LMucko/crystallography-open-database huggingface dataset:
Synthesis and characterization of the new Ln2FeMoO7 (Ln = Y, Dy, Ho) compounds
Veith, Gabriel M.; Lobanov, Maxim V.; Emge, Thomas J.; Greenblatt, Martha; Croft, Mark; Stowasser, Frank; Hadermann, Joke; Tendeloo, Gustaaf Van; Journal of Materials Chemistry 14 (2004) 1623–; doi:10.1039/b315028c

data_7204789
_publ_section_title
;
 Synthesis and characterization of the new Ln2FeMoO7 (Ln = Y, Dy, Ho)
 compounds
;
_journal_issue                   10
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1623
_journal_paper_doi               10.1039/b315028c
_journal_volume                  14
_journal_year                    2004
_chemical_formula_sum            'Dy2 Fe Mo O7'
_chemical_formula_weight         588.78
_chemical_name_common            'Dysprosium Iron Molybdenum Oxide'
_chemical_name_systematic        'Dysprosium Iron Molybdenum Oxide'
_space_group_IT_number           148
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_creation_date             2004-02-25
_audit_creation_method           'Exported from Topas and modified manually'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_formula_units_Z            6
_cell_length_a                   7.4361(1)
_cell_length_b                   7.4361
_cell_length_c                   16.9464(3)
_cell_volume                     811.519(18)
_computing_structure_refinement  'Topas (Cheary & Coelho, 1992)'
_computing_structure_solution    'Topas (Cheary & Coelho, 1992)'
_diffrn_ambient_temperature      293
_diffrn_detector                 PSD
_diffrn_detector_type            Bruker
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_monochromator  'primary Ge(111)'
_diffrn_radiation_type           'Cu K\\a~1~'
_diffrn_radiation_wavelength     1.54056
_diffrn_source                   'conventional X-ray tube'
_diffrn_source_target            Cu
_diffrn_source_type              Bruker
_exptl_crystal_density_diffrn    7.23
_pd_meas_2theta_range_inc        0.0143
_pd_meas_2theta_range_max        140.000
_pd_meas_2theta_range_min        10.000
_pd_meas_number_of_points        9092
_pd_meas_scan_method             step
_pd_proc_ls_background_function  'Chebyschev 12-term'
_pd_proc_ls_pref_orient_corr
;
March-Dollase
;
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.1061
_pd_proc_ls_prof_wR_factor       0.1182
_refine_ls_goodness_of_fit_all   1.18
_cod_data_source_file            b315028c.txt
_cod_data_source_block           dy2femoo7
_cod_original_cell_volume        811.52(4)
_cod_original_sg_symbol_Hall     -R_3
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Dy2 Fe1 Mo1 O7'
_cod_database_code               7204789
Interstitial oxygen conduction in lanthanum oxy-apatite electrolytes
Laura León-Reina; Enrique R. Losilla; María Martínez-Lara; Sebastián Bruque; Miguel A. G. Aranda; J. Mater. Chem. 14 (2004) 1142–1149; doi:10.1039/b315257j

data_7204806
_publ_section_title
;
 Interstitial oxygen conduction in lanthanum oxy-apatite electrolytes
;
_journal_issue                   7
_journal_name_full               'J. Mater. Chem.'
_journal_page_first              1142
_journal_page_last               1149
_journal_paper_doi               10.1039/b315257j
_journal_volume                  14
_journal_year                    2004
_chemical_formula_sum            'Ge La1.6 O4.43'
_chemical_formula_weight         365.70
_chemical_name_systematic        ' ?'
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_audit_creation_date             2003-09-18T17:07
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
;
2003-09-18T17:07  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                   9.96580(19)
_cell_length_b                   9.9658
_cell_length_c                   7.31160(16)
_cell_volume                     628.879(18)
_computing_structure_refinement  GSAS
_pd_block_id
2003-09-18T17:07|La960Ge_773k|La960Ge_773K|Overall
_pd_phase_name
'from C:/users/leon/La960GeGe_sinQ/La960Ge(O4).EXP'
_refine_ls_goodness_of_fit_all   2.09
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.38
_refine_ls_shift/su_mean         0.08
_cod_data_source_file            b315257j.txt
_cod_data_source_block           La960Ge_773k_publ
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (152
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (63 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        628.87958
_cod_original_formula_sum        'Ge La1.60 O4.43'
_cod_database_code               7204806
Interstitial oxygen conduction in lanthanum oxy-apatite electrolytes
Laura León-Reina; Enrique R. Losilla; María Martínez-Lara; Sebastián Bruque; Miguel A. G. Aranda; J. Mater. Chem. 14 (2004) 1142–1149; doi:10.1039/b315257j

