LMucko/crystallography-open-database huggingface dataset:
Order‒disorder phenomena determined by high-resolution powder diffraction: the structures of tetrakis(trimethylsilyl)methane C[Si(CH~3~)~3~]~4~ and tetrakis(trimethylsilyl)silane Si[Si(CH~3~)~3~]~4~
Dinnebier, Robert E.; Dollase, Wayne A.; Helluy, Xavier; Kümmerlen, Jörg; Sebald, Angelika; Schmidt, Martin U.; Pagola, Silvina; Stephens, Peter W.; van Smaalen, Sander; Acta Crystallographica Section B 55 (1999) 1014–1029; doi:10.1107/S0108768199006126

data_6000197
_publ_section_title
;
 Order--disorder phenomena determined by high-resolution powder
 diffraction: the structures of tetrakis(trimethylsilyl)methane
 C[Si(CH~3~)~3~]~4~ and tetrakis(trimethylsilyl)silane
 Si[Si(CH~3~)~3~]~4~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1014
_journal_page_last               1029
_journal_paper_doi               10.1107/S0108768199006126
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          C(Si(CH3)3)4
_chemical_formula_sum            'C13 H36 Si4'
_chemical_formula_weight         304.79
_space_group_name_H-M_alt        'P a -3'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.78760(10)
_cell_length_b                   12.78760(10)
_cell_length_c                   12.78760(10)
_cell_measurement_temperature    260
_cell_volume                     2091.06(3)
_diffrn_ambient_temperature      260
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     .82488(2)
_exptl_crystal_density_diffrn    .968
_cod_data_source_file            se0261.cif
_cod_data_source_block           TC260
_cod_original_cell_volume        2091.00(10)
_cod_database_code               6000197
2,4,6-Triisopropylbenzenesulfonamide: Monte Carlo structure solution from X-ray powder diffraction data for a molecular system containing four independent asymmetric rotors
Tremayne, Maryjane; MacLean, Elizabeth J.; Tang, Chiu C.; Glidewell, Christopher; Acta Crystallographica Section B 55 (1999) 1068–1074; doi:10.1107/S0108768199006060

data_6000198
_publ_section_title
;
 2,4,6-Triisopropylbenzenesulfonamide: Monte Carlo structure solution
 from X-ray powder diffraction data for a molecular system containing
 four independent asymmetric rotors
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1068
_journal_page_last               1074
_journal_paper_doi               10.1107/S0108768199006060
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C15 H25 N O2 S'
_chemical_formula_sum            'C15 H25 N O2 S'
_chemical_formula_weight         283.42
_chemical_name_systematic        2,4,6-Tri-isopropylbenzenesulfonamide
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_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                90.0
_cell_angle_beta                 104.777(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   16.9600(6)
_cell_length_b                   8.1382(2)
_cell_length_c                   11.7810(2)
_cell_measurement_temperature    120.0(10)
_cell_volume                     1572.28(7)
_computing_data_collection       'PINCER (CCLRC, 1994)'
_computing_structure_refinement  'GSAS (Larson et al. 1994)'
_computing_structure_solution    'OCTOPUS (Tremayne et al. 1997)'
_diffrn_ambient_temperature      120.0(10)
_diffrn_measurement_device       'Bede EDR detector'
_diffrn_measurement_method       'Debye Scherrer'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.3000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.200
_refine_ls_goodness_of_fit_all   2.97
_refine_ls_hydrogen_treatment    restr
_refine_ls_number_parameters     143
_refine_ls_number_reflns         517
_refine_ls_number_restraints     120
_cod_data_source_file            fg0009.cif
_cod_data_source_block           TIBS
_cod_original_cell_volume        1572.30(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               6000198
Crystal structure determination of a series of small organic compounds from powder data
Goubitz, K.; Sonneveld, E. J.; Schenk, H.; Zeitschrift für Kristallographie 216 (2001) 176–181; doi:10.1524/zkri.216.3.176.20326

