LMucko/crystallography-open-database huggingface dataset:
Covalency-driven Structural Evolution in the Polar Pyrochlore Series Cd2Nb2O7‒xSx
Laurita, Geneva; Hickox-Young, Daniel; Husremovic, Samra; Li, Jun; Sleight, Arthur W.; Macaluso, Robin; Rondinelli, James M.; Subramanian, Mas A.; Chemistry of Materials 31 (2019) 7626–; doi:10.1021/acs.chemmater.9b02466

data_4003056
_publ_section_title
;
 Covalency-driven Structural Evolution in the Polar Pyrochlore Series
 Cd2Nb2O7--xSx
;
_journal_issue                   18
_journal_name_full               'Chemistry of Materials'
_journal_page_first              7626
_journal_paper_doi               10.1021/acs.chemmater.9b02466
_journal_volume                  31
_journal_year                    2019
_chemical_formula_moiety         'Cd Nb O S'
_chemical_formula_sum            'Cd Nb O3.14 S0.36'
_chemical_formula_weight         267.09
_chemical_name_mineral           Cd2Nb2O6.3S0.7
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m :2'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   10.570977(3)
_cell_length_b                   10.570977(3)
_cell_length_c                   10.570977(3)
_cell_measurement_temperature    440
_cell_volume                     1181.2597(6)
_computing_structure_refinement  'GSAS EXPGUI'
_diffrn_ambient_temperature      440
_diffrn_measurement_device_type  'APS, Beamline 11-bm'
_diffrn_radiation_wavelength     0.4137810
_diffrn_source                   synchrotron
_pd_instr_location               'Argonne National Laboratory'
_pd_proc_ls_prof_R_factor        0.0757
_pd_proc_ls_prof_wR_expected     0.0815
_pd_proc_ls_prof_wR_factor       0.0916
_pd_spec_mounting
'polycrystalline powder in 0.8 mm dia. kapton capillary'
_refine_ls_goodness_of_fit_all   1.12
_cod_data_source_file            cm9b02466_si_005.cif
_cod_data_source_block           Cd2Nb2O6.3S0.7_440K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (28
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (34
times).

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        1181.2600(10)
_cod_original_sg_symbol_H-M      Fd-3m
_cod_database_code               4003056
Covalency-driven Structural Evolution in the Polar Pyrochlore Series Cd2Nb2O7‒xSx
Laurita, Geneva; Hickox-Young, Daniel; Husremovic, Samra; Li, Jun; Sleight, Arthur W.; Macaluso, Robin; Rondinelli, James M.; Subramanian, Mas A.; Chemistry of Materials 31 (2019) 7626–; doi:10.1021/acs.chemmater.9b02466

data_4003057
_publ_section_title
;
 Covalency-driven Structural Evolution in the Polar Pyrochlore Series
 Cd2Nb2O7--xSx
;
_journal_issue                   18
_journal_name_full               'Chemistry of Materials'
_journal_page_first              7626
_journal_paper_doi               10.1021/acs.chemmater.9b02466
_journal_volume                  31
_journal_year                    2019
_chemical_formula_moiety         'Cd Nb O S'
_chemical_formula_sum            'Cd Nb O3.39 S0.11'
_chemical_formula_weight         263.01
_chemical_name_mineral           Cd2Nb2O6.75S0.25
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m :2'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   10.521513(8)
_cell_length_b                   10.521513(8)
_cell_length_c                   10.521513(8)
_cell_measurement_temperature    340
_cell_volume                     1164.7550(15)
_computing_structure_refinement  'GSAS EXPGUI'
_diffrn_ambient_temperature      340
_diffrn_measurement_device_type  'APS, Beamline 11-bm'
_diffrn_radiation_wavelength     0.4137810
_diffrn_source                   synchrotron
_pd_instr_location               'Argonne National Laboratory'
_pd_proc_ls_prof_R_factor        0.0584
_pd_proc_ls_prof_wR_expected     0.0627
_pd_proc_ls_prof_wR_factor       0.0818
_pd_spec_mounting
'polycrystalline powder in 0.8 mm dia. kapton capillary'
_refine_ls_goodness_of_fit_all   1.30
_cod_data_source_file            cm9b02466_si_007.cif
_cod_data_source_block           Cd2Nb2O6.75S0.25_340K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (28
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (34
times).

