LMucko/crystallography-open-database huggingface dataset:
A Catastrophic Charge Density Wave in BaFe2Al9
Meier, William R.; Chakoumakos, Bryan C.; Okamoto, Satoshi; McGuire, Michael A.; Hermann, Raphaël P.; Samolyuk, German D.; Gao, Shang; Zhang, Qiang; Stone, Matthew B.; Christianson, Andrew D.; Sales, Brian C.; Chemistry of Materials  (2021) –; doi:10.1021/acs.chemmater.1c00005

data_4003888
_publ_section_title
;
 A Catastrophic Charge Density Wave in BaFe2Al9
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.1c00005
_journal_year                    2021
_chemical_compound_source
'crystals grown from high temperature aluminium melt'
_chemical_formula_sum            'Al9 Ba Fe2'
_chemical_formula_weight         491.9
_chemical_name_common            'Barium Iron Aluminum'
_space_group_IT_number           191
_space_group_name_Hall           '-P 6 2'
_space_group_name_H-M_alt        'P 6/m m m'
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      191
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_audit_creation_method           'Jana2020 Version : 26/09/2020'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   8.018667(16)
_cell_length_b                   8.018667(16)
_cell_length_c                   3.934816(14)
_cell_measurement_temperature    300
_cell_volume                     219.1086(10)
_diffrn_ambient_temperature      300
_diffrn_measurement_device       POWGEN
_diffrn_measurement_device_type  'time of flight powder diffractometer'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     -1
_diffrn_source                   'Spallation Neutron Source'
_diffrn_source_target            Mercury
_exptl_absorpt_coefficient_mu    0
_exptl_crystal_density_diffrn    3.7277
_exptl_crystal_F_000             494.718
_pd_instr_location               ' ?'
_pd_meas_2theta_range_max        275.086
_pd_meas_2theta_range_min        11.456
_pd_meas_number_of_points        3978
_pd_proc_2theta_range_max        199.974
_pd_proc_2theta_range_min        14
_pd_proc_ls_background_function  '8 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.031444
_pd_proc_ls_prof_wR_expected     0.009751
_pd_proc_ls_prof_wR_factor       0.027311
_refine_ls_goodness_of_fit_all   2.8013
_refine_ls_number_constraints    62
_refine_ls_number_parameters     46
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0119
_refine_ls_R_factor_gt           0.0115
_refine_ls_shift/su_max          0.0360
_refine_ls_shift/su_mean         0.0032
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0162
_refine_ls_wR_factor_gt          0.0158
_cod_data_source_file            cm1c00005_si_001.cif
_cod_data_source_block           global
_cod_original_formula_sum        'Ba Fe2 Al9'
_cod_database_code               4003888
XANES analyses on minor elements and X-ray single crystal structure analyses of Ce- and Nb-perovskite
Kitahara, G.; Yoshiasa, A.; Tokuda, M.; Tobase, T.; Sugiyama, K.; Journal of Mineralogical and Petrological Sciences 116 (2021) 45–55; doi:10.2465/jmps.200424

data_1561175
_publ_section_title
;
 XANES analyses on minor elements and X-ray single crystal structure
 analyses of Ce- and Nb-perovskite
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              45
_journal_page_last               55
_journal_paper_doi               10.2465/jmps.200424
_journal_volume                  116
_journal_year                    2021
_chemical_formula_sum
'Ca0.94 Ce0.04 Fe0.11 Na0.02 Nb0.13 O3 Ti0.76'
_chemical_name_common            Ca0.94Ce0.04Na0.02Ti0.76Fe0.11Nb0.13O3
_chemical_name_mineral           Ca-perovskite
_space_group_IT_number           62
_space_group_name_Hall           '-P 2c 2ab'
_space_group_name_H-M_alt        'P b n m'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4
_cell_length_a                   5.4030(2)
_cell_length_b                   5.4723(2)
_cell_length_c                   7.6781(4)
_cell_volume                     227.017(17)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            Nb-perovskite.cif
_cod_data_source_block           Nb_perovskite
_cod_original_cell_volume        227.017131
_cod_original_formula_sum
'Ca0.94 Ce0.04 Na0.02 Ti0.76 Fe0.11 Nb0.13 O3'
_cod_database_code               1561175
XANES analyses on minor elements and X-ray single crystal structure analyses of Ce- and Nb-perovskite
Kitahara, G.; Yoshiasa, A.; Tokuda, M.; Tobase, T.; Sugiyama, K.; Journal of Mineralogical and Petrological Sciences 116 (2021) 45–55; doi:10.2465/jmps.200424

