LMucko/crystallography-open-database huggingface dataset:
The crystal structure of s-bisnitroaminoethane (ethylene dinitroamine)
Llewellyn, F. J.; Whitmore, F. E.; Journal of the Chemical Society  (1948) 1316–1323; doi:10.1039/JR9480001316

data_5900014
_publ_section_title
;
 The crystal structure of s-bisnitroaminoethane (ethylene dinitroamine)
;
_journal_name_full               'Journal of the Chemical Society'
_journal_page_first              1316
_journal_page_last               1323
_journal_paper_doi               10.1039/JR9480001316
_journal_year                    1948
_chemical_formula_sum            'C2 H6 N4 O4'
_chemical_name_systematic        N,N'-Dinitroethanediamine
_symmetry_Int_Tables_number      61
_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            4
_cell_length_a                   10.67
_cell_length_b                   8.67
_cell_length_c                   6.16
_cod_data_source_file            015_dinitroethanediamine.cif
_cod_data_source_block           dinitroethanediamine
_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               5900014
; J. Am. Chem. Soc. 62 (1940) 2008–; doi:10.1021/ja01865a029

data_5900015
_journal_name_full               'J. Am. Chem. Soc.'
_journal_page_first              2008
_journal_paper_doi               10.1021/ja01865a029
_journal_volume                  62
_journal_year                    1940
_chemical_formula_sum            'C2 H5 N O'
_chemical_name_systematic        Acetamide
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   11.44
_cell_length_b                   11.44
_cell_length_c                   13.49
_cod_data_source_file            016_acetamide.cif
_cod_data_source_block           acetamide
_cod_database_code               5900015
; J. Am. Chem. Soc. 62 (1940) 1258–; doi:10.1021/ja01862a079

data_5900016
_journal_name_full               'J. Am. Chem. Soc.'
_journal_page_first              1258
_journal_paper_doi               10.1021/ja01862a079
_journal_volume                  62
_journal_year                    1940
_chemical_formula_sum            'C2 H4 N4'
_chemical_name_systematic        Dicyandiamide
_space_group_crystal_system      monoclinic
_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
_cell_angle_beta                 115.33
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.00
_cell_length_b                   4.44
_cell_length_c                   13.12
_cod_data_source_file            017_dicyandiamide.cif
_cod_data_source_block           dicyandiamide
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               5900016
The Crystal Structure of the Trimethylstibine Dihalides (CH~3~)~3~SbX~2~
Wells, A. F.; Zeitschrift für Kristallographie - Crystalline Materials 99 (1938) 367–367; doi:10.1524/zkri.1938.99.1.367

data_5900017
_publ_section_title
;
 The Crystal Structure of the Trimethylstibine Dihalides (CH~3~)~3~SbX~2~
;
_journal_issue                   1-6
_journal_name_full
;
 Zeitschrift f\"ur Kristallographie - Crystalline Materials
;
_journal_page_first              367
_journal_page_last               367
_journal_paper_doi               10.1524/zkri.1938.99.1.367
_journal_volume                  99
_journal_year                    1938
_chemical_formula_sum            'C3 H6 Cl2 Sb'
_chemical_name_systematic        'Antimony dichloropropane'
_symmetry_Int_Tables_number      190
_symmetry_space_group_name_H-M   'P -6 2 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   7.27
_cell_length_b                   7.27
_cell_length_c                   8.44
_cod_data_source_file            018_antimony_dichloropropane.cif
_cod_data_source_block           antimony_dichloropropane
_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               5900017
The Crystal Structure of the Trimethylstibine Dihalides (CH~3~)~3~SbX~2~
Wells, A. F.; Zeitschrift für Kristallographie - Crystalline Materials 99 (1938) 367–367; doi:10.1524/zkri.1938.99.1.367

data_5900018
_publ_section_title
;
 The Crystal Structure of the Trimethylstibine Dihalides (CH~3~)~3~SbX~2~
;
_journal_issue                   1-6
_journal_name_full
;
 Zeitschrift f\"ur Kristallographie - Crystalline Materials
;
_journal_page_first              367
_journal_page_last               367
_journal_paper_doi               10.1524/zkri.1938.99.1.367
_journal_volume                  99
_journal_year                    1938
_chemical_formula_sum            'C3 H6 Br2 Sb'
_chemical_name_systematic        'Antimony dibromopropane'
_symmetry_Int_Tables_number      190
_symmetry_space_group_name_H-M   'P -6 2 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   7.38
_cell_length_b                   7.38
_cell_length_c                   8.90
_cod_data_source_file            019_antimony_dibromopropane.cif
_cod_data_source_block           antimony_dibromopropane
_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               5900018
The Crystal Structure of the Trimethylstibine Dihalides (CH~3~)~3~SbX~2~
Wells, A. F.; Zeitschrift für Kristallographie - Crystalline Materials 99 (1938) 367–367; doi:10.1524/zkri.1938.99.1.367

