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_1200014
_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_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_original_formula_sum        'Ca Mg O6'
_cod_database_code               1200014
The Preparation of η Alumina and its Structure
Shirasuka, K.; Yanagida, H.; Yamaguchi, G.; Journal of the Ceramic Association, Japan 84 (1976) 610–613; doi:10.2109/jcersj1950.84.976_610

data_1200015
_publ_section_title
;
 The Preparation of \h Alumina and its Structure
;
_journal_coden_ASTM              YGKSA4
_journal_issue                   976
_journal_name_full               'Journal of the Ceramic Association, Japan'
_journal_page_first              610
_journal_page_last               613
_journal_paper_doi               10.2109/jcersj1950.84.976_610
_journal_volume                  84
_journal_year                    1976
_chemical_formula_structural     'Al2.66 O4'
_chemical_formula_sum            'Al2.66 O4'
_chemical_name_systematic        'Aluminium oxide - \h'
_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                   7.906
_cell_length_b                   7.906
_cell_length_c                   7.906
_cell_volume                     494.2
_exptl_crystal_density_meas      3.66
_refine_ls_R_factor_all          0.06
_cod_original_sg_symbol_H-M      'F d -3 m S'
_cod_database_code               1200015
Refinement of the crystal structure of gibbsite, Al (O H)3
Saalfeld, H; Wedde, M; Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) 139 (1974) 129–135; doi:

data_1200016
_publ_section_title
;
Refinement of the crystal structure of gibbsite, Al (O H)3
;
_journal_coden_ASTM              ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, 
Kristallchemie (-144,1977)
;
_journal_page_first              129
_journal_page_last               135
_journal_volume                  139
_journal_year                    1974
_chemical_compound_source        'Langesundfjord, Norway'
_chemical_formula_structural     'Al (O H)3'
_chemical_formula_sum            'Al H3 O3'
_chemical_name_mineral           Gibbsite
_chemical_name_systematic        'Aluminium hydroxide'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 94.54(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.684(1)
_cell_length_b                   5.078(1)
_cell_length_c                   9.736(2)
_cell_volume                     428.0
_database_code_amcsd             0010761
_exptl_crystal_density_diffrn    2.421
_exptl_crystal_density_meas      2.4
_refine_ls_R_factor_all          0.032
_cod_original_formula_sum        'H3 Al O3'
_cod_database_code               1200016
Ueber die Kristallstruktur des Graphits
Hassel, O; Zeitschrift fuer Physik 25 (1924) 317–337; doi:10.1007/BF01327534

data_1200017
_publ_section_title
;
  Ueber die Kristallstruktur des Graphits
;
_journal_coden_ASTM              ZEPYAA
_journal_name_full
;
 Zeitschrift fuer Physik
;
_journal_page_first              317
_journal_page_last               337
_journal_paper_doi               10.1007/BF01327534
_journal_volume                  25
_journal_year                    1924
_chemical_compound_source        'from Kropfm}hl, Bavaria'
_chemical_formula_structural     C
_chemical_formula_sum            C
_chemical_name_mineral           'Graphite 2H'
_chemical_name_systematic        Carbon
_space_group_IT_number           186
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   2.47
_cell_length_b                   2.47
_cell_length_c                   6.79
_cell_volume                     35.9
_exptl_crystal_density_meas      2.16
_cod_database_code               1200017
The Structure of Graphite
Lipson, H.; Stokes, A. R.; Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 181 (1942) 101–105; doi:10.1098/rspa.1942.0063