data_1561176
_publ_section_title
;
 XANES analyses on minor elements and X-ray single crystal structure
 analyses of Ce- and Nb-perovskite
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              45
_journal_page_last               55
_journal_paper_doi               10.2465/jmps.200424
_journal_volume                  116
_journal_year                    2021
_chemical_formula_sum
'Ca0.83 Ce0.09 Fe0.02 Na0.08 Nb0.02 O3 Ti0.96'
_chemical_name_common            Ca0.83Ce0.09Na0.08Ti0.96Fe0.02Nb0.02O3
_chemical_name_mineral           Ca-perovskite
_space_group_IT_number           62
_space_group_name_Hall           '-P 2c 2ab'
_space_group_name_H-M_alt        'P b n m'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4
_cell_length_a                   5.4158(4)
_cell_length_b                   5.4838(4)
_cell_length_c                   7.7039(5)
_cell_volume                     228.80(3)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            Ce_perovskite.cif
_cod_data_source_block           Ce_perovskite
_cod_original_cell_volume        228.799387
_cod_original_formula_sum
'Ca0.83 Ce0.09 Na0.08 Ti0.96 Fe0.02 Nb0.02 O3'
_cod_database_code               1561176
Crystal structure of κ-Ag2Mg5
Castro, Facundo J.; Primo, Gastón A.; Urretavizcaya, Guillermina; Journal of Solid State Chemistry 258 (2018) 243–246; doi:10.1016/j.jssc.2017.10.019

data_1561236
_publ_section_title
;
 Crystal structure of \k-Ag2Mg5
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              243
_journal_page_last               246
_journal_paper_doi               10.1016/j.jssc.2017.10.019
_journal_volume                  258
_journal_year                    2018
_chemical_formula_sum            'Ag1.945 Mg5.055'
_chemical_formula_weight         332.7
_chemical_name_common            kappa-Ag2Mg5
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.000
_cell_formula_units_Z            4
_cell_length_a                   8.630(1)
_cell_length_b                   8.630(1)
_cell_length_c                   8.914(1)
_cell_volume                     574.94(11)
_computing_structure_refinement  FULLPROF
_diffrn_detector                 'Silicon strip detector'
_diffrn_detector_type            LynxEye
_diffrn_measurement_device_details 'Air scatter screen used'
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_measurement_method       'Profile data from Theta-Theta scans'
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           X-ray
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_exptl_crystal_density_diffrn    3.84
_pd_meas_2theta_range_inc        0.010231
_pd_meas_2theta_range_max        140.00955
_pd_meas_2theta_range_min        10.00000
_pd_meas_number_of_points        12708
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.010231
_pd_proc_2theta_range_max        140.0096
_pd_proc_2theta_range_min        10.0000
_pd_proc_ls_prof_R_factor        2.97
_pd_proc_ls_prof_wR_expected     2.22
_pd_proc_ls_prof_wR_factor       3.96
_pd_proc_wavelength              1.540570
_pd_spec_mounting                'drifted powder on off-cut Si'
_pd_spec_mount_mode              reflection
_refine_ls_R_I_factor            3.69
_cod_data_source_file            JSSC-2018-258-243.cif
_cod_data_source_block           kappaAg2Mg5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Hexagonal' was changed to
'hexagonal' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        574.9(2)
_cod_database_code               1561236
_pd_proc_ls_prof_cr_factor       8.56
_pd_proc_ls_prof_cwr_factor      8.29
_pd_proc_ls_prof_cwr_expected    4.66
_pd_proc_ls_prof_chi2            3.17
_pd_proc_ls_prof_echi2           3.17
Three coordination polymers based on a star-like geometry 4, 4', 4'' -nitrilotribenzoic acid ligand and their framework dependent luminescent properties
Hu, Zhiyong; Zhao, Meng; Su, Jian; Xu, Shasha; Hu, Lei; Liu, Hui; Zhang, Qiong; Zhang, Jun; Wu, Jieying; Tian, Yupeng; Journal of Solid State Chemistry 258 (2018) 328–334; doi:10.1016/j.jssc.2017.10.027

data_1561239
_publ_section_title
;
 Three coordination polymers based on a star-like geometry 4, 4', 4''
 -nitrilotribenzoic acid ligand and their framework dependent luminescent
 properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              328
_journal_page_last               334
_journal_paper_doi               10.1016/j.jssc.2017.10.027
_journal_volume                  258
_journal_year                    2018
_chemical_formula_sum            'C33 H21 N3 O6 Zn'
_chemical_formula_weight         620.900
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 102.529(3)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   12.813(3)
_cell_length_b                   22.740(5)
_cell_length_c                   9.6406(19)
_cell_volume                     2742.1(10)
_refine_ls_R_factor_all          0.058
_cod_data_source_file            JSSC-2018-258-328.cif
_cod_data_source_block           a
_cod_original_cell_volume        2742.1(9)
_cod_original_sg_symbol_Hall     -P_2ybc
_cod_database_code               1561239
Enantioselective formal [3+2]-cycloadditions to access spirooxindoles bearing four contiguous stereocenters through synergistic catalysis.
Xiao, Jun-An; Li, Jin-Lian; Cheng, Xiu-Liang; Chen, Kai; Peng, Hai; Chen, Wen-Qiang; Su, Wei; Huang, Yan-Min; Yang, Hua; Chemical communications (Cambridge, England) 57 (2021) 4456–4459; doi:10.1039/d0cc07957j

