LMucko/crystallography-open-database huggingface dataset:
Paroxetine hydrochloride hemihydrate
Ibers, James A.; Acta Crystallographica Section C 55 (1999) 432–434; doi:10.1107/S0108270198013444

data_5000135
_publ_section_title
;
 Paroxetine hydrochloride hemihydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              432
_journal_page_last               434
_journal_paper_doi               10.1107/S0108270198013444
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C19 H22 Cl F N O3.5'
_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                 106.638(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8953(17)
_cell_length_b                   10.0927(11)
_cell_length_c                   14.413(2)
_cod_duplicate_entry             2008255
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C19 H22 Cl1 F1 N1 O3.5'
_cod_database_code               5000135
A nuclear quadrupole resonance and X-ray study of the crystal structure of pentachlorophenol
Sakurai, T.; Acta Crystallographica 15 (1962) 1164–1173; doi:10.1107/S0365110X62003047

data_5000136
_publ_section_title
;
 A nuclear quadrupole resonance and X-ray study of the crystal
 structure of pentachlorophenol
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica'
_journal_page_first              1164
_journal_page_last               1173
_journal_paper_doi               10.1107/S0365110X62003047
_journal_volume                  15
_journal_year                    1962
_chemical_formula_sum            'C6 H Cl5 O'
_chemical_name_common            pentachlorophenol
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.63
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.11
_cell_length_b                   4.93
_cell_length_c                   12.09
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C6 H1 Cl5 O1'
_cod_database_code               5000136
Crystal structures of the Teonanácatl hallucinogens. Part I. Psilocybin C~12~H~17~N~2~O~4~P
Weber, Hans Peter; Petcher, Trevor J.; Journal of the Chemical Society, Perkin Transactions 2  (1974) 942–946; doi:10.1039/P29740000942

data_5000137
_publ_section_title
;
 Crystal structures of the Teonan\'acatl hallucinogens.
 Part I. Psilocybin C~12~H~17~N~2~O~4~P
;
_journal_issue                   8
_journal_name_full
;
 Journal of the Chemical Society, Perkin Transactions 2
;
_journal_page_first              942
_journal_page_last               946
_journal_paper_doi               10.1039/P29740000942
_journal_year                    1974
_chemical_formula_sum            'C13 H21 N2 O5 P'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.37(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.64(1)
_cell_length_b                   29.11(2)
_cell_length_c                   8.847(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C13 H21 N2 O5 P1'
_cod_database_code               5000137
Polymorphs of Tamoxifen Citrate: Detailed Structural Characterization of the Stable Form
Goldberg, Israel; Becker, Yigal; Journal of Pharmaceutical Sciences 76 (1987) 259–264; doi:10.1002/jps.2600760317

data_5000138
_publ_section_title
;
 Polymorphs of Tamoxifen Citrate: Detailed Structural Characterization
 of the Stable Form
;
_journal_issue                   3
_journal_name_full               'Journal of Pharmaceutical Sciences'
_journal_page_first              259
_journal_page_last               264
_journal_paper_doi               10.1002/jps.2600760317
_journal_volume                  76
_journal_year                    1987
_chemical_formula_sum            'C32 H37 N O8'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.28(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.998(4)
_cell_length_b                   21.964(3)
_cell_length_c                   8.624(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C32 H37 N1 O8'
_cod_database_code               5000138
Chemical-structural properties of tetracycline derivatives. 3. The integrity of the conformation of the nonionized free base
Prewo, R.; Stezowski, J. J.; Journal of the American Chemical Society 99 (1977) 1117–1121; doi:10.1021/ja00446a024