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        1164.7550(30)
_cod_original_sg_symbol_H-M      Fd-3m
_cod_database_code               4003057
Covalency-driven Structural Evolution in the Polar Pyrochlore Series Cd2Nb2O7‒xSx
Laurita, Geneva; Hickox-Young, Daniel; Husremovic, Samra; Li, Jun; Sleight, Arthur W.; Macaluso, Robin; Rondinelli, James M.; Subramanian, Mas A.; Chemistry of Materials 31 (2019) 7626–; doi:10.1021/acs.chemmater.9b02466

data_4003058
_publ_section_title
;
 Covalency-driven Structural Evolution in the Polar Pyrochlore Series
 Cd2Nb2O7--xSx
;
_journal_issue                   18
_journal_name_full               'Chemistry of Materials'
_journal_page_first              7626
_journal_paper_doi               10.1021/acs.chemmater.9b02466
_journal_volume                  31
_journal_year                    2019
_chemical_formula_moiety         'Cd Nb O'
_chemical_formula_sum            'Cd0.98 Nb O3.45'
_chemical_formula_weight         258.05
_chemical_name_mineral           Cd2Nb2O7
_space_group_IT_number           46
_space_group_name_Hall           'I 2 -2a'
_space_group_name_H-M_alt        'I m a 2'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      46
_symmetry_space_group_name_Hall  'I 2 -2a'
_symmetry_space_group_name_H-M   'I m a 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.320662(7)
_cell_length_b                   10.370384(12)
_cell_length_c                   7.330492(9)
_cell_measurement_temperature    100
_cell_volume                     556.5168(11)
_computing_structure_refinement  'GSAS EXPGUI'
_diffrn_ambient_temperature      100
_diffrn_measurement_device_type  'APS, Beamline 11-bm'
_diffrn_radiation_wavelength     0.4137810
_diffrn_source                   synchrotron
_pd_instr_location               'Argonne National Laboratory'
_pd_proc_ls_prof_R_factor        0.0929
_pd_proc_ls_prof_wR_expected     0.1062
_pd_proc_ls_prof_wR_factor       0.1158
_pd_spec_mounting
'polycrystalline powder in 0.8 mm dia. kapton capillary'
_refine_ls_goodness_of_fit_all   1.09
_cod_data_source_file            cm9b02466_si_002.cif
_cod_data_source_block           Cd2Nb2O7_100K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (48
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (46
times).

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        556.5170(10)
_cod_original_sg_symbol_H-M      Ima2
_cod_database_code               4003058
Controlling Dimensionality in the Ni‒Bi System with Pressure
Clarke, Samantha M.; Powderly, Kelly M.; Walsh, James P. S.; Yu, Tony; Wang, Yanbin; Meng, Yue; Jacobsen, Steven D.; Freedman, Danna E.; Chemistry of Materials 31 (2019) 955–; doi:10.1021/acs.chemmater.8b04412

data_4003074
_publ_section_title
;
 Controlling Dimensionality in the Ni--Bi System with Pressure
;
_journal_issue                   3
_journal_name_full               'Chemistry of Materials'
_journal_page_first              955
_journal_paper_doi               10.1021/acs.chemmater.8b04412
_journal_volume                  31
_journal_year                    2019
_chemical_formula_moiety         'Bi2 Ni'
_chemical_formula_sum            'Bi2 Ni'
_chemical_formula_weight         476.65
_chemical_name_mineral           NiBi2
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_update_record
;
2018-11-26 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 100.909(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1135(3)
_cell_length_b                   3.83754(9)
_cell_length_c                   5.2749(2)
_cell_measurement_temperature    295
_cell_volume                     240.778(13)
_computing_cell_refinement       'Topas 5'
_computing_structure_refinement  'Topas 5'
_diffrn_ambient_pressure         14100000
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  synchrotron
_diffrn_radiation_wavelength     0.4066
_diffrn_source                   synchrotron
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        1.45
_pd_proc_ls_prof_wR_expected     2.18
_pd_proc_ls_prof_wR_factor       2.18
_refine_ls_goodness_of_fit_all   0.4
_refine_ls_R_factor_all          1.45
_cod_data_source_file            cm8b04412_si_002.cif
_cod_data_source_block           NiBi2
_cod_original_cell_volume        240.780(13)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               4003074
Controlling Dimensionality in the Ni‒Bi System with Pressure
Clarke, Samantha M.; Powderly, Kelly M.; Walsh, James P. S.; Yu, Tony; Wang, Yanbin; Meng, Yue; Jacobsen, Steven D.; Freedman, Danna E.; Chemistry of Materials 31 (2019) 955–; doi:10.1021/acs.chemmater.8b04412

