LMucko/crystallography-open-database huggingface dataset:
Katrusiak, A.; Tomkowiak, H.; To be published in CGD  () –; doi:

data_3000156
_journal_name_full               'To be published in CGD'
_chemical_formula_sum            'C H4 N2 S'
_chemical_name_common            thiourea
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_length_a                   7.3071(8)
_cell_length_b                   24.87(2)
_cell_length_c                   5.5398(4)
_cell_measurement_temperature    296(2)
_cell_volume                     1006.7(8)
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1538
_cod_database_code               3000156
_cod_hold_until_date             2018-03-30
Katrusiak, A.; Tomkowiak, H.; To be published in CGD  () –; doi:

data_3000157
_journal_name_full               'To be published in CGD'
_chemical_formula_sum            'C H4 N2 S'
_chemical_name_common            thiourea
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_length_a                   7.2487(7)
_cell_length_b                   24.83(2)
_cell_length_c                   5.5226(3)
_cell_measurement_temperature    296(2)
_cell_volume                     994.0(8)
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1567
_cod_database_code               3000157
_cod_hold_until_date             2018-03-30
Katrusiak, A.; Tomkowiak, H.; To be published in CGD  () –; doi:

data_3000158
_journal_name_full               'To be published in CGD'
_chemical_formula_sum            'C H4 N2 S'
_chemical_name_common            thiourea
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_length_a                   7.2416(8)
_cell_length_b                   24.76(2)
_cell_length_c                   5.5266(4)
_cell_measurement_temperature    296(2)
_cell_volume                     990.9(8)
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0805
_refine_ls_wR_factor_gt          0.2272
_refine_ls_wR_factor_ref         0.2461
_cod_database_code               3000158
_cod_hold_until_date             2018-03-30
Katrusiak, A.; Tomkowiak, H.; To be published in CGD  () –; doi:

data_3000159
_journal_name_full               'To be published in CGD'
_chemical_formula_sum            'C H4 N2 S'
_chemical_name_common            thiourea
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_length_a                   7.1833(5)
_cell_length_b                   24.893(15)
_cell_length_c                   5.5118(3)
_cell_measurement_temperature    296(2)
_cell_volume                     985.6(6)
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.1577
_cod_database_code               3000159
_cod_hold_until_date             2018-03-30
Katrusiak, A.; Tomkowiak, H.; To be published in CGD  () –; doi:

data_3000160
_journal_name_full               'To be published in CGD'
_chemical_formula_sum            'C H4 N2 S'
_chemical_name_common            thiourea
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_length_a                   7.1659(4)
_cell_length_b                   24.840(14)
_cell_length_c                   5.5056(2)
_cell_measurement_temperature    296(2)
_cell_volume                     980.0(6)
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0627
_refine_ls_wR_factor_gt          0.1769
_refine_ls_wR_factor_ref         0.1852
_cod_database_code               3000160
_cod_hold_until_date             2018-03-30
Katrusiak, A.; Tomkowiak, H.; To be published in CGD  () –; doi:

data_3000161
_journal_name_full               'To be published in CGD'
_chemical_formula_sum            'C H4 N2 S'
_chemical_name_common            thiourea
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_length_a                   7.0261(6)
_cell_length_b                   24.739(18)
_cell_length_c                   5.4709(3)
_cell_measurement_temperature    296(2)
_cell_volume                     950.9(7)
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_gt          0.1433
_refine_ls_wR_factor_ref         0.1592
_cod_database_code               3000161
_cod_hold_until_date             2018-03-30
Katrusiak, A.; Tomkowiak, H.; To be published in CGD  () –; doi:

data_3000162
_journal_name_full               'To be published in CGD'
_chemical_formula_sum            'C H4 N2 S'
_chemical_name_common            thiourea
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_length_a                   6.9746(6)
_cell_length_b                   24.518(19)
_cell_length_c                   5.4608(3)
_cell_measurement_temperature    296(2)
_cell_volume                     933.8(7)
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_gt          0.1428
_refine_ls_wR_factor_ref         0.1521
_cod_database_code               3000162
_cod_hold_until_date             2018-03-30
Crystal-structure and electron-density analyses of the perovskite-type oxynitrides BaNbO2N and SrNbO2N through synchrotron X-ray powder diffraction
Fujii, K.; Shimada, K.; Yashima, M.; Journal of the Ceramic Society of Japan 125 (2017) 808–810; doi:

