LMucko/crystallography-open-database huggingface dataset:
Pentaerythritol tetranitrate II: its crystal structure and transformation to PETN I; an algorithm for refinement of crystal structures with poor data
Cady, H. H.; Larson, A. C.; Acta Crystallographica Section B 31 (1975) 1864–1869; doi:10.1107/S0567740875006383

data_5000154
_publ_section_title
;
 Pentaerythritol tetranitrate II: its crystal structure and transformation
 to PETN I; an algorithm for refinement of crystal structures with poor data
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1864
_journal_page_last               1869
_journal_paper_doi               10.1107/S0567740875006383
_journal_volume                  31
_journal_year                    1975
_chemical_formula_sum            'C5 H8 N4 O12'
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2b 2ac'
_symmetry_space_group_name_H-M   'P c n b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.29
_cell_length_b                   13.49
_cell_length_c                   6.83
_cod_database_code               5000154
Low temperature crystal and molecular structure of nitrobenzene
Boese, Roland; Bläser, Dieter; Nussbaumer, Michael; Krygowski, Tadeusz Marek; Structural Chemistry 3 (1992) 363–368; doi:10.1007/BF00678559

data_5000155
_publ_section_title
;
 Low temperature crystal and molecular structure of nitrobenzene
;
_journal_issue                   5
_journal_name_full               'Structural Chemistry'
_journal_page_first              363
_journal_page_last               368
_journal_paper_doi               10.1007/BF00678559
_journal_volume                  3
_journal_year                    1992
_chemical_formula_sum            'C6 H5 N O2'
_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                 94.984(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.8014(3)
_cell_length_b                   11.6153(10)
_cell_length_c                   12.9843(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C6 H5 N1 O2'
_cod_database_code               5000155
Structural phase transitions in guanidinium nitrate
Katrusiak, A.; Szafrański, M.; Journal of Molecular Structure 378 (1996) 205–223; doi:10.1016/0022-2860(95)09172-6

data_5000156
_publ_section_title
;
 Structural phase transitions in guanidinium nitrate
;
_journal_issue                   3
_journal_name_full               'Journal of Molecular Structure'
_journal_page_first              205
_journal_page_last               223
_journal_paper_doi               10.1016/0022-2860(95)09172-6
_journal_volume                  378
_journal_year                    1996
_chemical_formula_sum            'C H6 N4 O3'
_space_group_IT_number           8
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 121.01(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.706(7)
_cell_length_b                   7.260(4)
_cell_length_c                   3.6077(9)
_cod_original_sg_symbol_H-M      'C m'
_cod_original_formula_sum        'C1 H6 N4 O3'
_cod_database_code               5000156
Ethylene Oxide–X-Ray Structure Analysis (at 150 K) and ab initio Calculations
Luger, Peter; Zaki, Chakib; Buschmann, Jürgen; Rudert, Rainer; Angewandte Chemie, International Edition 25 (1986) 276–277; doi:10.1002/anie.198602761

data_5000157
_publ_section_title
;
 Ethylene Oxide--X-Ray Structure Analysis (at 150 K) and ab initio Calculations
;
_journal_issue                   3
_journal_name_full               'Angewandte Chemie, International Edition'
_journal_page_first              276
_journal_page_last               277
_journal_paper_doi               10.1002/anie.198602761
_journal_volume                  25
_journal_year                    1986
_chemical_formula_sum            'C2 H4 O'
_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                 100.00(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.645(4)
_cell_length_b                   8.407(6)
_cell_length_c                   6.664(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C2 H4 O1'
_cod_database_code               5000157
Nouvel affinement de la structure de l'acide dodécanedioïque
Vanier, M.; Brisse, F.; Acta Crystallographica Section B 38 (1982) 643–645; doi:10.1107/S0567740882003641

