LMucko/crystallography-open-database huggingface dataset:
Refinement of the structure of naproxen, (+)-6-methoxy-α-methyl-2-naphthaleneacetic acid
Kim, Yang Bae; Song, Hyun June; Park, Il Yeong; Archives of Pharmacal Research 10 (1987) 232–238; doi:10.1007/BF02857746

data_5000072
_publ_section_title
;
 Refinement of the structure of naproxen,
 (+)-6-methoxy-\a-methyl-2-naphthaleneacetic acid
;
_journal_issue                   4
_journal_name_full               'Archives of Pharmacal Research'
_journal_page_first              232
_journal_page_last               238
_journal_paper_doi               10.1007/BF02857746
_journal_volume                  10
_journal_year                    1987
_chemical_formula_sum            'C14 H14 O3'
_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                 93.91(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.375(5)
_cell_length_b                   5.793(2)
_cell_length_c                   7.914(3)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               5000072
Structure of codeine
Canfield, D. V.; Barrick, J.; Giessen, B. C.; Acta Crystallographica Section C 43 (1987) 977–979; doi:10.1107/S0108270187093363

data_5000074
_publ_section_title
;
 Structure of codeine
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              977
_journal_page_last               979
_journal_paper_doi               10.1107/S0108270187093363
_journal_volume                  43
_journal_year                    1987
_chemical_formula_sum            'C18 H21 N 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                   7.491(7)
_cell_length_b                   13.697(12)
_cell_length_c                   14.775(14)
_cod_original_formula_sum        'C18 H21 N1 O3'
_cod_database_code               5000074
The Crystal Structure of Nicotine Dihydroiodide
Koo, Chung Hoe; Kim, Hoon Sup; Journal of the Korean Chemical Society 9 (1965) 134–141; doi:

data_5000076
_publ_section_title
;
 The Crystal Structure of Nicotine Dihydroiodide
;
_journal_coden_ASTM              JKCSEZ
_journal_issue                   3
_journal_name_full               'Journal of the Korean Chemical Society'
_journal_page_first              134
_journal_page_last               141
_journal_volume                  9
_journal_year                    1965
_chemical_formula_sum            'C10 H16 I2 N2'
_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                   7.61
_cell_length_b                   11.01
_cell_length_c                   17.27
_cod_database_code               5000076
The crystal and molecular structure of 5-fluorouracil
Fallon, III, L.; Acta Crystallographica Section B 29 (1973) 2549–2556; doi:10.1107/S0567740873006989

data_5000078
_publ_section_title
;
 The crystal and molecular structure of 5-fluorouracil
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              2549
_journal_page_last               2556
_journal_paper_doi               10.1107/S0567740873006989
_journal_volume                  29
_journal_year                    1973
_chemical_formula_sum            'C4 H3 F N2 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                89.7(3)
_cell_angle_beta                 43.9(3)
_cell_angle_gamma                98.6(3)
_cell_formula_units_Z            8
_cell_length_a                   9.22(3)
_cell_length_b                   12.66(3)
_cell_length_c                   12.67(3)
_cod_original_formula_sum        'C4 H3 F1 N2 O2'
_cod_database_code               5000078
Bordner, J.; Hennesee, G. L. A.; Chandross, R. J.; Crystal Structure Communications 7 (1978) 513–515; doi:

data_5000079
_journal_name_full               'Crystal Structure Communications'
_journal_page_first              513
_journal_page_last               515
_journal_volume                  7
_journal_year                    1978
_chemical_formula_sum            'C21 H32 O2'
_chemical_name_common            pregnenolone
_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                 91.91(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.188(1)
_cell_length_b                   11.863(2)
_cell_length_c                   12.058(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               5000079
The Crystal and Molecular Structure of N-Acetyl-5-methoxy-tryptamine (Melatonin)
Mostad, Arvid; Rømming, Christian; Acta Chemica Scandinavica  (1974) 564–572; doi:10.3891/acta.chem.scand.28b-0564

