LMucko/crystallography-open-database huggingface dataset:
Crystal and molecular structures of 2-[1-(2-aminoethyl)-2-imidazolidinylidene]-2-nitroacetonitrile (C~7~H~11~N~5~O~2~) and 2,6-diamino-5-hydroxy-3-nitro-4<i>H</i>-pyrazolo[1,5-<i>a</i>]pyrimidin-7-one monohydrate (C~6~H~6~N~6~O~4~·H~2~O) from X-ray, synchrotron and neutron powder diffraction data
Chernyshev, V. V.; Fitch, A. N.; Sonneveld, E. J.; Kurbakov, A. I.; Makarov, V. A.; Tafeenko, V. A.; Acta Crystallographica Section B 55 (1999) 554–562; doi:10.1107/S010876819900213X

data_6000554
_publ_section_title
;
 Crystal and molecular structures of
 2-[1-(2-aminoethyl)-2-imidazolidinylidene]-2-nitroacetonitrile
 (C~7~H~11~N~5~O~2~) and
 2,6-diamino-5-hydroxy-3-nitro-4<i>H</i>-pyrazolo[1,5-<i>a</i>]pyrimidin-7-one
 monohydrate (C~6~H~6~N~6~O~4~&#x00B7;H~2~O) from X-ray, synchrotron and
 neutron powder diffraction data
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              554
_journal_page_last               562
_journal_paper_doi               10.1107/S010876819900213X
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C7 H11 N5 O2'
_space_group_name_H-M_alt        'P 1 21/n 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 111.937
_cell_angle_gamma                90.000
_cell_length_a                   7.4889
_cell_length_b                   17.2730
_cell_length_c                   7.4073
_cell_volume                     888.80
_cod_duplicate_entry             2002917
_cod_database_code               6000554
Crystal and molecular structures of 2-[1-(2-aminoethyl)-2-imidazolidinylidene]-2-nitroacetonitrile (C~7~H~11~N~5~O~2~) and 2,6-diamino-5-hydroxy-3-nitro-4<i>H</i>-pyrazolo[1,5-<i>a</i>]pyrimidin-7-one monohydrate (C~6~H~6~N~6~O~4~·H~2~O) from X-ray, synchrotron and neutron powder diffraction data
Chernyshev, V. V.; Fitch, A. N.; Sonneveld, E. J.; Kurbakov, A. I.; Makarov, V. A.; Tafeenko, V. A.; Acta Crystallographica Section B 55 (1999) 554–562; doi:10.1107/S010876819900213X

data_6000555
_publ_section_title
;
 Crystal and molecular structures of
 2-[1-(2-aminoethyl)-2-imidazolidinylidene]-2-nitroacetonitrile
 (C~7~H~11~N~5~O~2~) and
 2,6-diamino-5-hydroxy-3-nitro-4<i>H</i>-pyrazolo[1,5-<i>a</i>]pyrimidin-7-one
 monohydrate (C~6~H~6~N~6~O~4~&#x00B7;H~2~O) from X-ray, synchrotron and
 neutron powder diffraction data
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              554
_journal_page_last               562
_journal_paper_doi               10.1107/S010876819900213X
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C6 H8 N6 O5'
_space_group_name_H-M_alt        'P 1 21/n 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 98.670
_cell_angle_gamma                90.000
_cell_length_a                   17.5760
_cell_length_b                   10.9000
_cell_length_c                   4.6738
_cell_volume                     885.17
_cod_duplicate_entry             2002918
_cod_database_code               6000555
Crystal and molecular structures of norbornene
Brunelli, M.; Fitch, A. N.; Jouanneaux, A.; Mora, A. J.; Zeitschrift für Kristallographie 216 (2001) 51–55; doi:10.1524/zkri.216.1.51.18996

