LMucko/crystallography-open-database huggingface dataset:
The crystal structure of 11-bromoundecanol
Rosen, L. S.; Hybl, A.; Acta Crystallographica Section B 28 (1972) 610–617; doi:10.1107/S0567740872002833

data_5000192
_publ_section_title
;
 The crystal structure of 11-bromoundecanol
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              610
_journal_page_last               617
_journal_paper_doi               10.1107/S0567740872002833
_journal_volume                  28
_journal_year                    1972
_chemical_formula_sum            'C11 H23 Br O'
_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                 132.9(2)
_cell_angle_gamma                90
_cell_formula_units_Z            18
_cell_length_a                   47.10(8)
_cell_length_b                   5.26(1)
_cell_length_c                   31.14(6)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C11 H23 Br1 O1'
_cod_database_code               5000192
8-Aminocaprylic Acid
Dobson, Allison J.; Gerkin, Roger E.; Acta Crystallographica Section C 54 (1998) 969–972; doi:10.1107/S0108270198001309

data_5000193
_publ_section_title
;
 8-Aminocaprylic Acid
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              969
_journal_page_last               972
_journal_paper_doi               10.1107/S0108270198001309
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C8 H17 N 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                 90.65(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.615(1)
_cell_length_b                   7.519(1)
_cell_length_c                   24.970(1)
_cod_duplicate_entry             2007434
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C8 H17 N1 O2'
_cod_database_code               5000193
Crystal and molecular structure of biacetyl (2,3-butanedione), (H~3~CCO)~2~, at -12 and -100 °C
Eriks, K.; Hayden, T. D.; Yang, S. Hsi; Chan, I. Y.; Journal of the American Chemical Society 105 (1983) 3940–3942; doi:10.1021/ja00350a032

data_5000194
_publ_section_title
;
 Crystal and molecular structure of biacetyl (2,3-butanedione), (H~3~CCO)~2~,
 at -12 and -100 \%C
;
_journal_issue                   12
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3940
_journal_page_last               3942
_journal_paper_doi               10.1021/ja00350a032
_journal_volume                  105
_journal_year                    1983
_chemical_formula_sum            'C4 H6 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                 116.1(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.514(29)
_cell_length_b                   5.249(22)
_cell_length_c                   6.552(21)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               5000194
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_5000195
_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_duplicate_entry             5000166
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C8 H8 O1'
_cod_database_code               5000195
(1S)-(-)-α-Pinene
Bond, Andrew D.; Davies, John E.; Acta Crystallographica Section E 57 (2001) o1039–o1040; doi:10.1107/S1600536801016415

data_5000196
_publ_section_title
;
 (1S)-(-)-\a-Pinene
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1039
_journal_page_last               o1040
_journal_paper_doi               10.1107/S1600536801016415
_journal_volume                  57
_journal_year                    2001
_chemical_formula_sum            'C10 H16'
_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                   7.1944(6)
_cell_length_b                   7.5920(3)
_cell_length_c                   15.9190(15)
_cod_duplicate_entry             2200665
_cod_database_code               5000196
Csoregh, I.; Palm, T.-B.; Chemical Communications, University of Stockholm  (1976) 1–; doi:

data_5000197
_journal_name_full
;
 Chemical Communications, University of Stockholm
;
_journal_page_first              1
_journal_year                    1976
_chemical_formula_sum            'C9 H6 O2'
_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                   15.503(2)
_cell_length_b                   5.666(1)
_cell_length_c                   7.918(3)
_cod_database_code               5000197
Three Polymorphic Forms of 2-Ethyl-3-hydroxy-4-pyranone (Ethyl Maltol)
Brown, S. D.; Burgess, J.; Fawcett, J.; Parsons, S. A.; Russell, D. R.; Waltham, E.; Acta Crystallographica Section C 51 (1995) 1335–1338; doi:10.1107/S010827019401423X