data_7128110
_publ_section_title
;
 Enantioselective formal [3+2]-cycloadditions to access spirooxindoles
 bearing four contiguous stereocenters through synergistic catalysis.
;
_journal_issue                   36
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4456
_journal_page_last               4459
_journal_paper_doi               10.1039/d0cc07957j
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C28 H24 Cl N O2'
_chemical_formula_weight         441.93
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2020-04-27
_audit_creation_method           Olex2
_audit_update_record
;
2020-10-29 deposited with the CCDC.	2021-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.000
_cell_angle_beta                 97.614(2)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   9.5170(5)
_cell_length_b                   16.0000(8)
_cell_length_c                   14.7989(8)
_cell_volume                     2233.6(2)
_refine_ls_R_factor_all          0.131
_cod_data_source_file            d0cc07957j2.cif
_cod_data_source_block           xiao1122_1_0m
_cod_depositor_comments
;
Adding full bibliography for 7128109--7128111.cif.

2025-03-29
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C112 H96 Cl4 N4 O8'
_cod_original_formula_weight         1767.730
_cod_original_formula_units_Z            1
_cod_original_sg_symbol_Hall     -P_2yn
_cod_database_code               7128110
Structure, properties, and disorder in the new distorted-Hollandite PbIr4Se8
Trump, Benjamin A.; McQueen, Tyrel M.; Journal of Solid State Chemistry 242 (2016) 112–119; doi:10.1016/j.jssc.2016.07.005

data_1561385
_publ_section_title
;
 Structure, properties, and disorder in the new distorted-Hollandite
 PbIr4Se8
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              112
_journal_page_last               119
_journal_paper_doi               10.1016/j.jssc.2016.07.005
_journal_volume                  242
_journal_year                    2016
_chemical_formula_sum            'Ir4 Pb Se8'
_chemical_formula_weight         1608.17
_chemical_name_common            'Iridium Lead Selenide'
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_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
_cell_angle_beta                 125.190(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.901(3)
_cell_length_b                   3.7300(1)
_cell_length_c                   11.035(4)
_cell_measurement_reflns_used    99
_cell_measurement_temperature    296(1)
_cell_measurement_theta_max      60
_cell_measurement_theta_min      5
_cell_volume                     534.9(2)
_diffrn_ambient_temperature      296(1)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measurement_device_type  'Bruker D8 Focus'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_exptl_crystal_density_diffrn    9.985
_exptl_crystal_description       N/A
_refine_ls_goodness_of_fit_all   1.97
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_restraints     0
_cod_data_source_file            JSSC-2016-242-112.cif
_cod_data_source_block           1
_cod_original_cell_volume        534.90(3)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               1561385
Structure resolution by electron diffraction tomography of the complex layered iron-rich Fe-2234-type Sr5Fe6O15.4
Lepoittevin, Christophe; Journal of Solid State Chemistry 242 (2016) 228–235; doi:10.1016/j.jssc.2016.08.004

data_1561393
_publ_section_title
;
 Structure resolution by electron diffraction tomography of the complex
 layered iron-rich Fe-2234-type Sr5Fe6O15.4
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              228
_journal_page_last               235
_journal_paper_doi               10.1016/j.jssc.2016.08.004
_journal_volume                  242
_journal_year                    2016
_chemical_formula_sum            'Fe6 O15.4 Sr5'
_chemical_formula_weight         1019.57
_space_group_IT_number           42
_space_group_name_Hall           'F -2 -2'
_space_group_name_H-M_alt        'F m 2 m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F -2 -2'
_symmetry_space_group_name_H-M   'F m 2 m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            20
_cell_length_a                   27.4047(3)
_cell_length_b                   5.48590(7)
_cell_length_c                   42.7442(4)
_cell_measurement_temperature    293
_cell_volume                     6426.14(12)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'D8 endeavor diffractometer'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.540560
_diffrn_source                   X-ray
_pd_meas_2theta_range_inc        0.019669
_pd_meas_2theta_range_max        100.01170
_pd_meas_2theta_range_min        6.11800
_pd_meas_number_of_points        4776
_pd_proc_2theta_range_inc        0.019669
_pd_proc_2theta_range_max        100.0117
_pd_proc_2theta_range_min        6.1180
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        1.4361
_pd_proc_ls_prof_wR_expected     1.2326
_pd_proc_ls_prof_wR_factor       1.9632
_pd_proc_wavelength              1.540560
_refine_ls_number_parameters     13
_refine_ls_number_reflns         1038
_refine_ls_number_restraints     40
_refine_ls_R_I_factor            18.4544
_cod_data_source_file            JSSC-2016-242-228.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the built-in table derived from
the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_database_code               1561393
Structure resolution by electron diffraction tomography of the complex layered iron-rich Fe-2234-type Sr5Fe6O15.4
Lepoittevin, Christophe; Journal of Solid State Chemistry 242 (2016) 228–235; doi:10.1016/j.jssc.2016.08.004