data_5000080
_publ_section_title
;
 The Crystal and Molecular Structure of N-Acetyl-5-methoxy-tryptamine
 (Melatonin)
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              564
_journal_page_last               572
_journal_paper_doi               10.3891/acta.chem.scand.28b-0564
_journal_volume                  28B
_journal_year                    1974
_chemical_formula_sum            'C13 H16 N2 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                 96.91(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.714(2)
_cell_length_b                   9.276(2)
_cell_length_c                   17.118(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               5000080
Die Strukturen der essentiellen ungesättigten Fettsäuren, Kristallstruktur der Linolsäure sowie Hinweise auf die Kristallstrukturen der α-Linolensäure und der Arachidonsäure / The Structures of the Essential Unsaturated Fatty Acids. Crystal Structure of Linoleic Acid and Evidence for the Crystal Structures of α-Linolenic Acid and Arachidonic Acid
Ernst, J.; Sheldrick, W. S.; Fuhrhop, J.-H.; Zeitschrift für Naturforschung B 34 (1979) 706–711; doi:10.1515/znb-1979-0512

data_5000081
_publ_section_title
;
 Die Strukturen der essentiellen unges\"attigten Fetts\"auren,
 Kristallstruktur der Linols\"aure sowie Hinweise auf die
 Kristallstrukturen der \a-Linolens\"aure und der Arachidons\"aure / 
 The Structures of the Essential Unsaturated Fatty Acids. Crystal Structure
 of Linoleic Acid and Evidence for the Crystal Structures of \a-Linolenic
 Acid and Arachidonic Acid
;
_journal_issue                   5
_journal_name_full               'Zeitschrift f\"ur Naturforschung B'
_journal_page_first              706
_journal_page_last               711
_journal_paper_doi               10.1515/znb-1979-0512
_journal_volume                  34
_journal_year                    1979
_chemical_formula_sum            'C18 H32 O2'
_chemical_name_common            'linoleic acid'
_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                 109.38(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   42.98(3)
_cell_length_b                   4.632(3)
_cell_length_c                   9.377(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               5000081
Crystal structure of tetrahydrocortisol
Ribár, B.; Vladimirov, S.; Živanov-Stakić, D.; Strumpel, M.; Journal of Chemical Crystallography 25 (1995) 499–503; doi:10.1007/BF01665707

data_5000082
_publ_section_title
;
 Crystal structure of tetrahydrocortisol
;
_journal_issue                   8
_journal_name_full               'Journal of Chemical Crystallography'
_journal_page_first              499
_journal_page_last               503
_journal_paper_doi               10.1007/BF01665707
_journal_volume                  25
_journal_year                    1995
_chemical_formula_sum            'C21 H34 O5'
_chemical_name_common            tetrahydrocortisol
_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                   7.696(5)
_cell_length_b                   10.227(2)
_cell_length_c                   23.688(5)
_cod_database_code               5000082
The crystal structure of androsterone
High, D. F.; Kraut, J.; Acta Crystallographica 21 (1966) 88–96; doi:10.1107/S0365110X66002378

data_5000083
_publ_section_title
;
 The crystal structure of androsterone
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica'
_journal_page_first              88
_journal_page_last               96
_journal_paper_doi               10.1107/S0365110X66002378
_journal_volume                  21
_journal_year                    1966
_chemical_formula_sum            'C19 H30 O2'
_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                 111.37(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.56(2)
_cell_length_b                   7.90(3)
_cell_length_c                   11.78(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               5000083
Structure cristalline de la l7-désoxyméthasone, C~22~H~29~O~4~F
Dupont, L.; Dideberg, O.; Campsteyn, H.; Acta Crystallographica Section B 30 (1974) 514–516; doi:10.1107/S0567740874003086

data_5000084
_publ_section_title
;
 Structure cristalline de la l7-d\'esoxym\'ethasone, C~22~H~29~O~4~F
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              514
_journal_page_last               516
_journal_paper_doi               10.1107/S0567740874003086
_journal_volume                  30
_journal_year                    1974
_chemical_formula_sum            'C22 H29 F 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                   11.319(2)
_cell_length_b                   22.803(4)
_cell_length_c                   7.381(2)
_cod_original_formula_sum        'C22 H29 F1 O4'
_cod_database_code               5000084
Crystal structures of aragonite, strontianite, and witherite
de Villiers, J. P. R.; American Mineralogist 56 (1971) 758–767; doi:

data_5000085
_publ_section_title
;
 Crystal structures of aragonite, strontianite, and witherite
;
_journal_coden_ASTM              AMMIAY
_journal_name_full               'American Mineralogist'
_journal_page_first              758
_journal_page_last               767
_journal_volume                  56
_journal_year                    1971
_chemical_formula_sum            'C Ca O3'
_chemical_name_mineral           Aragonite
_chemical_name_systematic        'Calcium 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'
_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                   4.9614(3)
_cell_length_b                   7.9671(4)
_cell_length_c                   5.7404(4)
_cell_volume                     226.9
_database_code_amcsd             0000233
_exptl_crystal_density_diffrn    2.930
_cod_depositor_comments
;
 Merging entries 5000085 and 9000226. Marking entry 9000226 as a duplicate
 of entry 5000085. Marking entries 5000085 and 9000226 as being related
 to AMCSD 0000233.

 Antanas Vaitkus,
 2018-07-06
;
_cod_database_code               5000085
Temperature dependence of atomic thermal parameters of lead chalcogenides, PbS, PbSe and PbTe Locality: synthetic Sample: T = 200 K
Noda, Y.; Masumoto, K.; Ohba, S.; Saito, Y.; Toriumi, K.; Iwata, Y.; Shibuya, I.; Acta Crystallographica, Section C 43 (1987) 1443–1445; doi:10.1107/S0108270187091509

data_5000087
_publ_section_title
;Temperature dependence of atomic thermal parameters of lead chalcogenides,
 PbS, PbSe and PbTe Locality: synthetic Sample: T = 200 K
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1443
_journal_page_last               1445
_journal_paper_doi               10.1107/S0108270187091509
_journal_volume                  43
_journal_year                    1987
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Pb S'
_chemical_name_mineral           Galena
_chemical_name_systematic        'Lead sulfide'
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.9237(3)
_cell_length_b                   5.9237(3)
_cell_length_c                   5.9237(3)
_cell_volume                     207.864(18)
_database_code_amcsd             0010044
_diffrn_ambient_temperature      200
_exptl_crystal_density_diffrn    7.646
_exptl_crystal_density_meas      7.57
_refine_ls_R_factor_all          0.05
_cod_data_source_file            cifdata.txt
_cod_data_source_block           'global_9388'
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_database_code               5000087
Zinc-blende-Wurtzite polytypism in semiconductors
Yeh, C; Lu, Z W; Froyen, S; Zunger, A; Physical Review, Serie 3. B - Condensed Matter (18,1978-) 46 (1992) 10086–10097; doi:10.1103/PhysRevB.46.10086

data_5000088
_publ_section_title
;
Zinc-blende-Wurtzite polytypism in semiconductors
;
_journal_name_full
;
Physical Review, Serie 3. B - Condensed Matter (18,1978-)
;
_journal_page_first              10086
_journal_page_last               10097
_journal_paper_doi               10.1103/PhysRevB.46.10086
_journal_volume                  46
_journal_year                    1992
_chemical_formula_sum            'S Zn'
_chemical_name_mineral           Sphalerite
_chemical_name_systematic        'Zinc sulfide'
_space_group_IT_number           216
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      216
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.345
_cell_length_b                   5.345
_cell_length_c                   5.345
_cell_volume                     152.7
_exptl_crystal_density_meas      3.9
_cod_database_code               5000088
The copiapite problem: The crystal structure of a ferrian copiapite
Fanfani, L.; Nunzi, A.; Zanazzi, P. F.; Zanzari, A. R.; American Mineralogist 58 (1973) 314–322; doi:

data_5000089
_publ_section_title
;
 The copiapite problem: The crystal structure of a ferrian copiapite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              314
_journal_page_last               322
_journal_volume                  58
_journal_year                    1973
_chemical_name_mineral           'Copiapite ferrian'
_chemical_name_systematic        'Iron sulfate(VI) hydroxide hydrate *'
_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                93.67(25)
_cell_angle_beta                 102.05(42)
_cell_angle_gamma                99.27(25)
_cell_formula_units_Z            1
_cell_length_a                   7.390(8)
_cell_length_b                   18.213(10)
_cell_length_c                   7.290(8)
_cell_volume                     942.2
_exptl_crystal_density_meas      2.12(4)
_cod_database_code               5000089
Ueber die Struktur von Halloysit und Metahalloysit.
Mehmel, M; Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) 90 (1935) 35–43; doi:

data_5000090
_publ_section_title
;
Ueber die Struktur von Halloysit und Metahalloysit.
;
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first              35
_journal_page_last               43
_journal_volume                  90
_journal_year                    1935
_chemical_formula_structural     '(O H)8 Al2 Si2 O3'
_chemical_formula_sum            'Al2 H8 O11 Si2'
_chemical_name_mineral           Halloysite
_chemical_name_systematic        'Aluminium silicate hydroxide *'
_space_group_IT_number           8
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      8
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 100
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.2
_cell_length_b                   8.92
_cell_length_c                   10.25
_cell_volume                     468.2
_exptl_crystal_density_meas      2.14
_cod_original_formula_sum        'H8 Al2 O11 Si2'
_cod_database_code               5000090
High-pressure and high-temperature polymorphism of iron sulfide (FeS)
King, H. E.; Prewitt, C. T.; Acta Crystallographica, Section B: Structural Crystallography and Crystal Chemistry 38 (1982) 1877–1887; doi:10.1107/S0567740882007523

data_5000091
_publ_section_title
;
 High-pressure and high-temperature polymorphism of iron sulfide (FeS)
;
_journal_coden_ASTM              ACBCAR
_journal_issue                   7
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Crystallography
 and Crystal Chemistry
;
_journal_page_first              1877
_journal_page_last               1887
_journal_paper_doi               10.1107/S0567740882007523
_journal_volume                  38
_journal_year                    1982
_chemical_name_mineral           Pyrrhotite
_chemical_name_systematic        'Iron sulfide'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.716(9)
_cell_length_b                   3.348(4)
_cell_length_c                   5.799(7)
_cell_volume                     111.0
_cod_database_code               5000091
Crystal structure and compression of ruby to 46 kbar
Finger, L W; Hazen, R M; Journal of Applied Physics 49 (1978) 5823–5826; doi:10.1063/1.324598

data_5000092
_publ_section_title
;
Crystal structure and compression of ruby to 46 kbar
;
_journal_name_full               'Journal of Applied Physics'
_journal_page_first              5823
_journal_page_last               5826
_journal_paper_doi               10.1063/1.324598
_journal_volume                  49
_journal_year                    1978
_chemical_formula_analytical     '(Al.996 Cr.004)2 O3'
_chemical_formula_structural     'Al2 O3'
_chemical_formula_sum            'Al2 O3'
_chemical_name_mineral           Corundum
_chemical_name_systematic        'Aluminium oxide - Cr-doped'
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   4.7607(9)
_cell_length_b                   4.7607(9)
_cell_length_c                   12.9947(17)
_cell_volume                     255.1
_database_code_amcsd             0012921
_diffrn_ambient_pressure         100
_exptl_crystal_density_diffrn    3.983
_refine_ls_R_factor_all          0.03
_cod_original_sg_symbol_H-M      'R -3 c H'
_cod_database_code               5000092
Crystal structures of aragonite, strontianite, and witherite
de Villiers, J. P. R.; American Mineralogist 56 (1971) 758–767; doi:

data_5000093
_publ_section_title
;
 Crystal structures of aragonite, strontianite, and witherite
;
_journal_coden_ASTM              AMMIAY
_journal_name_full               'American Mineralogist'
_journal_page_first              758
_journal_page_last               767
_journal_volume                  56
_journal_year                    1971
_chemical_formula_sum            'C O3 Sr'
_chemical_name_mineral           Strontianite
_chemical_name_systematic        'Strontium 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'
_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                   5.090(2)
_cell_length_b                   8.358(2)
_cell_length_c                   5.997(4)
_cell_volume                     255.1
_database_code_amcsd             0000234
_exptl_crystal_density_diffrn    3.844
_exptl_crystal_density_meas      3.76
_refine_ls_R_factor_all          0.031
_cod_depositor_comments
;
 Merging entries 5000093 and 9000227. Marking entry 9000227 as a duplicate
 of entry 5000093. Marking entries 5000093 and 9000227 as being related
 to AMCSD 0000234.

 Antanas Vaitkus,
 2018-07-06
;
_cod_database_code               5000093