LMucko/crystallography-open-database huggingface dataset:
In-house-built single-crystal anomalous X-ray diffraction measurement system using white X-rays and an energy dispersive detector
Simura, R.; Yamane, H.; Sakamura, T.; Sugiyama, K.; Journal of the Ceramic Society of Japan 129 (2021) 594–600; doi:10.2109/jcersj2.21046

data_1564796
_publ_section_title
;
 In-house-built single-crystal anomalous X-ray diffraction measurement
 system using white X-rays and an energy dispersive detector
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              594
_journal_page_last               600
_journal_paper_doi               10.2109/jcersj2.21046
_journal_volume                  129
_journal_year                    2021
_chemical_formula_sum            'B3 O9 Sr3 Y'
_chemical_name_common            Sr3Y(BO3)3
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.000000
_cell_formula_units_Z            6
_cell_length_a                   12.4956(3)
_cell_length_b                   12.4956(3)
_cell_length_c                   9.2644(2)
_cell_volume                     1252.74(5)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            Sr3YB3O9.cif
_cod_data_source_block           SrY3B3O9
_cod_original_cell_volume        1252.743387
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Sr3 Y1 B3 O9'
_cod_database_code               1564796
Preparation and solid-state characterization of dapsone pharmaceutical cocrystals through the supramolecular synthon strategy
Zhao, Chenyang; Li, Wanya; Li, Zhonghua; Hu, Weiguo; Zhang, Suoqing; Wu, Songgu; CrystEngComm 23 (2021) 6690–6702; doi:10.1039/D1CE00945A

data_7243681
_publ_section_title
;
 Preparation and solid-state characterization of dapsone pharmaceutical
 cocrystals through the supramolecular synthon strategy
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              6690
_journal_page_last               6702
_journal_paper_doi               10.1039/D1CE00945A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C21 H25 N5 O2 S'
_chemical_formula_weight         411.520
_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             2021-06-04
_audit_creation_method           SHELXL-97
_audit_update_record
;
2021-07-20 deposited with the CCDC.	2021-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.000
_cell_angle_beta                 109.03(3)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   9.2609(19)
_cell_length_b                   24.972(5)
_cell_length_c                   9.6398(19)
_cell_volume                     2107.5(8)
_refine_ls_R_factor_all          0.132
_cod_data_source_file            d1ce00945a2.cif
_cod_data_source_block           b
_cod_depositor_comments
'Adding full bibliography for 7243681--7243682.cif.'
_cod_original_cell_volume        2107.5(7)
_cod_original_sg_symbol_Hall     -P_2yn
_cod_database_code               7243681
Si-Bridged annulated BODIPYs: synthesis, unique structure and photophysical properties.
Feng, Siyang; Qu, Zhirong; Zhou, Zhikuan; Chen, Jiaying; Gai, Lizhi; Lu, Hua; Chemical communications (Cambridge, England) 57 (2021) 11689–11692; doi:10.1039/d1cc04687j

data_7129095
_publ_section_title
;
 Si-Bridged annulated BODIPYs: synthesis, unique structure and
 photophysical properties.
;
_journal_issue                   88
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11689
_journal_page_last               11692
_journal_paper_doi               10.1039/d1cc04687j
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C27 H19 B F2 N2 Si'
_chemical_formula_weight         448.340
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_block_doi                 10.5517/ccdc.csd.cc28kj4j
_audit_creation_date             2020-03-15
_audit_creation_method           Olex2
_audit_update_record
;
2021-08-07 deposited with the CCDC.	2021-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                103.385(6)
_cell_angle_beta                 102.110(6)
_cell_angle_gamma                95.597(6)
_cell_formula_units_Z            2
_cell_length_a                   9.515(3)
_cell_length_b                   10.803(4)
_cell_length_c                   11.632(4)
_cell_volume                     1123.8(7)
_refine_ls_R_factor_all          0.068
_cod_data_source_file            d1cc04687j2.cif
_cod_data_source_block           mo191230a
_cod_depositor_comments
'Adding full bibliography for 7129094--7129095.cif.'
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               7129095
Crystal structure refinement and crystal chemistry of parasymplesite and vivianite
Hongu, H.; Yoshiasa, A.; Kitahara, G.; Miyano, Y.; Han, K.; Momma, K.; Miyawaki, R.; Tokuda, M.; Sugiyama, K.; Journal of Mineralogical and Petrological Sciences 116 (2021) 183–192; doi:10.2465/jmps.200904

