LMucko/crystallography-open-database huggingface dataset:
Refinement of the Crystal Structure of Apophyllite I. X-ray Diffraction
Colville, A A; Anderson, C P; American Mineralogist 56 (1971) 1222–1233; doi:

data_5000230
_publ_section_title
;
Refinement of the Crystal Structure of Apophyllite I. X-ray Diffraction
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1222
_journal_page_last               1233
_journal_volume                  56
_journal_year                    1971
_chemical_formula_structural     'Na.16 K.84 Ca4 Si8 O20 F (H2 O)8'
_chemical_formula_sum            'Ca4 F H16 K0.84 Na0.16 O28 Si8'
_chemical_name_mineral           'Variscite 1O, Apophyllite'
_chemical_name_systematic        'Aluminium phosphate(V) dihydrate'
_space_group_IT_number           128
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      128
_symmetry_space_group_name_Hall  '-P 4 2n'
_symmetry_space_group_name_H-M   'P 4/m n c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.965(2)
_cell_length_b                   8.965(2)
_cell_length_c                   15.768(2)
_cell_volume                     1267.3
_cod_original_formula_sum        'H16 Ca4 F K.84 Na.16 O28 Si8'
_cod_database_code               5000230
The crystal structure of Carletonite, K Na4 Ca4 Si8 O18 (C O3)4 F.5 (O H).5) H2 O, a double-sheet silicate
Chao, G Y; American Mineralogist 57 (1972) 765–778; doi:

data_5000231
_publ_section_title
;
The crystal structure of Carletonite, K Na4 Ca4 Si8 O18 (C O3)4 F.5 (O
H).5) H2 O, a double-sheet silicate
;
_journal_name_full               'American Mineralogist'
_journal_page_first              765
_journal_page_last               778
_journal_volume                  57
_journal_year                    1972
_chemical_formula_analytical
;
K.74 Na3.56 Ca3.74 Mg.03 Si7.89 Al.11 O18 (C O3)3.65 (F.41 (O H).74)
(H2 O)2.05
;
_chemical_formula_sum
'Al0.11 Ca3.76 F0.41 H4.03 K0.882 Na3.65 O31.51 Si7.75'
_chemical_name_mineral           Carletonite
_chemical_name_systematic
;
Aluminium calcium potassium sodium silicate carbonate fluoride
hydroxide hydrate *
;
_space_group_IT_number           127
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      127
_symmetry_space_group_name_Hall  '-P 4 2ab'
_symmetry_space_group_name_H-M   'P 4/m b m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.178(3)
_cell_length_b                   13.178
_cell_length_c                   16.69499(400)
_cell_volume                     2899.2
_exptl_crystal_density_meas      2.45(1)
_refine_ls_R_factor_all          0.0368
_cod_original_formula_sum
;
H4.03 Al.11 Ca3.76 F.41 K.882 Na3.65 O31.51 Si7.75
;
_cod_database_code               5000231
Refinemente of the crystal structure of Hardystonite, Ca2 Zn Si2 O7
Louisnathan, S J; Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) 130 (1969) 427–437; doi:

data_5000232
_publ_section_title
;
Refinemente of the crystal structure of Hardystonite, Ca2 Zn Si2 O7
;
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first              427
_journal_page_last               437
_journal_volume                  130
_journal_year                    1969
_chemical_formula_sum            'Ca2 O7 Si2 Zn'
_chemical_name_mineral           Hardystonite
_chemical_name_systematic        'Dicalcium zinc disilicate'
_space_group_IT_number           113
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      113
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.8279(10)
_cell_length_b                   7.8279(10)
_cell_length_c                   5.0138(6)
_cell_volume                     307.2
_exptl_crystal_density_meas      3.4
_refine_ls_R_factor_all          0.053
_cod_database_code               5000232
High-temperature crystal chemistry of acmite, diopside, hedenbergite, jadeite, spodumene, and ureyite
Cameron, M.; Sueno, S.; Prewitt, C. T.; Papike, J. J.; American Mineralogist 58 (1973) 594–618; doi:

data_5000233
_publ_section_title
;
 High-temperature crystal chemistry of acmite, diopside, hedenbergite,
 jadeite, spodumene, and ureyite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              594
_journal_page_last               618
_journal_volume                  58
_journal_year                    1973
_chemical_formula_analytical
;
(Na.98 Ca.02) (Al.99 Mg.01) (Si1.99 Fe.01) O6
;
_chemical_formula_structural     'Na Al (Si2 O6)'
_chemical_formula_sum            'Al Na O6 Si2'
_chemical_name_mineral           Jadeite
_chemical_name_systematic        'Sodium aluminium catena-disilicate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.56(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.423(1)
_cell_length_b                   8.564(1)
_cell_length_c                   5.223(1)
_cell_volume                     401.8
_diffrn_ambient_temperature      297.15
_exptl_crystal_density_meas      3.3
_refine_ls_R_factor_all          0.036
_cod_duplicate_entry             9000342
_cod_database_code               5000233
Diarrhetic shellfish toxins
Yasumoto, T.; Murata, M.; Oshima, Y.; Sano, M.; Matsumoto, G. K.; Clardy, J.; Tetrahedron 41 (1985) 1019–1025; doi:10.1016/S0040-4020(01)96469-5

data_5000234
_publ_section_title
;
 Diarrhetic shellfish toxins
;
_journal_issue                   6
_journal_name_full               Tetrahedron
_journal_page_first              1019
_journal_page_last               1025
_journal_paper_doi               10.1016/S0040-4020(01)96469-5
_journal_volume                  41
_journal_year                    1985
_chemical_formula_sum            'C47 H76 O18'
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.78(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.551(5)
_cell_length_b                   6.219(7)
_cell_length_c                   25.350(3)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               5000234
Total Synthesis of Brevetoxin B. 3. Final Strategy and Completion
Nicolaou, K. C.; Rutjes, F. P. J. T.; Theodorakis, E. A.; Tiebes, J.; Sato, M.; Untersteller, E.; Journal of the American Chemical Society 117 (1995) 10252–10263; doi:10.1021/ja00146a010

data_5000235
_publ_section_title
;
 Total Synthesis of Brevetoxin B. 3. Final Strategy and Completion
;
_journal_issue                   41
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10252
_journal_page_last               10263
_journal_paper_doi               10.1021/ja00146a010
_journal_volume                  117
_journal_year                    1995
_chemical_formula_sum            'C50 H70 O14'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.13(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.559(3)
_cell_length_b                   14.263(3)
_cell_length_c                   13.739(1)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               5000235
The absolute stereochemistry of the New Zealand shellfish toxin gymnodimine
Stewart, Michael; Blunt, John W.; Munro, Murray H. G.; Robinson, Ward T.; Hannah, Donald J.; Tetrahedron Letters 38 (1997) 4889–4890; doi:10.1016/S0040-4039(97)01050-2

data_5000236
_publ_section_title
;
 The absolute stereochemistry of the New Zealand shellfish toxin gymnodimine
;
_journal_issue                   27
_journal_name_full               'Tetrahedron Letters'
_journal_page_first              4889
_journal_page_last               4890
_journal_paper_doi               10.1016/S0040-4039(97)01050-2
_journal_volume                  38
_journal_year                    1997
_chemical_formula_sum            'C45 H56 Br N O5'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.424(7)
_cell_length_b                   17.236(12)
_cell_length_c                   23.64(2)
_cod_original_formula_sum        'C45 H56 Br1 N1 O5'
_cod_database_code               5000236
Metal Complexes of Marine Peptide Metabolites: A Novel Ag~4~ Cluster
Wipf, Peter; Venkatraman, Srikanth; Miller, Chris P.; Geib, Steven J.; Angewandte Chemie, International Edition 33 (1994) 1516–1518; doi:10.1002/anie.199415161

data_5000237
_publ_section_title
;
 Metal Complexes of Marine Peptide Metabolites: A Novel Ag~4~ Cluster
;
_journal_issue                   14
_journal_name_full               'Angewandte Chemie, International Edition'
_journal_page_first              1516
_journal_page_last               1518
_journal_paper_doi               10.1002/anie.199415161
_journal_volume                  33
_journal_year                    1994
_chemical_formula_sum            'C54 H94 Ag4 Cl4 N12 O33'
_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                   13.739(3)
_cell_length_b                   20.864(5)
_cell_length_c                   28.778(6)
_cod_database_code               5000237
The molecular structure of firefly D-(‒)-luciferin: A single crystal X-ray analysis
Blank, G. E.; Pletcher, J.; Sax, M.; Biochemical and Biophysical Research Communications 42 (1971) 583–588; doi:10.1016/0006-291X(71)90411-6

