LMucko/crystallography-open-database huggingface dataset:
More space group changes
Marsh, R. E.; Herbstein, F. H.; Acta Crystallographica, Section B: Structural Science 44 (1988) 77–88; doi:10.1107/s0108768187009492

data_9011248
_publ_section_title
;
 More space group changes
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              77
_journal_page_last               88
_journal_paper_doi               10.1107/s0108768187009492
_journal_volume                  44
_journal_year                    1988
_chemical_formula_structural     C38H18
_chemical_formula_sum            'C19 H9'
_space_group_IT_number           14
_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                 124.22
_cell_angle_gamma                90
_cell_length_a                   31.276
_cell_length_b                   3.7818
_cell_length_c                   21.663
_cell_formula_units_Z            8
_cell_volume                     2118.718
_exptl_crystal_density_diffrn    1.488
_cod_depositor_comments
;
 Fixing a typo in _atom_site_type_symbol label value -- changing "CI1" to "C11".

 Antanas Vaitkus
 2013-03-29
;
_cod_database_code               9011248
More space-group changes
Marsh, R. E.; Herbstein, F. H.; Acta Crystallographica, Section B: Structural Science 44 (1988) 77–88; doi:10.1107/s0108768187009492

data_9011249
_publ_section_title
;
 More space-group changes
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              77
_journal_page_last               88
_journal_paper_doi               10.1107/s0108768187009492
_journal_volume                  44
_journal_year                    1988
_chemical_formula_structural     As2O(SO4)2
_chemical_formula_sum            'As2 O9 S2'
_space_group_IT_number           14
_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                 94.34
_cell_angle_gamma                90
_cell_length_a                   6.650
_cell_length_b                   6.671
_cell_length_c                   16.612
_cell_formula_units_Z            4
_cell_volume                     734.831
_database_code_amcsd             0009816
_exptl_crystal_density_diffrn    3.236
_cod_original_formula_sum        'As2 S2 O9'
_cod_database_code               9011249
_amcsd_formula_title             As2O(SO4)2
More space-group changes
Marsh, R. E.; Herbstein, F. H.; Acta Crystallographica, Section B: Structural Science 44 (1988) 77–88; doi:10.1107/s0108768187009492

data_9011250
_publ_section_title
;
 More space-group changes
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              77
_journal_page_last               88
_journal_paper_doi               10.1107/s0108768187009492
_journal_volume                  44
_journal_year                    1988
_chemical_formula_structural     KHo2F7
_chemical_formula_sum            'F7 Ho2 K'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 125.33
_cell_angle_gamma                90
_cell_length_a                   14.287
_cell_length_b                   8.004
_cell_length_c                   11.950
_cell_formula_units_Z            8
_cell_volume                     1114.855
_database_code_amcsd             0009817
_exptl_crystal_density_diffrn    5.981
_cod_original_formula_sum        'K Ho2 F7'
_cod_database_code               9011250
_amcsd_formula_title             KHo2F7
More space-group changes
Marsh, R. E.; Herbstein, F. H.; Acta Crystallographica, Section B: Structural Science 44 (1988) 77–88; doi:10.1107/s0108768187009492

data_9011251
_publ_section_title
;
 More space-group changes
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              77
_journal_page_last               88
_journal_paper_doi               10.1107/s0108768187009492
_journal_volume                  44
_journal_year                    1988
_chemical_formula_structural     C16H25NO
_chemical_formula_sum            'C16 H25 N O'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.00
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.28
_cell_length_b                   8.76
_cell_length_c                   14.03
_cell_volume                     2838.029
_database_code_amcsd             0009818
_exptl_crystal_density_diffrn    1.040
_cod_original_formula_sum        'C16 N O'
_cod_database_code               9011251
_amcsd_formula_title             C16H25NO
More space-group changes
Marsh, R. E.; Herbstein, F. H.; Acta Crystallographica, Section B: Structural Science 44 (1988) 77–88; doi:10.1107/s0108768187009492