data_1564961
_publ_section_title
;
 Crystal structure refinement and crystal chemistry of parasymplesite and
 vivianite
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              183
_journal_page_last               192
_journal_paper_doi               10.2465/jmps.200904
_journal_volume                  116
_journal_year                    2021
_chemical_formula_sum            'As2 Fe3 H16 O16'
_chemical_name_common            'Fe3(AsO4)2 8H2O'
_chemical_name_mineral           parasymplesite
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 104.816(2)
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4
_cell_length_a                   10.3519(10)
_cell_length_b                   13.6009(13)
_cell_length_c                   4.7998(4)
_cell_volume                     653.32(10)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            parasymplesite.cif
_cod_data_source_block           parasymplesite
_cod_original_cell_volume        653.319961
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'Fe3 As2 O16 H16'
_cod_database_code               1564961
Crystal structure refinement and crystal chemistry of parasymplesite and vivianite
Hongu, H.; Yoshiasa, A.; Kitahara, G.; Miyano, Y.; Han, K.; Momma, K.; Miyawaki, R.; Tokuda, M.; Sugiyama, K.; Journal of Mineralogical and Petrological Sciences 116 (2021) 183–192; doi:10.2465/jmps.200904

data_1564962
_publ_section_title
;
 Crystal structure refinement and crystal chemistry of parasymplesite and
 vivianite
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              183
_journal_page_last               192
_journal_paper_doi               10.2465/jmps.200904
_journal_volume                  116
_journal_year                    2021
_chemical_formula_sum            'Fe2.91 H16 Mg0.03 Mn0.18 O16 P2'
_chemical_name_common            '(Fe0.93Mn0.06Mg0.01)3(PO4)2 8H2O'
_chemical_name_mineral           vivianite
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 104.692(2)
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4
_cell_length_a                   10.1518(6)
_cell_length_b                   13.4327(7)
_cell_length_c                   4.7005(3)
_cell_volume                     620.03(6)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            vivianite.cif
_cod_data_source_block           vivianite
_cod_original_cell_volume        620.030494
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'Fe2.91 Mn0.18 Mg0.03 P2 O16 H16'
_cod_database_code               1564962
Reactivity of Xenon with Ice at Planetary Conditions
Sanloup, Chrystèle; Bonev, Stanimir A.; Hochlaf, Majdi; Maynard-Casely, Helen E.; Physical Review Letters 110 (2013) –; doi:10.1103/PhysRevLett.110.265501

data_1564991
_publ_section_title
;
 Reactivity of Xenon with Ice at Planetary Conditions
;
_journal_issue                   26
_journal_name_full               'Physical Review Letters'
_journal_paper_doi               10.1103/PhysRevLett.110.265501
_journal_volume                  110
_journal_year                    2013
_chemical_formula_sum            'H12 O12 Xe4'
_chemical_formula_weight         729.19
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_Int_Tables_number      194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   5.0539(3)
_cell_length_b                   5.0539(3)
_cell_length_c                   8.210(1)
_cell_volume                     181.60(3)
_exptl_crystal_density_diffrn    6.666
_exptl_crystal_description       powder
_journal_article_reference       265501
_cod_data_source_file            Xe4O12H12.cif
_cod_data_source_block           Xe4O12H12
_cod_original_sg_symbol_Hall     'P 63/m m c'
_cod_original_formula_sum        Xe4O12H12
_cod_database_code               1564991
Quantum spin fluctuations and hydrogen bond network in the antiferromagnetic natural mineral henmilite
Yamamoto, H.; Sakakura, T.; Jeschke, H.O.; Kabeya, N.; Hayashi, K.; Ishikawa, Y.; Fujii, Y.; Kishimoto, S.; Sagayama, H.; Shigematsu, K.; Azuma, M.; Ochiai, A.; Noda, Y.; Kimura, H.; Physical Review Materials 5 (2021) 104405-1–104405-8; doi:10.1103/PhysRevMaterials.5.104405

data_1565024
_publ_section_title
;
 Quantum spin fluctuations and hydrogen bond network in the
 antiferromagnetic natural mineral henmilite
;
_journal_name_full               'Physical Review Materials'
_journal_page_first              104405-1
_journal_page_last               104405-8
_journal_paper_doi               10.1103/PhysRevMaterials.5.104405
_journal_volume                  5
_journal_year                    2021
_chemical_formula_sum            'B2 Ca2 Cu H12 O12'
_chemical_name_common            Ca2Cu(OH)4[B(OH)4]2
_chemical_name_mineral           henmilite
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                109.68(2)
_cell_angle_beta                 91.516(17)
_cell_angle_gamma                83.710(19)
_cell_formula_units_Z            2
_cell_length_a                   11.538(2)
_cell_length_b                   7.989(3)
_cell_length_c                   5.6504(13)
_cell_volume                     487.4(2)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            henmilite.cif
_cod_data_source_block           henmilite
_cod_original_cell_volume        487.431740
_cod_original_formula_sum        'Ca2 Cu B2 O12 H12'
_cod_database_code               1565024
Calcium orthocarbonate, Ca2CO4-Pnma: A potential host for subducting carbon in the transition zone and lower mantle
D. Sagatova; A. Shatskiy; N. Sagatov; P.N. Gavryushkin; K.D. Litasov; Lithos  (2020) 105637–; doi:10.1016/j.lithos.2020.105637

