LMucko/crystallography-open-database huggingface dataset:
Crystal structure of octastrontium bistrinitridoferrate(III) dinitridoferrate(II), Sr8[FeN3]2[FeN2]
Joanna Katarzyna Bendyna; Peter Höhn; Rüdiger Kniep; Zeitschrift für Kristallographie - New Crystal Structures 223 (2008) 181–; doi:

data_8102988
_publ_section_title
;
 Crystal structure of octastrontium bistrinitridoferrate(III)
 dinitridoferrate(II), Sr8[FeN3]2[FeN2]
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              181
_journal_volume                  223
_journal_year                    2008
_chemical_formula_sum            'Fe3 N8 Sr8'
_chemical_name_systematic
; 
Octastrontium bis [trinitridoferrate(III)] [dinitridoferrate(II)]
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 106.2445(4)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   18.80580(14)
_cell_length_b                   5.31658(4)
_cell_length_c                   7.50699(6)
_cell_measurement_temperature    295.15
_cell_volume                     720.603(10)
_computing_molecular_graphics    'Diamond (Brandenburg, 1999)'
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           X-ray
_pd_char_colour                  black
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.005000
_pd_meas_2theta_range_max        100.50500
_pd_meas_2theta_range_min        3.03000
_pd_meas_number_of_points        19496
_pd_proc_2theta_range_inc        0.005000
_pd_proc_2theta_range_max        100.5607
_pd_proc_2theta_range_min        3.0857
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        2.6471
_pd_proc_ls_prof_wR_expected     2.3526
_pd_proc_ls_prof_wR_factor       3.7218
_pd_proc_wavelength              1.789190
_pd_spec_mounting                ' 'Kapton foil''
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              5
_pd_spec_size_equat              5
_pd_spec_size_thick              .1
_refine_ls_number_parameters     38
_refine_ls_number_reflns         294
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            5.4174
_cod_data_source_file            409949.cff
_cod_data_source_block           Sr8Fe3N8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        720.602(9)
_cod_original_sg_symbol_H-M      'C 2/M'
_cod_database_code               8102988
_pd_proc_ls_prof_cr_factor       12.7797
_pd_proc_ls_prof_cwr_factor      11.6673
_pd_proc_ls_prof_cwr_expected    7.3749
_pd_proc_ls_prof_chi2            2.5028
_pd_proc_ls_prof_echi2           2.5723
Crystal structures of gadolinium pentagermanide, GdGe5 and neodymium pentagermanide, NdGe5
Katrin Meier; Alexander Kerkau; Ulrich Schwarz; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 373–; doi:

data_8103030
_publ_section_title
;
 Crystal structures of gadolinium pentagermanide, GdGe5 and neodymium
 pentagermanide, NdGe5
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              373
_journal_volume                  224
_journal_year                    2009
_chemical_formula_sum            'Ge5 Nd'
_chemical_formula_weight         1014.38
_space_group_IT_number           25
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 -2'
_symmetry_space_group_name_H-M   'P m m 2'
_audit_creation_method           'WinCSD program'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.9894(5)
_cell_length_b                   6.1988(5)
_cell_length_c                   9.863(1)
_cell_measurement_temperature    295
_cell_volume                     243.91(4)
_computing_cell_refinement       WinCSD
_computing_data_reduction        WinCSD
_computing_structure_refinement  WinCSD
_diffrn_radiation_detector       'nine crystal multi-analyser stage'
_diffrn_radiation_monochromator  'Si 111 double-crystal monochromator'
_diffrn_radiation_source         'synchrotron ID31 ESRF'
_diffrn_radiation_type           x-ray
_diffrn_radiation_wavelength     0.39987841
_diffrn_reflns_theta_max         22.7
_exptl_absorpt_coefficient_mu    10.26
_exptl_crystal_density_diffrn    6.8942(2)
_exptl_crystal_F_000             440
_pd_char_colour                  black
_pd_char_particle_morphology     'size < 0.063mm'
_pd_meas_2theta_range_inc        0.002000
_pd_meas_2theta_range_max        45.04000
_pd_meas_2theta_range_min        2.48800
_pd_meas_number_of_points        21275
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     14
_refine_ls_number_reflns         540
_refine_ls_R_factor_gt           0.1071
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     'w = 1/[Y~i~+\s(Y~i~)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1233
_cod_data_source_file            710017.cff
_cod_data_source_block           NdGe5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[Y~i~+\s(Y~i~)]' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[Y~i~+\s(Y~i~)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        243.91(8)
_cod_original_sg_symbol_H-M      'I m m m'
_cod_original_formula_sum        'Nd1 Ge5'
_cod_database_code               8103030
Decomposition of Silver Carbonate; the Crystal Structure of Two High-Temperature Modifications of Ag2CO3
P. Norby; R. Dinnebier; A. N. Fitch; Inorganic Chemistry 41 (2002) 3628–3637; doi:10.1021/ic0111177