data_4003075
_publ_section_title
;
 Controlling Dimensionality in the Ni--Bi System with Pressure
;
_journal_issue                   3
_journal_name_full               'Chemistry of Materials'
_journal_page_first              955
_journal_paper_doi               10.1021/acs.chemmater.8b04412
_journal_volume                  31
_journal_year                    2019
_chemical_formula_moiety         'Bi2 Ni'
_chemical_formula_sum            'Bi2 Ni'
_chemical_formula_weight         476.65
_chemical_name_mineral           NiBi2
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_Int_Tables_number      12
_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                 100.9882(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.80484(4)
_cell_length_b                   4.040530(12)
_cell_length_c                   5.51174(2)
_cell_measurement_temperature    100
_cell_volume                     279.9401(16)
_computing_cell_refinement       'Topas 5'
_computing_structure_refinement  'Topas 5'
_diffrn_ambient_temperature      100
_diffrn_measurement_device_type  synchrotron
_diffrn_radiation_wavelength     0.412717
_diffrn_source                   synchrotron
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        1.45
_pd_proc_ls_prof_wR_expected     2.18
_pd_proc_ls_prof_wR_factor       2.18
_refine_ls_goodness_of_fit_all   0.4
_refine_ls_R_factor_all          1.45
_cod_data_source_file            cm8b04412_si_003.cif
_cod_data_source_block           NiBi2
_cod_original_cell_volume        279.9402(16)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               4003075
High-pressure high-temperature transitions in MgCr2O4 and crystal structures of new Mg2Cr2O5 and post-spinel MgCr2O4 phases with implications for ultrahigh-pressure chromitites in ophiolites
Ishii, T.; Kojitani, H.; Fujino, K.; Yusa, H.; Mori, D.; Inaguma, Y.; Matsushita, Y.; Yamamura, K.; Akaogi, M.; American Mineralogist 100 (2015) 59–65; doi:10.2138/am-2015-4818

data_1552503
_publ_section_title
;
 High-pressure high-temperature transitions in MgCr2O4 and crystal
 structures of new Mg2Cr2O5 and post-spinel MgCr2O4 phases with
 implications for ultrahigh-pressure chromitites in ophiolites
;
_journal_name_full               'American Mineralogist'
_journal_page_first              59
_journal_page_last               65
_journal_paper_doi               10.2138/am-2015-4818
_journal_volume                  100
_journal_year                    2015
_chemical_formula_sum            'Cr2 Mg O4'
_chemical_name_common            'MgCr2O4 CT'
_chemical_name_mineral           'MgCr2O4 with CaTi2O4-type structure'
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   2.85107(2)
_cell_length_b                   9.48930(8)
_cell_length_c                   9.67853(8)
_cell_volume                     261.849(4)
_cod_data_source_file            MgCr2O4-CT.cif
_cod_data_source_block           MgCr2O4_CT
_cod_original_formula_sum        'Mg Cr2 O4'
_cod_database_code               1552503
Erik Rakovský; Hrobárik, Peter; Osuský, Patrik; Smolíček, Maroš; To be published  () –; doi:

data_3000279
_journal_name_full               'To be published'
_chemical_formula_sum            'C18 H18 N4 S2'
_chemical_name_systematic
;
6,6'-bis(N,N-dimethylamino)-2,2'-bibenzothiazole
;
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                65.948(4)
_cell_angle_beta                 68.659(5)
_cell_angle_gamma                62.896(4)
_cell_length_a                   7.6141(5)
_cell_length_b                   7.7816(5)
_cell_length_c                   8.7101(5)
_cell_measurement_temperature    100
_cell_volume                     409.30(5)
_diffrn_ambient_temperature      100
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1007
_cod_database_code               3000279
_cod_hold_until_date             2021-03-16
Zeolitic Intermetallics: LnNiSi (Ln = La-Nd).
Mizoguchi, Hiroshi; Park, Sang-Won; Kishida, Kazuhisa; Kitano, Masaaki; Kim, Junghwan; Sasase, Masato; Honda, Takashi; Ikeda, Kazutaka; Otomo, Toshiya; Hosono, Hideo; Journal of the American Chemical Society 141 (2019) 3376–3379; doi:10.1021/jacs.8b12784

data_4127775
_publ_section_title
;
 Zeolitic Intermetallics: LnNiSi (Ln = La-Nd).
;
_journal_issue                   8
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3376
_journal_page_last               3379
_journal_paper_doi               10.1021/jacs.8b12784
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'H1.5 La Ni Si'
_chemical_formula_weight         227.196
_chemical_name_common            LaNiSiH1.50
_chemical_name_systematic        LaNiSiH1.50
_space_group_crystal_system      tetragonal
_space_group_IT_number           109
_space_group_name_Hall           'I 4bw -2'
_space_group_name_H-M_alt        'I 41 m d'
_symmetry_space_group_name_Hall  'I 4bw -2'
_symmetry_space_group_name_H-M   'I 41 m d'
_audit_update_record
;
2018-12-05 # Formatted by publCIF