data_6000199
_publ_section_title
;
 Crystal structure determination of a series of small organic compounds from
 powder data
;
_journal_issue                   3
_journal_name_full               'Zeitschrift f\"ur Kristallographie'
_journal_page_first              176
_journal_page_last               181
_journal_paper_doi               10.1524/zkri.216.3.176.20326
_journal_volume                  216
_journal_year                    2001
_chemical_formula_sum            'C6 H5 Br2 N'
_chemical_name_systematic        2,4-di-bromo-aniline
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   11.18(1)
_cell_length_b                   16.17(1)
_cell_length_c                   4.110(3)
_cell_volume                     743.01
_cod_database_code               6000199
Crystal structure determination of a series of small organic compounds from powder data
Goubitz, K.; Sonneveld, E. J.; Schenk, H.; Zeitschrift für Kristallographie 216 (2001) 176–181; doi:10.1524/zkri.216.3.176.20326

data_6000200
_publ_section_title
;
 Crystal structure determination of a series of small organic compounds from
 powder data
;
_journal_issue                   3
_journal_name_full               'Zeitschrift f\"ur Kristallographie'
_journal_page_first              176
_journal_page_last               181
_journal_paper_doi               10.1524/zkri.216.3.176.20326
_journal_volume                  216
_journal_year                    2001
_chemical_formula_sum            'C7 H7 I O'
_chemical_name_systematic        4-iodo-anisole
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   6.288(4)
_cell_length_b                   7.361(4)
_cell_length_c                   16.93(1)
_cell_volume                     783.62
_cod_original_sg_symbol_H-M      Pca21
_cod_database_code               6000200
Crystal structure determination of a series of small organic compounds from powder data
Goubitz, K.; Sonneveld, E. J.; Schenk, H.; Zeitschrift für Kristallographie 216 (2001) 176–181; doi:10.1524/zkri.216.3.176.20326

data_6000201
_publ_section_title
;
 Crystal structure determination of a series of small organic compounds from
 powder data
;
_journal_issue                   3
_journal_name_full               'Zeitschrift f\"ur Kristallographie'
_journal_page_first              176
_journal_page_last               181
_journal_paper_doi               10.1524/zkri.216.3.176.20326
_journal_volume                  216
_journal_year                    2001
_chemical_formula_sum            'C7 H7 I O'
_chemical_name_systematic        2-iodo-benzenemethanol
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 109.69(4)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   13.23(1)
_cell_length_b                   4.652(3)
_cell_length_c                   12.82(1)
_cell_volume                     742.89
_cod_database_code               6000201
Crystal structure determination of a series of small organic compounds from powder data
Goubitz, K.; Sonneveld, E. J.; Schenk, H.; Zeitschrift für Kristallographie 216 (2001) 176–181; doi:10.1524/zkri.216.3.176.20326

data_6000202
_publ_section_title
;
 Crystal structure determination of a series of small organic compounds from
 powder data
;
_journal_issue                   3
_journal_name_full               'Zeitschrift f\"ur Kristallographie'
_journal_page_first              176
_journal_page_last               181
_journal_paper_doi               10.1524/zkri.216.3.176.20326
_journal_volume                  216
_journal_year                    2001
_chemical_formula_sum            'C7 H6 N2 S'
_chemical_name_systematic        2-amino-benzothiazole
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 94.12(6)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   14.58(2)
_cell_length_b                   4.094(4)
_cell_length_c                   11.62(1)
_cell_volume                     691.8
_cod_database_code               6000202
Crystal structure of the complex of 1,8-bis(dimethylamino)naphthalene with p-nitrosophenol by powder diffraction methods
Lasocha, W.; Milart, P.; Rafalska-Lasocha, A.; Schenk, H.; Zeitschrift für Kristallographie 216 (2001) 117–121; doi:10.1524/zkri.216.2.117.20337