data_4318187
_publ_section_title
;
 Decomposition of Silver Carbonate; the Crystal Structure of Two
 High-Temperature Modifications of Ag2CO3
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3628
_journal_page_last               3637
_journal_paper_doi               10.1021/ic0111177
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C Ag2 O3'
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_creation_date             'Oct 23 13:47:26'
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' Oct 23 13:47:26 2001  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 91.97130(30)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   4.852090(22)
_cell_length_b                   9.54888(4)
_cell_length_c                   3.253628(15)
_cell_volume                     150.6580(12)
_computing_structure_refinement  GSAS
_pd_block_id                     'Oct 23 13:47:26 |PHASE_1||'
_pd_phase_name                   lt-Ag2CO3
_refine_ls_goodness_of_fit_all   1.04
_refine_ls_number_parameters     38
_refine_ls_number_restraints     0
_refine_ls_shift/esd_max         6.62
_refine_ls_shift/esd_mean        1.50
_cod_data_source_file            ic0111177_1.cif
_cod_data_source_block           A_R_phase_1
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4318187
_cod_database_fobs_code          4318187
Decomposition of Silver Carbonate; the Crystal Structure of Two High-Temperature Modifications of Ag2CO3
P. Norby; R. Dinnebier; A. N. Fitch; Inorganic Chemistry 41 (2002) 3628–3637; doi:10.1021/ic0111177

data_4318188
_publ_section_title
;
 Decomposition of Silver Carbonate; the Crystal Structure of Two
 High-Temperature Modifications of Ag2CO3
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3628
_journal_page_last               3637
_journal_paper_doi               10.1021/ic0111177
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'Ag2 O'
_space_group_IT_number           224
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4bc 2bc 3'
_symmetry_space_group_name_H-M   'P n -3 m :2'
_audit_creation_date             'Oct 23 13:49:42'
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' Oct 23 13:49:42 2001  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   4.73061(6)
_cell_length_b                   4.73061
_cell_length_c                   4.73061
_cell_volume                     105.8648(13)
_computing_structure_refinement  GSAS
_pd_block_id                     'Oct 23 13:49:42 |PHASE_1||'
_pd_phase_name                   Ag2O
_refine_ls_goodness_of_fit_all   2.16
_refine_ls_number_parameters     9
_refine_ls_number_restraints     0
_refine_ls_shift/esd_max         .39
_refine_ls_shift/esd_mean        .11
_cod_data_source_file            ic0111177_2.cif
_cod_data_source_block           AG2O350_phase_1
_cod_original_sg_symbol_H-M      'P n 3 m'
_cod_database_code               4318188
_cod_database_fobs_code          4318188
Decomposition of Silver Carbonate; the Crystal Structure of Two High-Temperature Modifications of Ag2CO3
P. Norby; R. Dinnebier; A. N. Fitch; Inorganic Chemistry 41 (2002) 3628–3637; doi:10.1021/ic0111177

data_4318189
_publ_section_title
;
 Decomposition of Silver Carbonate; the Crystal Structure of Two
 High-Temperature Modifications of Ag2CO3
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3628
_journal_page_last               3637
_journal_paper_doi               10.1021/ic0111177
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C Ag2 O3'
_space_group_IT_number           189
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 -2'
_symmetry_space_group_name_H-M   'P -6 2 m'
_audit_creation_date             'Oct 23 13:50:32'
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' Oct 23 13:50:32 2001  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            3
_cell_length_a                   9.09243(4)
_cell_length_b                   9.09243
_cell_length_c                   3.324938
_cell_volume                     238.0533(10)
_computing_structure_refinement  GSAS
_pd_block_id                     'Oct 23 13:50:32 |PHASE_1||'
_pd_phase_name                   alpha_Ag2CO3
_refine_ls_goodness_of_fit_all   0.48
_refine_ls_number_parameters     25
_refine_ls_number_restraints     2
_refine_ls_shift/esd_max         4.48
_refine_ls_shift/esd_mean        .44
_cod_data_source_file            ic0111177_3.cif
_cod_data_source_block           ALPHA_R3_phase_1
_cod_database_code               4318189
_cod_database_fobs_code          4318189
Decomposition of Silver Carbonate; the Crystal Structure of Two High-Temperature Modifications of Ag2CO3
P. Norby; R. Dinnebier; A. N. Fitch; Inorganic Chemistry 41 (2002) 3628–3637; doi:10.1021/ic0111177