data_1200018
_publ_section_title
;
 The Structure of Graphite
;
_journal_coden_ASTM              PRLAAZ
_journal_issue                   984
_journal_name_full
;
 Proceedings of the Royal Society A: Mathematical, Physical
 and Engineering Sciences
;
_journal_page_first              101
_journal_page_last               105
_journal_paper_doi               10.1098/rspa.1942.0063
_journal_volume                  181
_journal_year                    1942
_chemical_compound_source        'Ceylon, Bavaria'
_chemical_formula_structural     C
_chemical_formula_sum            C
_chemical_name_mineral           'Graphite 3R'
_chemical_name_systematic        Carbon
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3* 2'
_symmetry_space_group_name_H-M   'R -3 m :R'
_audit_creation_date             100-06-21
_audit_creation_method           'generated by RETRIEVE 2.0'
_cell_angle_alpha                39.49
_cell_angle_beta                 39.49
_cell_angle_gamma                39.49
_cell_formula_units_Z            2
_cell_length_a                   3.635
_cell_length_b                   3.635
_cell_length_c                   3.635
_cell_volume                     17.5
_database_code_amcsd             0015334
_exptl_crystal_density_diffrn    2.281
_cod_original_sg_symbol_H-M      'R -3 m R'
_cod_database_code               1200018
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_1200019
_publ_section_title
;
Zinc-blende-Wurtzite polytypism in semiconductors
;
_journal_coden_ASTM              PRBMDO
_journal_issue                   16
_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_structural     C
_chemical_formula_sum            C
_chemical_name_mineral           Lonsdaleite
_chemical_name_systematic        Carbon
_space_group_IT_number           186
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_audit_creation_date             100-06-21
_audit_creation_method           'generated by RETRIEVE 2.0'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   2.49
_cell_length_b                   2.49
_cell_length_c                   4.144
_cell_volume                     22.3
_exptl_crystal_density_meas      3.5
_cod_database_code               1200019
Pyrochlores. VII. The oxides of antimony: an X-ray and Moessbauer study
David J. Steward; Osvald Knop; Conrad Ayasse; F. W. D. Woodhams; Canadian Journal of Chemistry 50 (1972) 690–700; doi:10.1139/v72-106

data_1500001
_publ_section_title
'Pyrochlores. VII. The oxides of antimony: an X-ray and Moessbauer study'
_journal_name_full               'Canadian Journal of Chemistry'
_journal_page_first              690
_journal_page_last               700
_journal_paper_doi               10.1139/v72-106
_journal_volume                  50
_journal_year                    1972
_chemical_formula_sum            'O13 Sb6'
_chemical_name_common            'Antimony Oxide (6/13)'
_space_group_IT_number           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_audit_creation_method           'Crystallographica 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.303
_cell_length_b                   10.303
_cell_length_c                   10.303
_cell_volume                     1093.68
_cod_data_source_file            108994.cif
_cod_data_source_block           AntimonyOxide
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'Sb6 O13'
_cod_database_code               1500001
ZrCl~4~ behavior in acetonitrile. Crystal structure of ZrCl~4~, 2CH~3~CN
Guery, J.; Leblanc, M.; Jacoboni, C.; European Journal of Solid State and Inorganic Chemistry 26 (1989) 289–297; doi:

data_2000001
_publ_section_title
;
 ZrCl~4~ behavior in acetonitrile. Crystal structure of ZrCl~4~, 2CH~3~CN
;
_journal_coden_ASTM              EJSCE5
_journal_issue                   3
_journal_name_full
;
 European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first              289
_journal_page_last               297
_journal_volume                  26
_journal_year                    1989
_chemical_formula_sum            'C4 H6 Cl4 N2 Zr'
_chemical_melting_point          443.15
_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                 99.229(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.1203(2)
_cell_length_b                   13.7779(8)
_cell_length_c                   13.4435(7)
_cell_volume                     1118.947
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.84
_refine_ls_R_factor_gt           0.032
_refine_ls_wR_factor_gt          0.032
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C4 H6 Cl4 N2 Zr1'
_cod_database_code               2000001
Structure of (-)-(6'R)-3',6'-epoxyaurapten
Leblanc, M.; Ferey, G.; Rouessac, F.; Aziz, M.; Acta Crystallographica, Section C: Crystal Structure Communications 44 (1988) 1262–1264; doi:10.1107/S0108270188003403