;
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   4.18488(7)
_cell_length_b                   4.18488(7)
_cell_length_c                   14.5659(4)
_cell_measurement_temperature    300
_cell_volume                     255.096(9)
_computing_molecular_graphics    VESTA
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      300
_diffrn_radiation_type           'TOF Neutron Diffraction'
_diffrn_source                   'spallation source'
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.915
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             402.00
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  black
_pd_meas_2theta_fixed            90.0000
_pd_meas_number_of_points        4484
_pd_meas_scan_method             tof
_pd_proc_ls_prof_R_factor        0.033401
_pd_proc_ls_prof_wR_expected     0.149957
_pd_proc_ls_prof_wR_factor       0.034581
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   0.236
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     21
_refine_ls_number_reflns         816
_refine_ls_number_restraints     1
_refine_ls_R_I_factor            0.069525
_cod_data_source_file            ja8b12784_si_002.cif
_cod_data_source_block           LaNiSiHx
_cod_original_cell_volume        255.095(8)
_cod_original_formula_sum        'H1.50 La Ni Si'
_cod_database_code               4127775
_publcif_datablock.id            {26c8bca2-929f-4007-bc6a-3fa05341bc51}
_pd_proc_ls_prof_cr_factor       0.131512
_pd_proc_ls_prof_cwr_factor      0.055515
_pd_proc_ls_prof_cwr_expected    0.240731
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_publcif_funding_html
;
;
Hydroxamate Titanium-Organic Frameworks and the Effect of Siderophore-Type Linkers over Their Photocatalytic Activity.
Padial, Natalia M.; Castells-Gil, Javier; Almora-Barrios, Neyvis; Romero-Angel, María; da Silva, Iván; Barawi, Mariam; García-Sánchez, Alba; de la Peña O'Shea, Víctor A; Martí-Gastaldo, Carlos; Journal of the American Chemical Society 141 (2019) 13124–13133; doi:10.1021/jacs.9b04915

data_4127844
_publ_section_title
;
 Hydroxamate Titanium-Organic Frameworks and the Effect of
 Siderophore-Type Linkers over Their Photocatalytic Activity.
;
_journal_issue                   33
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13124
_journal_page_last               13133
_journal_paper_doi               10.1021/jacs.9b04915
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C24 H16 N6 O12 Ti2, 1.403(C3 H7 N O)'
_chemical_formula_sum            'C28.21 H25.82 N7.4 O13.4 Ti2'
_chemical_formula_weight         778.72
_chemical_name_mineral           MUV-11
_space_group_IT_number           145
_space_group_name_Hall           'P 32'
_space_group_name_H-M_alt        'P 32'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   18.1230(8)
_cell_length_b                   18.1230(8)
_cell_length_c                   11.2238(7)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    298
_cell_measurement_theta_max      9.0209
_cell_measurement_theta_min      1.5044
_cell_volume                     3192.5(3)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'BL04 - MSPD Beamline at ALBA Synchrotron'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.413070(1)
_diffrn_source                   Synchrotron
_exptl_crystal_density_diffrn    1.215
_pd_meas_scan_method             cont
_pd_proc_ls_prof_R_factor        1.05816237
_pd_proc_ls_prof_wR_expected     1.15307243
_pd_proc_ls_prof_wR_factor       1.4684827
_pd_spec_mounting                'borosilicate capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   1.27353899
_refine_ls_R_factor_all          0.426454268
_refine_ls_shift/su_max          0.001
_cod_data_source_file            ja9b04915_si_002.cif
_cod_data_source_block           MUV-11
_cod_original_cell_volume        3192.5(4)
_cod_original_sg_symbol_Hall     '	P 32'
_cod_original_formula_sum        '	C28.21 H25.82 N7.40 O13.40 Ti2'
_cod_database_code               4127844