data_4318190
_publ_section_title
;
 Decomposition of Silver Carbonate; the Crystal Structure of Two
 High-Temperature Modifications of Ag2CO3
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3628
_journal_page_last               3637
_journal_paper_doi               10.1021/ic0111177
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C Ag2 O3'
_space_group_IT_number           159
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_audit_creation_date             'Oct 23 13:50:13'
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' Oct 23 13:50:13 2001  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   9.171600(35)
_cell_length_b                   9.1716
_cell_length_c                   6.51758(4)
_cell_volume                     474.796(3)
_computing_structure_refinement  GSAS
_pd_block_id                     'Oct 23 13:50:13 |PHASE_1||'
_pd_phase_name                   beta-Ag2CO3
_refine_ls_goodness_of_fit_all   0.46
_refine_ls_number_parameters     37
_refine_ls_shift/esd_max         12.18
_refine_ls_shift/esd_mean        3.24
_cod_data_source_file            ic0111177_4.cif
_cod_data_source_block           BETA_R_phase_1
_cod_database_code               4318190
_cod_database_fobs_code          4318190
Crystal structure of anhydrous 5-aminotetrazole and its high-pressure behavior
Fujihisa, Hiroshi; Honda, Kazumasa; Obata, Shigeaki; Yamawaki, Hiroshi; Takeya, Satoshi; Gotoh, Yoshito; Matsunaga, Takehiro; CrystEngComm 13 (2011) 99–; doi:10.1039/c0ce00278j

data_7205235
_publ_section_title
;
 Crystal structure of anhydrous 5-aminotetrazole and its high-pressure
 behavior
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              99
_journal_paper_doi               10.1039/c0ce00278j
_journal_volume                  13
_journal_year                    2011
_chemical_formula_iupac          'C H3 N5'
_chemical_formula_moiety         'C H3 N5'
_chemical_formula_sum            'C H3 N5'
_chemical_formula_weight         85.07
_chemical_name_common            1H-5aminotetrazole
_chemical_name_systematic        1H-5aminotetrazole
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             2010-08-17
_audit_creation_method           'Materials Studio'
_audit_update_record
;
2010-08-19 # Formatted by publCIF
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   5.0900
_cell_length_b                   3.6663
_cell_length_c                   18.0741
_cell_measurement_reflns_used    28
_cell_measurement_temperature    298
_cell_measurement_theta_max      40.0
_cell_measurement_theta_min      3.0
_cell_volume                     337.289
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  Rigaku
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_description       powder
_exptl_crystal_F_000             176
_refine_ls_number_parameters     6
_refine_ls_wR_factor_ref         0.0736
_cod_data_source_file            C0CE00278J.TXT
_cod_data_source_block           5-ATZ_1bar
_cod_original_cell_volume        337.29
_cod_database_code               7205235
Crystal structure of anhydrous 5-aminotetrazole and its high-pressure behavior
Fujihisa, Hiroshi; Honda, Kazumasa; Obata, Shigeaki; Yamawaki, Hiroshi; Takeya, Satoshi; Gotoh, Yoshito; Matsunaga, Takehiro; CrystEngComm 13 (2011) 99–; doi:10.1039/c0ce00278j