data_5000198
_publ_section_title
;
 Three Polymorphic Forms of 2-Ethyl-3-hydroxy-4-pyranone (Ethyl Maltol)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1335
_journal_page_last               1338
_journal_paper_doi               10.1107/S010827019401423X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C7 H8 O3'
_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                62.13(1)
_cell_angle_beta                 68.28(1)
_cell_angle_gamma                76.39(1)
_cell_formula_units_Z            2
_cell_length_a                   7.144(3)
_cell_length_b                   7.641(2)
_cell_length_c                   7.700(4)
_cod_duplicate_entry             2003636
_cod_database_code               5000198
Low temperature crystal structure and molecular conformation of L-(+)-lactic acid
Schouten, A.; Kanters, J. A.; van Krieken, J.; Journal of Molecular Structure 323 (1994) 165–168; doi:10.1016/0022-2860(94)08307-X

data_5000199
_publ_section_title
;
 Low temperature crystal structure and molecular conformation of 
 L-(+)-lactic acid
;
_journal_name_full               'Journal of Molecular Structure'
_journal_page_first              165
_journal_page_last               168
_journal_paper_doi               10.1016/0022-2860(94)08307-X
_journal_volume                  323
_journal_year                    1994
_chemical_formula_sum            'C3 H6 O3'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.4896(3)
_cell_length_b                   8.4221(3)
_cell_length_c                   9.3453(5)
_cod_database_code               5000199
The Crystal Structure of the A-super Form of Laurie Acid
Goto, Midori; Asada, Eiichi; Bulletin of the Chemical Society of Japan 51 (1978) 70–74; doi:10.1246/bcsj.51.70

data_5000200
_publ_section_title
;
 The Crystal Structure of the A-super Form of Laurie Acid
;
_journal_issue                   1
_journal_name_full               'Bulletin of the Chemical Society of Japan'
_journal_page_first              70
_journal_page_last               74
_journal_paper_doi               10.1246/bcsj.51.70
_journal_volume                  51
_journal_year                    1978
_chemical_formula_sum            'C12 H24 O2'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1 (-x,-1/2*y+1/2*z,1/2*y+1/2*z)'
_symmetry_space_group_name_H-M   'A -1'
_cell_angle_alpha                69.82(4)
_cell_angle_beta                 113.14(4)
_cell_angle_gamma                121.15(3)
_cell_formula_units_Z            12
_cell_length_a                   5.415(2)
_cell_length_b                   25.964(11)
_cell_length_c                   35.183(13)
_cod_database_code               5000200
Chiral Molecular Alloys: Patterson-Search Structure Determination of L-Carvone and DL-Carvone from X-ray Powder Diffraction Data at 218 K
Sañé, J.; Ruis, J.; Calvet, T.; Cuevas-Diarte, M. A.; Acta Crystallographica Section B 53 (1997) 702–707; doi:10.1107/S0108768197002905

data_5000201
_publ_section_title
;
 Chiral Molecular Alloys: Patterson-Search Structure Determination
 of L-Carvone and DL-Carvone from X-ray Powder Diffraction Data at 218 K
;
_journal_coeditor_code           NA0078
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              702
_journal_page_last               707
_journal_paper_doi               10.1107/S0108768197002905
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C10 H14 O'
_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                   6.8576(3)
_cell_length_b                   6.8831(5)
_cell_length_c                   19.988(2)
_cod_duplicate_entry             2101879
_cod_original_formula_sum        'C10 H14 O1'
_cod_database_code               5000201
Two Polymorphic Forms of 3-Hydroxy-2-methyl-4H-pyran-4-one (Maltol)
Burgess, J.; Fawcett, J.; Russell, D. R.; Hider, R. C.; Hossain, M. B.; Stoner, C. R.; van der Helm, D.; Acta Crystallographica Section C 52 (1996) 2917–2920; doi:10.1107/S0108270196007081

data_5000202
_publ_section_title
;
 Two Polymorphic Forms of 3-Hydroxy-2-methyl-4H-pyran-4-one (Maltol)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2917
_journal_page_last               2920
_journal_paper_doi               10.1107/S0108270196007081
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C6 H6 O3'
_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                   7.134(1)
_cell_length_b                   12.152(2)
_cell_length_c                   13.304(1)
_cod_duplicate_entry             2005587
_cod_database_code               5000202
Crystal structure of butyric acid
Strieter, F. J.; Templeton, D. H.; Acta Crystallographica 15 (1962) 1240–1244; doi:10.1107/S0365110X6200328X

