############################################################################## ### FullProf-generated CIF output file (version: May 2011) ### ### Template of CIF submission form for structure report ### ############################################################################## # This file has been generated using FullProf.2k taking one example of # structure report provided by Acta Cryst. It is given as a 'template' with # filled structural items. Many other items are left unfilled and it is the # responsibility of the user to properly fill or suppress them. In principle # all question marks '?' should be replaced by the appropriate text or # numerical value depending on the kind of CIF item. # See the document: cif_core.dic (URL: http://www.iucr.org) for details. # Please notify any error or suggestion to: # Juan Rodriguez-Carvajal (jrc@ill.eu) # Improvements will be progressively added as needed. #============================================================================= data_global #============================================================================= # 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 ? #============================================================================= # 1. SUBMISSION DETAILS _publ_contact_author_name ? # Name of author for correspondence _publ_contact_author_address # Address of author for correspondence ; ? ; _publ_contact_author_email ? _publ_contact_author_fax ? _publ_contact_author_phone ? _publ_contact_letter ; ? ; _publ_requested_journal ? _publ_requested_coeditor_name ? _publ_requested_category ? # Acta C: one of CI/CM/CO/FI/FM/FO # Definition of non standard CIF items (Reliability indices used in FULLPROF) loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_info _publ_manuscript_incl_extra_defn # Name Explanation Standard? # ------ ----------- --------- '_pd_proc_ls_prof_cR_factor' 'Prof. R-factor CORRECTED for background' no '_pd_proc_ls_prof_cwR_factor' 'wProf.R-factor CORRECTED for background' no '_pd_proc_ls_prof_cwR_expected' 'wProf.Expected CORRECTED for background' no '_pd_proc_ls_prof_chi2' 'Chi-square for all considered points' no '_pd_proc_ls_prof_echi2' 'Chi-2 for points with Bragg contribution' no #============================================================================= # 3. TITLE AND AUTHOR LIST _publ_section_title ; ' ;' ; _publ_section_title_footnote ; ; # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_footnote _publ_author_address ? #<--'Last name, first name' ; ? ; ; ? ; #============================================================================= # 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 ; ? ; #============================================================================= #============================================================================= # If more than one structure is reported, the remaining sections should be # completed per structure. For each data set, replace the '?' in the # data_? line below by a unique identifier. data_alpha-SrGeDx #============================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'D0.20 Ge1 Sr1' _chemical_formula_weight 160.63 _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products loop_ _atom_type_symbol _atom_type_scat_length_neutron _atom_type_scat_source Sr 0.70200 V.F._Sears_Neutron_News_3_26_(1992) Ge 0.81850 V.F._Sears_Neutron_News_3_26_(1992) D 0.66710 V.F._Sears_Neutron_News_3_26_(1992) #============================================================================= # 6. POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'C m c m' _symmetry_space_group_name_Hall '-C 2c 2' loop_ _symmetry_equiv_pos_as_xyz #<--must include 'x,y,z' 'x,y,z' 'x,-y,-z' '-x,y,-z+1/2' '-x,-y,z+1/2' '-x,-y,-z' '-x,y,z' 'x,-y,z+1/2' 'x,y,-z+1/2' 'x+1/2,y+1/2,z' 'x+1/2,-y+1/2,-z' '-x+1/2,y+1/2,-z+1/2' '-x+1/2,-y+1/2,z+1/2' '-x+1/2,-y+1/2,-z' '-x+1/2,y+1/2,z' 'x+1/2,-y+1/2,z+1/2' 'x+1/2,y+1/2,-z+1/2' _cell_length_a 4.7659(5) _cell_length_b 11.8281(14) _cell_length_c 4.1542(5) _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 90.00000 _cell_volume 234.18(5) _cell_formula_units_Z 4 _cell_measurement_reflns_used 73 _cell_measurement_theta_min 18.2 _cell_measurement_theta_max 129.2 _cell_measurement_temperature 618 _cell_measurement_pressure 5000 _cell_special_details ; ? ; # 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 # The next five fields are character fields that describe the specimen. _pd_spec_mounting # This field should be # used to give details of the # container. ; 'sapphire single crystal cell under 5 MPa hydrogen pressure' ; _pd_spec_mount_mode 'transmission' # options are 'reflection' # or 'transmission' _pd_spec_shape 'cylinder' # options are 'cylinder' # 'flat_sheet' or 'irregular' _pd_char_particle_morphology ? _pd_char_colour 'grey' # use ICDD colour descriptions # The following three fields describe the preparation of the specimen. # 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 ? # The next four fields are normally only needed for transmission experiments. _exptl_absorpt_coefficient_mu ? _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #============================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; # 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 ; 'D20 diffractometer, ILL, Grenoble, France' ; _pd_calibration_special_details # description of the method used # to calibrate the instrument ; ? ; _diffrn_ambient_temperature 618 _diffrn_source 'nuclear reactor' _diffrn_radiation_type 'neutron' _diffrn_radiation_wavelength 1.86727 _diffrn_source_type 'constant wave length neutron diffraction' # Put here the diffractometer and site _diffrn_radiation_monochromator ? _diffrn_measurement_device_type 'ILL D20 two-axis diffractometer' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? # Not in version 2.0.1 _diffrn_detector ? _diffrn_detector_type ? # make or model of detector _pd_meas_scan_method 'fixed' # options are 'step', 'cont', # 'tof', 'fixed' or # 'disp' (= dispersive) _pd_meas_special_details ; ? ; # The following four items give details of the measured (not processed) # powder pattern. Angles are in degrees. _pd_meas_number_of_points 2987 _pd_meas_2theta_range_min 0.35240 _pd_meas_2theta_range_max 150.15240 _pd_meas_2theta_range_inc 0.050187 #============================================================================= # 8. REFINEMENT DATA _refine_special_details ; ? ; # Use the next field to give any special details about the fitting of the # powder pattern. _pd_proc_ls_special_details ; ? ; # The next three items are given as text. _pd_proc_ls_profile_function ? _pd_proc_ls_background_function ? _pd_proc_ls_pref_orient_corr ; ? ; # The following profile R-factors are NOT CORRECTED for background # The sum is extended to all non-excluded points. # These are the current CIF standard _pd_proc_ls_prof_R_factor 3.1484 _pd_proc_ls_prof_wR_factor 4.1543 _pd_proc_ls_prof_wR_expected 1.6895 # The following profile R-factors are CORRECTED for background # The sum is extended to all non-excluded points. # These items are not in the current CIF standard, but are defined above _pd_proc_ls_prof_cR_factor 13.6368 _pd_proc_ls_prof_cwR_factor 13.0302 _pd_proc_ls_prof_cwR_expected 5.2992 # The following items are not in the CIF standard, but are defined above _pd_proc_ls_prof_chi2 6.0462 _pd_proc_ls_prof_echi2 6.0462 # Items related to LS refinement _refine_ls_R_I_factor 3.8220 _refine_ls_number_reflns 98 _refine_ls_number_parameters 72 _refine_ls_number_restraints 0 _refine_ls_goodness_of_fit_all 2.45 _refine_ls_shift/su_max 0.05 # The following four items apply to angular dispersive measurements. # 2theta minimum, maximum and increment (in degrees) are for the # intensities used in the refinement. _pd_proc_2theta_range_min 0.4663 _pd_proc_2theta_range_max 150.2663 _pd_proc_2theta_range_inc 0.050187 _pd_proc_wavelength 1.867270 _pd_block_diffractogram_id ? # The id used for the block containing # the powder pattern profile (section 11) # Give appropriate details in the next two text fields. _pd_proc_info_excluded_regions ? _pd_proc_info_data_reduction ? # The following items are used to identify the programs used. _computing_data_collection ? _computing_structure_solution ? _computing_structure_refinement FULLPROF _computing_molecular_graphics ? _computing_publication_material ? #============================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type # Not in version 2.0.1 _atom_site_type_symbol Sr1 0.00000 0.3568(2) 0.25000 0.061(2) 1.00000 Uiso Sr Ge1 0.00000 0.0679(3) 0.25000 0.0337(17) 1.00000 Uiso Ge D1 0.00000 0.7509(12) 0.25000 0.027(7) 0.204(4) Uiso D # Note: if the displacement parameters were refined anisotropically # the U matrices should be given as for single-crystal studies. #=============================================================================# # MOLECULAR GEOMETRY # #=============================================================================# loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Sr1 D1 2.437(8) 2_565 ? Sr1 D1 2.437(8) 2_566 ? Sr1 D1 2.692(7) 9_445 ? Sr1 D1 2.692(7) 9_545 ? Ge1 Ge1 2.626(3) 2_555 ? Ge1 Ge1 2.626(3) 2_556 ? Ge1 D1 2.985(11) 2_565 ? Ge1 D1 2.985(11) 2_566 ? D1 Sr1 2.437(8) 2_565 ? D1 Sr1 2.437(8) 2_566 ? D1 Sr1 2.692(7) 9_455 ? D1 Sr1 2.692(7) 9_555 ? D1 Ge1 2.985(11) 2_565 ? D1 Ge1 2.985(11) 2_566 ? 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_3 _geom_angle_publ_flag D1 Sr1 D1 117.0(3) 2_565 2_566 ? D1 Sr1 D1 75.9(2) 2_565 9_445 ? D1 Sr1 D1 75.9(2) 2_565 9_545 ? D1 Sr1 D1 75.9(2) 2_566 9_445 ? D1 Sr1 D1 75.9(2) 2_566 9_545 ? D1 Sr1 D1 124.5(2) 9_445 9_545 ? Ge1 Ge1 Ge1 104.57(10) 2_555 2_556 ? Ge1 Ge1 D1 83.6(5) 2_555 2_565 ? Ge1 Ge1 D1 171.8(5) 2_555 2_566 ? Ge1 Ge1 D1 171.8(5) 2_556 2_565 ? Ge1 Ge1 D1 83.6(5) 2_556 2_566 ? D1 Ge1 D1 88.2(3) 2_565 2_566 ? Sr1 D1 Sr1 117.0(3) 2_565 2_566 ? Sr1 D1 Sr1 104.1(2) 2_565 9_455 ? Sr1 D1 Sr1 104.1(2) 2_565 9_555 ? Sr1 D1 Ge1 77.4(3) 2_565 2_565 ? Sr1 D1 Ge1 165.6(3) 2_565 2_566 ? Sr1 D1 Sr1 104.1(2) 2_566 9_455 ? Sr1 D1 Sr1 104.1(2) 2_566 9_555 ? Sr1 D1 Ge1 165.6(3) 2_566 2_565 ? Sr1 D1 Ge1 77.4(3) 2_566 2_566 ? Sr1 D1 Sr1 124.5(2) 9_455 9_555 ? Sr1 D1 Ge1 70.5(2) 9_455 2_565 ? Sr1 D1 Ge1 70.5(2) 9_455 2_566 ? Sr1 D1 Ge1 70.5(2) 9_555 2_565 ? Sr1 D1 Ge1 70.5(2) 9_555 2_566 ? Ge1 D1 Ge1 88.2(3) 2_565 2_566 ? #============================================================================= # The following lines are used to test the character set of files sent by # network email or other means. They are not part of the CIF data set. # abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789 # !@#$%^&*()_+{}:"~<>?|\-=[];'`,./