data_5000238
_publ_section_title
;
 The molecular structure of firefly D-(--)-luciferin: A single crystal
 X-ray analysis
;
_journal_issue                   3
_journal_name_full
'Biochemical and Biophysical Research Communications'
_journal_page_first              583
_journal_page_last               588
_journal_paper_doi               10.1016/0006-291X(71)90411-6
_journal_volume                  42
_journal_year                    1971
_chemical_formula_sum            'C11 H8 N2 O3 S2'
_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                   9.248
_cell_length_b                   22.97
_cell_length_c                   5.331
_cod_database_code               5000238
Honulactones: New Bishomoscalarane Sesterterpenes from the Indonesian Sponge Strepsichordaia aliena
Jiménez, Jorge I.; Yoshida, Wesley Y.; Scheuer, Paul J.; Lobkovsky, Emil; Clardy, Jon; Kelly, Michelle; Journal of Organic Chemistry 65 (2000) 6837–6840; doi:10.1021/jo991924b

data_5000239
_publ_section_title
;
 Honulactones: New Bishomoscalarane Sesterterpenes from the
 Indonesian Sponge Strepsichordaia aliena
;
_journal_issue                   21
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6837
_journal_page_last               6840
_journal_paper_doi               10.1021/jo991924b
_journal_volume                  65
_journal_year                    2000
_chemical_formula_sum            'C33 H50 O7'
_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                   7.5059(1)
_cell_length_b                   14.1990(3)
_cell_length_c                   28.7786(1)
_cod_database_code               5000239
Bioactive marine metabolites. Part 16. Calyculin A. A novel antitumor metabolite from the marine sponge Discodermia calyx
Kato, Yuko; Fusetani, Nobuhiro; Matsunaga, Shigeki; Hashimoto, Kanehisa; Fujita, Shigeo; Furuya, Toshio; Journal of the American Chemical Society 108 (1986) 2780–2781; doi:10.1021/ja00270a061

data_5000240
_publ_section_title
;
 Bioactive marine metabolites. Part 16. Calyculin A. A novel antitumor
 metabolite from the marine sponge Discodermia calyx
;
_journal_issue                   10
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2780
_journal_page_last               2781
_journal_paper_doi               10.1021/ja00270a061
_journal_volume                  108
_journal_year                    1986
_chemical_formula_sum            'C50 H81 N4 O15 P'
_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                   18.173(3)
_cell_length_b                   20.138(4)
_cell_length_c                   15.574(3)
_cod_original_formula_sum        'C50 H81 N4 O15 P1'
_cod_database_code               5000240
Manzamine A, a novel antitumor alkaloid from a sponge
Sakai, Ryuichi; Higa, Tatsuo; Jefford, Charles W.; Bernardinelli, Gerald; Journal of the American Chemical Society 108 (1986) 6404–6405; doi:10.1021/ja00280a055

data_5000241
_publ_section_title
;
 Manzamine A, a novel antitumor alkaloid from a sponge
;
_journal_issue                   20
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6404
_journal_page_last               6405
_journal_paper_doi               10.1021/ja00280a055
_journal_volume                  108
_journal_year                    1986
_chemical_formula_sum            'C36 H45 Cl N4 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                   12.989(3)
_cell_length_b                   15.267(5)
_cell_length_c                   15.890(3)
_cod_original_formula_sum        'C36 H45 Cl1 N4 O1'
_cod_database_code               5000241
Keramamine-A and -B, novel antimicrobial alkaloids from the Okinawan marine Pellina sponge sp.
Nakamura, Hideshi; Deng, Shongzhi; Kobayashi, Jun'ichi; Ohizumi, Yasushi; Tomotake, Yasuko; Matsuzaki, Takao; Hirata, Yoshimasa; Tetrahedron Letters 28 (1987) 621–624; doi:10.1016/S0040-4039(00)95796-4

data_5000242
_publ_section_title
;
 Keramamine-A and -B, novel antimicrobial alkaloids from the
 Okinawan marine Pellina sponge sp.
;
_journal_issue                   6
_journal_name_full               'Tetrahedron Letters'
_journal_page_first              621
_journal_page_last               624
_journal_paper_doi               10.1016/S0040-4039(00)95796-4
_journal_volume                  28
_journal_year                    1987
_chemical_formula_sum            'C36 H45 Cl N4 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                   15.242(7)
_cell_length_b                   15.885(8)
_cell_length_c                   12.954(6)
_cod_original_formula_sum        'C36 H45 Cl1 N4 O1'
_cod_database_code               5000242
Annulins A and B, metabolites of the marine hydroid Garveia annulata
Fahy, Eoin; Andersen, Raymond J.; Xu, Chang Fu; Clardy, Jon; The Journal of Organic Chemistry 51 (1986) 5145–5148; doi:10.1021/jo00376a017