data_1547847
_publ_section_title
;
 Crystal-structure and electron-density analyses of the perovskite-type
 oxynitrides BaNbO2N and SrNbO2N through synchrotron X-ray powder
 diffraction
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              808
_journal_page_last               810
_journal_volume                  125
_journal_year                    2017
_chemical_formula_sum            'Ba N Nb O2'
_chemical_name_common            BaNbO2N
_space_group_IT_number           221
_space_group_name_H-M_alt        'P m -3 m'
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.12829(2)
_cell_length_b                   4.12829(2)
_cell_length_c                   4.12829(2)
_cell_volume                     70.3575(6)
_cod_data_source_file            BaNbO2N.cif
_cod_data_source_block           BaNbO2N
_cod_original_formula_sum        'Ba Nb O2 N'
_cod_database_code               1547847
Crystal-structure and electron-density analyses of the perovskite-type oxynitrides BaNbO2N and SrNbO2N through synchrotron X-ray powder diffraction
Fujii, K.; Shimada, K.; Yashima, M.; Journal of the Ceramic Society of Japan 125 (2017) 808–810; doi:

data_1547848
_publ_section_title
;
 Crystal-structure and electron-density analyses of the perovskite-type
 oxynitrides BaNbO2N and SrNbO2N through synchrotron X-ray powder
 diffraction
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              808
_journal_page_last               810
_journal_volume                  125
_journal_year                    2017
_chemical_formula_sum            'N Nb O2 Sr'
_chemical_name_common            SrNbO2N
_space_group_IT_number           140
_space_group_name_H-M_alt        'I 4/m c m'
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.71115(4)
_cell_length_b                   5.71115(4)
_cell_length_c                   8.10243(6)
_cell_volume                     264.279(3)
_cod_data_source_file            SrNbO2N.cif
_cod_data_source_block           SrNbO2N
_cod_original_formula_sum        'Sr Nb O2 N'
_cod_database_code               1547848
Synthesis and crystal structure of pyrochlore-type silver niobate and tantalate
Withanage, I.; Kumada, N.; Takei, T.; Yanagida, S.; Kuroiwa, Y.; Moriyoshi, C.; Journal of the Ceramic Society of Japan 125 (2017) 776–778; doi:

data_1547849
_publ_section_title
;
 Synthesis and crystal structure of pyrochlore-type silver niobate and
 tantalate
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              776
_journal_page_last               778
_journal_volume                  125
_journal_year                    2017
_chemical_formula_sum            'Ag0.93 H1.88 O3.91 Ta'
_chemical_name_common            'Ag0.93TaO2.97 0.94H2O'
_space_group_IT_number           227
_space_group_name_H-M_alt        'F d -3 m'
_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                   10.4500(3)
_cell_length_b                   10.4500(3)
_cell_length_c                   10.4500(3)
_cell_volume                     1141.17(6)
_cod_data_source_file            AgTaO3H2O.cif
_cod_data_source_block           AgTaO3H2O
_cod_original_formula_sum        'Ag0.93 Ta1.0 O3.91 H1.88'
_cod_database_code               1547849
Synthesis and crystal structure of pyrochlore-type silver niobate and tantalate
Withanage, I.; Kumada, N.; Takei, T.; Yanagida, S.; Kuroiwa, Y.; Moriyoshi, C.; Journal of the Ceramic Society of Japan 125 (2017) 776–778; doi:

data_1547850
_publ_section_title
;
 Synthesis and crystal structure of pyrochlore-type silver niobate and
 tantalate
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              776
_journal_page_last               778
_journal_volume                  125
_journal_year                    2017
_chemical_formula_sum            'Ag0.41 Nb0.59 O1.68'
_chemical_name_common            Ag0.41Nb0.59O1.68
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.286(3)
_cell_length_b                   5.286(3)
_cell_length_c                   5.286(3)
_cell_volume                     147.70(15)
_cod_data_source_file            Ag0.41Nb0.59O1.68.cif
_cod_data_source_block           AgNbO
_cod_database_code               1547850
Kurchatovite from the Fuka mine, Okayama Prefecture, Japan
Hayashi, A.; Momma, K.; Miyawaki, R.; Tanabe, M.; Kishi, S.; Kobayashi, S.; Kusachi, I.; Journal of Mineralogical and Petrological Sciences 112 (2017) 159–165; doi:

data_1547867
_publ_section_title
;
 Kurchatovite from the Fuka mine, Okayama Prefecture, Japan
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              159
_journal_page_last               165
_journal_volume                  112
_journal_year                    2017
_chemical_formula_sum            'B2 Ca Fe0.369 Mg0.631 O5'
_chemical_name_common            Ca(Mg0.631Fe0.369)B2O5
_chemical_name_mineral           kurchatovite
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   36.2342(7)
_cell_length_b                   11.1820(2)
_cell_length_c                   5.5197(1)
_cell_volume                     2236.42(7)
_cod_data_source_file            kurchatovite.cif
_cod_data_source_block           kurchatovite
_cod_original_formula_sum        'Ca Mg0.631 Fe0.369 B2 O5'
_cod_database_code               1547867
Crystal structures of two oxygen-deficient perovskite phases in the CaSiO3-CaAlO2.5 join :low pressure CaAl0.4Si0.6O2.8 phase
Kanzaki, M.; Xue, X.; Wu, Y.; Nie, S.; Physics and Chemistry of Minerals 44 (2017) 717–733; doi:

data_1547868
_publ_section_title
;
 Crystal structures of two oxygen-deficient perovskite phases in the
 CaSiO3-CaAlO2.5 join :low pressure CaAl0.4Si0.6O2.8 phase
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              717
_journal_page_last               733
_journal_volume                  44
_journal_year                    2017
_chemical_formula_sum            'Al0.4 Ca O2.8 Si0.6'
_chemical_name_common            'low-pressure CaAl0.4Si0.6O2.8 phase'
_chemical_name_mineral           'low-pressure CaAl0.4Si0.6O2.8 phase'
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.9987(9)
_cell_angle_gamma                90
_cell_formula_units_Z            20
_cell_length_a                   9.036(2)
_cell_length_b                   5.18766(12)
_cell_length_c                   21.6291(5)
_cell_volume                     1004.0(2)
_cod_data_source_file            defect-pv-10layer.cif
_cod_data_source_block           CaAl0.4Si0.6O2.8
_cod_original_formula_sum        'Ca1.0 Al0.4 Si0.6 O2.8'
_cod_database_code               1547868
Crystal structures of two oxygen-deficient perovskite phases in the CaSiO3-CaAlO2.5 join :low pressure CaAl0.5Si0.5O2.75 phase model1
Kanzaki, M.; Xue, X.; Wu, Y.; Nie, S.; Physics and Chemistry of Minerals 44 (2017) 717–733; doi:

data_1547869
_publ_section_title
;
 Crystal structures of two oxygen-deficient perovskite phases in the
 CaSiO3-CaAlO2.5 join :low pressure CaAl0.5Si0.5O2.75 phase model1
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              717
_journal_page_last               733
_journal_volume                  44
_journal_year                    2017
_chemical_formula_sum            'Al0.5 Ca O2.75 Si0.5'
_chemical_name_common            'low-pressure CaAl0.5Si0.5O2.75 phase model1'
_chemical_name_mineral           'low-pressure CaAl0.5Si0.5O2.75 phase model1'
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.0114(8)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   9.1372(2)
_cell_length_b                   5.22418(11)
_cell_length_c                   17.5119(4)
_cell_volume                     823.19(3)
_cod_data_source_file            defect-pv-8layer-model1.cif
_cod_data_source_block           CaAl0.5Si0.5O2.75_model1
_cod_depositor_comments
'There is an error in _chemical_name_common, and it was corrected.'
_cod_original_formula_sum        'Ca1.0 Al0.5 Si0.5 O2.75'
_cod_database_code               1547869
Unravelling exceptional acetylene and carbon dioxide adsorption within a tetra-amide functionalized metal-organic framework
Florian Moreau; Ivan da Silva; Nada H. Al Smail; Timothy L. Easun; Mathew Savage; Harry G. W. Godfrey; Stewart F. Parker; Pascal Manuel; Sihai Yang; Martin Schroder; Nature Communications 8 (2017) 14085–; doi:10.1038/ncomms14085