data_5000158
_publ_section_title
;
 Nouvel affinement de la structure de l'acide dod\'ecanedio\"ique
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              643
_journal_page_last               645
_journal_paper_doi               10.1107/S0567740882003641
_journal_volume                  38
_journal_year                    1982
_chemical_formula_sum            'C12 H22 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                 97.40(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.105(7)
_cell_length_b                   4.921(2)
_cell_length_c                   10.183(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               5000158
Distortion of "tetrahedral" C~3v~ coordination in the R~3~C–O moiety due to the reduction of molecular symmetry: X-ray, conformational, and quantum-chemical study
Slovokhotov, Yu. L.; Timofeeva, T. V.; Antipin, M. Yu.; Struchkov, Yu. T.; Journal of Molecular Structure 112 (1984) 127–140; doi:10.1016/0022-2860(84)80250-1

data_5000159
_publ_section_title
;
 Distortion of "tetrahedral" C~3v~ coordination in the R~3~C--O moiety due to
 the reduction of molecular symmetry: X-ray, conformational, and
 quantum-chemical study
;
_journal_issue                   1-2
_journal_name_full               'Journal of Molecular Structure'
_journal_page_first              127
_journal_page_last               140
_journal_paper_doi               10.1016/0022-2860(84)80250-1
_journal_volume                  112
_journal_year                    1984
_chemical_formula_sum            'C8 H18 O2'
_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                 100.17(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.181(5)
_cell_length_b                   11.833(7)
_cell_length_c                   10.392(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               5000159
The crystal structure of dibenzoyl peroxide and the dihedral angle in covalent peroxides
Sax, M.; McMullan, R. K.; Acta Crystallographica 22 (1967) 281–288; doi:10.1107/S0365110X67000477

data_5000160
_publ_section_title
;
 The crystal structure of dibenzoyl peroxide and the dihedral angle
 in covalent peroxides
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica'
_journal_page_first              281
_journal_page_last               288
_journal_paper_doi               10.1107/S0365110X67000477
_journal_volume                  22
_journal_year                    1967
_chemical_formula_sum            'C14 H10 O4'
_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                   8.992(2)
_cell_length_b                   14.322(3)
_cell_length_c                   9.446(2)
_cod_database_code               5000160
Novel additive effect of inclusion crystals on polymorphs–cholic acid crystals having different hydrogen-bonded networks with the same organic guest
Nakano, Kazunori; Sada, Kazuki; Miyata, Mikiji; Chemical Communications  (1996) 989–990; doi:10.1039/CC9960000989

data_5000161
_publ_section_title
;
 Novel additive effect of inclusion crystals on polymorphs--cholic acid
 crystals having different hydrogen-bonded networks with the same organic
 guest
;
_journal_issue                   8
_journal_name_full               'Chemical Communications'
_journal_page_first              989
_journal_page_last               990
_journal_paper_doi               10.1039/CC9960000989
_journal_year                    1996
_chemical_formula_moiety         'C24 H40 O5,C3 H3 N1'
_chemical_formula_sum            'C27 H43 N O5'
_chemical_melting_point          473.45
_chemical_name_systematic        'Cholic acid acrylonitrile clathrate'
_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                   16.882(3)
_cell_length_b                   17.619(2)
_cell_length_c                   8.497(1)
_cell_volume                     2527.381
_diffrn_ambient_temperature      228
_exptl_crystal_colour            colorless.
_exptl_crystal_density_diffrn    1.213
_refine_ls_R_factor_gt           8.8
_refine_ls_wR_factor_gt          8.8
_cod_original_formula_sum        'C27 H43 N1 O5'
_cod_database_code               5000161
A refinement of the crystal structure of ketene dimer
Kay, M. I.; Katz, L.; Acta Crystallographica 11 (1958) 897–898; doi:10.1107/S0365110X58002565

data_5000162
_publ_section_title
;
 A refinement of the crystal structure of ketene dimer
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica'
_journal_page_first              897
_journal_page_last               898
_journal_paper_doi               10.1107/S0365110X58002565
_journal_volume                  11
_journal_year                    1958
_chemical_formula_sum            'C4 H4 O2'
_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                 101.8(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.0(2)
_cell_length_b                   20.67(6)
_cell_length_c                   5.11(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               5000162
Synthesis and structure of diarylboryl-substituted hydrazines and diphosphanes: role of δ-oribital hybridization and π-orbital overlap in N-N and P-P multiple-bond lengths
Pestana, Doris C.; Power, Philip P.; Inorganic Chemistry 30 (1991) 528–535; doi:10.1021/ic00003a035