data_5000243
_publ_section_title
;
 Annulins A and B, metabolites of the marine hydroid Garveia annulata
;
_journal_issue                   26
_journal_name_full               'The Journal of Organic Chemistry'
_journal_page_first              5145
_journal_page_last               5148
_journal_paper_doi               10.1021/jo00376a017
_journal_volume                  51
_journal_year                    1986
_chemical_formula_sum            'C19 H20 O7'
_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                74.78(2)
_cell_angle_beta                 82.51(3)
_cell_angle_gamma                89.59(2)
_cell_formula_units_Z            2
_cell_length_a                   5.635(2)
_cell_length_b                   10.530(2)
_cell_length_c                   15.448(5)
_cod_database_code               5000243
X-Ray crystal structure of ascidiacyclamide, a cytotoxic cyclic peptide from ascidian
Ishida, Toshimasa; Inoue, Masatoshi; Hamada, Yasumasa; Kato, Shinji; Shioiri, Takayuki; Journal of the Chemical Society, Chemical Communications  (1987) 370–371; doi:10.1039/C39870000370

data_5000244
_publ_section_title
;
 X-Ray crystal structure of ascidiacyclamide, a cytotoxic cyclic peptide
 from ascidian
;
_journal_issue                   5
_journal_name_full
;
 Journal of the Chemical Society, Chemical Communications
;
_journal_page_first              370
_journal_page_last               371
_journal_paper_doi               10.1039/C39870000370
_journal_year                    1987
_chemical_formula_sum            'C48 H64 N8 O6 S2'
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.13(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.909(6)
_cell_length_b                   13.150(6)
_cell_length_c                   12.754(5)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               5000244
Trunculins A and B, norsesterterpene cyclic peroxides from a marine sponge, Latrunculia brevis
Capon, Robert J.; MacLeod, John K.; Willis, Anthony C.; Journal of Organic Chemistry 52 (1987) 339–342; doi:10.1021/jo00379a004

data_5000245
_publ_section_title
;
 Trunculins A and B, norsesterterpene cyclic peroxides from a marine sponge,
 Latrunculia brevis
;
_journal_issue                   3
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              339
_journal_page_last               342
_journal_paper_doi               10.1021/jo00379a004
_journal_volume                  52
_journal_year                    1987
_chemical_formula_sum            'C25 H40 O5'
_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                 114.56(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.553(1)
_cell_length_b                   9.759(1)
_cell_length_c                   11.900(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               5000245
Manzamine B and C, two novel alkaloids from the sponge haliclona sp.
Sakai, Ryuichi; Kohmoto, Shigeo; Higa, Tatsuo; Jefford, Charles W.; Bernardinelli, Gérald; Tetrahedron Letters 28 (1987) 5493–5496; doi:10.1016/S0040-4039(00)96762-5

data_5000246
_publ_section_title
;
 Manzamine B and C, two novel alkaloids from the sponge haliclona sp.
;
_journal_issue                   45
_journal_name_full               'Tetrahedron Letters'
_journal_page_first              5493
_journal_page_last               5496
_journal_paper_doi               10.1016/S0040-4039(00)96762-5
_journal_volume                  28
_journal_year                    1987
_chemical_formula_sum            'C36 H46 N4 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                   8.4315(8)
_cell_length_b                   9.3312(8)
_cell_length_c                   38.353(2)
_cod_original_formula_sum        'C36 H46 N4 O1'
_cod_database_code               5000246
The Structures of Amphidinolide B Isomers: Strongly Cytotoxic Macrolides Produced by a Free-Swimming Dinoflagellate, Amphidinium sp
Bauer, Ines; Maranda, Lucie; Shimizu, Yuzuru; Peterson, Russell W.; Cornell, Laurie; Steiner, Jorge Rios; Clardy, Jon; Journal of the American Chemical Society 116 (1994) 2657–2658; doi:10.1021/ja00085a071

data_5000247
_publ_section_title
;
 The Structures of Amphidinolide B Isomers: Strongly Cytotoxic Macrolides
 Produced by a Free-Swimming Dinoflagellate, Amphidinium sp
;
_journal_issue                   6
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2657
_journal_page_last               2658
_journal_paper_doi               10.1021/ja00085a071
_journal_volume                  116
_journal_year                    1994
_chemical_formula_sum            'C38 H62 O8'
_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                   11.417(7)
_cell_length_b                   15.220(4)
_cell_length_c                   22.486(6)
_cod_database_code               5000247