data_5000203
_publ_section_title
;
 Crystal structure of butyric acid
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica'
_journal_page_first              1240
_journal_page_last               1244
_journal_paper_doi               10.1107/S0365110X6200328X
_journal_volume                  15
_journal_year                    1962
_chemical_formula_sum            'C4 H8 O2'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 111.45
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.01
_cell_length_b                   6.82
_cell_length_c                   10.14
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               5000203
The crystal structure of propionic acid
Strieter, F. J.; Templeton, D. H.; Scheuerman, R. F.; Sass, R. L.; Acta Crystallographica 15 (1962) 1233–1239; doi:10.1107/S0365110X62003278

data_5000204
_publ_section_title
;
 The crystal structure of propionic acid
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica'
_journal_page_first              1233
_journal_page_last               1239
_journal_paper_doi               10.1107/S0365110X62003278
_journal_volume                  15
_journal_year                    1962
_chemical_formula_sum            'C3 H6 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                 91.25
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.04
_cell_length_b                   9.06
_cell_length_c                   11.0
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               5000204
Crystal structures of pyridine and pyridine trihydrate
Mootz, D.; Wussow, H.-G.; Journal of Chemical Physics 75 (1981) 1517–1522; doi:10.1063/1.442204

data_5000205
_publ_section_title
;
 Crystal structures of pyridine and pyridine trihydrate
;
_journal_issue                   3
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              1517
_journal_page_last               1522
_journal_paper_doi               10.1063/1.442204
_journal_volume                  75
_journal_year                    1981
_chemical_formula_sum            'C5 H5 N'
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   17.524(3)
_cell_length_b                   8.969(2)
_cell_length_c                   11.352(2)
_cod_original_formula_sum        'C5 H5 N1'
_cod_database_code               5000205
van Koningsveld, H.; Crystal Structure Communications 11 (1982) 1423–; doi:

data_5000206
_journal_name_full               'Crystal Structure Communications'
_journal_page_first              1423
_journal_volume                  11
_journal_year                    1982
_chemical_formula_sum            'C11 H14 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                100.64(4)
_cell_angle_beta                 90.91(4)
_cell_angle_gamma                97.74(4)
_cell_formula_units_Z            8
_cell_length_a                   11.068(3)
_cell_length_b                   13.385(3)
_cell_length_c                   13.625(4)
_cod_database_code               5000206
The crystal structures of some carbonates of the calcite group
Wyckoff, R. W. G.; American Journal of Science 50 (1920) 317–360; doi:10.2475/ajs.s4-50.299.317

data_5000207
_publ_section_title
;
 The crystal structures of some carbonates of the calcite group
;
_journal_coden_ASTM              AJSCAP
_journal_name_full               'American Journal of Science'
_journal_page_first              317
_journal_page_last               360
_journal_paper_doi               10.2475/ajs.s4-50.299.317
_journal_volume                  50
_journal_year                    1920
_chemical_compound_source        'from Lake Co., Colorado'
_chemical_formula_structural     'Mn (C O3)'
_chemical_formula_sum            'C Mn O3'
_chemical_name_mineral           Rhodochrosite
_chemical_name_systematic        'Manganese carbonate'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      167
_symmetry_space_group_name_H-M   'R -3 c RS'
_cell_angle_alpha                47.77
_cell_angle_beta                 47.77
_cell_angle_gamma                47.77
_cell_formula_units_Z            2
_cell_length_a                   5.84
_cell_length_b                   5.84
_cell_length_c                   5.84
_cell_volume                     100.0
_exptl_crystal_density_meas      3.85
_cod_duplicate_entry             1011228
_cod_depositor_comments
;
 Updating bibliography and correcting the summary chemical formula.