data_7205236
_publ_section_title
;
 Crystal structure of anhydrous 5-aminotetrazole and its high-pressure
 behavior
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              99
_journal_paper_doi               10.1039/c0ce00278j
_journal_volume                  13
_journal_year                    2011
_chemical_formula_iupac          'C H3 N5'
_chemical_formula_moiety         'C H3 N5'
_chemical_formula_sum            'C H3 N5'
_chemical_formula_weight         85.07
_chemical_name_systematic        5-amino-1H-tetrazole
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             2010-08-17
_audit_creation_method           'Materials Studio'
_audit_update_record
;
2010-08-19 # Formatted by publCIF
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   4.9624
_cell_length_b                   3.2575
_cell_length_c                   17.5375
_cell_measurement_reflns_used    28
_cell_measurement_temperature    298
_cell_measurement_theta_max      40.0
_cell_measurement_theta_min      3.0
_cell_volume                     283.494
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  Rigaku
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_description       powder
_exptl_crystal_F_000             176
_refine_ls_number_parameters     6
_refine_ls_wR_factor_ref         0.017
_cod_data_source_file            C0CE00278J.TXT
_cod_data_source_block           5-ATZ_4.8GPa
_cod_original_cell_volume        283.5
_cod_database_code               7205236
Crystal structure of anhydrous 5-aminotetrazole and its high-pressure behavior
Fujihisa, Hiroshi; Honda, Kazumasa; Obata, Shigeaki; Yamawaki, Hiroshi; Takeya, Satoshi; Gotoh, Yoshito; Matsunaga, Takehiro; CrystEngComm 13 (2011) 99–; doi:10.1039/c0ce00278j

data_7205237
_publ_section_title
;
 Crystal structure of anhydrous 5-aminotetrazole and its high-pressure
 behavior
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              99
_journal_paper_doi               10.1039/c0ce00278j
_journal_volume                  13
_journal_year                    2011
_chemical_formula_iupac          'C H3 N5'
_chemical_formula_moiety         'C H3 N5'
_chemical_formula_sum            'C H3 N5'
_chemical_formula_weight         85.07
_chemical_name_systematic        5-amino-1H-tetrazole
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             2010-08-19
_audit_creation_method           'Materials Studio'
_audit_update_record
;
2010-08-19 # Formatted by publCIF
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   4.8628
_cell_length_b                   3.0809
_cell_length_c                   17.2703
_cell_measurement_reflns_used    28
_cell_measurement_temperature    298
_cell_measurement_theta_max      40.0
_cell_measurement_theta_min      3.0
_cell_volume                     258.740
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  Rigaku
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_description       powder
_exptl_crystal_F_000             176
_refine_ls_number_parameters     6
_refine_ls_wR_factor_ref         0.006
_cod_data_source_file            C0CE00278J.TXT
_cod_data_source_block           5-ATZ_11.6GPa
_cod_original_cell_volume        258.7
_cod_database_code               7205237
Thermally induced crystal-to-crystal transformations accompanied by changes in the magnetic properties of a CuII-p-hydroquinonate polymer
Phan, Ngoc Hien; Halasz, Ivan; Opahle, Ingo; Alig, Edith; Fink, Lothar; Bats, Jan W.; Cong, Pham Thanh; Lerner, Hans-Wolfram; Sarkar, Biprajit; Wolf, Bernd; Jeschke, Harald O.; Lang, Michael; Valentí, Roser; Dinnebier, Robert; Wagner, Matthias; CrystEngComm 13 (2011) 391–; doi:10.1039/c0ce00367k

data_7205328
_publ_section_title
;
 Thermally induced crystal-to-crystal transformations accompanied by
 changes in the magnetic properties of a CuII-p-hydroquinonate polymer
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              391
_journal_paper_doi               10.1039/c0ce00367k
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C24 H20 Cu2 F6 N4 O8 S2'
_chemical_formula_sum            'C24 H20 Cu2 F6 N4 O8 S2'
_chemical_formula_weight         797.662
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.07536(84)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.92547(17)
_cell_length_b                   7.96493(12)
_cell_length_c                   18.36893(30)
_cell_measurement_temperature    293
_cell_volume                     1435.78(4)
_computing_cell_refinement       'Topas version 4.1'
_computing_data_collection       Bruker
_computing_data_reduction        none
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'Topas version 4.1'
_computing_structure_solution    'simulated annealing using Topas version 4.1'
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type
'Bruker D8 Advance in Debye-Scherrer geometry'
_diffrn_radiation_type           'Cu K\a_1'
_diffrn_radiation_wavelength     1.54059
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_description       'microcrystalline powder'
_pd_proc_ls_prof_R_factor        0.0242
_pd_proc_ls_prof_wR_factor       0.0317
_refine_ls_goodness_of_fit_all   1.78
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     150
_refine_ls_R_Fsqd_factor         0.0125
_refine_ls_shift/su_max          <0.01
_refine_ls_structure_factor_coef Fsqd
_cod_data_source_file            C0CE00367K.TXT
_cod_data_source_block           TK91-2DMF
_cod_original_cell_volume        1435.778(40)
_cod_original_sg_symbol_H-M      P121/c1
_cod_database_code               7205328