LMucko/crystallography-open-database huggingface dataset:
Refinement and comparison of the crystal structures of a dolomite and of an Fe-rich ankerite
Beran, A.; Zemann, J.; TMPM, Tschermaks Mineralogische und Petrographische Mitteilungen 24 (1977) 279–286; doi:10.1007/BF01081130

data_5000116
_publ_section_title
;
 Refinement and comparison of the crystal structures of a dolomite and of
 an Fe-rich ankerite
;
_journal_coden_ASTM              TTMMDZ
_journal_issue                   4
_journal_name_full
;
 TMPM, Tschermaks Mineralogische und Petrographische Mitteilungen
;
_journal_page_first              279
_journal_page_last               286
_journal_paper_doi               10.1007/BF01081130
_journal_volume                  24
_journal_year                    1977
_chemical_compound_source        'from Oberdorf, Styria, Austria'
_chemical_formula_analytical     'Ca (Mg0.94 Fe0.05 Mn0.01) (C O3)2'
_chemical_formula_structural     'Ca Mg (C O3)2'
_chemical_formula_sum            'C2 Ca Mg O6'
_chemical_name_mineral           Dolomite
_chemical_name_systematic        'Calcium magnesium carbonate'
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   4.812(1)
_cell_length_b                   4.812(1)
_cell_length_c                   16.020(3)
_cell_volume                     321.3
_refine_ls_R_factor_all          0.029
_cod_duplicate_entry             1200014
_cod_depositor_comments
;
 Merging entries 1200014, 5000116 and 9009592. Marking entries 5000116 and
 9009592 as duplicates of entry 1200014. Marking entries 1200014, 5000116 and
 9009592 as being related to AMCSD entry 0015666.

 Antanas Vaitkus,
 2018-07-06
;
_cod_original_sg_symbol_H-M      'R -3 H'
_cod_database_code               5000116
Über Chalkogenolate. 187. Untersuchungen über Salze der Pyruvinsäure 2. Kristallstruktur von Kaliumpyruvat, Neubestimmung der Struktur von Natriumpyruvat
Rach, W.; Kiel, G.; Gattow, G.; Zeitschrift für anorganische und allgemeine Chemie 563 (1988) 87–95; doi:10.1002/zaac.19885630113

data_5000117
_publ_section_title
;
 \"Uber Chalkogenolate. 187. Untersuchungen \"uber Salze der Pyruvins\"aure
 2. Kristallstruktur von Kaliumpyruvat, Neubestimmung der Struktur
 von Natriumpyruvat
;
_journal_issue                   1
_journal_name_full
;
 Zeitschrift f\"ur anorganische und allgemeine Chemie
;
_journal_page_first              87
_journal_page_last               95
_journal_paper_doi               10.1002/zaac.19885630113
_journal_volume                  563
_journal_year                    1988
_chemical_formula_sum            'C3 H3 K O3'
_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                 90.88(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.027(2)
_cell_length_b                   5.835(2)
_cell_length_c                   4.004(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C3 H3 K1 O3'
_cod_database_code               5000117
Araki, T.; Memoirs of the College of Science, University of Kyoto, Series B 24 (1957) 155–160; doi:

data_5000118
_journal_name_full
;
Memoirs of the College of Science, University of Kyoto, Series B
;
_journal_page_first              155
_journal_page_last               160
_journal_volume                  24
_journal_year                    1957
_chemical_name_mineral           Wulfenite
_chemical_name_systematic        'Lead molybdate'
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.47(1)
_cell_length_b                   5.47(1)
_cell_length_c                   12.18(2)
_cell_volume                     364.4
_exptl_crystal_density_meas      6.7
_refine_ls_R_factor_all          0.2
_cod_original_sg_symbol_H-M      'I 41/a Z'
_cod_database_code               5000118
The structure of zircon: A comparison with garnet
Robinson, K.; Gibbs, G. V.; Ribbe, P. H.; American Mineralogist 56 (1971) 782–790; doi:

data_5000119
_publ_section_title
;
 The structure of zircon: A comparison with garnet
;
_journal_name_full               'American Mineralogist'
_journal_page_first              782
_journal_page_last               790
_journal_volume                  56
_journal_year                    1971
_chemical_formula_sum            'Zr Si O4'
_chemical_name_mineral           Zircon
_chemical_name_systematic        'Zirconium silicate'
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.607(1)
_cell_length_b                   6.607(1)
_cell_length_c                   5.982(1)
_cell_volume                     261.1
_database_code_amcsd             0000237
_exptl_crystal_density_diffrn    4.663
_refine_ls_R_factor_all          0.019
_cod_original_sg_symbol_H-M      'I 41/a m d Z'
_cod_database_code               5000119
Thermal movement of atoms in the spinel structure.
Yamanaka, T; Kobutsugaku Zasshi (= Journal of the Mineralogical Society of Japan) 16 (1983) 221–231; doi:

data_5000120
_publ_section_title
;
Thermal movement of atoms in the spinel structure.
;
_journal_name_full
;
Kobutsugaku Zasshi (= Journal of the Mineralogical Society of Japan)
;
_journal_page_first              221
_journal_page_last               231
_journal_volume                  16
_journal_year                    1983
_chemical_formula_structural     'Mg Al2 O4'
_chemical_formula_sum            'Al2 Mg O4'
_chemical_name_mineral           Spinel
_chemical_name_systematic        'Magnesium dialuminium oxide'
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F 4d 2 3 -1d'
_symmetry_space_group_name_H-M   'F d -3 m :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.2065(12)
_cell_length_b                   8.2065(12)
_cell_length_c                   8.2065(12)
_cell_volume                     552.7
_refine_ls_R_factor_all          0.025
_cod_original_sg_symbol_H-M      'F d -3 m S'
_cod_database_code               5000120
The crystal chemistry of the silicate garnets
Novak, G. A.; Gibbs, G. V.; American Mineralogist 56 (1971) 791–823; doi:

data_5000121
_publ_section_title
;
 The crystal chemistry of the silicate garnets
;
_journal_name_full               'American Mineralogist'
_journal_page_first              791
_journal_page_last               823
_journal_volume                  56
_journal_year                    1971
_chemical_name_mineral           Andradite
_chemical_name_systematic
;
Calcium magnesium manganese iron aluminium silicate *
;
_space_group_IT_number           230
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      230
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.058(1)
_cell_length_b                   12.058(1)
_cell_length_c                   12.058(1)
_cell_volume                     1753.2
_refine_ls_R_factor_all          0.037
_cod_database_code               5000121
Conformational features of acyclonucleosides: structure of acyclovir, an antiherpes agent
Birnbaum, George I.; Cygler, Miroslaw; Shugar, David; Canadian Journal of Chemistry 62 (1984) 2646–2652; doi:10.1139/v84-449

data_5000122
_publ_section_title
;
 Conformational features of acyclonucleosides: structure of acyclovir,
 an antiherpes agent
;
_journal_issue                   12
_journal_name_full               'Canadian Journal of Chemistry'
_journal_page_first              2646
_journal_page_last               2652
_journal_paper_doi               10.1139/v84-449
_journal_volume                  62
_journal_year                    1984
_chemical_formula_sum            'C8 H12.32 N5 O3.66'
_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                 95.16(1)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   25.459(1)
_cell_length_b                   11.282(1)
_cell_length_c                   10.768(1)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               5000122
Azidothymidine: crystal structure and possible functional role of the azido group
Camerman, A.; Mastropaolo, D.; Camerman, N.; Proceedings of the National Academy of Sciences of the United States of America 84 (1987) 8239–8242; doi:

data_5000123
_publ_section_title
;
 Azidothymidine: crystal structure and possible functional role of the
 azido group
;
_journal_issue                   23
_journal_name_full
;
 Proceedings of the National Academy of Sciences of the
 United States of America
;
_journal_page_first              8239
_journal_page_last               8242
_journal_volume                  84
_journal_year                    1987
_chemical_formula_sum            'C10 H13 N5 O4'
_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                 94.30(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.711(1)
_cell_length_b                   11.996(2)
_cell_length_c                   17.664(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               5000123
Conformational Analysis and a Crystal Structure of Bupropion, an Antidepressant with Dopamine Reuptake Blocking Activity
Froimowitz, M.; George, C.; Journal of Chemical Information and Modeling 38 (1998) 506–510; doi:10.1021/ci980401m