data_9011252
_publ_section_title
;
 More space-group changes
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              77
_journal_page_last               88
_journal_paper_doi               10.1107/s0108768187009492
_journal_volume                  44
_journal_year                    1988
_chemical_formula_structural     Cd2As3I
_chemical_formula_sum            'As3 Cd2 I'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.65
_cell_angle_gamma                90
_cell_length_a                   8.436
_cell_length_b                   9.594
_cell_length_c                   7.952
_cell_formula_units_Z            4
_cell_volume                     632.509
_database_code_amcsd             0009819
_exptl_crystal_density_diffrn    6.054
_cod_original_formula_sum        'Cd2 As3 I'
_cod_database_code               9011252
_amcsd_formula_title             Cd2As3I
More space-group changes
Marsh, R. E.; Herbstein, F. H.; Acta Crystallographica, Section B: Structural Science 44 (1988) 77–88; doi:10.1107/s0108768187009492

data_9011253
_publ_section_title
;
 More space-group changes
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              77
_journal_page_last               88
_journal_paper_doi               10.1107/s0108768187009492
_journal_volume                  44
_journal_year                    1988
_chemical_formula_structural     Br4Tl2C4O2H8
_chemical_formula_sum            'C2 Br2 O Tl'
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.31
_cell_length_b                   8.560
_cell_length_c                   15.55
_cell_formula_units_Z            8
_cell_volume                     1372.343
_database_code_amcsd             0009820
_exptl_crystal_density_diffrn    3.913
_cod_original_cell_volume        1372.344
_cod_original_formula_sum        'Br2 Tl C2 O'
_cod_database_code               9011253
_amcsd_formula_title             Br4Tl2C4O2H8
More space-group changes
Marsh, R. E.; Herbstein, F. H.; Acta Crystallographica, Section B: Structural Science 44 (1988) 77–88; doi:10.1107/s0108768187009492

data_9011254
_publ_section_title
;
 More space-group changes
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              77
_journal_page_last               88
_journal_paper_doi               10.1107/s0108768187009492
_journal_volume                  44
_journal_year                    1988
_chemical_formula_structural
'[Cr(C3H10N2)2F(H2O)][Cr(C3H10N2)2F(OH)](ClO4)3'
_chemical_formula_sum            'C12 Cl3 Cr2 F2 N8 O14'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                111.25
_cell_angle_beta                 100.44
_cell_angle_gamma                86.60
_cell_formula_units_Z            1
_cell_length_a                   10.710
_cell_length_b                   9.047
_cell_length_c                   8.785
_cell_volume                     780.180
_database_code_amcsd             0009821
_exptl_crystal_density_diffrn    1.551
_cod_original_formula_sum        'Cr2 F2 N8 C12 Cl3 O14'
_cod_database_code               9011254
_amcsd_formula_title
'[Cr(C3H10N2)2F(H2O)][Cr(C3H10N2)2F(OH)](ClO4)3'
More space-group changes
Marsh, R. E.; Herbstein, F. H.; Acta Crystallographica, Section B: Structural Science 44 (1988) 77–88; doi:10.1107/s0108768187009492

data_9011255
_publ_section_title
;
 More space-group changes
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              77
_journal_page_last               88
_journal_paper_doi               10.1107/s0108768187009492
_journal_volume                  44
_journal_year                    1988
_chemical_formula_structural     C6H9SI
_chemical_formula_sum            'C6 H13 I S'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.038
_cell_length_b                   6.611
_cell_length_c                   7.420
_cell_volume                     884.829
_database_code_amcsd             0009822
_exptl_crystal_density_diffrn    1.734
_cod_original_formula_sum        'C6 S I'
_cod_database_code               9011255
_amcsd_formula_title             C6H9SI
More space-group changes
Marsh, R. E.; Herbstein, F. H.; Acta Crystallographica, Section B: Structural Science 44 (1988) 77–88; doi:10.1107/s0108768187009492

data_9011256
_publ_section_title
;
 More space-group changes
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              77
_journal_page_last               88
_journal_paper_doi               10.1107/s0108768187009492
_journal_volume                  44
_journal_year                    1988
_chemical_formula_structural     C24H38N2O4*H20
_chemical_formula_sum            'C24 H2 N2 O5'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.5
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.943
_cell_length_b                   11.318
_cell_length_c                   24.376
_cell_volume                     5210.028
_exptl_crystal_density_diffrn    1.016
_cod_original_formula_sum        'C24 N2 O5 H2'
_cod_database_code               9011256
More space-group changes
Marsh, R. E.; Herbstein, F. H.; Acta Crystallographica, Section B: Structural Science 44 (1988) 77–88; doi:10.1107/s0108768187009492

