 313.54962 385.56995 376.0 0.002660 313.49377 394.03421 344.0 0.002907 313.43811 404.05176 365.0 0.002740 313.38257 415.74216 396.0 0.002525 313.32727 429.17856 397.0 0.002519 313.27209 444.36713 446.0 0.002242 313.21707 461.22128 441.0 0.002268 313.16223 479.52896 476.0 . . . _pd_meas_number_of_points 3751 _pd_proc_number_of_points 3751 loop_ _refln_index_h _refln_index_k _refln_index_l _pd_refln_wavelength_id _refln_observed_status _refln_F_squared_meas _refln_F_squared_calc _refln_phase_calc _refln_d_spacing _gsas_i100_meas 2 2 0 1 o 1489.595 1564.220 0.00 3.47050 11.05 2 2 0 2 o 1496.273 1564.220 0.00 3.47050 5.54 3 1 0 1 o 5035.203 4889.038 0.00 3.10411 33.91 3 1 0 2 o 4959.414 4889.038 0.00 3.10411 16.66 1 3 0 1 o 14939.402 14518.329 0.00 3.10411 100.00 1 3 0 2 o 14998.044 14518.329 0.00 3.10411 50.10 0 1 1 1 o 58.259 143.436 180.00 2.74131 0.80 0 1 1 2 o 61.356 143.436 180.00 2.74131 0.42 0 4 0 1 o 8933.987 8102.244 180.00 2.45401 46.78 0 4 0 2 o 8882.981 8102.244 180.00 2.45401 23.19 2 1 1 1 o 7512.842 7599.400 0.00 2.39330 75.25 2 1 1 2 o 7365.717 7599.400 0.00 2.39330 36.74 1 2 1 1 o 6349.308 6425.832 180.00 2.39330 65.22 1 2 1 2 o 6245.200 6425.832 180.00 2.39330 31.97 3 3 0 1 o 3802.166 3878.889 180.00 2.31367 18.12 3 3 0 2 o 3806.451 3878.889 180.00 2.31367 9.04 4 2 0 1 o 1346.411 1317.064 0.00 2.19494 6.28 4 2 0 2 o 1337.550 1317.064 0.00 2.19494 3.11 2 4 0 1 o 2983.686 2913.328 0.00 2.19494 14.37 2 4 0 2 o 2972.055 2913.328 0.00 2.19494 7.14 0 3 1 1 o 6094.118 6050.445 180.00 2.15117 57.86 0 3 1 2 o 6176.569 6050.445 180.00 2.15117 29.22 5 1 0 1 o 1934.894 1776.620 0.00 1.92509 8.02 5 1 0 2 o 1928.590 1776.620 0.00 1.92509 3.98 3 2 1 1 o 686.537 730.979 180.00 1.97023 5.59 3 2 1 2 o 663.335 730.979 180.00 1.97023 2.69 2 3 1 1 o 0.003 0.045 180.00 1.97023 0.00 2 3 1 2 o -0.010 0.045 180.00 1.97023 0.00 1 5 0 1 o 2537.500 2430.253 180.00 1.92509 9.73 1 5 0 2 o 2593.058 2430.253 180.00 1.92509 4.96 4 1 1 1 o 7320.479 7611.572 180.00 1.82841 52.23 4 1 1 2 o 7270.482 7611.572 180.00 1.82841 25.83 1 4 1 1 o 5473.989 5701.826 0.00 1.82841 38.40 1 4 1 2 o 5489.409 5701.826 0.00 1.82841 19.18 4 4 0 1 o 1253.451 1502.141 0.00 1.73525 4.12 4 4 0 2 o 1282.135 1502.141 0.00 1.73525 2.10 5 3 0 1 o 59.962 54.438 0.00 1.68344 0.21 5 3 0 2 o 59.833 54.438 0.00 1.68344 0.10 3 5 0 1 o 1134.616 1035.733 0.00 1.68344 3.58 3 5 0 2 o 1133.459 1035.733 0.00 1.68344 1.78 0 6 0 1 o 18625.871 17214.248 0.00 1.63601 55.83 0 6 0 2 o 18724.318 17214.248 0.00 1.63601 27.95 0 5 1 1 o 1425.901 1478.782 0.00 1.61764 8.15 4 3 1 1 o 4.446 4.725 180.00 1.61764 0.04 4 3 1 2 o 4.951 4.725 180.00 1.61764 0.02 0 5 1 2 o 1523.026 1478.782 0.00 1.61764 4.35 3 4 1 1 o 797.113 835.791 0.00 1.61764 4.44 3 4 1 2 o 851.417 835.791 0.00 1.61764 2.37 6 2 0 1 o 3395.313 2972.702 180.00 1.55205 9.02 6 2 0 2 o 3336.859 2972.702 180.00 1.55205 4.41 2 6 0 