data_5000139
_publ_section_title
;
 Chemical-structural properties of tetracycline derivatives.
 3. The integrity of the conformation of the nonionized free base
;
_journal_issue                   4
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1117
_journal_page_last               1121
_journal_paper_doi               10.1021/ja00446a024
_journal_volume                  99
_journal_year                    1977
_chemical_formula_moiety         'C22 H24 N2 O9'
_chemical_formula_sum            'C22 H24 N2 O9'
_chemical_name_systematic        Oxytetracycline
_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                   8.836(1)
_cell_length_b                   12.416(1)
_cell_length_c                   18.760(2)
_cell_volume                     2058.118
_diffrn_ambient_temperature      123.15
_refine_ls_R_factor_gt           5.4
_refine_ls_wR_factor_gt          5.4
_cod_database_code               5000139
The crystal structure of picryl chloride
Willis, J. S.; Stewart, J. M.; Ammon, H. L.; Preston, H. S.; Gluyas, R. E.; Harris, P. M.; Acta Crystallographica Section B 27 (1971) 786–793; doi:10.1107/S0567740871002929

data_5000140
_publ_section_title
;
 The crystal structure of picryl chloride
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              786
_journal_page_last               793
_journal_paper_doi               10.1107/S0567740871002929
_journal_volume                  27
_journal_year                    1971
_chemical_formula_sum            'C6 H2 Cl N3 O6'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 124.15(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.020(4)
_cell_length_b                   6.795(1)
_cell_length_c                   14.964(4)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C6 H2 Cl1 N3 O6'
_cod_database_code               5000140
Solid state nuclear bromination with N-bromosuccinimide. Part 1. Experimental and theoretical studies on some substituted aniline, phenol and nitro aromatic compounds
Sarma, Jagarlapudi A. R. P.; Nagaraju, Akula; Journal of the Chemical Society, Perkin Transactions 2  (2000) 1113–1118; doi:10.1039/a905466i

data_5000141
_publ_section_title
;
 Solid state nuclear bromination with N-bromosuccinimide.
 Part 1. Experimental and theoretical studies on some substituted
 aniline, phenol and nitro aromatic compounds
;
_journal_issue                   6
_journal_name_full
;
 Journal of the Chemical Society, Perkin Transactions 2
;
_journal_page_first              1113
_journal_page_last               1118
_journal_paper_doi               10.1039/a905466i
_journal_year                    2000
_chemical_formula_sum            'C7 H6 N2 O4'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.77(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.126(2)
_cell_length_b                   15.217(4)
_cell_length_c                   12.998(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               5000141
The crystal and molecular structure of 2,4-dinitrophenol
Kagawa, T.; Kawai, R.; Kashino, S.; Haisa, M.; Acta Crystallographica Section B 32 (1976) 3171–3175; doi:10.1107/S0567740876009886

data_5000142
_publ_section_title
;
 The crystal and molecular structure of 2,4-dinitrophenol
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              3171
_journal_page_last               3175
_journal_paper_doi               10.1107/S0567740876009886
_journal_volume                  32
_journal_year                    1976
_chemical_formula_sum            'C6 H4 N2 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                   6.106(6)
_cell_length_b                   23.24(2)
_cell_length_c                   5.168(5)
_cod_database_code               5000142
The crystal structure of N-methyl-N-2,4,6-tetranitroaniline (tetryl)
Cady, H. H.; Acta Crystallographica 23 (1967) 601–609; doi:10.1107/S0365110X67003263

data_5000143
_publ_section_title
;
The crystal structure of N-methyl-N-2,4,6-tetranitroaniline (tetryl)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica'
_journal_page_first              601
_journal_page_last               609
_journal_paper_doi               10.1107/S0365110X67003263
_journal_volume                  23
_journal_year                    1967
_chemical_formula_moiety         'C7 H5 N5 O8'
_chemical_formula_sum            'C7 H5 N5 O8'
_chemical_name_common            Tetryl
_chemical_name_systematic        N-Methyl-N,2,4,6-tetranitroaniline
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.07(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.129(2)
_cell_length_b                   7.374(1)
_cell_length_c                   10.614(2)
_cell_volume                     1101.517
_diffrn_ambient_temperature      ?
_exptl_crystal_density_diffrn    1.731
_refine_ls_R_factor_gt           3.0
_refine_ls_wR_factor_gt          3.0
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               5000143
Refinement of 2-nitroguanidine by neutron powder diffraction
Choi, C. S.; Acta Crystallographica Section B 37 (1981) 1955–1957; doi:10.1107/S0567740881007735

