LMucko/crystallography-open-database huggingface dataset:
Synchrotron powder diffraction characterization of the zeolite-based (<i>p</i>-<i>N</i>,<i>N</i>-dimethylnitroaniline‒mordenite) guest‒host phase
Porcher, Florence; Borissenko, Elena; Souhassou, Mohamed; Takata, Masaki; Kato, Kenichi; Rodriguez-Carvajal, Juan; Lecomte, Claude; Acta Crystallographica Section B 64 (2008) 713–724; doi:10.1107/S0108768108025287

data_2104256
_publ_section_title
;
 Synchrotron powder diffraction characterization of the zeolite-based
 (<i>p</i>-<i>N</i>,<i>N</i>-dimethylnitroaniline--mordenite)
 guest--host phase
;
_journal_coeditor_code           CK5032
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              713
_journal_page_last               724
_journal_paper_doi               10.1107/S0108768108025287
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'|Na6(O2NC6H4N(CH3)2)1.94|[Al6Si42O96] MOR{[001](12-ring)}(Cmcm)'
_chemical_formula_moiety
;
0.121(C8 H10 N2 O2),O5.25 Si2.65,O0.75 Al0.375,Na0.375'
;
_chemical_formula_sum
'C0.97 H1.21 Al0.375 N0.24 Na0.33 O6.24 Si2.625'
_chemical_formula_weight         202.26
_chemical_name_common            (dmpNA-MOR)
_chemical_name_systematic        ' ?'
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            16
_cell_length_a                   18.08155(5)
_cell_length_b                   20.41153(5)
_cell_length_c                   7.501445(16)
_cell_measurement_temperature    300
_cell_volume                     2768.574(12)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  'Image plate'
_diffrn_measurement_method       Debye-Scherrer
_diffrn_radiation_monochromator  'Ge 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.00171
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1560
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.05
_cod_data_source_file            ck5032.cif
_cod_data_source_block           300K
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2768.575(11)
_cod_database_code               2104256
Modular crystals as modulated structures: the case of the lillianite homologous series
Elcoro, Luis; Perez-Mato, J. M.; Friese, Karen; Petříček, Václav; Balić-Žunić, Tonči; Olsen, Lars Arnskov; Acta Crystallographica Section B 64 (2008) 684–701; doi:10.1107/S0108768108031492

data_2104270
_publ_section_title
;
 Modular crystals as modulated structures: the case of the lillianite
 homologous series
;
_journal_coeditor_code           SN5074
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              684
_journal_page_last               701
_journal_paper_doi               10.1107/S0108768108031492
_journal_volume                  64
_journal_year                    2008
_chemical_formula_sum            'Pb S'
_chemical_formula_weight         239.2
_chemical_name_systematic        ' ?'
_space_group_ssg_name            Bmmm(0\b0)s00
_symmetry_cell_setting           orthorhombic
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   13.737
_cell_length_b                   1.7496
_cell_length_c                   4.1448
_cell_modulation_dimension       1
_cell_volume                     99.617
_computing_publication_material
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_refinement
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_diffrn_ambient_temperature      293
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    77.24
_exptl_absorpt_correction_T_max  0.187
_exptl_absorpt_correction_T_min  0.037
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    63.789
_exptl_crystal_description       platy
_exptl_crystal_F_000             214
_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.015
_refine_ls_extinction_coef       24E1(3)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.42
_refine_ls_number_parameters     24
_refine_ls_number_reflns         756
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.0492
_refine_ls_shift/su_mean         0.0143
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0437
_refine_ls_wR_factor_ref         0.0507
_reflns_number_gt                454
_reflns_number_total             756
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            sn5074.cif
_cod_data_source_block           I
_cod_original_cell_volume        99.6172
_cod_original_formula_sum        'Pb1 S1'
_cod_database_code               2104270
_cod_database_fobs_code          2104270
High-pressure crystal structure of the non-linear optical compound BiB~3~O~6~ from two-dimensional powder diffraction data
Dinnebier, R. E.; Hinrichsen, B.; Lennie, A.; Jansen, M.; Acta Crystallographica Section B 65 (2009) 1–10; doi:10.1107/S0108768108029340