data_6000556
_publ_section_title
;
 Crystal and molecular structures of norbornene
;
_journal_coden_ASTM              ZEKRDZ
_journal_issue                   1
_journal_name_full               'Zeitschrift f\"ur Kristallographie'
_journal_page_first              51
_journal_page_last               55
_journal_paper_doi               10.1524/zkri.216.1.51.18996
_journal_volume                  216
_journal_year                    2001
_chemical_formula_sum            'C7 H10'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 97.240
_cell_angle_gamma                90.000
_cell_length_a                   7.6063
_cell_length_b                   8.6220
_cell_length_c                   8.7490
_cell_volume                     569.20
_cod_database_code               6000556
The crystal-structure of CBrF3 by high-resolution powder neutron-diffraction
Jouanneaux, A.; Fitch, A. N.; Cockcroft, J. K.; Molecular Physics 77 (1992) 45–50; doi:10.1080/00268979200102301

data_6000557
_publ_section_title
;
 The crystal-structure of CBrF3 by high-resolution powder
 neutron-diffraction
;
_journal_name_full               'Molecular Physics'
_journal_page_first              45
_journal_page_last               50
_journal_paper_doi               10.1080/00268979200102301
_journal_volume                  77
_journal_year                    1992
_chemical_formula_sum            'C Br F3'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 111.722
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   8.1460
_cell_length_b                   5.8533
_cell_length_c                   7.9616
_cell_volume                     352.66
_diffrn_ambient_temperature      1.5
_cod_depositor_comments
;
 Adding the atomic coordinates, isotropic atomic displacement parameter values
 and space group information after consulting the original publication.

 Antanas Vaitkus,
 2018-06-17
;
_cod_database_code               6000557
Silver trifluoride - preparation, crystal-structure, some properties, and comparison with AuF3
Zemva, B.; Lutar, K.; Jesih, A.; Casteel, W. J.; Wilkinson, A. P.; Cox, D. E.; Vondreele, R. B.; Borrmann, H.; Bartlett, N.; Journal of The American Chemical Society 113 (1991) 4192–4198; doi:10.1021/ja00011a021

data_6000558
_publ_section_title
;
 Silver trifluoride - preparation, crystal-structure, some properties, and
 comparison with AuF3
;
_journal_name_full               'Journal of The American Chemical Society'
_journal_page_first              4192
_journal_page_last               4198
_journal_paper_doi               10.1021/ja00011a021
_journal_volume                  113
_journal_year                    1991
_chemical_formula_sum            'Ag F3'
_space_group_name_H-M_alt        'P 61 2 2'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   5.0782
_cell_length_b                   5.0782
_cell_length_c                   15.4524
_cell_volume                     345.10
_cod_database_code               6000558
Silver trifluoride - preparation, crystal-structure, some properties, and comparison with AuF3
Zemva, B.; Lutar, K.; Jesih, A.; Casteel, W. J.; Wilkinson, A. P.; Cox, D. E.; Vondreele, R. B.; Borrmann, H.; Bartlett, N.; Journal of The American Chemical Society 113 (1991) 4192–4198; doi:10.1021/ja00011a021

data_6000559
_publ_section_title
;
 Silver trifluoride - preparation, crystal-structure, some properties, and
 comparison with AuF3
;
_journal_name_full               'Journal of The American Chemical Society'
_journal_page_first              4192
_journal_page_last               4198
_journal_paper_doi               10.1021/ja00011a021
_journal_volume                  113
_journal_year                    1991
_chemical_formula_sum            'Au F3'
_space_group_name_H-M_alt        'P 61 2 2'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   5.1508
_cell_length_b                   5.1508
_cell_length_c                   16.2637
_cell_volume                     373.68
_cod_database_code               6000559
Valence contrast between iron sites in alpha-Fe2PO5 - a comparative-study by magnetic neutron and resonant X-ray-powder diffraction
Warner, J. K.; Cheetham, A. K.; Cox, D. E.; Vondreele, R. B.; Journal of The American Chemical Society 114 (1992) 6074–6080; doi:10.1021/ja00041a027