data_5900019
_publ_section_title
;
 The Crystal Structure of the Trimethylstibine Dihalides (CH~3~)~3~SbX~2~
;
_journal_issue                   1-6
_journal_name_full
;
 Zeitschrift f\"ur Kristallographie - Crystalline Materials
;
_journal_page_first              367
_journal_page_last               367
_journal_paper_doi               10.1524/zkri.1938.99.1.367
_journal_volume                  99
_journal_year                    1938
_chemical_formula_sum            'C3 H6 I2 Sb'
_chemical_name_systematic        'Antimony diiodopropane'
_symmetry_Int_Tables_number      190
_symmetry_space_group_name_H-M   'P -6 2 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   7.53
_cell_length_b                   7.53
_cell_length_c                   9.59
_cod_data_source_file            020_antimony_diiodopropane.cif
_cod_data_source_block           antimony_diiodopropane
_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               5900019
; J. Am. Chem. Soc. 72 (1950) 2701–; doi:10.1021/ja01162a098

data_5900020
_journal_name_full               'J. Am. Chem. Soc.'
_journal_page_first              2701
_journal_paper_doi               10.1021/ja01162a098
_journal_volume                  72
_journal_year                    1950
_chemical_formula_sum            'C4 H8 I2 S3'
_chemical_name_systematic        '2,2- Diiodide diethylene trisulfide'
_symmetry_Int_Tables_number      92
_symmetry_space_group_name_H-M   'P 41 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.01
_cell_length_b                   6.01
_cell_length_c                   29.4
_cod_data_source_file            021_diiodide_diethylene_trisulfide.cif
_cod_data_source_block           diiodide_diethylene_trisulfide
_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               5900020
; Strukturbericht 2 () 803–; doi:

data_5900021
_journal_name_full               Strukturbericht
_journal_page_first              803
_journal_volume                  2
_chemical_formula_sum            'C4 H12 O4 Si'
_chemical_name_systematic        'Tetramethyl silicate'
_symmetry_Int_Tables_number      195
_symmetry_space_group_name_H-M   'P 2 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.85
_cell_length_b                   9.85
_cell_length_c                   9.85
_cod_data_source_file            022_tetramethyl_silicate.cif
_cod_data_source_block           tetramethyl_silicate
_cod_database_code               5900021
The crystalline structure of the sugars. Part IV. Pentaerythritol and the hydroxyl bond
Llewellyn, F. J.; Cox, E. G.; Goodwin, T. H.; Journal of the Chemical Society  (1937) 883–894; doi:10.1039/JR9370000883

data_5900022
_publ_section_title
;
 The crystalline structure of the sugars. Part IV. Pentaerythritol
 and the hydroxyl bond
;
_journal_name_full               'Journal of the Chemical Society'
_journal_page_first              883
_journal_page_last               894
_journal_paper_doi               10.1039/JR9370000883
_journal_year                    1937
_chemical_formula_sum            'C5 H12 O4'
_chemical_name_systematic        Pentaerythritol
_symmetry_Int_Tables_number      82
_symmetry_space_group_name_H-M   'I -4'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.10(2)
_cell_length_b                   6.10(2)
_cell_length_c                   8.73(2)
_cod_data_source_file            023_tetramethoxymethane.cif
_cod_data_source_block           tetramethoxymethane
_cod_database_code               5900022
The crystal structure of pentaerythritol tetranitrate
Booth, A. D.; Llewellyn, F. J.; Journal of the Chemical Society  (1947) 837–846; doi:10.1039/JR9470000837