data_2104291
_publ_section_title
;
 High-pressure crystal structure of the non-linear optical compound
 BiB~3~O~6~ from two-dimensional powder diffraction data
;
_journal_coeditor_code           KD5025
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1
_journal_page_last               10
_journal_paper_doi               10.1107/S0108768108029340
_journal_volume                  65
_journal_year                    2009
_chemical_formula_sum            'B3 Bi O6'
_chemical_formula_weight         337.41
_chemical_name_systematic        'bismuth borate - alpha at P = 4.3 GPa'
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.374(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.3786(5)
_cell_length_b                   4.3992(3)
_cell_length_c                   6.3388(5)
_cell_measurement_pressure       4300000
_cell_measurement_temperature    293
_cell_volume                     199.32(3)
_diffrn_ambient_pressure         4.3e+06
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.44397
_exptl_absorpt_coefficient_mu    12.57
_exptl_crystal_density_diffrn    5.622
_refine_ls_number_parameters     37
_refine_ls_structure_factor_coef Fsqd
_reflns_number_total             137
_cod_data_source_file            kd5025.cif
_cod_data_source_block           BiB3O6-alpha
_cod_original_cell_volume        199.31(3)
_cod_database_code               2104291
High-pressure crystal structure of the non-linear optical compound BiB~3~O~6~ from two-dimensional powder diffraction data
Dinnebier, R. E.; Hinrichsen, B.; Lennie, A.; Jansen, M.; Acta Crystallographica Section B 65 (2009) 1–10; doi:10.1107/S0108768108029340

data_2104292
_publ_section_title
;
 High-pressure crystal structure of the non-linear optical compound
 BiB~3~O~6~ from two-dimensional powder diffraction data
;
_journal_coeditor_code           KD5025
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1
_journal_page_last               10
_journal_paper_doi               10.1107/S0108768108029340
_journal_volume                  65
_journal_year                    2009
_chemical_formula_sum            'B3 Bi O6'
_chemical_formula_weight         337.41
_chemical_name_systematic        'bismuth borate - epsilon at P = 8.34 GPa'
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'C 1'
_space_group_name_H-M_alt        'C 1'
_cell_angle_alpha                93.728(8)
_cell_angle_beta                 102.933(6)
_cell_angle_gamma                90.756(7)
_cell_formula_units_Z            2
_cell_length_a                   7.4781(6)
_cell_length_b                   3.9340(4)
_cell_length_c                   6.2321(6)
_cell_measurement_pressure       8340000
_cell_measurement_temperature    293
_cell_volume                     178.24(3)
_diffrn_ambient_pressure         8.34e+06
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.44397
_exptl_absorpt_coefficient_mu    14.05
_exptl_crystal_density_diffrn    6.287
_refine_ls_number_parameters     69
_refine_ls_structure_factor_coef Fsqd
_reflns_number_total             206
_cod_data_source_file            kd5025.cif
_cod_data_source_block           BiB3O6-epsilon
_cod_original_sg_symbol_H-M      C1
_cod_database_code               2104292
Structural study of K~<i>x~</i>Na~1{-~<i>x</i>}NbO~3~ (KNN) for compositions in the range <i>x</i> = 0.24‒0.36
Baker, D. W.; Thomas, P. A.; Zhang, N.; Glazer, A. M.; Acta Crystallographica Section B 65 (2009) 22–28; doi:10.1107/S0108768108037361