data_5000144
_publ_section_title
;
 Refinement of 2-nitroguanidine by neutron powder diffraction
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1955
_journal_page_last               1957
_journal_paper_doi               10.1107/S0567740881007735
_journal_volume                  37
_journal_year                    1981
_chemical_formula_sum            'C H4 N4 O2'
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      43
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   17.6152(5)
_cell_length_b                   24.8502(7)
_cell_length_c                   3.5880(1)
_cod_original_formula_sum        'C1 H4 N4 O2'
_cod_database_code               5000144
Hepta- and Octanitrocubanes
Zhang, Mao-Xi; Eaton, Philip E.; Gilardi, Richard; Angewandte Chemie International Edition 39 (2000) 401–404; doi:10.1002/(SICI)1521-3773(20000117)39:2<401::AID-ANIE401>3.0.CO;2-P

data_5000145
_publ_section_title
;
 Hepta- and Octanitrocubanes
;
_journal_issue                   2
_journal_name_full               'Angewandte Chemie International Edition'
_journal_page_first              401
_journal_page_last               404
_journal_paper_doi
10.1002/(SICI)1521-3773(20000117)39:2<401::AID-ANIE401>3.0.CO;2-P
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C8 N8 O16'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.031(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7852(8)
_cell_length_b                   8.8395(3)
_cell_length_c                   13.9239(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               5000145
Picric acid: C~6~H~3~N~3~O~7~
Duesler, E. N.; Engelmann, J. H.; Curtin, D. Y.; Paul, I. C.; Crystal Structure Communications 7 (1978) 449–453; doi:

data_5000146
_publ_section_title
;
 Picric acid: C~6~H~3~N~3~O~7~
;
_journal_name_full               'Crystal Structure Communications'
_journal_page_first              449
_journal_page_last               453
_journal_volume                  7
_journal_year                    1978
_chemical_formula_sum            'C6 H3 N3 O7'
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.254(2)
_cell_length_b                   19.127(4)
_cell_length_c                   9.704(2)
_cod_duplicate_entry             5000106
_cod_database_code               5000146
A direct determination of the crystal structure of 2,3,4,6-tetranitroaniline
Dickinson, C.; Stewart, J. M.; Holden, J. R.; Acta Crystallographica 21 (1966) 663–670; doi:10.1107/S0365110X66003669

data_5000147
_publ_section_title
;
 A direct determination of the crystal structure of 2,3,4,6-tetranitroaniline
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica'
_journal_page_first              663
_journal_page_last               670
_journal_paper_doi               10.1107/S0365110X66003669
_journal_volume                  21
_journal_year                    1966
_chemical_formula_sum            'C6 H3 N5 O8'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.8(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.27(1)
_cell_length_b                   11.06(2)
_cell_length_c                   12.27(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               5000147
The crystal structure of cyclotrimethylenetrinitramine
Choi, C. S.; Prince, E.; Acta Crystallographica Section B 28 (1972) 2857–2862; doi:10.1107/S0567740872007046

data_5000148
_publ_section_title
;
 The crystal structure of cyclotrimethylenetrinitramine
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              2857
_journal_page_last               2862
_journal_paper_doi               10.1107/S0567740872007046
_journal_volume                  28
_journal_year                    1972
_chemical_formula_sum            'C3 H6 N6 O6'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.182(2)
_cell_length_b                   11.574(2)
_cell_length_c                   10.709(2)
_cod_database_code               5000148
Substituent crowding in nitrobenzenes
Laerdahl, Jon K.; Fægri, Knut; Rømming, Christian; Swang, Ole; Midtgård, Tonje; Schöffel, Klaus; Journal of Molecular Structure 445 (1998) 89–98; doi:10.1016/s0022-2860(97)00415-8