data_6000203
_publ_section_title
;
 Crystal structure of the complex of 1,8-bis(dimethylamino)naphthalene
 with p-nitrosophenol by powder diffraction methods
;
_journal_coden_ASTM              ZEKRDZ
_journal_issue                   2
_journal_name_full               'Zeitschrift f\"ur Kristallographie'
_journal_page_first              117
_journal_page_last               121
_journal_paper_doi               10.1524/zkri.216.2.117.20337
_journal_volume                  216
_journal_year                    2001
_chemical_formula_sum            'C26 H28 N4 O4'
_space_group_name_H-M_alt        'P n m a'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   12.2125
_cell_length_b                   10.7524
_cell_length_c                   18.6199
_cell_volume                     2445.05
_cod_database_code               6000203
Elucidation of the structure of Solanoeclepin A, a natural hatching factor of potato and tomato cyst nematodes, by single-crystal x-ray diffraction
Schenk, H.; Driessen, R. A. J.; de Gelder, R.; Goubitz, K.; Nieboer, H.; Brüggemann-Rotgans, I. E. M.; Diepenhorst, P.; Croatica Chemica Acta 72 (1999) 593–606; doi:

data_6000204
_publ_section_title
;
 Elucidation of the structure of Solanoeclepin A, a natural hatching
 factor of potato and tomato cyst nematodes, by single-crystal x-ray
 diffraction
;
_journal_issue                   2-3
_journal_name_full               'Croatica Chemica Acta'
_journal_page_first              593
_journal_page_last               606
_journal_volume                  72
_journal_year                    1999
_chemical_formula_sum            'C27 H36 O12'
_space_group_name_H-M_alt        'P 1 21 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.810
_cell_angle_gamma                90.000
_cell_length_a                   11.2890
_cell_length_b                   20.6440
_cell_length_c                   11.6320
_cell_volume                     2710.57
_cod_database_code               6000204
Crystal structure of 3-methoxybenzanthrone from X-ray powder diffraction
Yatsenko, A. V.; Chernyshev, V. V.; Zhukov, S. G.; Sonneveld, E. J.; Schenk, H.; Powder Diffraction 14 (1999) 133–135; doi:10.1017/S0885715600010447

data_6000205
_publ_section_title
;
 Crystal structure of 3-methoxybenzanthrone from X-ray powder diffraction
;
_journal_name_full               'Powder Diffraction'
_journal_page_first              133
_journal_page_last               135
_journal_paper_doi               10.1017/S0885715600010447
_journal_volume                  14
_journal_year                    1999
_chemical_formula_sum            'C18 H12 O2'
_space_group_name_H-M_alt        'P 21 21 21'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   15.2650
_cell_length_b                   20.5240
_cell_length_c                   3.9900
_cell_volume                     1250.06
_cod_database_code               6000205
X-ray high temperature powder diffraction study and computer simulation of gamma-LiNaCO3
Zhukov, S. G.; Yatsenko, A. V.; Chernyshev, V. V.; D'yakov, V. A.; Le, Loux R; Schenk, H.; Zeitschrift für Kristallographie 214 (1999) 255–258; doi:10.1524/zkri.1999.214.5.255

data_6000206
_publ_section_title
;
 X-ray high temperature powder diffraction study and computer simulation
 of gamma-LiNaCO3
;
_journal_coden_ASTM              ZEKRDZ
_journal_issue                   5
_journal_name_full               'Zeitschrift f\"ur Kristallographie'
_journal_page_first              255
_journal_page_last               258
_journal_paper_doi               10.1524/zkri.1999.214.5.255
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'C Li Na O3'
_space_group_crystal_system      hexagonal
_space_group_IT_number           174
_space_group_name_Hall           'P -6'
_space_group_name_H-M_alt        'P -6'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   8.3115(1)
_cell_length_b                   8.3115(1)
_cell_length_c                   3.3858(1)
_cell_volume                     233.88
_cod_depositor_comments
;
 Correcting the _cell_angle_gamma data item value by changing it from '90.000'
 to '120' and adding atom coordinates after consulting the original publication.
 Updating space group information and adding the symmetry operation list.
 Adding the _cell_formula_units_Z data item.