data_1565036
_publ_section_title
;
 Calcium orthocarbonate, Ca2CO4-Pnma: A potential host for subducting
 carbon in the transition zone and lower mantle
;
_journal_name_full               Lithos
_journal_page_first              105637
_journal_paper_doi               10.1016/j.lithos.2020.105637
_journal_volume                  370-371
_journal_year                    2020
_chemical_formula_structural     Ca2CO4
_chemical_formula_sum            'C Ca2 O4'
_chemical_formula_weight         156.16
_chemical_name_common            'Calcium orthocarbonate'
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_Int_Tables_number      62
_audit_creation_date             2021-10-25
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   6.2609
_cell_length_b                   4.8594
_cell_length_c                   8.4881
_cell_volume                     258.244
_exptl_crystal_density_diffrn    0.0
_cod_data_source_file            Ca2CO4_25GPa.cif
_cod_data_source_block           Sagatova2020
_cod_database_code               1565036
Neutron powder diffraction study on the crystal and magnetic structures of BiCrO3 :At 7 K
Belik, A.A.; Iikubo, S.; Kodama, K.; Igawa, N.; Shamoto, S.; Takayama-Muromachi, E.; Chemistry of Materials 20 (2008) 3765–3769; doi:10.1021/cm800375d

data_4004036
_publ_section_title
;
 Neutron powder diffraction study on the crystal and magnetic structures
 of BiCrO3 :At 7 K
;
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3765
_journal_page_last               3769
_journal_paper_doi               10.1021/cm800375d
_journal_volume                  20
_journal_year                    2008
_chemical_formula_sum            'Bi Cr O3'
_chemical_name_common            'BiCrO3 at 7 K'
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 108.568(3)
_cell_angle_gamma                90.000000
_cell_formula_units_Z            8
_cell_length_a                   9.4641(4)
_cell_length_b                   5.4790(2)
_cell_length_c                   9.5850(4)
_cell_volume                     471.15(3)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      7
_cod_data_source_file            BiCrO3-C2c-7K.cif
_cod_data_source_block           BiCrO3-7K
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4004036
Neutron powder diffraction study on the crystal and magnetic structures of BiCrO3 :At 50 K
Belik, A.A.; Iikubo, S.; Kodama, K.; Igawa, N.; Shamoto, S.; Takayama-Muromachi, E.; Chemistry of Materials 20 (2008) 3765–3769; doi:10.1021/cm800375d

data_4004037
_publ_section_title
;
 Neutron powder diffraction study on the crystal and magnetic structures
 of BiCrO3 :At 50 K
;
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3765
_journal_page_last               3769
_journal_paper_doi               10.1021/cm800375d
_journal_volume                  20
_journal_year                    2008
_chemical_formula_sum            'Bi Cr O3'
_chemical_name_common            'BiCrO3 at 50 K'
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 108.569(3)
_cell_angle_gamma                90.000000
_cell_formula_units_Z            8
_cell_length_a                   9.4621(4)
_cell_length_b                   5.4783(2)
_cell_length_c                   9.5832(4)
_cell_volume                     470.90(3)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      50
_cod_data_source_file            BiCrO3-C2c-50K.cif
_cod_data_source_block           BiCrO3-50K
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4004037
Neutron powder diffraction study on the crystal and magnetic structures of BiCrO3 :At 80 K
Belik, A.A.; Iikubo, S.; Kodama, K.; Igawa, N.; Shamoto, S.; Takayama-Muromachi, E.; Chemistry of Materials 20 (2008) 3765–3769; doi:10.1021/cm800375d

data_4004038
_publ_section_title
;
 Neutron powder diffraction study on the crystal and magnetic structures
 of BiCrO3 :At 80 K
;
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3765
_journal_page_last               3769
_journal_paper_doi               10.1021/cm800375d
_journal_volume                  20
_journal_year                    2008
_chemical_formula_sum            'Bi Cr O3'
_chemical_name_common            'BiCrO3 at 80 K'
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 108.568(3)
_cell_angle_gamma                90.000000
_cell_formula_units_Z            8
_cell_length_a                   9.4620(4)
_cell_length_b                   5.4781(2)
_cell_length_c                   9.5835(3)
_cell_volume                     470.89(3)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      80
_cod_data_source_file            BiCrO3-C2c-80K.cif
_cod_data_source_block           BiCrO3-80K
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4004038
Neutron powder diffraction study on the crystal and magnetic structures of BiCrO3 :At 130 K
Belik, A.A.; Iikubo, S.; Kodama, K.; Igawa, N.; Shamoto, S.; Takayama-Muromachi, E.; Chemistry of Materials 20 (2008) 3765–3769; doi:10.1021/cm800375d

