LMucko/crystallography-open-database huggingface dataset:
Synthesis, Crystal Structure Redetermination and Vibrational Spectra of beta-VOSO4
Boghosian, Soghomon; Eriksen, Kim Michael; Fehrmann, Rasmus; Nielsen, Kurt; Acta Chemica Scandinavica 49 (1995) 703–708; doi:10.3891/acta.chem.scand.49-0703

data_1557985
_publ_section_title
;
 Synthesis, Crystal Structure Redetermination and Vibrational Spectra of
 beta-VOSO4
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              703
_journal_page_last               708
_journal_paper_doi               10.3891/acta.chem.scand.49-0703
_journal_volume                  49
_journal_year                    1995
_chemical_formula_sum            'O5 S V'
_chemical_formula_weight         163.00
_chemical_name_common
;
beta-VOSO4
;
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.376(3)
_cell_length_b                   6.269(3)
_cell_length_c                   7.082(3)
_cell_volume                     327.5(2)
_diffrn_ambient_temperature      292
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    3.536
_exptl_crystal_density_diffrn    3.306
_exptl_crystal_F_000             316
_refine_ls_number_parameters     41
_refine_ls_number_reflns         516
_refine_ls_R_factor_gt           0.0181
_refine_ls_wR_factor_gt          0.0412
_cod_data_source_file            Acta-Chem-Scand-1995-49-703.cif
_cod_data_source_block           1
_cod_database_code               1557985
L-Proline 2,5-Dihydroxybenzoic Acid (1/1): A Zwitterion Co-crystal
Aakeroy, Christer B.; Bahra, Gurmit S.; Brown, Chris R.; Hitchcock, Peter B.; Patell, Yasmin; Seddon, Kenneth R.; Acta Chemica Scandinavica 49 (1995) 762–767; doi:10.3891/acta.chem.scand.49-0762

data_1557986
_publ_section_title
;
 L-Proline 2,5-Dihydroxybenzoic Acid (1/1): A Zwitterion Co-crystal
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              762
_journal_page_last               767
_journal_paper_doi               10.3891/acta.chem.scand.49-0762
_journal_volume                  49
_journal_year                    1995
_chemical_formula_moiety         'C7 H6 O4, C5 H9 N O2'
_chemical_formula_sum            'C12 H15 N O6'
_chemical_formula_weight         269.25
_chemical_name_common
;
L-Proline 2,5-Dihydroxybenzoic Acid (1/1)
;
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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                   5.896(2)
_cell_length_b                   11.486(1)
_cell_length_c                   18.016(3)
_cell_volume                     1220.1(5)
_diffrn_ambient_temperature      130
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.110
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_F_000             568
_refine_ls_number_parameters     217
_refine_ls_number_reflns         973
_refine_ls_R_factor_gt           0.039
_refine_ls_wR_factor_gt          0.044
_cod_data_source_file            Acta-Chem-Scand-1995-49-762.cif
_cod_data_source_block           1
_cod_depositor_comments
;
Said to be low temperature cold dinitrogen stream
however, T(K) never given - arbitrarily fixed at 130 K...
Thermal parameters for H atoms fixed at U = 0.04
;
_cod_database_code               1557986
Synthesis, Structure and Characterization of the Binuclear Copper(II) Complex [Cu(C6H5COO)2(C5H6N2)]2.(C4H8O)2
Rui-Na, Yang; Dong-Mei, Wang; Yi-Min, Hou; Bao-Yu, Xue; Dou-Man, Jin; Liao-Rong, Chen; Bao-Sheng, Luo; Acta Chemica Scandinavica 49 (1995) 771–773; doi:10.3891/acta.chem.scand.49-0771