data_7204807
_publ_section_title
;
 Interstitial oxygen conduction in lanthanum oxy-apatite electrolytes
;
_journal_issue                   7
_journal_name_full               'J. Mater. Chem.'
_journal_page_first              1142
_journal_page_last               1149
_journal_paper_doi               10.1039/b315257j
_journal_volume                  14
_journal_year                    2004
_chemical_formula_sum            Fe
_chemical_formula_weight         55.85
_chemical_name_systematic        ' ?'
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   3.62266
_cell_length_b                   3.62266
_cell_length_c                   3.62266
_cell_volume                     47.543
_pd_block_id
2003-09-18T17:07|La960Ge_773k_phase2|La960Ge_773K||
_pd_phase_name                   'from C:/users/leon/fases/fe-gamma.cif'
_cod_data_source_file            b315257j.txt
_cod_data_source_block           La960Ge_773k_phase_2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (12 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        47.54258
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_database_code               7204807
Molecular architecture and supramolecular association in the zinc-triad 1,1-dithiolates. Steric control as a design element in crystal engineering?
Tiekink, Edward R. T.; CrystEngComm 5 (2003) 101–; doi:10.1039/b301318a

data_7204894
_publ_section_title
;
 Molecular architecture and supramolecular association in the
 zinc-triad 1,1-dithiolates. Steric control as a design element in
 crystal engineering?
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              101
_journal_paper_doi               10.1039/b301318a
_journal_volume                  5
_journal_year                    2003
_chemical_formula_sum            'C8 H12 Hg2 O4 S8'
_chemical_formula_weight         829.840
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_audit_creation_date             02-02-10
_audit_creation_method           'Created with Diamond v2.0'
_audit_update_record             02-02-10
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   10.605(1)
_cell_length_b                   8.003(2)
_cell_length_c                   23.478(2)
_cell_volume                     1992.6(6)
_cod_data_source_file            Figure14.txt
_cod_data_source_block           '_CSD_CIF_FETTUT'
_cod_original_cell_volume        1992.6(4)
_cod_database_code               7204894
Molecular architecture and supramolecular association in the zinc-triad 1,1-dithiolates. Steric control as a design element in crystal engineering?
Tiekink, Edward R. T.; CrystEngComm 5 (2003) 101–; doi:10.1039/b301318a

data_7204895
_publ_section_title
;
 Molecular architecture and supramolecular association in the
 zinc-triad 1,1-dithiolates. Steric control as a design element in
 crystal engineering?
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              101
_journal_paper_doi               10.1039/b301318a
_journal_volume                  5
_journal_year                    2003
_chemical_formula_sum            'C18 H36 Hg N2 S4'
_chemical_formula_weight         609.330
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_audit_creation_date             02-08-09
_audit_creation_method           'Created with Diamond v2.0'
_audit_update_record             02-08-09
_cell_angle_alpha                90.000
_cell_angle_beta                 96.64(4)
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   26.27(2)
_cell_length_b                   13.654(8)
_cell_length_c                   13.863(5)
_cell_volume                     4939(5)
_cod_data_source_file            Figure2.txt
_cod_data_source_block           '_CSD_CIF_CAZQID'
_cod_original_cell_volume        4939.2(44)
_cod_database_code               7204895
Supramolecular association in organomercury(ii) 1,1-dithiolates. Complementarity between Hg?S and hydrogen bonding interactions in organomercury(ii) 2-amino-cyclopent-1-ene-1-carbodithioates
Sing Lai, Chian; Tiekink, Edward R. T.; CrystEngComm 5 (2003) 253–; doi:10.1039/b305363f