 Antanas Vaitkus,
 2017-11-20
;
_cod_database_code               6000206
The crystal structure of sodium selenite Na2SeO3 from powder diffraction data
Helmholdt, R. B.; Sonneveld, E. J.; Schenk, H.; Zeitschrift für Kristallographie 214 (1999) 151–153; doi:10.1524/zkri.1999.214.3.151

data_6000207
_publ_section_title
;
 The crystal structure of sodium selenite Na2SeO3 from powder diffraction
 data
;
_journal_coden_ASTM              ZEKRDZ
_journal_issue                   3
_journal_name_full               'Zeitschrift f\"ur Kristallographie'
_journal_page_first              151
_journal_page_last               153
_journal_paper_doi               10.1524/zkri.1999.214.3.151
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'Na2 O3 Se'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 91.994
_cell_angle_gamma                90.000
_cell_length_a                   4.8963
_cell_length_b                   9.9849
_cell_length_c                   6.8391
_cell_volume                     334.15
_cod_database_code               6000207
Ab initio crystal structure determination of beta-sodium acetate from powder data
Helmholdt, R. B.; Sonneveld, E. J.; Schenk, H.; Zeitschrift für Kristallographie 213 (1998) 596–598; doi:10.1524/zkri.1998.213.11.596

data_6000208
_publ_section_title
;
 Ab initio crystal structure determination of beta-sodium acetate from
 powder data
;
_journal_issue                   11
_journal_name_full               'Zeitschrift f\"ur Kristallographie'
_journal_page_first              596
_journal_page_last               598
_journal_paper_doi               10.1524/zkri.1998.213.11.596
_journal_volume                  213
_journal_year                    1998
_chemical_formula_sum            'C2 H3 Na O2'
_space_group_name_H-M_alt        Pmn2
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   3.4517
_cell_length_b                   9.9123
_cell_length_c                   5.1864
_cell_volume                     177.45
_cod_database_code               6000208
Crystal structure of anilinium pentamolybdate from powder diffraction data. The solution of the crystal structure by direct methods package powsim
Lasocha, W.; Schenk, H.; Journal of Applied Crystallography 30 (1997) 909–913; doi:10.1107/S0021889897003105

data_6000209
_publ_section_title
;
 Crystal structure of anilinium pentamolybdate from powder diffraction
 data. The solution of the crystal structure by direct methods package
 powsim
;
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              909
_journal_page_last               913
_journal_paper_doi               10.1107/S0021889897003105
_journal_volume                  30
_journal_year                    1997
_chemical_formula_sum            'C12 H16 Mo5 N2 O16'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 113.220
_cell_angle_gamma                90.000
_cell_length_a                   28.6910
_cell_length_b                   5.6865
_cell_length_c                   14.3680
_cell_volume                     2154.28
_cod_database_code               6000209
Crystal structure of fibrillar sodium trimolybdate hydrate by powder diffraction method
Lasocha, W.; Rafalskalasocha, A.; Schenk, H.; Crystal Research and Technology 32 (1997) 577–584; doi:10.1002/crat.2170320412

data_6000210
_publ_section_title
;
 Crystal structure of fibrillar sodium trimolybdate hydrate by powder
 diffraction method
;
_journal_name_full               'Crystal Research and Technology'
_journal_page_first              577
_journal_page_last               584
_journal_paper_doi               10.1002/crat.2170320412
_journal_volume                  32
_journal_year                    1997
_chemical_formula_sum            'H6 Mo3 Na2 O13'
_space_group_name_H-M_alt        'C 1 2/m 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 115.417
_cell_angle_gamma                90.000
_cell_length_a                   17.1790
_cell_length_b                   3.7757
_cell_length_c                   10.8571
_cell_volume                     636.06
_cod_database_code               6000210
9α-fluoro-11β,17α,21-trihydroxy-1,4-pregnadiene-3,20-dione-21-acetate (9-fluoroprednisolone-21-acetate)
Valente, E. J.; Zubkowski, J. D.; Lee, K. S.; Driessen, R. A. J.; Goubitz, K.; Numan, M.; Schenk, H.; Lee, H. J.; Ko, D. H.; Journal of Chemical Crystallography 27 (1997) 219–222; doi:10.1007/BF02575958