data_1557995
_publ_section_title
;
 Synthesis, Structure and Characterization of the Binuclear Copper(II)
 Complex [Cu(C6H5COO)2(C5H6N2)]2.(C4H8O)2
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              771
_journal_page_last               773
_journal_paper_doi               10.3891/acta.chem.scand.49-0771
_journal_volume                  49
_journal_year                    1995
_chemical_formula_sum            'C23 H24 Cu N2 O5'
_chemical_formula_weight         471.992
_chemical_name_common
;
[Cu(C6H5COO)2(C5H6N2)]2.(C4H8O)2
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                71.99(2)
_cell_angle_beta                 89.38(1)
_cell_angle_gamma                81.37(1)
_cell_formula_units_Z            2
_cell_length_a                   10.806(1)
_cell_length_b                   11.169(3)
_cell_length_c                   11.729(2)
_cell_volume                     1330.0(5)
_diffrn_ambient_temperature      292
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.850
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_F_000             490
_refine_ls_number_reflns         3671
_refine_ls_R_factor_gt           0.043
_refine_ls_wR_factor_gt          0.049
_cod_data_source_file            Acta-Chem-Scand-1995-49-771.cif
_cod_data_source_block           1
_cod_depositor_comments
;
Multiple errors in the atomic coordinates are obvious
but hard to guess the correct values...
x coordinate of O3 changed from -0.244 to -0.0244
;
_cod_database_code               1557995
Crystal Structure of 4-[5-(5-Methoxy-3-methyl-1-phenyl-1H-pyrazol-4-yloxy)- 3-methyl-1-phenyl-1H-pyrazol-4-yl]-6-methyl-2-phenylpyridazin-3(2H)-one
Mannila, Erkki; Hennig, Lothar; Rissanen, Kari; Acta Chemica Scandinavica 49 (1995) 774–777; doi:10.3891/acta.chem.scand.49-0774

data_1558036
_publ_section_title
;
 Crystal Structure of
 4-[5-(5-Methoxy-3-methyl-1-phenyl-1H-pyrazol-4-yloxy)-
 3-methyl-1-phenyl-1H-pyrazol-4-yl]-6-methyl-2-phenylpyridazin-3(2H)-one
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              774
_journal_page_last               777
_journal_paper_doi               10.3891/acta.chem.scand.49-0774
_journal_volume                  49
_journal_year                    1995
_chemical_formula_sum            'C32 H28 N6 O3'
_chemical_formula_weight         544.59
_chemical_name_common
;
4-[5-(5-Methoxy-3-methyl-1-phenyl-1H-pyrazol-4-yloxy)-
3-methyl-1-phenyl-1H-pyrazol-4-yl]-6-methyl-2-phenylpyridazin-3(2H)-one
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                87.86(1)
_cell_angle_beta                 110.54(1)
_cell_angle_gamma                116.86(1)
_cell_formula_units_Z            2
_cell_length_a                   13.221(2)
_cell_length_b                   13.748(2)
_cell_length_c                   9.455(1)
_cell_volume                     1420.5(4)
_diffrn_ambient_temperature      296
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.08
_exptl_crystal_density_diffrn    1.28
_exptl_crystal_F_000             572
_refine_ls_number_parameters     370
_refine_ls_number_reflns         2732
_refine_ls_R_factor_gt           0.065
_refine_ls_wR_factor_gt          0.064
_cod_data_source_file            Acta-Chem-Scand-1995-49-774.cif
_cod_data_source_block           1
_cod_original_cell_volume        1405.4(7)
_cod_database_code               1558036
Thionyl Chloride Oxidation of Chelated Glycinate in Bis(1,2-ethanediamine)glycinatocobalt(III): Syntheses of N,O-bound N-Formyl Oxamate and Thiooxamate
Grondahl, Lisbeth; Hammershoi, Anders; Hartshorn, Richard M.; Sargeson, Alan M.; Acta Chemica Scandinavica 49 (1995) 781–791; doi:10.3891/acta.chem.scand.49-0781

data_1558037
_publ_section_title
;
 Thionyl Chloride Oxidation of Chelated Glycinate in
 Bis(1,2-ethanediamine)glycinatocobalt(III): Syntheses of N,O-bound
 N-Formyl Oxamate and Thiooxamate
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              781
_journal_page_last               791
_journal_paper_doi               10.3891/acta.chem.scand.49-0781
_journal_volume                  49
_journal_year                    1995
_chemical_formula_moiety         'C7 H17 Co N5 O4, Cl O4'
_chemical_formula_sum            'C7 H17 Cl Co N5 O8'
_chemical_formula_weight         393.63
_chemical_name_common
;
A(+)589-[Co(en)2(N-formyloxamato)]ClO4
;
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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                   7.871(2)
_cell_length_b                   8.311(2)
_cell_length_c                   21.307(4)
_cell_volume                     1393.8(6)
_diffrn_ambient_temperature      105
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.468
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_F_000             808
_refine_ls_number_reflns         2190
_refine_ls_R_factor_gt           0.030
_refine_ls_wR_factor_gt          0.033
_cod_data_source_file            Acta-Chem-Scand-1995-49-781.cif
_cod_data_source_block           1
_cod_depositor_comments
;
No thermal parameters in the paper,
U fixed arbitrarily to 0.03
;
_cod_database_code               1558037
Insight into the structural, elastic and electronic properties of a new orthorhombic 6O-SiC polytype
El Mendili, Yassine; Orberger, Beate; Chateigner, Daniel; Bardeau, Jean-François; Gascoin, Stéphanie; Petit, Sébastien; Perez, Olivier; Khadraoui, Fouzia; Scientific Reports 10 (2020) 7562–; doi:10.1038/s41598-020-64415-4