data_1561394
_publ_section_title
;
 Structure resolution by electron diffraction tomography of the complex
 layered iron-rich Fe-2234-type Sr5Fe6O15.4
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              228
_journal_page_last               235
_journal_paper_doi               10.1016/j.jssc.2016.08.004
_journal_volume                  242
_journal_year                    2016
_chemical_formula_sum            'Fe12 O19 Sr'
_chemical_formula_weight         1061.82
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            2
_cell_length_a                   5.88617(5)
_cell_length_b                   5.88617(5)
_cell_length_c                   23.0542(3)
_cell_measurement_temperature    293
_cell_volume                     691.745(12)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'D8 endeavor diffractometer'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.540560
_diffrn_source                   X-ray
_pd_instr_location               ' ?'
_pd_proc_2theta_range_inc        0.019669
_pd_proc_2theta_range_max        100.0117
_pd_proc_2theta_range_min        6.1180
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        1.4361
_pd_proc_ls_prof_wR_expected     1.2326
_pd_proc_ls_prof_wR_factor       1.9632
_pd_proc_wavelength              1.540560
_refine_ls_number_parameters     13
_refine_ls_number_reflns         181
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            15.7760
_cod_data_source_file            JSSC-2016-242-228.cif
_cod_data_source_block           SrFe12O19
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Hexagonal' was changed to
'hexagonal' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        691.746(13)
_cod_original_formula_sum        'Fe12 O19 Sr1'
_cod_database_code               1561394
Synthesis optimisation and characterisation of the organic-inorganic layered materials ZnS(m-xylylenediamine)1/2 and ZnS(p-xylylenediamine)1/2
Luberda-Durnaś, K.; Guillén, A. González; Łasocha, W.; Journal of Solid State Chemistry 238 (2016) 162–169; doi:10.1016/j.jssc.2016.03.022

data_1561504
_publ_section_title
;
 Synthesis optimisation and characterisation of the organic-inorganic
 layered materials ZnS(m-xylylenediamine)1/2 and ZnS(p-xylylenediamine)1/2
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              162
_journal_page_last               169
_journal_paper_doi               10.1016/j.jssc.2016.03.022
_journal_volume                  238
_journal_year                    2016
_chemical_formula_moiety         'Zn S, C4 H6 N1'
_chemical_formula_sum            'C4 H6 N S Zn'
_chemical_formula_weight         165.5
_chemical_name_common            'm-xylylenediamine zinc sulphide'
_chemical_name_systematic
; 
m-xylylenediamine zinc sulphide
;
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2c'
_space_group_name_H-M_alt        'C c m 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      36
_symmetry_space_group_name_Hall  'C 2c -2c'
_symmetry_space_group_name_H-M   'C c m 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.6087(13)
_cell_length_b                   24.776(7)
_cell_length_c                   6.2193(12)
_cell_measurement_temperature    293
_cell_volume                     1018.3(4)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  diffractometer
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    9.267
_exptl_crystal_density_diffrn    2.1588
_exptl_crystal_F_000             664
_pd_char_colour                  'light yellow'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        85.000
_pd_meas_2theta_range_min        5.010
_pd_meas_number_of_points        8000
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        85
_pd_proc_2theta_range_min        5.01
_pd_proc_ls_background_function  '15 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     'March & Dollase'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0574
_pd_proc_ls_prof_wR_expected     0.0117
_pd_proc_ls_prof_wR_factor       0.0728
_refine_ls_goodness_of_fit_all   6.22
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    0
_refine_ls_number_parameters     50
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          5.28
_refine_ls_shift/su_max          0.0497
_refine_ls_shift/su_mean         0.0044
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            JSSC-2016-238-162.cif
_cod_data_source_block           ZNSMXDA
_cod_original_formula_sum        'C4 H6 N1 S1 Zn1'
_cod_database_code               1561504