data_2104293
_publ_section_title
;
 Structural study of K~<i>x~</i>Na~1{-~<i>x</i>}NbO~3~ (KNN) for
 compositions in the range <i>x</i> = 0.24--0.36
;
_journal_coeditor_code           KD5027
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              22
_journal_page_last               28
_journal_paper_doi               10.1107/S0108768108037361
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'K0.3 Na0.7 Nb O3'
_chemical_formula_moiety         'Nb O3, 2(K0.15 Na0.35)'
_chemical_formula_sum            'K0.3 Na0.7 Nb O3'
_chemical_formula_weight         168.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           6
_symmetry_space_group_name_Hall  'P -2y'
_symmetry_space_group_name_H-M   'P 1 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 89.9136(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.64304(5)
_cell_length_b                   3.93188(2)
_cell_length_c                   5.61260(5)
_cell_measurement_temperature    293
_cell_volume                     124.5309(17)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  HRPD
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         spallation
_diffrn_radiation_type           neutron
_exptl_crystal_density_diffrn    4.5
_exptl_crystal_F_000             156.8
_refine_ls_goodness_of_fit_all   0.646
_refine_ls_number_parameters     42
_cod_data_source_file            kd5027.cif
_cod_data_source_block           293K
_cod_original_cell_volume        124.5308(16)
_cod_original_sg_symbol_H-M      'P m'
_cod_original_formula_sum        'K0.30 Na0.70 Nb O3'
_cod_database_code               2104293
Structural study of K~<i>x~</i>Na~1{-~<i>x</i>}NbO~3~ (KNN) for compositions in the range <i>x</i> = 0.24‒0.36
Baker, D. W.; Thomas, P. A.; Zhang, N.; Glazer, A. M.; Acta Crystallographica Section B 65 (2009) 22–28; doi:10.1107/S0108768108037361

data_2104294
_publ_section_title
;
 Structural study of K~<i>x~</i>Na~1{-~<i>x</i>}NbO~3~ (KNN) for
 compositions in the range <i>x</i> = 0.24--0.36
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              22
_journal_page_last               28
_journal_paper_doi               10.1107/S0108768108037361
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'K0.3 Na0.7 Nb O3'
_chemical_formula_moiety         'Nb O3, 8(K0.0375 Na0.0875)'
_chemical_formula_sum            'K0.3 Na0.7 Nb O3'
_chemical_formula_weight         168.73
_space_group_crystal_system      tetragonal
_space_group_IT_number           99
_symmetry_space_group_name_Hall  'P 4 -2'
_symmetry_space_group_name_H-M   'P 4 m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.950920(10)
_cell_length_b                   3.950920(10)
_cell_length_c                   4.00852(2)
_cell_measurement_temperature    523
_cell_volume                     62.5721(4)
_diffrn_ambient_temperature      523
_diffrn_measurement_device_type  HRPD
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         spallation
_diffrn_radiation_type           neutron
_exptl_crystal_density_diffrn    4.478
_exptl_crystal_F_000             78.4
_refine_ls_goodness_of_fit_all   0.526
_refine_ls_number_parameters     24
_cod_data_source_file            kd5027.cif
_cod_data_source_block           523K
_cod_original_formula_sum        'K0.30 Na0.70 Nb O3'
_cod_database_code               2104294
Structures of six industrial benzimidazolone pigments from laboratory powder diffraction data
van de Streek, Jacco; Brüning, Jürgen; Ivashevskaya, Svetlana N.; Ermrich, Martin; Paulus, Erich F.; Bolte, Michael; Schmidt, Martin U.; Acta Crystallographica Section B 65 (2009) 200–211; doi:10.1107/S0108768108041529

data_2104317
_publ_section_title
;
 Structures of six industrial benzimidazolone pigments from laboratory
 powder diffraction data
;
_journal_coeditor_code           OG5035
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              200
_journal_page_last               211
_journal_paper_doi               10.1107/S0108768108041529
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C17 H13 Cl N6 O5'
_chemical_formula_structural     'C17 H13 Cl N6 O5'
_chemical_formula_sum            'C17 H13 Cl N6 O5'
_chemical_formula_weight         416.78
_chemical_name_common            'Pigment Orange 36'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                74.717(2)
_cell_angle_beta                 81.597(4)
_cell_angle_gamma                88.982(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6533(7)
_cell_length_b                   9.1170(6)
_cell_length_c                   11.3831(6)
_cell_measurement_temperature    293(2)
_cell_volume                     856.78(10)
_computing_cell_refinement       'TOPAS (Coelho, 2006)'
_computing_data_collection       'STOE WINXPOW (STOE & CIE GmbH, 2004)'
_computing_data_reduction        'DASH (David <i>et al.</i>, 2006)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  '  DASH, TOPAS, Mercury'
_computing_structure_refinement  'TOPAS (Coelho, 2006)'
_computing_structure_solution    'DASH (David <i>et al.</i>, 2006)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  STOE-Stadi-P
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  'primary focussing, Ge 111'
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_number            886
_exptl_absorpt_coefficient_mu    2.412
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             428
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     191
_refine_ls_number_restraints     116
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     w=1/\s[Y~obs~]^2^
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            og5035.cif
_cod_data_source_block           PO36
_cod_database_code               2104317
Structures of six industrial benzimidazolone pigments from laboratory powder diffraction data
van de Streek, Jacco; Brüning, Jürgen; Ivashevskaya, Svetlana N.; Ermrich, Martin; Paulus, Erich F.; Bolte, Michael; Schmidt, Martin U.; Acta Crystallographica Section B 65 (2009) 200–211; doi:10.1107/S0108768108041529