data_1558038
_publ_section_title
;
 Insight into the structural, elastic and electronic properties of a new
 orthorhombic 6O-SiC polytype
;
_journal_issue                   1
_journal_name_full               'Scientific Reports'
_journal_page_first              7562
_journal_paper_doi               10.1038/s41598-020-64415-4
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'C Si'
_chemical_formula_weight         40.0962
_chemical_name_common
;
6O-SiC polytype
;
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            12
_cell_length_a                   3.0778(6)
_cell_length_b                   5.335(2)
_cell_length_c                   15.1219(6)
_cell_volume                     248.30(11)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_exptl_absorpt_coefficient_mu    14.788
_exptl_crystal_density_diffrn    3.218
_refine_ls_number_parameters     20
_refine_ls_number_reflns         316
_refine_ls_R_factor_gt           0.0329
_cod_duplicate_entry             3000243
_cod_data_source_file            SiC.cif
_cod_data_source_block           1
_cod_depositor_comments
;
 Marked entry as a duplicate of entry 3000243.

 Antanas Vaitkus,
 2020-05-11
;
_cod_database_code               1558038
The Crystal Structures of rac-Bis(1,2-ethanediamine)(2-thiooxamato-N,O)cobalt(III) Trifluoromethanesulfonate Monohydrate at 110 and 296 K and Their Relation to the Reversible Phase Transition at 155 K
Grondahl, Lisbeth; Hammershoi, Anders; Larsen, Sine; Acta Chemica Scandinavica 49 (1995) 792–799; doi:10.3891/acta.chem.scand.49-0792

data_1558042
_publ_section_title
;
 The Crystal Structures of
 rac-Bis(1,2-ethanediamine)(2-thiooxamato-N,O)cobalt(III)
 Trifluoromethanesulfonate Monohydrate at 110 and 296 K and Their Relation
 to the Reversible Phase Transition at 155 K
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              792
_journal_page_last               799
_journal_paper_doi               10.3891/acta.chem.scand.49-0792
_journal_volume                  49
_journal_year                    1995
_chemical_formula_sum            'C7 H18 Co F3 N5 O6 S2'
_chemical_formula_weight         449.3
_chemical_name_common
;
rac-Bis(1,2-ethanediamine)(2-thiooxamato-N,O)cobalt(III) 
Trifluoromethanesulfonate Monohydrate
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                 93.71(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   6.1509(13)
_cell_length_b                   14.872(2)
_cell_length_c                   17.421(3)
_cell_volume                     1590.3(5)
_diffrn_ambient_temperature      105
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.3957
_exptl_crystal_density_diffrn    1.868
_refine_ls_goodness_of_fit_ref   1.23
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3464
_refine_ls_R_factor_gt           0.038
_refine_ls_wR_factor_gt          0.043
_cod_data_source_file            Acta-Chem-Scand-1995-49-792-1.cif
_cod_data_source_block           1
_cod_original_cell_volume        1590.3(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1558042
The Crystal Structures of rac-Bis(1,2-ethanediamine)(2-thiooxamato-N,O)cobalt(III) Trifluoromethanesulfonate Monohydrate at 110 and 296 K and Their Relation to the Reversible Phase Transition at 155 K
Grondahl, Lisbeth; Hammershoi, Anders; Larsen, Sine; Acta Chemica Scandinavica 49 (1995) 792–799; doi:10.3891/acta.chem.scand.49-0792