data_5900023
_publ_section_title
;
 The crystal structure of pentaerythritol tetranitrate
;
_journal_name_full               'Journal of the Chemical Society'
_journal_page_first              837
_journal_page_last               846
_journal_paper_doi               10.1039/JR9470000837
_journal_year                    1947
_chemical_formula_sum            'C5 H8 N4 O12'
_chemical_name_systematic        1,3-Dinitrato-2,2-bis(nitratomethyl)propane
_symmetry_Int_Tables_number      114
_symmetry_space_group_name_H-M   'P -4 21 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.38
_cell_length_b                   9.38
_cell_length_c                   6.70
_cod_data_source_file            024_dinitrato_bispropane.cif
_cod_data_source_block           dinitrato_bispropane
_cod_original_formula_sum        'C5 H8 O12 N4'
_cod_database_code               5900023
; Proc. Roy. Soc. 164 (1938) 369–; doi:10.1098/rspa.1938.0023

data_5900024
_journal_name_full               'Proc. Roy. Soc.'
_journal_page_first              369
_journal_paper_doi               10.1098/rspa.1938.0023
_journal_volume                  164
_journal_year                    1938
_chemical_formula_sum            'C13 H20 O8'
_chemical_name_systematic        'Pentaerythritole tetraacetate'
_symmetry_Int_Tables_number      86
_symmetry_space_group_name_H-M   'P 42/n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.00
_cell_length_b                   12.00
_cell_length_c                   5.51
_cod_data_source_file            025_pentaerythritole_tetraacetate.cif
_cod_data_source_block           pentaerythritole_tetraacetate
_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               5900024
; J. Am. Chem. Soc. 68 (1946) 1970–; doi:10.1021/ja01214a029

data_5900025
_journal_name_full               'J. Am. Chem. Soc.'
_journal_page_first              1970
_journal_paper_doi               10.1021/ja01214a029
_journal_volume                  68
_journal_year                    1946
_chemical_formula_sum            'C H6 Cl N'
_chemical_name_systematic        'Methylamine hydrogen chloride'
_symmetry_Int_Tables_number      128
_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            2
_cell_length_a                   6.04
_cell_length_b                   6.04
_cell_length_c                   5.05
_cod_data_source_file            026_methylamine_hydrogen_chloride.cif
_cod_data_source_block           methylamine_hydrogen_chloride
_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        'C H6 N Cl'
_cod_database_code               5900025
The low-temperature modification of n-propyl-ammonium chloride
King, M. V.; Lipscomb, W. N.; Acta Crystallographica 3 (1950) 227–230; doi:10.1107/S0365110X50000562

data_5900026
_publ_section_title
;
 The low-temperature modification of n-propyl-ammonium chloride
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica'
_journal_page_first              227
_journal_page_last               230
_journal_paper_doi               10.1107/S0365110X50000562
_journal_volume                  3
_journal_year                    1950
_chemical_formula_sum            'C3 H10 Cl N'
_chemical_name_systematic        'Trimethylamine hydrogen chloride'
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 98
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.06
_cell_length_b                   8.58
_cell_length_c                   7.34
_diffrn_ambient_temperature      143
_cod_data_source_file            027_1_trimethylamine_hydrogen_chloride.cif
_cod_data_source_block           1_trimethylamine_hydrogen_chloride
_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      'C 2/m'
_cod_original_formula_sum        'C3 H10 N Cl'
_cod_database_code               5900026
The structures of the n-propylammonium halides at room temperature
King, M. V.; Lipscomb, W. N.; Acta Crystallographica 3 (1950) 222–227; doi:10.1107/S0365110X50000550

data_5900027
_publ_section_title
;
 The structures of the n-propylammonium halides at room temperature
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica'
_journal_page_first              222
_journal_page_last               227
_journal_paper_doi               10.1107/S0365110X50000550
_journal_volume                  3
_journal_year                    1950
_chemical_formula_sum            'C3 H10 Cl N'
_chemical_name_systematic        'Trimethylamine hydrogen chloride'
_symmetry_Int_Tables_number      129
_symmetry_space_group_name_H-M   'P 4/n m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.220
_cell_length_b                   6.220
_cell_length_c                   7.377
_diffrn_ambient_temperature      293
_cod_data_source_file            027_2_trimethylamine_hydrogen_chloride.cif
_cod_data_source_block           2_trimethylamine_hydrogen_chloride
_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        'C3 H10 N Cl'
_cod_database_code               5900027
The crystal structure of hexamethylenediamine
Binnie, W. P.; Robertson, J. M.; Acta Crystallographica 3 (1950) 424–429; doi:10.1107/S0365110X50001245