data_9011257
_publ_section_title
;
 More space-group changes
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              77
_journal_page_last               88
_journal_paper_doi               10.1107/s0108768187009492
_journal_volume                  44
_journal_year                    1988
_chemical_formula_structural     KEr2F7
_chemical_formula_sum            'Er2 F7 K'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   11.82
_cell_length_b                   13.333
_cell_length_c                   7.816
_cell_formula_units_Z            8
_cell_volume                     1231.771
_database_code_amcsd             0009824
_exptl_crystal_density_diffrn    5.464
_cod_original_formula_sum        'K Er2 F7'
_cod_database_code               9011257
_amcsd_formula_title             KEr2F7
Valence fluctuations in the incommensurately modulated structure of calaverite AuTe2 Locality: Cripple Creek, Colorado Sample: T = 298 K
Schutte, W. J.; de Boer, J. L.; Acta Crystallographica, Section B 44 (1988) 486–494; doi:10.1107/S0108768188007001

data_9011258
_publ_section_title
;Valence fluctuations in the incommensurately modulated structure of
 calaverite AuTe2 Locality: Cripple Creek, Colorado Sample: T = 298 K
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              486
_journal_page_last               494
_journal_paper_doi               10.1107/S0108768188007001
_journal_volume                  44
_journal_year                    1988
_chemical_compound_source        'Cripple Creek, Colorado'
_chemical_formula_sum            'Ag0.1 Au0.9 Te2'
_chemical_name_mineral           Calaverite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.038
_cell_angle_gamma                90
_cell_length_a                   7.1947
_cell_length_b                   4.4146
_cell_length_c                   5.0703
_cell_formula_units_Z            2
_cell_volume                     161.041
_database_code_amcsd             0009826
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    9.141
_cod_original_formula_sum        '(Au.9 Ag.1) Te2'
_cod_database_code               9011258
Valence fluctuations in the incommensurately modulated structure of calaverite AuTe2 Locality: Cripple Creek, Colorado Sample: T = 100 K
Schutte, W. J.; de Boer, J. L.; Acta Crystallographica, Section B 44 (1988) 486–494; doi:10.1107/S0108768188007001

data_9011259
_publ_section_title
;Valence fluctuations in the incommensurately modulated structure of
 calaverite AuTe2 Locality: Cripple Creek, Colorado Sample: T = 100 K
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              486
_journal_page_last               494
_journal_paper_doi               10.1107/S0108768188007001
_journal_volume                  44
_journal_year                    1988
_chemical_compound_source        'Cripple Creek, Colorado'
_chemical_formula_sum            'Ag0.1 Au0.9 Te2'
_chemical_name_mineral           Calaverite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 89.99
_cell_angle_gamma                90
_cell_length_a                   7.182
_cell_length_b                   4.402
_cell_length_c                   5.056
_cell_formula_units_Z            2
_cell_volume                     159.846
_database_code_amcsd             0009827
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    9.209
_cod_original_formula_sum        '(Au.9 Ag.1) Te2'
_cod_database_code               9011259
Structure refinements of Mg2TiO4, MgTiO3 and MgTi2O5 by time-of-flight neutron powder diffraction Locality: synthetic Sample: T = 773 K
Wechsler, B. A.; Von Dreele, R. B.; Acta Crystallographica, Section B 45 (1989) 542–549; doi:10.1107/S010876818900786X

data_9011260
_publ_section_title
;Structure refinements of Mg2TiO4, MgTiO3 and MgTi2O5 by time-of-flight
 neutron powder diffraction Locality: synthetic Sample: T = 773 K
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              542
_journal_page_last               549
_journal_paper_doi               10.1107/S010876818900786X
_journal_volume                  45
_journal_year                    1989
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Mg2 O4 Ti'
_chemical_name_mineral           Qandilite
_space_group_IT_number           91
_symmetry_space_group_name_Hall  'P 4w 2c'
_symmetry_space_group_name_H-M   'P 41 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.9748
_cell_length_b                   5.9748
_cell_length_c                   8.414
_cell_formula_units_Z            4
_cell_volume                     300.365
_database_code_amcsd             0009833
_diffrn_ambient_temperature      773
_exptl_crystal_density_diffrn    3.549
_cod_original_formula_sum        'Mg2 Ti O4'
_cod_database_code               9011260
Structure refinements of Mg2TiO4, MgTiO3 and MgTi2O5 by time-of-flight neutron powder diffraction Locality: synthetic
Wechsler, B. A.; Von Dreele, R. B.; Acta Crystallographica, Section B 45 (1989) 542–549; doi:10.1107/S010876818900786X