data_7204896
_publ_section_title
;
 Supramolecular association in organomercury(ii) 1,1-dithiolates.
 Complementarity between Hg?S and hydrogen bonding interactions in
 organomercury(ii) 2-amino-cyclopent-1-ene-1-carbodithioates
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              253
_journal_paper_doi               10.1039/b305363f
_journal_volume                  5
_journal_year                    2003
_chemical_formula_sum            'C10 H15 Hg P S2'
_chemical_formula_weight         430.910
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_audit_creation_date             03-05-08
_audit_creation_method           'Created with Diamond v2.0'
_audit_update_record             03-05-08
_cell_angle_alpha                90.000
_cell_angle_beta                 104.63(1)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   6.238(1)
_cell_length_b                   20.162(2)
_cell_length_c                   11.281(1)
_cell_volume                     1372.8(3)
_cod_data_source_file            Figure3.txt
_cod_data_source_block           '_CSD_CIF_LENZIN'
_cod_database_code               7204896
Molecular architecture and supramolecular association in the zinc-triad 1,1-dithiolates. Steric control as a design element in crystal engineering?
Tiekink, Edward R. T.; CrystEngComm 5 (2003) 101–; doi:10.1039/b301318a

data_7204897
_publ_section_title
;
 Molecular architecture and supramolecular association in the
 zinc-triad 1,1-dithiolates. Steric control as a design element in
 crystal engineering?
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              101
_journal_paper_doi               10.1039/b301318a
_journal_volume                  5
_journal_year                    2003
_chemical_formula_sum            'C6 H12 Hg N2 S4'
_chemical_formula_weight         441.000
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_audit_creation_date             02-08-09
_audit_creation_method           'Created with Diamond v2.0'
_audit_update_record             02-08-09
_cell_angle_alpha                90.000
_cell_angle_beta                 113.24(1)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   17.308(1)
_cell_length_b                   7.558(3)
_cell_length_c                   9.978(2)
_cell_volume                     1199.4(5)
_cod_data_source_file            Figure5a.txt
_cod_data_source_block           '_CSD_CIF_ROQNEQ'
_cod_original_cell_volume        1199.4(4)
_cod_database_code               7204897
Molecular architecture and supramolecular association in the zinc-triad 1,1-dithiolates. Steric control as a design element in crystal engineering?
Tiekink, Edward R. T.; CrystEngComm 5 (2003) 101–; doi:10.1039/b301318a

data_7204898
_publ_section_title
;
 Molecular architecture and supramolecular association in the
 zinc-triad 1,1-dithiolates. Steric control as a design element in
 crystal engineering?
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              101
_journal_paper_doi               10.1039/b301318a
_journal_volume                  5
_journal_year                    2003
_chemical_formula_sum            'C6 H12 Hg N2 S4'
_chemical_formula_weight         441.000
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_audit_creation_date             02-08-09
_audit_creation_method           'Created with Diamond v2.0'
_audit_update_record             02-08-09
_cell_angle_alpha                90.000
_cell_angle_beta                 113.24(1)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   17.308(1)
_cell_length_b                   7.558(3)
_cell_length_c                   9.978(2)
_cell_volume                     1199.4(5)
_cod_duplicate_entry             7204897
_cod_data_source_file            Figure5b.txt
_cod_data_source_block           '_CSD_CIF_ROQNEQ'
_cod_original_cell_volume        1199.4(4)
_cod_database_code               7204898
Interstitial oxygen conduction in lanthanum oxy-apatite electrolytes
Laura León-Reina; Enrique R. Losilla; María Martínez-Lara; Sebastián Bruque; Miguel A. G. Aranda; J. Mater. Chem. 14 (2004) 1142–1149; doi:10.1039/b315257j

data_7204904
_publ_section_title
;
 Interstitial oxygen conduction in lanthanum oxy-apatite electrolytes
;
_journal_issue                   7
_journal_name_full               'J. Mater. Chem.'
_journal_page_first              1142
_journal_page_last               1149
_journal_paper_doi               10.1039/b315257j
_journal_volume                  14
_journal_year                    2004
_chemical_formula_sum            Fe
_chemical_formula_weight         55.85
_chemical_name_systematic        ' ?'
_space_group_IT_number           229
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   2.886
_cell_length_b                   2.886
_cell_length_c                   2.886
_cell_volume                     24.037
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_pd_block_id
2003-09-18T17:07|La960Ge_773k_phase3|La960Ge_773K||
_pd_calc_method                  'Rietveld Refinement'
_pd_phase_name                   'from C:/users/leon/fases/fe-alfa.cif'
_pd_proc_info_datetime           2003-09-18T17:07:11
_cod_data_source_file            b315257j.txt
_cod_data_source_block           La960Ge_773k_phase_3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (28
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (14 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        24.03748
_cod_original_sg_symbol_H-M      'I m 3 m'
_cod_database_code               7204904
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
Synthesis and structure of the (tetrahydroxy)oligosiloxane [(tBuO)3SiOSi(OH)2]2O
Rulkens, Ron; Coles, Martyn P.; Tilley, T. Don; Journal of the Chemical Society, Dalton Transactions  (2000) 627–; doi:10.1039/b000322k