1 o 1.916 1.417 0.00 1.55205 0.01 2 6 0 2 o 1.875 1.417 0.00 1.55205 0.01 5 2 1 1 o 5270.541 5443.714 0.00 1.53635 27.52 5 2 1 2 o 5125.662 5443.714 0.00 1.53635 13.31 2 5 1 1 o 12760.819 13265.754 180.00 1.53635 68.34 2 5 1 2 o 12505.119 13265.754 180.00 1.53635 33.33 7 1 0 1 o 5.855 31.825 180.00 1.38820 0.00 7 1 0 2 o 45.720 31.825 180.00 1.38820 0.05 6 1 1 1 o 1669.455 1659.297 180.00 1.40485 7.76 0 0 2 1 o 21052.119 20736.225 0.00 1.42745 25.01 6 1 1 2 o 1722.505 1659.297 180.00 1.40485 3.99 0 0 2 2 o 20668.068 20736.225 0.00 1.42745 12.22 1 6 1 1 o 38.463 38.425 180.00 1.40485 0.25 1 7 0 1 o 3605.349 3269.208 180.00 1.38820 7.95 5 5 0 1 o 172.254 154.510 0.00 1.38820 0.42 1 6 1 2 o 40.062 38.425 180.00 1.40485 0.13 1 7 0 2 o 3694.772 3269.208 180.00 1.38820 4.06 5 5 0 2 o 176.988 154.510 0.00 1.38820 0.21 1 1 2 1 o 724.690 640.151 180.00 1.39819 3.18 6 4 0 1 o 379.196 317.041 180.00 1.36124 0.78 1 1 2 2 o 741.733 640.151 180.00 1.39819 1.63 6 4 0 2 o 370.966 317.041 180.00 1.36124 0.38 4 6 0 1 o 3902.945 3230.850 180.00 1.36124 8.29 4 6 0 2 o 3818.779 3230.850 180.00 1.36124 4.03 0 2 2 1 o 1608.801 1317.740 180.00 1.37065 6.92 0 2 2 2 o 1608.885 1317.740 180.00 1.37065 3.45 4 5 1 1 o 2881.549 2857.225 0.00 1.35061 12.19 5 4 1 1 o 13707.187 13563.353 180.00 1.35061 59.20 5 4 1 2 o 13362.618 13563.353 180.00 1.35061 28.72 4 5 1 2 o 2814.873 2857.225 0.00 1.35061 5.92 2 2 2 1 o 341.722 396.453 0.00 1.32014 1.46 6 3 1 1 o 170.462 166.191 180.00 1.30220 0.80 2 2 2 2 o 363.793 396.453 0.00 1.32014 0.77 7 3 0 1 o 4668.896 4638.971 0.00 1.28891 9.26 6 3 1 2 o 160.582 166.191 180.00 1.30220 0.38 7 3 0 2 o 4680.350 4638.971 0.00 1.28891 4.62 3 6 1 1 o 274.875 268.450 180.00 1.30220 1.24 3 7 0 1 o 1944.514 1919.316 0.00 1.28891 3.88 3 6 1 2 o 258.544 268.450 180.00 1.30220 0.58 3 7 0 2 o 1957.889 1919.316 0.00 1.28891 1.95 3 1 2 1 o 1285.151 1324.626 0.00 1.29689 5.21 1 3 2 1 o 3754.589 3869.446 0.00 1.29689 15.09 1 3 2 2 o 3786.172 3869.446 0.00 1.29689 7.58 3 1 2 2 o 1296.165 1324.626 0.00 1.29689 2.62 0 7 1 1 o 187.371 288.628 180.00 1.25865 0.74 0 7 1 2 o 201.069 288.628 180.00 1.25865 0.40 0 8 0 1 o 279.358 268.221 180.00 1.22701 0.51 0 8 0 2 o 283.818 268.221 180.00 1.22701 0.26 0 4 2 1 o 2352.622 2228.477 180.00 1.23389 8.54 7 2 1 1 o 550.827 520.787 180.00 1.21920 2.05 0 4 2 2 o 2399.262 2228.477 180.00 1.23389 4.34 7 2 1 2 o 569.079 520.787 180.00 1.21920 1.06 2 7 1 1 o 1471.276 1396.583 0.00 1.21920 5.21 2 7 1 2 o 1528.029 1396.583 0.00 1.21920 2.70 3 3 2 1 o 1863.317 1638.731 180.00 1.21484 6.64 3 3 2 2 o 1819.024 1638.731 180.00 1.21484 3.23 _reflns_number_total 106 _reflns_limit_h_min 0 _reflns_limit_h_max 8 _reflns_limit_k_min 0 _reflns_limit_k_max 8 _reflns_limit_l_min 0 _reflns_limit_l_max 2 _reflns_d_resolution_high 1.215 _reflns_d_resolution_low 3.470 #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#