############################################################################## ### FullProf-generated CIF output file (version: December 2016) ### ### 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_FeVF8Ow2 #============================================================================= # 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 ; 'Fe1.3V1.7F8Ow2' ; _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_Fe1.3V1.7F8Ow2 #============================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety 'F8 Fe1.30 O2 V1.70' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'F8 Fe1.30 O2 V1.70' _chemical_formula_weight 343.19 _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products loop_ _atom_type_symbol _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source fe+2 11.04240 4.65380 7.37400 0.30530 4.13460 12.05460 0.43990 31.28090 1.00970 -1.17900 3.20400 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 v+3 9.43141 6.39535 7.74190 0.38335 2.15343 15.19080 0.01687 63.96900 0.65657 0.03500 2.11000 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 fe+3 11.17640 4.61470 7.38630 0.30050 3.39480 11.67290 0.07240 38.55660 0.97070 -1.17900 3.20400 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080 0.04700 0.03200 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 f 3.53920 10.28250 2.64120 4.29440 1.51700 0.26150 1.02430 26.14760 0.27760 0.06900 0.05300 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 #============================================================================= # 6. POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'C 2/m' _symmetry_space_group_name_Hall '-C 2y' loop_ _symmetry_equiv_pos_as_xyz #<--must include 'x,y,z' 'x,y,z' '-x,y,-z' '-x,-y,-z' 'x,-y,z' 'x+1/2,y+1/2,z' '-x+1/2,y+1/2,-z' '-x+1/2,-y+1/2,-z' 'x+1/2,-y+1/2,z' _cell_length_a 7.5832(4) _cell_length_b 7.4812(3) _cell_length_c 7.5267(4) _cell_angle_alpha 90.0000 _cell_angle_beta 119.925(3) _cell_angle_gamma 90.0000 _cell_volume 370.07(3) _cell_formula_units_Z 2 _cell_measurement_temperature 296 _cell_special_details ; ? ; # The next three fields give the specimen dimensions in mm. The equatorial # plane contains the incident and diffracted beam. _exptl_crystal_colour 'dark green' _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. ; ? ; _pd_spec_mount_mode ? # options are 'reflection' # or 'transmission' _pd_spec_shape ? # options are 'cylinder' # 'flat_sheet' or 'irregular' _pd_char_particle_morphology ? _pd_char_colour ? # 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 ; ? ; _pd_calibration_special_details # description of the method used # to calibrate the instrument ; ? ; _diffrn_ambient_temperature 296(2) _diffrn_source 'X-ray tube' _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.540600 _diffrn_radiation_monochromator ? _diffrn_measurement_device_type 'Panalytical XPERT-PRO' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _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 four items give details of the measured (not processed) # powder pattern. Angles are in degrees. _pd_meas_number_of_points 7660 _pd_meas_2theta_range_min 10.00036 _pd_meas_2theta_range_max 137.99196 _pd_meas_2theta_range_inc 0.016711 #============================================================================= # 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 1.7683 _pd_proc_ls_prof_wR_factor 2.3847 _pd_proc_ls_prof_wR_expected 1.6675 # 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 25.0243 _pd_proc_ls_prof_cwR_factor 13.6661 _pd_proc_ls_prof_cwR_expected 9.5558 # The following items are not in the CIF standard, but are defined above _pd_proc_ls_prof_chi2 2.0453 _pd_proc_ls_prof_echi2 2.1671 _refine_ls_goodness_of_fit_all 1.4304 # Items related to LS refinement _refine_ls_R_I_factor 4.0082 _refine_ls_number_reflns 405 _refine_ls_number_parameters 84 _refine_ls_number_restraints 0 # 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 9.8791 _pd_proc_2theta_range_max 137.8707 _pd_proc_2theta_range_inc 0.016711 _pd_proc_wavelength 1.540600 _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 _atom_site_type_symbol Fe1 0.00000 0.50000 0.00000 0.0426(14) 1.00000 Uiso Fe V1 0.25000 0.25000 0.50000 0.0194(7) 0.85000 Uiso V Fe2 0.25000 0.25000 0.50000 0.0194(7) 0.15000 Uiso Fe O1 0.2083(10) 0.00000 -0.0182(14) 0.0507(11) 1.00000 Uiso O F1 0.00000 0.2142(9) 0.50000 0.0507(11) 1.00000 Uiso F F2 0.2415(11) 0.00000 0.4259(10) 0.0507(11) 1.00000 Uiso F F3 0.1012(10) 0.3018(5) 0.2170(4) 0.0507(11) 1.00000 Uiso F # Note: if the displacement parameters were refined anisotropically # the U matrices should be given as for single-crystal studies. #============================================================================= # 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY _geom_special_details ? 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 Fe1 O1 2.147(9) 5_455 ? Fe1 O1 2.147(9) 6_555 ? Fe1 F3 2.051(3) 1_555 ? Fe1 F3 2.051(3) 2_555 ? Fe1 F3 2.051(3) 3_565 ? Fe1 F3 2.051(3) 4_565 ? V1 F1 1.9146(9) 1_555 ? V1 F1 1.9146(9) 7_556 ? V1 F2 1.944(2) 1_555 ? V1 F2 1.944(2) 6_556 ? V1 F3 1.887(3) 1_555 ? V1 F3 1.887(3) 7_556 ? Fe2 F1 1.9146(9) 1_555 ? Fe2 F1 1.9146(9) 7_556 ? Fe2 F2 1.944(2) 1_555 ? Fe2 F2 1.944(2) 6_556 ? Fe2 F3 1.887(3) 1_555 ? Fe2 F3 1.887(3) 7_556 ? O1 Fe1 2.147(9) 5_545 ? F1 V1 1.9146(9) 1_555 ? F1 V1 1.9146(9) 2_556 ? F1 Fe2 1.9146(9) 1_555 ? F1 Fe2 1.9146(9) 2_556 ? F2 V1 1.944(2) 1_555 ? F2 V1 1.944(2) 4_555 ? F2 Fe2 1.944(2) 1_555 ? F2 Fe2 1.944(2) 4_555 ? F3 Fe1 2.051(3) 1_555 ? F3 V1 1.887(3) 1_555 ? F3 Fe2 1.887(3) 1_555 ? 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 O1 Fe1 O1 180.0(8) 5_455 6_555 ? O1 Fe1 F3 90.9(4) 5_455 1_555 ? O1 Fe1 F3 89.1(5) 5_455 2_555 ? O1 Fe1 F3 89.1(5) 5_455 3_565 ? O1 Fe1 F3 90.9(4) 5_455 4_565 ? O1 Fe1 F3 89.1(5) 6_555 1_555 ? O1 Fe1 F3 90.9(4) 6_555 2_555 ? O1 Fe1 F3 90.9(4) 6_555 3_565 ? O1 Fe1 F3 89.1(5) 6_555 4_565 ? F3 Fe1 F3 87.37(20) 1_555 2_555 ? F3 Fe1 F3 180.0(3) 1_555 3_565 ? F3 Fe1 F3 92.6(2) 1_555 4_565 ? F3 Fe1 F3 92.6(2) 2_555 3_565 ? F3 Fe1 F3 180.0(3) 2_555 4_565 ? F3 Fe1 F3 87.37(20) 3_565 4_565 ? F1 V1 F1 180.00(9) 1_555 7_556 ? F1 V1 F2 88.5(4) 1_555 1_555 ? F1 V1 F2 91.5(3) 1_555 6_556 ? F1 V1 F3 89.7(3) 1_555 1_555 ? F1 V1 F3 90.3(3) 1_555 7_556 ? F1 V1 F2 91.5(3) 7_556 1_555 ? F1 V1 F2 88.5(4) 7_556 6_556 ? F1 V1 F3 90.3(3) 7_556 1_555 ? F1 V1 F3 89.7(3) 7_556 7_556 ? F2 V1 F2 180.0(2) 1_555 6_556 ? F2 V1 F3 87.6(2) 1_555 1_555 ? F2 V1 F3 92.4(3) 1_555 7_556 ? F2 V1 F3 92.4(3) 6_556 1_555 ? F2 V1 F3 87.6(2) 6_556 7_556 ? F3 V1 F3 180.0(3) 1_555 7_556 ? F1 Fe2 F1 180.00(9) 1_555 7_556 ? F1 Fe2 F2 88.5(4) 1_555 1_555 ? F1 Fe2 F2 91.5(3) 1_555 6_556 ? F1 Fe2 F3 89.7(3) 1_555 1_555 ? F1 Fe2 F3 90.3(3) 1_555 7_556 ? F1 Fe2 F2 91.5(3) 7_556 1_555 ? F1 Fe2 F2 88.5(4) 7_556 6_556 ? F1 Fe2 F3 90.3(3) 7_556 1_555 ? F1 Fe2 F3 89.7(3) 7_556 7_556 ? F2 Fe2 F2 180.0(2) 1_555 6_556 ? F2 Fe2 F3 87.6(2) 1_555 1_555 ? F2 Fe2 F3 92.4(3) 1_555 7_556 ? F2 Fe2 F3 92.4(3) 6_556 1_555 ? F2 Fe2 F3 87.6(2) 6_556 7_556 ? F3 Fe2 F3 180.0(3) 1_555 7_556 ? V1 F1 V1 163.92(4) 1_555 2_556 ? V1 F1 Fe2 163.92(4) 1_555 2_556 ? V1 F1 Fe2 163.92(4) 2_556 1_555 ? Fe2 F1 Fe2 163.92(4) 1_555 2_556 ? V1 F2 V1 148.44(9) 1_555 4_555 ? V1 F2 Fe2 148.44(9) 1_555 4_555 ? V1 F2 Fe2 148.44(9) 4_555 1_555 ? Fe2 F2 Fe2 148.44(9) 1_555 4_555 ? Fe1 F3 V1 145.37(12) 1_555 1_555 ? Fe1 F3 Fe2 145.37(12) 1_555 1_555 ?