data_5000124
_publ_section_title
;
 Conformational Analysis and a Crystal Structure of Bupropion,
 an Antidepressant with Dopamine Reuptake Blocking Activity
;
_journal_issue                   3
_journal_name_full
'Journal of Chemical Information and Modeling'
_journal_page_first              506
_journal_page_last               510
_journal_paper_doi               10.1021/ci980401m
_journal_volume                  38
_journal_year                    1998
_chemical_formula_sum            'C14 H22 Cl2 N O1.5'
_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                94.58(1)
_cell_angle_beta                 101.49(1)
_cell_angle_gamma                90.15(1)
_cell_formula_units_Z            2
_cell_length_a                   7.571(1)
_cell_length_b                   9.310(1)
_cell_length_c                   11.687(1)
_cod_original_formula_sum        'C14 H22 Cl2 N1 O1.5'
_cod_database_code               5000124
The isolation and X-ray crystal structure of an adduct formed between 18-crown-6 and cisplatin
Alston, David R.; Stoddart, J. Fraser; Williams, David J.; Journal of the Chemical Society, Chemical Communications  (1985) 532–533; doi:10.1039/C39850000532

data_5000125
_publ_section_title
;
 The isolation and X-ray crystal structure of an adduct formed between
 18-crown-6 and cisplatin
;
_journal_issue                   9
_journal_name_full
;
 Journal of the Chemical Society, Chemical Communications
;
_journal_page_first              532
_journal_page_last               533
_journal_paper_doi               10.1039/C39850000532
_journal_year                    1985
_chemical_formula_sum            'C20 H54 Cl4 N6 O8 Pt2'
_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                87.10(3)
_cell_angle_beta                 84.24(3)
_cell_angle_gamma                69.76(3)
_cell_formula_units_Z            1
_cell_length_a                   8.821(3)
_cell_length_b                   10.133(4)
_cell_length_c                   11.065(4)
_cod_database_code               5000125
Stereochemical basis of anticonvulsant drug action. II. Molecular structure of diazepam
Camerman, Arthur; Camerman, Norman; Journal of the American Chemical Society 94 (1972) 268–272; doi:10.1021/ja00756a047

data_5000126
_publ_section_title
;
 Stereochemical basis of anticonvulsant drug action.
 II. Molecular structure of diazepam
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              268
_journal_page_last               272
_journal_paper_doi               10.1021/ja00756a047
_journal_volume                  94
_journal_year                    1972
_chemical_formula_sum            'C16 H13 Cl N2 O'
_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                 90.01(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9284(41)
_cell_length_b                   13.3537(68)
_cell_length_c                   7.9763(17)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C16 H13 Cl1 N2 O1'
_cod_database_code               5000126
Solid-State Investigations of Erythromycin A Dihydrate: Structure, NMR Spectroscopy, and Hygroscopicity
Stephenson, Gregory A.; Stowell, Oseph G.; Toma, Pascal H.; Pfeiffer, Ralph R.; Byrn, Stephen R.; Journal of Pharmaceutical Sciences 86 (1997) 1239–1244; doi:10.1021/js9701667

data_5000127
_publ_section_title
;
 Solid-State Investigations of Erythromycin A Dihydrate: Structure,
 NMR Spectroscopy, and Hygroscopicity
;
_journal_issue                   11
_journal_name_full               'Journal of Pharmaceutical Sciences'
_journal_page_first              1239
_journal_page_last               1244
_journal_paper_doi               10.1021/js9701667
_journal_volume                  86
_journal_year                    1997
_chemical_formula_sum            'C37 H71 N O15'
_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                   9.1829(8)
_cell_length_b                   9.6316(7)
_cell_length_c                   47.151(13)
_cod_original_formula_sum        'C37 H71 N1 O15'
_cod_database_code               5000127
Molecular structure of fluoxetine hydrochloride, a highly selective serotonin-uptake inhibitor
Robertson, David W.; Jones, Noel D.; Swartzendruber, John K.; Yang, Kuo S.; Wong, David T.; Journal of Medicinal Chemistry 31 (1988) 185–189; doi:10.1021/jm00396a030

data_5000128
_publ_section_title
;
 Molecular structure of fluoxetine hydrochloride, a highly selective
 serotonin-uptake inhibitor
;
_journal_issue                   1
_journal_name_full               'Journal of Medicinal Chemistry'
_journal_page_first              185
_journal_page_last               189
_journal_paper_doi               10.1021/jm00396a030
_journal_volume                  31
_journal_year                    1988
_chemical_formula_sum            'C17 H19 Cl F3 N O'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.457(2)
_cell_length_b                   10.387(2)
_cell_length_c                   32.345(6)
_cod_original_formula_sum        'C17 H19 Cl1 F3 N1 O1'
_cod_database_code               5000128
Molecular Structure of LSD
Baker, R. W.; Chothia, C.; Pauling, P.; Weber, H. P.; Science 178 (1972) 614–615; doi:10.1126/science.178.4061.614