data_2000002
_publ_section_title
;
 Structure of (-)-(6'R)-3',6'-epoxyaurapten
;
_journal_issue                   7
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              1262
_journal_page_last               1264
_journal_paper_doi               10.1107/S0108270188003403
_journal_volume                  44
_journal_year                    1988
_chemical_formula_sum            'C19 H22 O4'
_chemical_name_common
;
(-)-(6'R)-3',6'-Epoxyaurapten
;
_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                   7.295(3)
_cell_length_b                   14.926(8)
_cell_length_c                   15.160(6)
_cell_volume                     1650.699
_diffrn_ambient_temperature      ?
_exptl_crystal_density_diffrn    1.26
_refine_ls_R_factor_gt           0.035
_refine_ls_wR_factor_gt          0.035
_cod_database_code               2000002
Room-temperature structure of α–β ethylenic sulfoxide C~15~H~18~OS: (-)-4,5-dimethyl-1-p-tolylsulfinyl-1,4-cyclohexadiene
Maignan, C.; Leblanc, M.; Acta Crystallographica, Section C: Crystal Structure Communications 46 (1990) 915–917; doi:10.1107/s0108270189013132

data_2000003
_publ_section_title
;
 Room-temperature structure of \a--\b ethylenic sulfoxide C~15~H~18~OS:
 (-)-4,5-dimethyl-1-p-tolylsulfinyl-1,4-cyclohexadiene
;
_journal_issue                   5
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              915
_journal_page_last               917
_journal_paper_doi               10.1107/s0108270189013132
_journal_volume                  46
_journal_year                    1990
_chemical_formula_sum            'C15 H18 O S'
_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                   6.263(2)
_cell_length_b                   7.965(2)
_cell_length_c                   26.51(1)
_cell_volume                     1322.446
_diffrn_ambient_temperature      ?
_exptl_crystal_density_diffrn    1.24
_refine_ls_R_factor_gt           0.048
_refine_ls_wR_factor_gt          0.048
_cod_original_formula_sum        'C15 H18 O1 S1'
_cod_database_code               2000003
Room-temperature structure of cordiaquinone B
Bieber, L. W.; Leblanc, M.; Acta Crystallographica, Section C: Crystal Structure Communications 46 (1990) 911–913; doi:10.1107/s0108270189012023

data_2000004
_publ_section_title
;
 Room-temperature structure of cordiaquinone B
;
_journal_issue                   5
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              911
_journal_page_last               913
_journal_paper_doi               10.1107/s0108270189012023
_journal_volume                  46
_journal_year                    1990
_chemical_formula_sum            'C21 H24 O3'
_chemical_melting_point          405
_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                 100.24(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.729(1)
_cell_length_b                   7.180(1)
_cell_length_c                   16.206(3)
_cell_volume                     885.014
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.21
_refine_ls_R_factor_gt           0.038
_refine_ls_wR_factor_gt          0.038
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2000004
1-(5-Methanesulfinyl-2,2,6-trimethyl-3a,3b,4,5,6,8a-hexahydro-1,3,8-trioxacyclopenta[a]inden-5-yl)hexan-1-ol
Yonezawa, S.; Leblanc, M.; Guesdon, A.; Alexandre, C.; Acta Crystallographica, Section C: Crystal Structure Communications 54 (1998) 1986–1987; doi:10.1107/s0108270198008804

data_2000005
_publ_section_title
' 1-(5-Methanesulfinyl-2,2,6-trimethyl-3a,3b,4,5,6,8a-hexahydro-1,3,8-trioxacyclopenta[a]inden-5-yl)hexan-1-ol'
_journal_issue                   12
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              1986
_journal_page_last               1987
_journal_paper_doi               10.1107/s0108270198008804
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C19 H32 O5 S'
_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                   7.150(2)
_cell_length_b                   10.284(2)
_cell_length_c                   27.726(2)
_cell_volume                     2038.709
_diffrn_ambient_temperature      ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_description       prism
_exptl_crystal_preparation       ether
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_gt          0.0392
_cod_original_formula_sum        'C19 H32 O5 S1'
_cod_database_code               2000005
Reactions of molybdenum(0) tricarbonyl complexes with 8-azidoquinoline. Crystal structure of the phosphinimine complex Mo(CO)~4~[N(PPh~3~)(C~9~H~6~N)] and evidence for a bent nitrene
Fourquet, J. L.; Leblanc, M.; Saravanamuthu, A.; Bruce, M. R. M.; Bruce, A. E.; Inorganic Chemistry 30 (1991) 3241–3243; doi:10.1021/ic00017a002

