LMucko/crystallography-open-database huggingface dataset:
The Crystal Structure of L~s~-Threonine
Shoemaker, David P.; Donohue, Jerry; Schomaker, Verner; Corey, Robert B.; Journal of the American Chemical Society 72 (1950) 2328–2349; doi:10.1021/ja01162a002

data_5000423
_publ_section_title
;
 The Crystal Structure of L~s~-Threonine
;
_journal_issue                   6
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2328
_journal_page_last               2349
_journal_paper_doi               10.1021/ja01162a002
_journal_volume                  72
_journal_year                    1950
_chemical_formula_sum            'C4 H9 N O3'
_chemical_name_common            L~s~-Threonine
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.611(20)
_cell_length_b                   7.738(8)
_cell_length_c                   5.142(5)
_cod_duplicate_entry             5000016
_cod_original_formula_sum        'C4 H9 N1 O3'
_cod_database_code               5000423
The Crystal Structures of L-Tryptophan Hydrochloride and Hydrobromide
Takigawa, Takaji; Ashida, Tamaichi; Sasada, Yoshio; Kakudo, Masao; Bulletin of the Chemical Society of Japan 39 (1966) 2369–2378; doi:10.1246/bcsj.39.2369

data_5000424
_publ_section_title
;
 The Crystal Structures of L-Tryptophan Hydrochloride and Hydrobromide
;
_journal_issue                   11
_journal_name_full               'Bulletin of the Chemical Society of Japan'
_journal_page_first              2369
_journal_page_last               2378
_journal_paper_doi               10.1246/bcsj.39.2369
_journal_volume                  39
_journal_year                    1966
_chemical_formula_sum            'C11 H13 Cl N2 O2'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.80(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.45(2)
_cell_length_b                   5.30(1)
_cell_length_c                   14.67(2)
_cod_duplicate_entry             5000017
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C11 H13 Cl1 N2 O2'
_cod_database_code               5000424
Crystal Structure of L-Tyrosine
Mostad, Arvid; Nissen, Hans Martin; Rømming, Christian; Acta Chemica Scandinavica 26 (1972) 3819–3833; doi:10.3891/acta.chem.scand.26-3819

data_5000425
_publ_section_title
;
 Crystal Structure of L-Tyrosine
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              3819
_journal_page_last               3833
_journal_paper_doi               10.3891/acta.chem.scand.26-3819
_journal_volume                  26
_journal_year                    1972
_chemical_formula_sum            'C9 H11 N O3'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.913(5)
_cell_length_b                   21.116(3)
_cell_length_c                   5.829(4)
_cod_duplicate_entry             5000001
_cod_original_formula_sum        'C9 H11 N1 O3'
_cod_database_code               5000425
The crystal structure of L-valine hydrochloride
Ando, O.; Ashida, T.; Sasada, Y.; Kukudo, M.; Acta Crystallographica 23 (1967) 172–173; doi:10.1107/S0365110X67002300

data_5000426
_publ_section_title
;
 The crystal structure of L-valine hydrochloride
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica'
_journal_page_first              172
_journal_page_last               173
_journal_paper_doi               10.1107/S0365110X67002300
_journal_volume                  23
_journal_year                    1967
_chemical_formula_sum            'C5 H12 Cl N O2'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.42
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.394
_cell_length_b                   7.072
_cell_length_c                   5.43
_cod_duplicate_entry             5000019
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C5 H12 Cl1 N1 O2'
_cod_database_code               5000426
The crystal structure of adenosine
Lai, T. F.; Marsh, R. E.; Acta Crystallographica Section B 28 (1972) 1982–1989; doi:10.1107/S0567740872005394

data_5000427
_publ_section_title
;
 The crystal structure of adenosine
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1982
_journal_page_last               1989
_journal_paper_doi               10.1107/S0567740872005394
_journal_volume                  28
_journal_year                    1972
_chemical_formula_sum            'C10 H13 N5 O4'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.3
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.825(1)
_cell_length_b                   10.282(2)
_cell_length_c                   11.823(1)
_cod_duplicate_entry             5000018
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               5000427
A refinement of the crystal structure of cytidine
S. Furberg,; C. S. Peterson; C. Rømming; Acta Crystallographica 18 (1965) 313–320; doi:10.1107/S0365110X65000749