data_5000129
_publ_section_title
;
 Molecular Structure of LSD
;
_journal_issue                   4061
_journal_name_full               Science
_journal_page_first              614
_journal_page_last               615
_journal_paper_doi               10.1126/science.178.4061.614
_journal_volume                  178
_journal_year                    1972
_chemical_formula_sum            'C27 H32 I N3 O4'
_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                 115.53(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.21(2)
_cell_length_b                   7.65(1)
_cell_length_c                   13.24(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C27 H32 I1 N3 O4'
_cod_database_code               5000129
Ecstasy: 3,4-Methylenedioxymethamphetamine (MDMA)
Morimoto, Bruce H.; Lovell, Scott; Kahr, Bart; Acta Crystallographica Section C 54 (1998) 229–231; doi:10.1107/S0108270197012390

data_5000130
_publ_section_title
;
 Ecstasy: 3,4-Methylenedioxymethamphetamine (MDMA)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              229
_journal_page_last               231
_journal_paper_doi               10.1107/S0108270197012390
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C11 H16 Cl N 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                   9.3482(2)
_cell_length_b                   7.0493(3)
_cell_length_c                   18.0924(7)
_cod_duplicate_entry             2006985
_cod_original_formula_sum        'C11 H16 Cl1 N1 O2'
_cod_database_code               5000130
The crystal and molecular structure of 6-mercaptopurine monohydrate
Sletten, E.; Sletten, J.; Jensen, L. H.; Acta Crystallographica Section B 25 (1969) 1330–1338; doi:10.1107/S0567740869004018

data_5000131
_publ_section_title
;
 The crystal and molecular structure of 6-mercaptopurine monohydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1330
_journal_page_last               1338
_journal_paper_doi               10.1107/S0567740869004018
_journal_volume                  25
_journal_year                    1969
_chemical_formula_sum            'C5 H6 N4 O S'
_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                 101.64(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.294(2)
_cell_length_b                   7.732(1)
_cell_length_c                   12.379(1)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C5 H6 N4 O1 S1'
_cod_database_code               5000131
Tsoucaris, D.; de Rango, C.; Tsoucaris, G.; Zelwer, C.; Parthasarathy, R.; Cole, F. E.; Crystal Structure Communications 2 (1973) 193–; doi:

data_5000132
_journal_name_full               'Crystal Structure Communications'
_journal_page_first              193
_journal_volume                  2
_journal_year                    1973
_chemical_formula_sum            'C11 H18 Cl N O3'
_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                 103.59(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   38.767(8)
_cell_length_b                   5.146(1)
_cell_length_c                   13.023(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C11 H18 Cl1 N1 O3'
_cod_database_code               5000132
Structures of morphine methyl iodide monohydrate, (C~18~H~22~NO~3~)^+^.I^-^.H~2~O, and di(morphine) dihydrogensulfate pentahydrate, 2(C~17~H~20~NO~3~)^+^.SO~4~^2-^.5H~2~O
Wongweichintana, C.; Holt, E. M.; Purdie, N.; Acta Crystallographica Section C 40 (1984) 1486–1490; doi:10.1107/S0108270184008453

data_5000133
_publ_section_title
;
 Structures of morphine methyl iodide monohydrate,
 (C~18~H~22~NO~3~)^+^.I^-^.H~2~O, and di(morphine) dihydrogensulfate
 pentahydrate, 2(C~17~H~20~NO~3~)^+^.SO~4~^2-^.5H~2~O
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1486
_journal_page_last               1490
_journal_paper_doi               10.1107/S0108270184008453
_journal_volume                  40
_journal_year                    1984
_chemical_formula_sum            'C18 H24 I N 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                   9.574(1)
_cell_length_b                   10.614(2)
_cell_length_c                   17.549(4)
_cod_original_formula_sum        'C18 H24 I1 N1 O4'
_cod_database_code               5000133
Foresti Serantoni, E.; Krajewski, A.; Mongiorgi, R.; Riva di Sanseverino, L.; R., Cameroni; Crystal Structure Communications 4 (1975) 189–; doi:

data_5000134
_journal_name_full               'Crystal Structure Communications'
_journal_page_first              189
_journal_volume                  4
_journal_year                    1975
_chemical_formula_sum            'C21 H30 O2'
_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                   6.252(2)
_cell_length_b                   12.592(3)
_cell_length_c                   22.488(2)
_cod_database_code               5000134