data_4004039
_publ_section_title
;
 Neutron powder diffraction study on the crystal and magnetic structures
 of BiCrO3 :At 130 K
;
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3765
_journal_page_last               3769
_journal_paper_doi               10.1021/cm800375d
_journal_volume                  20
_journal_year                    2008
_chemical_formula_sum            'Bi Cr O3'
_chemical_name_common            'BiCrO3 at 130 K'
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 108.564(3)
_cell_angle_gamma                90.000000
_cell_formula_units_Z            8
_cell_length_a                   9.4658(5)
_cell_length_b                   5.4810(2)
_cell_length_c                   9.5879(4)
_cell_volume                     471.56(4)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      130
_cod_data_source_file            BiCrO3-C2c-130K.cif
_cod_data_source_block           BiCrO3-130K
_cod_original_cell_volume        471.56(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4004039
Neutron powder diffraction study on the crystal and magnetic structures of BiCrO3 :At 470 K perovskite structure
Belik, A.A.; Iikubo, S.; Kodama, K.; Igawa, N.; Shamoto, S.; Takayama-Muromachi, E.; Chemistry of Materials 20 (2008) 3765–3769; doi:10.1021/cm800375d

data_4004040
_publ_section_title
;
 Neutron powder diffraction study on the crystal and magnetic structures
 of BiCrO3 :At 470 K perovskite structure
;
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3765
_journal_page_last               3769
_journal_paper_doi               10.1021/cm800375d
_journal_volume                  20
_journal_year                    2008
_chemical_formula_sum            'Bi Cr O3'
_chemical_name_common            'BiCrO3 perovskite at 490 K'
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4
_cell_length_a                   5.54568(12)
_cell_length_b                   7.7577(2)
_cell_length_c                   5.42862(12)
_cell_volume                     233.549(9)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      490
_cod_data_source_file            BiCrO3-perovskite-490K.cif
_cod_data_source_block           BiCrO3-perovskite-490K
_cod_original_cell_volume        233.548(9)
_cod_database_code               4004040
Crystallographic features and tetragonal phase stability of PbVO3, a new memmber of PbTiO3 family : At 90 K
Belik, A.A.; Azuma, M.; Saito, T.; Shimakawa, Y.; Takano, M.; Chemistry of Materials 17 (2005) 269–273; doi:10.1021/cm048387i

data_4004041
_publ_section_title
;
 Crystallographic features and tetragonal phase stability of PbVO3, a new
 memmber of PbTiO3 family : At 90 K
;
_journal_name_full               'Chemistry of Materials'
_journal_page_first              269
_journal_page_last               273
_journal_paper_doi               10.1021/cm048387i
_journal_volume                  17
_journal_year                    2005
_chemical_formula_sum            'O3 Pb V'
_chemical_name_common            'PbVO3 perovskite at 90 K'
_space_group_IT_number           99
_space_group_name_Hall           'P 4 -2'
_space_group_name_H-M_alt        'P 4 m m'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            1
_cell_length_a                   3.80329(6)
_cell_length_b                   3.80329(6)
_cell_length_c                   4.64989(10)
_cell_volume                     67.261(2)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      90
_cod_data_source_file            PbVO3-90K.cif
_cod_data_source_block           PbVO3-90K
_cod_original_cell_volume        67.261
_cod_original_formula_sum        'Pb V O3'
_cod_database_code               4004041
Crystallographic features and tetragonal phase stability of PbVO3, a new memmber of PbTiO3 family : At 300 K
Belik, A.A.; Azuma, M.; Saito, T.; Shimakawa, Y.; Takano, M.; Chemistry of Materials 17 (2005) 269–273; doi:10.1021/cm048387i

data_4004042
_publ_section_title
;
 Crystallographic features and tetragonal phase stability of PbVO3, a new
 memmber of PbTiO3 family : At 300 K
;
_journal_name_full               'Chemistry of Materials'
_journal_page_first              269
_journal_page_last               273
_journal_paper_doi               10.1021/cm048387i
_journal_volume                  17
_journal_year                    2005
_chemical_formula_sum            'O3 Pb V'
_chemical_name_common            'PbVO3 perovskite at 300 K'
_space_group_IT_number           99
_space_group_name_Hall           'P 4 -2'
_space_group_name_H-M_alt        'P 4 m m'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            1
_cell_length_a                   3.80391(5)
_cell_length_b                   3.80391(5)
_cell_length_c                   4.67680(8)
_cell_volume                     67.6720(17)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      300
_cod_data_source_file            PbVO3-300K.cif
_cod_data_source_block           PbVO3-300K
_cod_original_cell_volume        67.672
_cod_original_formula_sum        'Pb V O3'
_cod_database_code               4004042