data_2000006
_publ_section_title
;
 Reactions of molybdenum(0) tricarbonyl complexes with 8-azidoquinoline.
 Crystal structure of the phosphinimine complex Mo(CO)~4~[N(PPh~3~)(C~9~H~6~N)]
 and evidence for a bent nitrene
;
_journal_issue                   17
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3241
_journal_page_last               3243
_journal_paper_doi               10.1021/ic00017a002
_journal_volume                  30
_journal_year                    1991
_chemical_formula_sum            'C33 H24 Mo N3 O4 P'
_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                99.43(3)
_cell_angle_beta                 92.56(3)
_cell_angle_gamma                108.21(3)
_cell_formula_units_Z            2
_cell_length_a                   9.260(5)
_cell_length_b                   12.390(6)
_cell_length_c                   13.729(7)
_cell_volume                     1468.296
_diffrn_ambient_temperature      ?
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.47
_refine_ls_R_factor_gt           0.0265
_refine_ls_wR_factor_gt          0.0265
_cod_original_formula_sum        'C33 H24 Mo1 N3 O4 P1'
_cod_database_code               2000006
Room-temperature structure of (±)-methyltrachelogenin
K. Khamlach; R. Dhal; E. Brown; M. Leblanc; G. Ferey; Acta Crystallogr.,Sect.C:Cryst.Struct.Commun. 45 (1989) 1746–1748; doi:10.1107/S0108270189004403

data_2000007
_publ_section_title
;
 Room-temperature structure of (+-)-methyltrachelogenin
;
_journal_coeditor_code           PA0040
_journal_name_full               'Acta Crystallogr.,Sect.C:Cryst.Struct.Commun.'
_journal_page_first              1746
_journal_page_last               1748
_journal_paper_doi               10.1107/S0108270189004403
_journal_volume                  45
_journal_year                    1989
_chemical_formula_sum            'C22 H26 O7'
_chemical_melting_point          419
_chemical_name_common            (+-)-Methyltrachelogenin
_chemical_name_systematic
3,4-Bis[(3,4-dimethoxyphenyl)methyl]-3-hydoxydihydro-2(3H)-furanone
_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                 103.38(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.257(3)
_cell_length_b                   14.474(6)
_cell_length_c                   19.88(1)
_cell_volume                     2031.5(16)
_diffrn_ambient_temperature      250(1)
_exptl_crystal_density_diffrn    1.31
_exptl_crystal_F_000             856
_refine_ls_R_factor_gt           0.051
_refine_ls_wR_factor_gt          0.051
_cod_original_cell_volume        2031.473
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2000007
(-)-(S,S)-α-Phenyl-2-(p-tolylsulfinyl)-3-furanmethanol
Retoux, R.; Girodier, L.; Rouessac, F.; Acta Crystallographica, Section C: Crystal Structure Communications 51 (1995) 146–148; doi:10.1107/s0108270194006050

data_2000008
_publ_section_title
;
 (-)-(S,S)-\a-Phenyl-2-(p-tolylsulfinyl)-3-furanmethanol
;
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              146
_journal_page_last               148
_journal_paper_doi               10.1107/s0108270194006050
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C18 H16 O3 S'
_chemical_melting_point          387.15
_chemical_name_common
;
(-)-(SS)-alpha-Phenyl-2-(p-Tolylsulfinyl)-3-furanmethanol
;
_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                 102.849(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.2513(8)
_cell_length_b                   10.5006(13)
_cell_length_c                   9.3090(8)
_cell_volume                     786.369
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.319
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_gt          0.0329
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C18 H16 O3 S1'
_cod_database_code               2000008