data_5000428
_publ_section_title
;
A refinement of the crystal structure of cytidine
;
_journal_coeditor_code           A04520
_journal_name_full               'Acta Crystallographica'
_journal_page_first              313
_journal_page_last               320
_journal_paper_doi               10.1107/S0365110X65000749
_journal_volume                  18
_journal_year                    1965
_chemical_formula_sum            'C9 H13 N3 O5'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.991
_cell_length_b                   14.786
_cell_length_c                   5.116
_cod_duplicate_entry             5000010
_cod_database_code               5000428
; Strukturbericht 1 () 613–; doi:

data_5900000
_journal_name_full               Strukturbericht
_journal_page_first              613
_journal_volume                  1
_chemical_formula_sum            'C H4'
_chemical_name_systematic        Methane
_symmetry_Int_Tables_number      225
_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                   5.89
_cell_length_b                   5.89
_cell_length_c                   5.89
_diffrn_ambient_temperature      93
_cod_data_source_file            001_methan.cif
_cod_data_source_block           methane
_cod_depositor_comments
;
 Added the _citation_author_ordinal data item to the CITATION_AUTHOR loop
 and updated the _citation_author_name data item value.

 Antanas Vaitkus,
 2021-05-03
;
_cod_database_code               5900000
; DAN SSSR 78 (1951) 1161–; doi:

data_5900001
_journal_name_full               'DAN SSSR'
_journal_page_first              1161
_journal_volume                  78
_journal_year                    1951
_chemical_formula_sum            'C H I3'
_chemical_name_systematic        Triiodomethane
_symmetry_Int_Tables_number      173
_symmetry_space_group_name_H-M   'P 63'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   6.83
_cell_length_b                   6.83
_cell_length_c                   7.53
_cod_data_source_file            002_triiodomethane.cif
_cod_data_source_block           triiodomethane
_cod_depositor_comments
;
 Added the _citation_author_ordinal data item to the CITATION_AUTHOR loop
 and updated the _citation_author_name data item value.

 Antanas Vaitkus,
 2021-05-03
;
_cod_database_code               5900001
; Strukturbericht 3 () 660–; doi:

data_5900002
_journal_name_full               Strukturbericht
_journal_page_first              660
_journal_volume                  3
_chemical_formula_sum            'C H4 N2 O'
_chemical_name_systematic        Diaminomethanal
_symmetry_Int_Tables_number      113
_symmetry_space_group_name_H-M   'P -4 21 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.670
_cell_length_b                   5.670
_cell_length_c                   4.726
_cod_data_source_file            003_diaminomethanal.cif
_cod_data_source_block           diaminomethanal
_cod_depositor_comments
;
 Added the _citation_author_ordinal data item to the CITATION_AUTHOR loop
 and updated the _citation_author_name data item value.

 Antanas Vaitkus,
 2021-05-03
;
_cod_database_code               5900002
; Strukturbericht 2 () 805–; doi:

data_5900003
_journal_name_full               Strukturbericht
_journal_page_first              805
_journal_volume                  2
_chemical_formula_sum            'C H4 N2 S'
_chemical_name_systematic        Thiourea
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.47
_cell_length_b                   7.64
_cell_length_c                   8.54
_cod_data_source_file            004_thiourea.cif
_cod_data_source_block           thiourea
_cod_depositor_comments
;
 Added the _citation_author_ordinal data item to the CITATION_AUTHOR loop
 and updated the _citation_author_name data item value.

 Antanas Vaitkus,
 2021-05-03
;
_cod_database_code               5900003
; Strukturbericht 3 () 660–; doi:

data_5900004
_journal_name_full               Strukturbericht
_journal_page_first              660
_journal_volume                  3
_chemical_formula_sum            'C2 H6 N2 O'
_chemical_name_systematic        Monomethylurea
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.89
_cell_length_b                   6.96
_cell_length_c                   8.45
_cod_data_source_file            005_monomethylurea.cif
_cod_data_source_block           monomethylurea
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-18

 Replacing explicit hydrogen atom coordinates with the attached hydrogen
 atoms since the explicit coordinates were provided as being identical to
 the coordinates of atoms hydrogen atoms are attached to. Also, atom
 labels in the '_geom_bond*' loop were changed to match the ones in the
 '_atom_site' loop.

 Antanas Vaitkus,
 2016-12-06

 Added the _citation_author_ordinal data item to the CITATION_AUTHOR loop
 and updated the _citation_author_name data item value.