data_6000560
_publ_section_title
;
 Valence contrast between iron sites in alpha-Fe2PO5 - a comparative-study
 by magnetic neutron and resonant X-ray-powder diffraction
;
_journal_name_full               'Journal of The American Chemical Society'
_journal_page_first              6074
_journal_page_last               6080
_journal_paper_doi               10.1021/ja00041a027
_journal_volume                  114
_journal_year                    1992
_chemical_formula_sum            'Fe2 O5 P'
_space_group_name_H-M_alt        'P n m a'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   7.3639
_cell_length_b                   6.4320
_cell_length_c                   7.4550
_cell_volume                     353.10
_cod_database_code               6000560
Flexibility of the rho framework - a comparison of the Rb-exchanged zeolite and the novel composition RB24BE24AS24O96.3.2 D2O
Parise, J. B.; Corbin, D. R.; Gier, T. E.; Harlow, R. L.; Abrams, L.; Vondreele, R. B.; Zeolites 12 (1992) 360–368; doi:10.1016/0144-2449(92)90031-J

data_6000561
_publ_section_title
;
 Flexibility of the rho framework - a comparison of the Rb-exchanged
 zeolite and the novel composition RB24BE24AS24O96.3.2 D2O
;
_journal_name_full               Zeolites
_journal_page_first              360
_journal_page_last               368
_journal_paper_doi               10.1016/0144-2449(92)90031-J
_journal_volume                  12
_journal_year                    1992
_chemical_formula_sum            'As24 Be24 D4 O98.3 Rb24'
_space_group_name_H-M_alt        'I 2 3'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   14.0010
_cell_length_b                   14.0010
_cell_length_c                   14.0010
_cell_volume                     2744.59
_cod_database_code               6000561
Flexibility of the rho framework - a comparison of the Rb-exchanged zeolite and the novel composition RB24BE24AS24O96.3.2 D2O
Parise, J. B.; Corbin, D. R.; Gier, T. E.; Harlow, R. L.; Abrams, L.; Vondreele, R. B.; Zeolites 12 (1992) 360–368; doi:10.1016/0144-2449(92)90031-J

data_6000562
_publ_section_title
;
 Flexibility of the rho framework - a comparison of the Rb-exchanged
 zeolite and the novel composition RB24BE24AS24O96.3.2 D2O
;
_journal_name_full               Zeolites
_journal_page_first              360
_journal_page_last               368
_journal_paper_doi               10.1016/0144-2449(92)90031-J
_journal_volume                  12
_journal_year                    1992
_chemical_formula_sum            'Al10 O96 Rb10 Si38'
_space_group_name_H-M_alt        'I -4 3 m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   14.3740
_cell_length_b                   14.3740
_cell_length_c                   14.3740
_cell_volume                     2969.84
_cod_database_code               6000562
Structures in the oxygen-deficient fluorite-related R(n)O(2n-2) homologous series: Pr12O22
Zhang, J.; von Dreele, R. B.; Eyring, L.; Journal of Solid State Chemistry 122 (1996) 53–58; doi:10.1006/jssc.1996.0081

data_6000563
_publ_section_title
;
 Structures in the oxygen-deficient fluorite-related R(n)O(2n-2)
 homologous series: Pr12O22
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              53
_journal_page_last               58
_journal_paper_doi               10.1006/jssc.1996.0081
_journal_volume                  122
_journal_year                    1996
_chemical_formula_sum            'O22 Pr12'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 99.974
_cell_angle_gamma                90.000
_cell_length_a                   6.6850
_cell_length_b                   11.6004
_cell_length_c                   12.8271
_cell_volume                     979.69
_cod_database_code               6000563
Structures in the oxygen-deficient fluorite-related R(N)O(2N-2) homologous series - PR10O18
Zhang, J.; Vondreele, R. B.; Eyring, L.; Journal of Solid State Chemistry 118 (1995) 141–147; doi:10.1006/jssc.1995.1322

data_6000564
_publ_section_title
;
 Structures in the oxygen-deficient fluorite-related R(N)O(2N-2)
 homologous series - PR10O18
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              141
_journal_page_last               147
_journal_paper_doi               10.1006/jssc.1995.1322
_journal_volume                  118
_journal_year                    1995
_chemical_formula_sum            'O18 Pr10'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 100.213
_cell_angle_gamma                90.000
_cell_length_a                   6.7304
_cell_length_b                   19.3900
_cell_length_c                   12.7940
_cell_volume                     1643.19
_cod_database_code               6000564
Structures in the oxygen-deficient fluorite-related R(N)O(2N-2) homologous series - PR9O16
Zhang, J.; Vondreele, R. B.; Eyring, L.; Journal of Solid State Chemistry 118 (1995) 133–140; doi:10.1006/jssc.1995.1321