data_9011261
_publ_section_title
;Structure refinements of Mg2TiO4, MgTiO3 and MgTi2O5 by time-of-flight
 neutron powder diffraction Locality: synthetic
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              542
_journal_page_last               549
_journal_paper_doi               10.1107/S010876818900786X
_journal_volume                  45
_journal_year                    1989
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Mg O3 Ti'
_chemical_name_mineral           Geikielite
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.05478
_cell_length_b                   5.05478
_cell_length_c                   13.8992
_cell_formula_units_Z            6
_cell_volume                     307.557
_database_code_amcsd             0009834
_exptl_crystal_density_diffrn    3.893
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Mg Ti O3'
_cod_database_code               9011261
Structure refinements of Mg2TiO4, MgTiO3 and MgTi2O5 by time-of-flight neutron powder diffraction Locality: synthetic Sample: T = 973 K
Wechsler, B. A.; Von Dreele, R. B.; Acta Crystallographica, Section B 45 (1989) 542–549; doi:10.1107/S010876818900786X

data_9011262
_publ_section_title
;Structure refinements of Mg2TiO4, MgTiO3 and MgTi2O5 by time-of-flight
 neutron powder diffraction Locality: synthetic Sample: T = 973 K
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              542
_journal_page_last               549
_journal_paper_doi               10.1107/S010876818900786X
_journal_volume                  45
_journal_year                    1989
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Mg0.999 O5 Ti2.001'
_chemical_name_mineral           Armalcolite
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-B 2 2b'
_symmetry_space_group_name_H-M   'B b m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.7289
_cell_length_b                   10.0057
_cell_length_c                   3.7416
_cell_formula_units_Z            4
_cell_volume                     364.224
_database_code_amcsd             0009835
_diffrn_ambient_temperature      973
_exptl_crystal_density_diffrn    3.649
_cod_original_formula_sum        '(Mg.999 Ti2.001) O5'
_cod_database_code               9011262
Structure refinements of Mg2TiO4, MgTiO3 and MgTi2O5 by time-of-flight neutron powder diffraction Locality: synthetic Sample: T = 1773
Wechsler, B. A.; Von Dreele, R. B.; Acta Crystallographica, Section B 45 (1989) 542–549; doi:10.1107/S010876818900786X

data_9011263
_publ_section_title
;Structure refinements of Mg2TiO4, MgTiO3 and MgTi2O5 by time-of-flight
 neutron powder diffraction Locality: synthetic Sample: T = 1773
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              542
_journal_page_last               549
_journal_paper_doi               10.1107/S010876818900786X
_journal_volume                  45
_journal_year                    1989
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Mg O5 Ti2'
_chemical_name_mineral           Armalcolite
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-B 2 2b'
_symmetry_space_group_name_H-M   'B b m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7492
_cell_length_b                   9.9896
_cell_length_c                   3.7460
_cell_volume                     364.825
_database_code_amcsd             0009836
_exptl_crystal_density_diffrn    3.642
_cod_original_formula_sum        '(Mg Ti2) O5'
_cod_database_code               9011263
Bonding deformation and superposition effects in the electron density of tetragonal nickel sulfate hexadeuterate NiSO4*6D2O Sample: neutron refinement Note: anisoU's from ICSD
McIntyre, G. J.; Ptasiewicz-Bak H; Olovsson, I.; Acta Crystallographica, Section B 46 (1990) 27–39; doi:10.1107/S0108768189010840

data_9011264
_publ_section_title
;
 Bonding deformation and superposition effects in the
 electron density of tetragonal nickel sulfate hexadeuterate NiSO4*6D2O
 Sample: neutron refinement
 Note: anisoU's from ICSD
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              27
_journal_page_last               39
_journal_paper_doi               10.1107/S0108768189010840
_journal_volume                  46
_journal_year                    1990
_chemical_formula_structural     Ni(SO4)*6D2O
_chemical_formula_sum            'D12 Ni O10 S'
_chemical_name_mineral           'Retgersite (deuterated)'
_space_group_IT_number           96
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.7803
_cell_length_b                   6.7803
_cell_length_c                   18.288
_cell_formula_units_Z            4
_cell_volume                     840.744
_exptl_crystal_density_diffrn    2.172
_cod_original_cell_volume        840.745
_cod_original_formula_sum        'Ni S O10 D12'
_cod_database_code               9011264
_database_code_amcsd 0009837