data_5000149
_publ_section_title
;
 Substituent crowding in nitrobenzenes
;
_journal_issue                   1-3
_journal_name_full               'Journal of Molecular Structure'
_journal_page_first              89
_journal_page_last               98
_journal_paper_doi               10.1016/s0022-2860(97)00415-8
_journal_volume                  445
_journal_year                    1998
_chemical_formula_sum            'C6 H3 N3 O6'
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.065(1)
_cell_length_b                   5.670(1)
_cell_length_c                   9.896(1)
_cod_database_code               5000149
The crystal structure of 1,3,5-trinitrobenzene by neutron diffraction
Choi, C. S.; Abel, J. E.; Acta Crystallographica Section B 28 (1972) 193–201; doi:10.1107/S0567740872002067

data_5000150
_publ_section_title
;
 The crystal structure of 1,3,5-trinitrobenzene by neutron diffraction
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              193
_journal_page_last               201
_journal_paper_doi               10.1107/S0567740872002067
_journal_volume                  28
_journal_year                    1972
_chemical_formula_sum            'C6 H3 N3 O6'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   9.78(1)
_cell_length_b                   26.94(1)
_cell_length_c                   12.82(1)
_cod_database_code               5000150
Structures of 2,4,6-trinitro-1.3-benzenediol 2/3-hydrate and 2,4,6-trinitro-1,3,5-benzenetriol 2/3-hydrate
Pierce-Butler, M.; Acta Crystallographica Section B 38 (1982) 3097–3100; doi:10.1107/S0567740882010954

data_5000151
_publ_section_title
;
 Structures of 2,4,6-trinitro-1.3-benzenediol 2/3-hydrate and
 2,4,6-trinitro-1,3,5-benzenetriol 2/3-hydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              3097
_journal_page_last               3100
_journal_paper_doi               10.1107/S0567740882010954
_journal_volume                  38
_journal_year                    1982
_chemical_formula_sum            'C6 H4.339 N3 O8.669'
_space_group_IT_number           165
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      165
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   12.6077(4)
_cell_length_b                   12.6077(4)
_cell_length_c                   10.1147(15)
_cod_database_code               5000151
The crystal structure of uronium nitrate (urea nitrate) by neutron diffraction
Worsham, Jr, J. E.; Busing, W. R.; Acta Crystallographica Section B 25 (1969) 572–578; doi:10.1107/S0567740869002573

data_5000152
_publ_section_title
;
 The crystal structure of uronium nitrate (urea nitrate) by neutron diffraction
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              572
_journal_page_last               578
_journal_paper_doi               10.1107/S0567740869002573
_journal_volume                  25
_journal_year                    1969
_chemical_formula_sum            'C H5 N3 O4'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 124.25(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.543(1)
_cell_length_b                   8.201(1)
_cell_length_c                   7.498
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C1 H5 N3 O4'
_cod_database_code               5000152
Crystal and molecular structure of thiocarbohydrazide
Braibanti, A.; Tiripicchio, A.; Camellini, M. T.; Acta Crystallographica Section B 25 (1969) 2286–2290; doi:10.1107/S0567740869005589

data_5000153
_publ_section_title
;
 Crystal and molecular structure of thiocarbohydrazide
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              2286
_journal_page_last               2290
_journal_paper_doi               10.1107/S0567740869005589
_journal_volume                  25
_journal_year                    1969
_chemical_formula_sum            'C H6 N4 S'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 122.4(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.74(1)
_cell_length_b                   15.53(2)
_cell_length_c                   7.19(1)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C1 H6 N4 S1'
_cod_database_code               5000153