data_2104318
_publ_section_title
;
 Structures of six industrial benzimidazolone pigments from laboratory
 powder diffraction data
;
_journal_coeditor_code           OG5035
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              200
_journal_page_last               211
_journal_paper_doi               10.1107/S0108768108041529
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C17 H14 N6 O5'
_chemical_formula_structural     'C17 H14 N6 O5'
_chemical_formula_sum            'C17 H14 N6 O5'
_chemical_formula_weight         382.34
_chemical_name_common            'Pigment Orange 62'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.462(6)
_cell_angle_beta                 95.869(4)
_cell_angle_gamma                109.849(8)
_cell_formula_units_Z            2
_cell_length_a                   7.2689(8)
_cell_length_b                   10.3176(14)
_cell_length_c                   12.1761(15)
_cell_measurement_temperature    293(2)
_cell_volume                     843.78(19)
_computing_cell_refinement       'TOPAS (Coelho, 2006)'
_computing_data_collection       'STOE WINXPOW (STOE & CIE GmbH, 2004)'
_computing_data_reduction        'DASH (David <i>et al.</i>, 2006)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  '  DASH, TOPAS, Mercury'
_computing_structure_refinement  'TOPAS (Coelho, 2006)'
_computing_structure_solution    'DASH (David <i>et al.</i>, 2006)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  STOE-Stadi-P
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  'primary focussing, Ge 111'
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_number            98
_exptl_absorpt_coefficient_mu    0.971
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             396
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.13
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     190
_refine_ls_number_restraints     118
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     w=1/\s[Y~obs~]^2^
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            og5035.cif
_cod_data_source_block           PO62
_cod_database_code               2104318
Structures of six industrial benzimidazolone pigments from laboratory powder diffraction data
van de Streek, Jacco; Brüning, Jürgen; Ivashevskaya, Svetlana N.; Ermrich, Martin; Paulus, Erich F.; Bolte, Michael; Schmidt, Martin U.; Acta Crystallographica Section B 65 (2009) 200–211; doi:10.1107/S0108768108041529

data_2104319
_publ_section_title
;
 Structures of six industrial benzimidazolone pigments from laboratory
 powder diffraction data
;
_journal_coeditor_code           OG5035
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              200
_journal_page_last               211
_journal_paper_doi               10.1107/S0108768108041529
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C18 H15 N5 O5'
_chemical_formula_structural     'C18 H15 N5 O5'
_chemical_formula_sum            'C18 H15 N5 O5'
_chemical_formula_weight         381.35
_chemical_name_common            'Pigment Yellow 151'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.857(2)
_cell_angle_beta                 95.5056(17)
_cell_angle_gamma                91.7980(13)
_cell_formula_units_Z            2
_cell_length_a                   5.12970(14)
_cell_length_b                   9.2292(3)
_cell_length_c                   17.4094(6)
_cell_measurement_temperature    293(2)
_cell_volume                     815.42(4)
_computing_cell_refinement       'TOPAS (Coelho, 2006)'
_computing_data_collection       'STOE WINXPOW (STOE & CIE GmbH, 2004)'
_computing_data_reduction        'DASH (David <i>et al.</i>, 2006)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  '  DASH, TOPAS, Mercury'
_computing_structure_refinement  'TOPAS (Coelho, 2006)'
_computing_structure_solution    'DASH (David <i>et al.</i>, 2006)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  STOE-Stadi-P
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  'primary focussing, Ge 111'
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_number            814
_exptl_absorpt_coefficient_mu    0.984
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             396
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.17
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     194
_refine_ls_number_restraints     118
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     w=1/\s[Y~obs~]^2^
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            og5035.cif
_cod_data_source_block           PY151
_cod_database_code               2104319