 Antanas Vaitkus,
 2021-05-03
;
_cod_database_code               5900004
; Nature 160 (1947) 826–; doi:10.1038/160826a0

data_5900005
_journal_name_full               Nature
_journal_page_first              826
_journal_paper_doi               10.1038/160826a0
_journal_volume                  160
_journal_year                    1947
_chemical_formula_sum            'C2 H6 N2 O2'
_chemical_name_systematic        Ethylnitramine
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 114.55
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.13
_cell_length_b                   6.48
_cell_length_c                   6.08
_cod_data_source_file            006_ethylnitramine.cif
_cod_data_source_block           ethylnitramine
_cod_depositor_comments
;
Kitajgorodskij [1] does not give atom coordinates.

Kitajgorodskij [1] suggests in a footnote that the choice of the
spacegroup is not well justified, and that another possibility --
symmetry space group name H-M - 'P 21'(_symmetry_Int_Tables_number 4)
-- exists.

Saulius Gra\<zulis
2009.04.25

 Added the _citation_author_ordinal data item to the CITATION_AUTHOR loop
 and updated the _citation_author_name data item value.

 Antanas Vaitkus,
 2021-05-03
;
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               5900005
Structures of molecular addition compounds. I. Monomethyl amine–boron trifluoride, H~3~CH~2~N–BF~3~
Geller, S.; Hoard, J. L.; Acta Crystallographica 3 (1950) 121–129; doi:10.1107/S0365110X50000276

data_5900006
_publ_section_title
;
 Structures of molecular addition compounds. I. Monomethyl amine--boron
 trifluoride, H~3~CH~2~N--BF~3~
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica'
_journal_page_first              121
_journal_page_last               129
_journal_paper_doi               10.1107/S0365110X50000276
_journal_volume                  3
_journal_year                    1950
_chemical_formula_sum            'C H5 B F3 N'
_chemical_name_systematic        'Methylamine boron triflouride'
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.52
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.06
_cell_length_b                   7.28
_cell_length_c                   5.81
_cod_data_source_file            007_methylamine_boron_triflouride.cif
_cod_data_source_block           methylamine_boron_triflouride
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'C H5 N B F3'
_cod_database_code               5900006
Structures of molecular addition compounds. II. Methyl cyanide‒boron trifluoride, H~3~CCN‒BF~3~
Hoard, J. L.; Owen, T. B.; Buzzell, A.; Salmon, O. N.; Acta Crystallographica 3 (1950) 130–137; doi:10.1107/S0365110X50000288

data_5900007
_publ_section_title
;
 Structures of molecular addition compounds. II. Methyl cyanide--boron
 trifluoride, H~3~CCN--BF~3~
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica'
_journal_page_first              130
_journal_page_last               137
_journal_paper_doi               10.1107/S0365110X50000288
_journal_volume                  3
_journal_year                    1950
_chemical_formula_sum            'C2 H3 B F3 N'
_chemical_name_systematic        'Acetonitrile boron triflouride'
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.76
_cell_length_b                   7.20
_cell_length_c                   8.34
_cod_data_source_file            008_acetonitrile_boron_triflouride.cif
_cod_data_source_block           acetonitrile_boron_triflouride
_cod_depositor_comments
;
 Added the _citation_author_ordinal data item to the CITATION_AUTHOR loop
 and updated the _citation_author_name data item value.

 Antanas Vaitkus,
 2021-05-03
;
_cod_original_formula_sum        'C2 H3 N B F3'
_cod_database_code               5900007
The structure of dimethylberyllium
Snow, A. I.; Rundle, R. E.; Acta Crystallographica 4 (1951) 348–352; doi:10.1107/S0365110X51001100

data_5900008
_publ_section_title
;
 The structure of dimethylberyllium
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica'
_journal_page_first              348
_journal_page_last               352
_journal_paper_doi               10.1107/S0365110X51001100
_journal_volume                  4
_journal_year                    1951
_chemical_formula_sum            'C2 H6 Be'
_chemical_name_systematic        Dimethylberyllium
_symmetry_Int_Tables_number      72
_symmetry_space_group_name_H-M   'I b a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.13
_cell_length_b                   11.53
_cell_length_c                   4.18
_cod_data_source_file            009_dimethylberyllium.cif
_cod_data_source_block           dimethylberyllium
_cod_depositor_comments
;
 Added the _citation_author_ordinal data item to the CITATION_AUTHOR loop
 and updated the _citation_author_name data item value.