data_7009368
_publ_section_title
;
 Synthesis and structure of the (tetrahydroxy)oligosiloxane
 [(tBuO)3SiOSi(OH)2]2O
;
_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              627
_journal_paper_doi               10.1039/b000322k
_journal_year                    2000
_chemical_formula_moiety         'C24 H60 O13 Si4 '
_chemical_formula_sum            'C24 H60 O13 Si4'
_chemical_formula_weight         669.07
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                112.688(1)
_cell_angle_beta                 93.374(1)
_cell_angle_gamma                90.217(1)
_cell_formula_units_Z            2
_cell_length_a                   9.4952(6)
_cell_length_b                   14.1078(8)
_cell_length_c                   15.3210(9)
_cell_measurement_temperature    273.2
_cell_volume                     1889.5(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR92
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            0
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.150
_refine_ls_number_parameters     383
_refine_ls_number_reflns         4741
_refine_ls_R_factor_gt           0.0000
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00024|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0579
_reflns_number_gt                0
_reflns_number_total             0
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b000322k.txt
_cod_data_source_block           Rulken's_starting_material
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C24 H60 O13 Si4 '
_cod_database_code               7009368
Divalent complexes of 3-hydroxy-4-methyl-2(3H)-thiazolethione with Co–Zn: synthesis, X-ray crystal structures and the structure-directing influence of C–H⋯S interactions
Bond, Andrew D.; Jones, William; Journal of the Chemical Society, Dalton Transactions  (2001) 3045–3051; doi:10.1039/b104203n

data_7010827
_publ_section_title
;
 Divalent complexes of 3-hydroxy-4-methyl-2(3H)-thiazolethione with Co--Zn:
 synthesis, X-ray crystal structures and the structure-directing influence
 of C--H&#x22EF;S interactions
;
_journal_coden_ASTM              JCSDAA
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3045
_journal_page_last               3051
_journal_paper_doi               10.1039/b104203n
_journal_year                    2001
_chemical_formula_moiety         '(C4 H4 N O S2)2 Cu'
_chemical_formula_sum            'C8 H8 Cu N2 O2 S4'
_chemical_formula_weight         355.94
_chemical_name_common            Cu(MTT)2
_chemical_name_systematic
; 
bis(3-hydroxy-4-methyl-2(3H)-thiazolethiolato-S,O)copper(II) 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'GSAS plus manual editing'
_cell_angle_alpha                90.0
_cell_angle_beta                 97.010(7)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   4.0859(2)
_cell_length_b                   12.7571(8)
_cell_length_c                   11.9876(7)
_cell_measurement_temperature    298(2)
_cell_volume                     620.17(6)
_computing_cell_refinement       GSAS
_computing_data_collection       'Stoe WinXpow'
_computing_molecular_graphics    GSAS
_computing_publication_material  GSAS
_computing_structure_refinement  GSAS
_computing_structure_solution    Cerius2
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 PSD
_diffrn_measurement_device_type  'Stoe STADI-P'
_diffrn_radiation_monochromator  Ge(111)
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_type           Cu-Ka
_diffrn_radiation_wavelength     1.5406
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        64.99
_pd_meas_2theta_range_min        8.01
_pd_meas_number_of_points        5699
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        64.99
_pd_proc_2theta_range_min        8.01
_pd_proc_ls_background_function  'linear interpolation (10 terms)'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     'pseudo-voigt (Thompson et al.)'
_pd_proc_ls_prof_R_factor        0.044
_pd_proc_ls_prof_wR_expected     0.021
_pd_proc_ls_prof_wR_factor       0.057
_pd_proc_number_of_points        5699
_refine_ls_goodness_of_fit_all   2.76
_refine_ls_number_parameters     22
_cod_data_source_file            b104203n.txt
_cod_data_source_block           2
_cod_original_cell_volume        620.2(1)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C8 H8 Cu1 N2 O2 S4'
_cod_database_code               7010827