data_5900028
_publ_section_title
;
 The crystal structure of hexamethylenediamine
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica'
_journal_page_first              424
_journal_page_last               429
_journal_paper_doi               10.1107/S0365110X50001245
_journal_volume                  3
_journal_year                    1950
_chemical_formula_sum            'C6 H16 N2'
_chemical_name_systematic        Propyltrimethylhydrazine
_symmetry_Int_Tables_number      61
_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            4
_cell_length_a                   6.94
_cell_length_b                   5.77
_cell_length_c                   19.22
_cod_data_source_file            028_propyltrimethylhydrazine.cif
_cod_data_source_block           propyltrimethylhydrazine
_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               5900028
The crystal structure of hexamethylenediamine dihydrochloride
Binnie, W. P.; Robertson, J. M.; Acta Crystallographica 2 (1949) 180–188; doi:10.1107/S0365110X49000473

data_5900029
_publ_section_title
;
 The crystal structure of hexamethylenediamine dihydrochloride
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica'
_journal_page_first              180
_journal_page_last               188
_journal_paper_doi               10.1107/S0365110X49000473
_journal_volume                  2
_journal_year                    1949
_chemical_formula_sum            'C6 H18 Cl2 N2'
_chemical_name_systematic        'Hexamethylendiamonium dichlorid'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.8
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.60
_cell_length_b                   14.19
_cell_length_c                   15.68
_cod_data_source_file            029_hexamethylendiamonium_dichlorid.cif
_cod_data_source_block           hexamethylendiamonium_dichlorid
_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_original_formula_sum        'C6 H18 N2 Cl2'
_cod_database_code               5900029
The crystal structure of hexamethylenediamine and its dihalides. Hexamethylenediamine dihydrobromide
Binnie, W. P.; Robertson, J. M.; Acta Crystallographica 2 (1949) 116–120; doi:10.1107/S0365110X49000266

data_5900030
_publ_section_title
;
 The crystal structure of hexamethylenediamine and its dihalides.
 Hexamethylenediamine dihydrobromide
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica'
_journal_page_first              116
_journal_page_last               120
_journal_paper_doi               10.1107/S0365110X49000266
_journal_volume                  2
_journal_year                    1949
_chemical_formula_sum            'C6 H18 Br2 N2'
_chemical_name_systematic        'Hexamethylendiamonium dihydrogen bromide'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.68
_cell_length_b                   14.53
_cell_length_c                   16.21
_exptl_crystal_F_000             552
_cod_data_source_file
;
030_hexamethylendiamonium_dihydrogen_bromide.cif
;
_cod_data_source_block
;
hexamethylendiamonium_dihydrogen_bromide
;
_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

Only coordinates y and z (one projection) are provided in the source.
The x coordinate is claimed to be not determined in the original
publication.

Saulius Gra\<zulis 2023-07-08
;
_cod_original_sg_symbol_H-M      'P 21 /c'
_cod_original_formula_sum        'C6 H18 N2 Br2'
_cod_database_code               5900030
The Structure of Polyisoprenes. I. The Crystal Structure of Geranylamine Hydrochloride
Jeffrey, G. A.; Proceedings of the Royal Society A 183 (1945) 388–404; doi:10.1098/rspa.1945.0010

data_5900031
_publ_section_title
;
 The Structure of Polyisoprenes. I. The Crystal Structure of
 Geranylamine Hydrochloride
;
_journal_issue                   995
_journal_name_full               'Proceedings of the Royal Society A'
_journal_page_first              388
_journal_page_last               404
_journal_paper_doi               10.1098/rspa.1945.0010
_journal_volume                  183
_journal_year                    1945
_chemical_formula_sum            'C10 H20 Cl N'
_chemical_name_systematic        'Dekanenitrile hydrogen chloride'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.8
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.68
_cell_length_b                   5.94
_cell_length_c                   8.98
_cod_data_source_file            031_dekanenitrile_hydrogen_chloride.cif
_cod_data_source_block           dekanenitrile_hydrogen_chloride
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C10 H20 N Cl'
_cod_database_code               5900031
; Strukturbericht 3 () 671–; doi:

data_5900032
_journal_name_full               Strukturbericht
_journal_page_first              671
_journal_volume                  3
_chemical_formula_sum            'C2 H2 O4'
_chemical_name_systematic        'Ethanedioic acid of form alpha'
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_H-M   'P c a b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.546
_cell_length_b                   7.847
_cell_length_c                   6.086
_cod_data_source_file            032_ethanedioic_acid_alpha.cif
_cod_data_source_block           ethanedioic_acid_alpha
_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               5900032