data_5000163
_publ_section_title
;
 Synthesis and structure of diarylboryl-substituted hydrazines and
 diphosphanes: role of \d-oribital hybridization and \p-orbital
 overlap in N-N and P-P multiple-bond lengths
;
_journal_issue                   3
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              528
_journal_page_last               535
_journal_paper_doi               10.1021/ic00003a035
_journal_volume                  30
_journal_year                    1991
_chemical_formula_sum            'C12 H12 N2'
_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                 110.70(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.652(8)
_cell_length_b                   7.353(2)
_cell_length_c                   7.492(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               5000163
A study of the anomeric effect on an electronic scale: the electron density of 1,4-dioxane and trans-2,5-dichloro-1,4-dioxane
Koritsanszky, T.; Strumpel, M. K.; Buschmann, J.; Luger, P.; Hansen, N. K.; Pichon-Pesme, V.; Journal of the American Chemical Society 113 (1991) 9148–9154; doi:10.1021/ja00024a020

data_5000164
_publ_section_title
;
 A study of the anomeric effect on an electronic scale: the electron
 density of 1,4-dioxane and trans-2,5-dichloro-1,4-dioxane
;
_journal_issue                   24
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9148
_journal_page_last               9154
_journal_paper_doi               10.1021/ja00024a020
_journal_volume                  113
_journal_year                    1991
_chemical_formula_sum            'C4 H8 O2'
_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                 99.89(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.715(2)
_cell_length_b                   6.458(2)
_cell_length_c                   6.131(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               5000164
The structures of N-aromatic amides: p-acetanisidide, N-2-naphthylacetamide and N-2-fluorenylacetamide
Haisa, M.; Kashino, S.; Ueno, T.; Shinozaki, N.; Matsuzaki, Y.; Acta Crystallographica Section B 36 (1980) 2306–2311; doi:10.1107/S0567740880008631

data_5000165
_publ_section_title
;
 The structures of N-aromatic amides: p-acetanisidide, N-2-naphthylacetamide
 and N-2-fluorenylacetamide
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              2306
_journal_page_last               2311
_journal_paper_doi               10.1107/S0567740880008631
_journal_volume                  36
_journal_year                    1980
_chemical_formula_sum            'C15 H13 N O'
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.4(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.77(3)
_cell_length_b                   4.830(6)
_cell_length_c                   15.85(2)
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'C15 H13 N1 O1'
_cod_database_code               5000165
The crystal structure of acetophenone at 154 K
Tanimoto, Y.; Kobayashi, H.; Nagakura, S.; Saito, Y.; Acta Crystallographica Section B 29 (1973) 1822–1826; doi:10.1107/S0567740873005583

data_5000166
_publ_section_title
;
 The crystal structure of acetophenone at 154 K
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1822
_journal_page_last               1826
_journal_paper_doi               10.1107/S0567740873005583
_journal_volume                  29
_journal_year                    1973
_chemical_formula_sum            'C8 H8 O'
_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                 121.0(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.256(1)
_cell_length_b                   8.678(2)
_cell_length_c                   8.558(1)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C8 H8 O1'
_cod_database_code               5000166
Crystal structure of acrylamide
Isakov, I. V.; Journal of Structural Chemistry 7 (1967) 836–837; doi:10.1007/BF00761167

data_5000167
_publ_section_title
;
 Crystal structure of acrylamide
;
_journal_issue                   6
_journal_name_full               'Journal of Structural Chemistry'
_journal_page_first              836
_journal_page_last               837
_journal_paper_doi               10.1007/BF00761167
_journal_volume                  7
_journal_year                    1967
_chemical_formula_sum            'C3 H5 N O'
_chemical_name_systematic        Acrylamide
_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                 118.57(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.408(3)
_cell_length_b                   5.792(4)
_cell_length_c                   9.777(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C3 H5 N1 O1'
_cod_database_code               5000167
Temperature dependence of thermal motion in crystalline anthracene
Brock, C. P.; Dunitz, J. D.; Acta Crystallographica Section B 46 (1990) 795–806; doi:10.1107/S0108768190008382