 Antanas Vaitkus,
 2018-07-06
;
_cod_database_code               5000207
Neutron single-crystal refinement of cerussite, PbCO~3~, and comparison with other aragonite-type carbonates
Chevrier, G.; Giester, G.; Heger, G.; Jarosch, D.; Wildner, M.; Zemann, J.; Zeitschrift für Kristallographie 199 (1992) 67–74; doi:10.1524/zkri.1992.199.1-2.67

data_5000208
_publ_section_title
;
 Neutron single-crystal refinement of cerussite, PbCO~3~, and comparison with
 other aragonite-type carbonates
;
_journal_coden_ASTM              ZEKRDZ
_journal_name_full               'Zeitschrift f\"ur Kristallographie'
_journal_page_first              67
_journal_page_last               74
_journal_paper_doi               10.1524/zkri.1992.199.1-2.67
_journal_volume                  199
_journal_year                    1992
_chemical_compound_source        'Pribram, Czech Republic'
_chemical_formula_sum            'C O3 Pb'
_chemical_name_mineral           Cerussite
_chemical_name_systematic        'Lead carbonate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2n 2a'
_space_group_name_H-M_alt        'P m c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.179(1)
_cell_length_b                   8.492(3)
_cell_length_c                   6.141(2)
_cell_volume                     270.1
_cod_duplicate_entry             9008411
_cod_depositor_comments
;
 Merging entries 5000208 and 9008411. Marking entry 5000208 as a duplicate
 of entry 9008411. Marking entries 5000208 and 9008411 as being related
 to AMCSD entry 0011016.

 Antanas Vaitkus,
 2018-07-06
;
_cod_database_code               5000208
Dowty, E; Clark, J R; Solid State Communications 10 (1972) 543–548; doi:10.1016/0038-1098(72)90063-4

data_5000209
_journal_name_full               'Solid State Communications'
_journal_page_first              543
_journal_page_last               548
_journal_paper_doi               10.1016/0038-1098(72)90063-4
_journal_volume                  10
_journal_year                    1972
_chemical_name_mineral           Boracite
_chemical_name_systematic        'Trimagnesium heptaborate chloride'
_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                   8.5496(6)
_cell_length_b                   8.5496(6)
_cell_length_c                   12.0910(9)
_cell_volume                     883.8
_refine_ls_R_factor_all          0.043
_cod_database_code               5000209
Borax as crystalline chain structure
Font, y Tullot J M; Estudios Geologicos (Madrid) 7 (1947) 13–20; doi:

data_5000210
_publ_section_title              'Borax as crystalline chain structure'
_journal_name_full               'Estudios Geologicos (Madrid)'
_journal_page_first              13
_journal_page_last               20
_journal_volume                  7
_journal_year                    1947
_chemical_formula_structural     'Na2 B4 O7 (H2 O)10'
_chemical_formula_sum            'B4 H20 Na2 O17'
_chemical_name_mineral           Borax
_chemical_name_systematic        'Sodium borate hydrate *'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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                 106.58
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.89(4)
_cell_length_b                   10.74(3)
_cell_length_c                   12.19(4)
_cell_volume                     1491.9
_exptl_crystal_density_meas      1.71(1)
_cod_original_formula_sum        'H20 B4 Na2 O17'
_cod_database_code               5000210
Refinement of the structure of carnallite, Mg (H~2~ O)~6~ K Cl~3~
Schlemper, E O; Sen Gupta, P K; Zoltai, T; American Mineralogist 70 (1985) 1309–1313; doi:

data_5000211
_publ_section_title
;
Refinement of the structure of carnallite, Mg (H~2~ O)~6~ K Cl~3~
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1309
_journal_page_last               1313
_journal_volume                  70
_journal_year                    1985
_chemical_formula_structural     'K Mg Cl3 (H2 O)6'
_chemical_formula_sum            'Cl3 H12 K Mg O6'
_chemical_name_mineral           Carnallite
_chemical_name_systematic        'Potassium magnesium chloride hexahydrate'
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      52
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   16.11899(300)
_cell_length_b                   22.47198(400)
_cell_length_c                   9.551(2)
_cell_volume                     3459.6
_exptl_crystal_density_meas      1.6
_cod_original_formula_sum        'H12 Cl3 K Mg O6'
_cod_database_code               5000211