data_6000565
_publ_section_title
;
 Structures in the oxygen-deficient fluorite-related R(N)O(2N-2)
 homologous series - PR9O16
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              133
_journal_page_last               140
_journal_paper_doi               10.1006/jssc.1995.1321
_journal_volume                  118
_journal_year                    1995
_chemical_formula_sum            'O16 Pr9'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                97.424
_cell_angle_beta                 99.973
_cell_angle_gamma                75.301
_cell_length_a                   6.7396
_cell_length_b                   8.7110
_cell_length_c                   6.6726
_cell_volume                     371.70
_cod_database_code               6000565
Crystal-structure and profile fitting of Mg(OD)2 by time-of-flight neutron-diffraction
Partin, D. E.; Okeeffe, M.; Vondreele, R. B.; Journal of Applied Crystallography 27 (1994) 581–584; doi:10.1107/S0021889893008672

data_6000566
_publ_section_title
;
 Crystal-structure and profile fitting of Mg(OD)2 by time-of-flight
 neutron-diffraction
;
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              581
_journal_page_last               584
_journal_paper_doi               10.1107/S0021889893008672
_journal_volume                  27
_journal_year                    1994
_chemical_formula_sum            'D2 Mg O2'
_space_group_name_H-M_alt        'P -3 m 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   3.1455
_cell_length_b                   3.1455
_cell_length_c                   4.7646
_cell_volume                     40.83
_cod_database_code               6000566
The structure of high pressure Ca(OD)(2) ii from powder neutron diffraction: Relationship to the ZrO2 and EuI2 structures
Leinenweber, K.; Partin, D. E.; Schuelke, U.; Okeeffe, M.; von Dreele, R. B.; Journal of Solid State Chemistry 132 (1997) 267–273; doi:10.1006/jssc.1997.7439

data_6000567
_publ_section_title
;
 The structure of high pressure Ca(OD)(2) ii from powder neutron
 diffraction: Relationship to the ZrO2 and EuI2 structures
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              267
_journal_page_last               273
_journal_paper_doi               10.1006/jssc.1997.7439
_journal_volume                  132
_journal_year                    1997
_chemical_formula_sum            'Ca D2 O2'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 103.581
_cell_angle_gamma                90.000
_cell_length_a                   5.3979
_cell_length_b                   6.0931
_cell_length_c                   5.9852
_cell_volume                     191.35
_cod_database_code               6000567
Structure of solid cyanamide at 13-K
Torrie, B. H.; Vondreele, R.; Larson, A. C.; Molecular Physics 76 (1992) 405–410; doi:10.1080/00268979200101421

data_6000568
_publ_section_title
;
 Structure of solid cyanamide at 13-K
;
_journal_name_full               'Molecular Physics'
_journal_page_first              405
_journal_page_last               410
_journal_paper_doi               10.1080/00268979200101421
_journal_volume                  76
_journal_year                    1992
_chemical_formula_sum            'C D2 N2'
_space_group_name_H-M_alt        'P b c a'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   6.5590
_cell_length_b                   9.1690
_cell_length_c                   6.7750
_cell_volume                     407.44
_diffrn_ambient_temperature      13
_cod_database_code               6000568
The two solid phases of chlorodifluoromethane
Binbrek, O. S.; Torrie, B. H.; von Dreele, R.; Powell, B. M.; Molecular Physics 90 (1997) 49–54; doi:10.1080/002689797172859

data_6000569
_publ_section_title
;
 The two solid phases of chlorodifluoromethane
;
_journal_name_full               'Molecular Physics'
_journal_page_first              49
_journal_page_last               54
_journal_paper_doi               10.1080/002689797172859
_journal_volume                  90
_journal_year                    1997
_chemical_formula_sum            'C H Cl F2'
_space_group_name_H-M_alt        'P 42/n'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   10.3711
_cell_length_b                   10.3711
_cell_length_c                   5.5915
_cell_volume                     601.42
_diffrn_ambient_temperature      70
_cod_database_code               6000569
The two solid phases of chlorodifluoromethane
Binbrek, O. S.; Torrie, B. H.; von Dreele, R.; Powell, B. M.; Molecular Physics 90 (1997) 49–54; doi:10.1080/002689797172859