data_6000211
_publ_section_title
;
 9\a-fluoro-11\b,17\a,21-trihydroxy-1,4-pregnadiene-3,20-dione-21-acetate
 (9-fluoroprednisolone-21-acetate)
;
_journal_issue                   4
_journal_name_full               'Journal of Chemical Crystallography'
_journal_page_first              219
_journal_page_last               222
_journal_paper_doi               10.1007/BF02575958
_journal_volume                  27
_journal_year                    1997
_chemical_formula_sum            'C23 H29 F O6'
_space_group_name_H-M_alt        'P 41 21 2'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   9.2140
_cell_length_b                   9.2140
_cell_length_c                   49.4520
_cell_volume                     4198.37
_cod_database_code               6000211
Crystal structure of the fibrillar zinc trimolybdate ZnMo3O10-3.75 H2O by powder diffraction methods
Lasocha, W.; Surga, W.; Hodorowicz, S.; Schenk, H.; Crystal Research and Technology 32 (1997) 455–462; doi:10.1002/crat.2170320313

data_6000212
_publ_section_title
;
 Crystal structure of the fibrillar zinc trimolybdate ZnMo3O10-3.75 H2O by
 powder diffraction methods
;
_journal_name_full               'Crystal Research and Technology'
_journal_page_first              455
_journal_page_last               462
_journal_paper_doi               10.1002/crat.2170320313
_journal_volume                  32
_journal_year                    1997
_chemical_formula_sum            'H7.5 Mo3 O13.75 Zn'
_space_group_name_H-M_alt        'I m m m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   8.8330
_cell_length_b                   3.8207
_cell_length_c                   15.7370
_cell_volume                     531.10
_cod_database_code               6000212
Structural study of lanthanum oxysulfate (LaO)(2)SO4
Zhukov, S.; Yatsenko, A.; Chernyshev, V.; Trunov, V.; Tserkovnaya, E.; Antson, O.; Holsa, J.; Baules, P.; Schenk, H.; Materials Research Bulletin 32 (1997) 43–50; doi:10.1016/S0025-5408(96)00159-6

data_6000213
_publ_section_title
;
 Structural study of lanthanum oxysulfate (LaO)(2)SO4
;
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              43
_journal_page_last               50
_journal_paper_doi               10.1016/S0025-5408(96)00159-6
_journal_volume                  32
_journal_year                    1997
_chemical_formula_sum            'La2 O6 S'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 107.000
_cell_angle_gamma                90.000
_cell_length_a                   14.3490
_cell_length_b                   4.2852
_cell_length_c                   8.3860
_cell_volume                     493.11
_cod_database_code               6000213
The influence of substituents on the geometry of the cyclopropane ring. 8. the molecular and crystal-structures of azocyclopropane N,N'-dioxide and 1,1'-dimethylazocyclopropane N,N'-dioxide
Deboer, J. S. A. M.; Schenk, H.; Recueil des Travaux Chimiques des Pays-Bas 114 (1995) 395–397; doi:10.1002/recl.19951140904

data_6000214
_publ_section_title
;
 The influence of substituents on the geometry of the cyclopropane ring.
 8. the molecular and crystal-structures of azocyclopropane N,N'-dioxide
 and 1,1'-dimethylazocyclopropane N,N'-dioxide
;
_journal_coden_ASTM              RTCPA3
_journal_issue                   9-10
_journal_name_full               'Recueil des Travaux Chimiques des Pays-Bas'
_journal_page_first              395
_journal_page_last               397
_journal_paper_doi               10.1002/recl.19951140904
_journal_volume                  114
_journal_year                    1995
_chemical_formula_sum            'C3 H5 N O'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 95.437
_cell_angle_gamma                90.000
_cell_length_a                   8.7080
_cell_length_b                   8.3210
_cell_length_c                   9.8360
_cell_volume                     709.50
_cod_database_code               6000214