data_1558043
_publ_section_title
;
 The Crystal Structures of
 rac-Bis(1,2-ethanediamine)(2-thiooxamato-N,O)cobalt(III)
 Trifluoromethanesulfonate Monohydrate at 110 and 296 K and Their Relation
 to the Reversible Phase Transition at 155 K
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              792
_journal_page_last               799
_journal_paper_doi               10.3891/acta.chem.scand.49-0792
_journal_volume                  49
_journal_year                    1995
_chemical_formula_sum            'C7 H18 Co F3 N5 O6 S2'
_chemical_formula_weight         449.3
_chemical_name_common
;
rac-Bis(1,2-ethanediamine)(2-thiooxamato-N,O)cobalt(III) 
Trifluoromethanesulfonate Monohydrate
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                 104.44(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   12.558(5)
_cell_length_b                   14.978(3)
_cell_length_c                   18.139(3)
_cell_volume                     3304.0(16)
_diffrn_ambient_temperature      296
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.3439
_exptl_crystal_density_diffrn    1.806
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_number_parameters     535
_refine_ls_number_reflns         4404
_refine_ls_R_factor_gt           0.043
_refine_ls_wR_factor_gt          0.043
_cod_data_source_file            Acta-Chem-Scand-1995-49-792-2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
x coordinates of N24 obviosly wrong in the paper,
guessed to be changed from 0.892(2) to 0.0892(2)
;
_cod_original_cell_volume        3304(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1558043
Synthesis and Structure of an Intramolecularly Hydrogen-Bonded 2-Phenyl-1-phenylthio-1-(2-tetrahydropyranylthio)propan-2-ol Diastereomer
Kansikas, Jarno; Leskela, Markku; Sipila, Kaija; Hase, Tapio; Acta Chemica Scandinavica 49 (1995) 809–812; doi:10.3891/acta.chem.scand.49-0809

data_1558044
_publ_section_title
;
 Synthesis and Structure of an Intramolecularly Hydrogen-Bonded
 2-Phenyl-1-phenylthio-1-(2-tetrahydropyranylthio)propan-2-ol Diastereomer
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              809
_journal_page_last               812
_journal_paper_doi               10.3891/acta.chem.scand.49-0809
_journal_volume                  49
_journal_year                    1995
_chemical_formula_sum            'C20 H24 O2 S2'
_chemical_formula_weight         360.50
_chemical_name_common
;
2-Phenyl-1-phenylthio-1-(2-tetrahydropyranylthio)propan-2-ol Diastereomer
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_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                 96.31(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   5.724(3)
_cell_length_b                   19.756(7)
_cell_length_c                   16.587(6)
_cell_volume                     1864.3(14)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.295
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_F_000             768
_refine_ls_goodness_of_fit_ref   1.20
_refine_ls_number_parameters     289
_refine_ls_number_reflns         2724
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_gt          0.0409
_refine_ls_wR_factor_ref         0.0470
_cod_data_source_file            Acta-Chem-Scand-1995-49-809.cif
_cod_data_source_block           1
_cod_original_cell_volume        1864.3(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1558044
Krištofíková, Dominika; Mečiarová, Mária; Rakovský, Erik; Šebesta, Radovan; To be published in other ACS journals  () –; doi:

data_3000266
_journal_name_full               'To be published in other ACS journals'
_chemical_formula_sum            'C30 H28 Br F N4 O4'
_chemical_name_systematic
;
tert-butyl ((S)-1-benzyl-5-bromo-3-((R)-4-fluoro-3-methyl-5-oxo-1-phenyl-
-4,5-dihydro-1H-pyrazol-4-yl)-2-oxoindolin-3-yl)carbamate
;
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.7070(10)
_cell_angle_gamma                90
_cell_length_a                   9.47750(10)
_cell_length_b                   11.6057(2)
_cell_length_c                   12.6312(2)
_cell_measurement_temperature    100
_cell_volume                     1388.73(4)
_diffrn_ambient_temperature      100
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_gt          0.0902
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_cod_database_code               3000266
_cod_hold_until_date             2020-10-15
Neutron diffraction studies of CO2 clathrate hydrate: Formation from deuterated ice
Henning, R.W.; Schultz, A.J.; Thieu, V.; Halpern, Y.; Journal of Physical Chemistry A 104 (2000) 5066–5071; doi:

data_1558096
_publ_section_title
;
 Neutron diffraction studies of CO2 clathrate hydrate: Formation from
 deuterated ice
;
_journal_name_full               'Journal of Physical Chemistry A'
_journal_page_first              5066
_journal_page_last               5071
_journal_volume                  104
_journal_year                    2000
_chemical_formula_sum            'C7.34 H92 O60.68'
_chemical_name_common            46H2O*7.34CO2
_chemical_name_mineral           'CO2 clathrate hydrate sI'
_space_group_IT_number           223
_space_group_name_Hall           '-P 4n 2 3'
_space_group_name_H-M_alt        'P m -3 n'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            1
_cell_length_a                   11.81940(10)
_cell_length_b                   11.81940(10)
_cell_length_c                   11.81940(10)
_cell_volume                     1651.15(2)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      14
_cod_data_source_file            CO2-hydrate-77K.cif
_cod_data_source_block           sI-CO2
_cod_original_cell_volume        1651.149029
_cod_original_formula_sum        'O60.68 H92 C7.34'
_cod_database_code               1558096