data_6000570
_publ_section_title
;
 The two solid phases of chlorodifluoromethane
;
_journal_name_full               'Molecular Physics'
_journal_page_first              49
_journal_page_last               54
_journal_paper_doi               10.1080/002689797172859
_journal_volume                  90
_journal_year                    1997
_chemical_formula_sum            'C H Cl F2'
_space_group_name_H-M_alt        P112/n
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.319
_cell_length_a                   10.1106
_cell_length_b                   10.4830
_cell_length_c                   5.5868
_cell_volume                     592.13
_diffrn_ambient_temperature      10
_cod_database_code               6000570
High-resolution neutron powder diffraction studies of the structure of CsDSO4
Belushkin, A. V.; David, W. I. F.; Ibberson, R. M.; Shuvalov, L. A.; Acta Crystallographica B 47 (1991) 161–166; doi:10.1107/S010876819001076X

data_6000571
_publ_section_title
;
 High-resolution neutron powder diffraction studies of the structure of
 CsDSO4
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica B'
_journal_page_first              161
_journal_page_last               166
_journal_paper_doi               10.1107/S010876819001076X
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'Cs D O4 S'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 110.872
_cell_angle_gamma                90.000
_cell_length_a                   7.7801
_cell_length_b                   8.1392
_cell_length_c                   7.7219
_cell_volume                     456.89
_diffrn_ambient_temperature      300
_cod_database_code               6000571
High-resolution neutron powder diffraction studies of the structure of CsDSO4
Belushkin, A. V.; David, W. I. F.; Ibberson, R. M.; Shuvalov, L. A.; Acta Crystallographica B 47 (1991) 161–166; doi:10.1107/S010876819001076X

data_6000572
_publ_section_title
;
 High-resolution neutron powder diffraction studies of the structure of
 CsDSO4
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica B'
_journal_page_first              161
_journal_page_last               166
_journal_paper_doi               10.1107/S010876819001076X
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'Cs D O4 S'
_space_group_name_H-M_alt        'I 41/a m d'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   5.7415
_cell_length_b                   5.7415
_cell_length_c                   14.3151
_cell_volume                     471.89
_diffrn_ambient_temperature      448
_cod_duplicate_entry             2107221
_cod_database_code               6000572
A reinvestigation of the structure of tetrahydrofuran by high-resolution neutron powder diffraction
David, W. I. F.; Ibberson, R. M.; Acta Crystallographica C 48 (1992) 301–303; doi:10.1107/S0108270191008582

data_6000573
_publ_section_title
;
 A reinvestigation of the structure of tetrahydrofuran by high-resolution
 neutron powder diffraction
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              301
_journal_page_last               303
_journal_paper_doi               10.1107/S0108270191008582
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C4 H8 O'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 107.549
_cell_angle_gamma                90.000
_cell_length_a                   6.1464
_cell_length_b                   8.8767
_cell_length_c                   7.7154
_cell_volume                     401.36
_diffrn_ambient_temperature      5
_cod_database_code               6000573
A reinvestigation of the structure of tetrahydrofuran by high-resolution neutron powder diffraction
David, W. I. F.; Ibberson, R. M.; Acta Crystallographica C 48 (1992) 301–303; doi:10.1107/S0108270191008582

data_6000574
_publ_section_title
;
 A reinvestigation of the structure of tetrahydrofuran by high-resolution
 neutron powder diffraction
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              301
_journal_page_last               303
_journal_paper_doi               10.1107/S0108270191008582
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C4 H8 O'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 107.022
_cell_angle_gamma                90.000
_cell_length_a                   6.1905
_cell_length_b                   8.9308
_cell_length_c                   7.8152
_cell_volume                     413.14
_diffrn_ambient_temperature      120
_cod_database_code               6000574