data_5000168
_publ_section_title
;
 Temperature dependence of thermal motion in crystalline anthracene
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              795
_journal_page_last               806
_journal_paper_doi               10.1107/S0108768190008382
_journal_volume                  46
_journal_year                    1990
_chemical_formula_moiety         'C14 H10'
_chemical_formula_sum            'C14 H10'
_chemical_name_systematic        Anthracene
_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                 124.596(15)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.5526(12)
_cell_length_b                   6.0158(11)
_cell_length_c                   11.1720(16)
_cell_volume                     473.168
_diffrn_ambient_temperature      ?
_refine_ls_R_factor_gt           4.4
_refine_ls_wR_factor_gt          4.4
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               5000168
Medium-ring compounds. XIX. Caprolactam: structure refinement
Winkler, F. K.; Dunitz, J. D.; Acta Crystallographica Section B 31 (1975) 268–269; doi:10.1107/S0567740875002440

data_5000169
_publ_section_title
;
 Medium-ring compounds. XIX. Caprolactam: structure refinement
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              268
_journal_page_last               269
_journal_paper_doi               10.1107/S0567740875002440
_journal_volume                  31
_journal_year                    1975
_chemical_formula_sum            'C6 H11 N O'
_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                 112.39(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.28(2)
_cell_length_b                   7.78(1)
_cell_length_c                   9.57(1)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C6 H11 N1 O1'
_cod_database_code               5000169
Moss, L. E.; Jacobson, R. A.; Crystal Structure Communications 20 (1981) 1545–; doi:

data_5000170
_journal_name_full               'Crystal Structure Communications'
_journal_page_first              1545
_journal_volume                  20
_journal_year                    1981
_chemical_formula_sum            'C9 H8 Cl3 N O2 S'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2n 2a'
_symmetry_space_group_name_H-M   'P m c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.744(5)
_cell_length_b                   10.898(6)
_cell_length_c                   9.978(4)
_cod_original_formula_sum        'C9 H8 Cl3 N1 O2 S1'
_cod_database_code               5000170
Experimental and theoretical morphologies of diuron, <i>N</i>'-(3,4-dichlorophenyl)-<i>N</i>,<i>N</i>-dimethylurea
Pfefer, G.; Boistelle, R.; Acta Crystallographica, Section B: Structural Science 52 (1996) 662–667; doi:10.1107/S010876819600047X

data_5000171
_publ_section_title
;
 Experimental and theoretical morphologies of diuron,
 <i>N</i>'-(3,4-dichlorophenyl)-<i>N</i>,<i>N</i>-dimethylurea
;
_journal_coden_ASTM              ASBSDK
_journal_coeditor_code           DU0403
_journal_issue                   4
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              662
_journal_page_last               667
_journal_paper_doi               10.1107/S010876819600047X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C9 H10 Cl2 N2 O'
_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
_cell_angle_beta                 101.32
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.191
_cell_length_b                   14.632
_cell_length_c                   7.738
_cod_duplicate_entry             2101557
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-08-12
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C9 H10 Cl2 N2 O1'
_cod_database_code               5000171
The crystal structure of ethyl carbamate
Bracher, B. H.; Small, R. W. H.; Acta Crystallographica 23 (1967) 410–418; doi:10.1107/S0365110X67002877

data_5000172
_publ_section_title
;
 The crystal structure of ethyl carbamate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica'
_journal_page_first              410
_journal_page_last               418
_journal_paper_doi               10.1107/S0365110X67002877
_journal_volume                  23
_journal_year                    1967
_chemical_formula_sum            'C3 H7 N O2'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                102.47(3)
_cell_angle_beta                 102.58(3)
_cell_angle_gamma                77.68(3)
_cell_formula_units_Z            2
_cell_length_a                   5.023(1)
_cell_length_b                   7.044(2)
_cell_length_c                   7.763(2)
_cod_original_formula_sum        'C3 H7 N1 O2'
_cod_database_code               5000172