 Antanas Vaitkus,
 2021-05-03
;
_cod_database_code               5900008
The crystal structure of ethylene
Bunn, C. W.; Transactions of the Faraday Society 40 (1944) 23–25; doi:10.1039/tf9444000023

data_5900009
_publ_section_title
;
 The crystal structure of ethylene
;
_journal_coden_ASTM              TFSOA4
_journal_name_full
;
 Transactions of the Faraday Society
;
_journal_page_first              23
_journal_page_last               25
_journal_paper_doi               10.1039/tf9444000023
_journal_volume                  40
_journal_year                    1944
_chemical_formula_sum            'C2 H4'
_chemical_name_systematic        Ethylene
_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.87
_cell_length_b                   6.46
_cell_length_c                   4.14
_diffrn_ambient_temperature      98
_cod_data_source_file            010_ethylene.cif
_cod_data_source_block           ethylene
_cod_depositor_comments
;
 Updating space group information and correcting the value of the
 _cell_length_c data item by changing it from '4.15' to '4.14' after
 consulting the original publication.

 Antanas Vaitkus,
 2018-07-15
;
_cod_database_code               5900009
; Jurn. fiz. khimii 27 (1953) 1330–; doi:

data_5900010
_journal_name_full               'Jurn. fiz. khimii'
_journal_page_first              1330
_journal_volume                  27
_journal_year                    1953
_chemical_formula_sum            'C2 I4'
_chemical_name_systematic        Tetraiodoethene
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 109
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.10
_cell_length_b                   4.45
_cell_length_c                   13.00
_cod_data_source_file            011_tetraiodoethene.cif
_cod_data_source_block           tetraiodoethene
_cod_depositor_comments
;
 Added the _citation_author_ordinal data item to the CITATION_AUTHOR loop
 and updated the _citation_author_name data item value.

 Antanas Vaitkus,
 2021-05-03
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               5900010
; Strukturbericht 3 () 666–; doi:

data_5900011
_journal_name_full               Strukturbericht
_journal_page_first              666
_journal_volume                  3
_chemical_formula_sum            'C2 H2 I2'
_chemical_name_systematic        'Diiodine acetylene'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.33
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.58
_cell_length_b                   13.31
_cell_length_c                   4.58
_cod_data_source_file            012_diiodine_acetylene.cif
_cod_data_source_block           diiodine_acetylene
_cod_depositor_comments
;
 Added the _citation_author_ordinal data item to the CITATION_AUTHOR loop
 and updated the _citation_author_name data item value.

 Antanas Vaitkus,
 2021-05-03
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               5900011
; Strukturbericht 3 () 665–; doi:

data_5900012
_journal_name_full               Strukturbericht
_journal_page_first              665
_journal_volume                  3
_chemical_formula_sum            'C2 H4 I2'
_chemical_name_systematic        'Diiodine ethylene'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.08
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.768
_cell_length_b                   12.897
_cell_length_c                   4.784
_cod_data_source_file            013_diiodine_ethylene.cif
_cod_data_source_block           diiodine_ethylene
_cod_depositor_comments
;
 Added the _citation_author_ordinal data item to the CITATION_AUTHOR loop
 and updated the _citation_author_name data item value.

 Antanas Vaitkus,
 2021-05-03
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               5900012
; Rec. trav. chim. 61 (1942) 253–; doi:10.1002/recl.19420610403

data_5900013
_journal_name_full               'Rec. trav. chim.'
_journal_page_first              253
_journal_paper_doi               10.1002/recl.19420610403
_journal_volume                  61
_journal_year                    1942
_chemical_formula_sum            'C2 Br6'
_chemical_name_systematic        Hexabromoethane
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.00
_cell_length_b                   10.64
_cell_length_c                   6.69
_cod_data_source_file            014_hexabromoethane.cif
_cod_data_source_block           hexabromoethane
_cod_depositor_comments
;
Kitajgorodskij [1] does not give atom coordinates.

 Added the _citation_author_ordinal data item to the CITATION_AUTHOR loop
 and updated the _citation_author_name data item value.

 Antanas Vaitkus,
 2021-05-03
;
_cod_database_code               5900013