data_1547887
_publ_section_title
;
 Unravelling exceptional acetylene and carbon dioxide adsorption within a
 tetra-amide functionalized metal-organic framework
;
_journal_name_full               'Nature Communications'
_journal_page_first              14085
_journal_paper_doi               10.1038/ncomms14085
_journal_volume                  8
_journal_year                    2017
_chemical_formula_moiety         'C24 H11 Cu2 N2 O10'
_chemical_formula_sum            'C24 H11 Cu2 N2 O10'
_chemical_formula_weight         768.74
_chemical_name_mineral           MFM-188_empty
_space_group_IT_number           128
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2n'
_symmetry_space_group_name_H-M   'P 4/m n c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.7721(4)
_cell_length_b                   18.7721(4)
_cell_length_c                   34.7704(14)
_cell_measurement_temperature    10
_cell_volume                     12252.8(6)
_diffrn_ambient_temperature      10
_diffrn_measurement_device_type  'ISIS - WISH diffractometer'
_diffrn_radiation_type           neutron
_diffrn_source                   'spallation source'
_exptl_crystal_density_diffrn    0.66617
_pd_meas_scan_method             fixed
_pd_proc_ls_prof_R_factor        1.69153421
_pd_proc_ls_prof_wR_expected     0.287498227
_pd_proc_ls_prof_wR_factor       1.86613205
_pd_spec_mount_mode              transmission
_refine_ls_goodness_of_fit_all   6.49093411
_refine_ls_R_factor_all          1.13032231
_refine_ls_shift/su_max          0.001
_cod_data_source_file            ncomms14085-s3.cif
_cod_data_source_block           MFM-188
_cod_original_cell_volume        12252.8(7)
_cod_original_sg_symbol_Hall     ' -P 4 2n'
_cod_original_sg_symbol_H-M      P4/mnc
_cod_database_code               1547887
Controlled Hydrothermal Crystallization of Anhydrous Ln2(OH)4SO4 as a New Family of Layered Rare-Earth Hydroxide (Ln=Eu-Lu and Y)
Xuejiao Wang; Maxim Molokeev; Qi Zhu; Ji-Guang Li; Chemistry A European Journal 23 (2017) 16034–16043; doi:10.1002/chem.201703282

data_1547992
_publ_section_title
;
 Controlled Hydrothermal Crystallization of Anhydrous Ln2(OH)4SO4 as a New
 Family of Layered Rare-Earth Hydroxide (Ln=Eu-Lu and Y)
;
_journal_issue                   0
_journal_name_full               'Chemistry A European Journal'
_journal_page_first              16034
_journal_page_last               16043
_journal_paper_doi               10.1002/chem.201703282
_journal_volume                  23
_journal_year                    2017
_chemical_formula_moiety         'Gd2 O8 S'
_chemical_formula_sum            'Gd2 O8 S'
_chemical_formula_weight         474.56
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.0574(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.87590(49)
_cell_length_b                   3.65767(13)
_cell_length_c                   6.28415(22)
_cell_measurement_reflns_used    104
_cell_measurement_temperature    300
_cell_measurement_theta_max      60
_cell_measurement_theta_min      2.5
_cell_volume                     314.966(19)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_exptl_absorpt_coefficient_mu    137.879
_exptl_crystal_density_diffrn    5.003933
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        120
_pd_meas_2theta_range_min        5
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
Anisotropic model of PO. Spherical harmonics 4 ordrer.
 Jarvinen (1993). Application of symmetrized harmonics expansion to correction
of the preferred orientation effect. - J. Appl. Cryst. 26 p525-531.
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        7.303
_pd_proc_ls_prof_wR_expected     4.703
_pd_proc_ls_prof_wR_factor       9.312
_pd_proc_number_of_points        5750
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   1.980
_refine_ls_R_I_factor            2.95
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            Gd2OH4SO4.cif
_cod_data_source_block           a
_cod_original_sg_symbol_Hall
;
-C 2y
;
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum
;
Gd2 O8 S
;
_cod_database_code               1547992