LMucko/crystallography-open-database huggingface dataset:
Hydrogen Bond Tuning of Magnetoelectric Coupling in Metal‒Organic Frameworks
Liu, Chao; Zhai, Kun; Yu, Zhipeng; Nie, Anmin; Liu, Zhongyuan; Sun, Young; The Journal of Physical Chemistry C  (2020) –; doi:10.1021/acs.jpcc.0c03916

data_1558583
_publ_section_title
;
 Hydrogen Bond Tuning of Magnetoelectric Coupling in Metal--Organic
 Frameworks
;
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_paper_doi               10.1021/acs.jpcc.0c03916
_journal_year                    2020
_chemical_formula_sum            'C5 H11 Mn N O6'
_chemical_formula_weight         236.090
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_Int_Tables_number      167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_formula_units_Z            6
_cell_length_a                   8.3371(8)
_cell_length_b                   8.3371(8)
_cell_length_c                   22.909(5)
_cell_volume                     1379.0(4)
_refine_ls_R_factor_all          0.035
_cod_data_source_file            jp0c03916_si_001.cif
_cod_data_source_block           Mn(CHOO)3NH2(CH3)2
_cod_original_sg_symbol_Hall     -R_3_2"c
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               1558583
The Structure of a Toroidal, Neutral, Homoleptic Ni(II) Complex with a Chelate Dithiolate Ligand, [Ni6(SCH2CH2CH2S)6]
Sletten, Jorunn; Kovacs, Julie A.; Acta Chemica Scandinavica 48 (1994) 929–932; doi:10.3891/acta.chem.scand.48-0929

data_1558596
_publ_section_title
;
 The Structure of a Toroidal, Neutral, Homoleptic Ni(II) Complex with a
 Chelate Dithiolate Ligand, [Ni6(SCH2CH2CH2S)6]
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              929
_journal_page_last               932
_journal_paper_doi               10.3891/acta.chem.scand.48-0929
_journal_volume                  48
_journal_year                    1994
_chemical_formula_sum            'C18 H36 Ni6 S12'
_chemical_formula_weight         989.52
_chemical_name_common
;
[Ni6(SCH2CH2CH2S)6]
;
_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                 112.57(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   9.964(2)
_cell_length_b                   17.440(2)
_cell_length_c                   9.975(2)
_cell_volume                     1600.6(5)
_diffrn_ambient_temperature      295
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    4.2463
_exptl_crystal_density_diffrn    2.05
_refine_ls_goodness_of_fit_ref   2.378
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1255
_refine_ls_R_factor_gt           0.090
_refine_ls_wR_factor_gt          0.126
_cod_data_source_file            Acta-Chem-Scand-1994-48-929.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1558596
Pyridine-Type Complexes of Transition-Metal Halides. VI. Preparation and Characterization of 2,6- and 3,5-Dimethylpyridine Complexes of Cobalt(II) Halides; the Crystal Structure of Di(2,6-dimethylpyridinium) Tetrachlorocobaltate(II) and Dichlorotetrakis(3,5-dimethylpyridine)cobalt(II)
Kansikas, Jarno; Leskela, Markku; Kenessey, Gabor; Werner, Per-Erik; Liptay, Gyorgy; Acta Chemica Scandinavica 48 (1994) 951–959; doi:10.3891/acta.chem.scand.48-0951

data_1558597
_publ_section_title
;
 Pyridine-Type Complexes of Transition-Metal Halides. VI. Preparation and
 Characterization of 2,6- and 3,5-Dimethylpyridine Complexes of Cobalt(II)
 Halides; the Crystal Structure of Di(2,6-dimethylpyridinium)
 Tetrachlorocobaltate(II) and
 Dichlorotetrakis(3,5-dimethylpyridine)cobalt(II)
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              951
_journal_page_last               959
_journal_paper_doi               10.3891/acta.chem.scand.48-0951
_journal_volume                  48
_journal_year                    1994
_chemical_formula_sum            'C14 H20 Cl4 Co N2'
_chemical_formula_weight         417.0
_chemical_name_common
;
Di(2,6-dimethylpyridinium) Tetrachlorocobaltate(II)
;
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   16.744(3)
_cell_length_b                   8.832(2)
_cell_length_c                   13.263(3)
_cell_volume                     1961.4(7)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.414
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_F_000             852
_refine_ls_goodness_of_fit_ref   1.43
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1256
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_gt          0.0457
_cod_data_source_file            Acta-Chem-Scand-1994-48-951-1.cif
_cod_data_source_block           1
_cod_original_cell_volume        1961.4(10)
_cod_database_code               1558597
Pyridine-Type Complexes of Transition-Metal Halides. VI. Preparation and Characterization of 2,6- and 3,5-Dimethylpyridine Complexes of Cobalt(II) Halides; the Crystal Structure of Di(2,6-dimethylpyridinium) Tetrachlorocobaltate(II) and Dichlorotetrakis(3,5-dimethylpyridine)cobalt(II)
Kansikas, Jarno; Leskela, Markku; Kenessey, Gabor; Werner, Per-Erik; Liptay, Gyorgy; Acta Chemica Scandinavica 48 (1994) 951–959; doi:10.3891/acta.chem.scand.48-0951

data_1558598
_publ_section_title
;
 Pyridine-Type Complexes of Transition-Metal Halides. VI. Preparation and
 Characterization of 2,6- and 3,5-Dimethylpyridine Complexes of Cobalt(II)
 Halides; the Crystal Structure of Di(2,6-dimethylpyridinium)
 Tetrachlorocobaltate(II) and
 Dichlorotetrakis(3,5-dimethylpyridine)cobalt(II)
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              951
_journal_page_last               959
_journal_paper_doi               10.3891/acta.chem.scand.48-0951
_journal_volume                  48
_journal_year                    1994
_chemical_formula_sum            'C28 H36 Cl2 Co N4'
_chemical_formula_weight         558.4
_chemical_name_common
;
Dichlorotetrakis(3,5-dimethylpyridine)cobalt(II)
;
_space_group_IT_number           48
_space_group_name_Hall           '-P 2ab 2bc'
_space_group_name_H-M_alt        'P n n n :2'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      48
_symmetry_space_group_name_Hall  '-P 2ab 2bc'
_symmetry_space_group_name_H-M   'P n n n :2'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   11.662(3)
_cell_length_b                   11.664(3)
_cell_length_c                   10.608(3)
_cell_volume                     1443.0(7)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.802
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_F_000             586
_refine_ls_goodness_of_fit_ref   4.36
_refine_ls_number_parameters     85
_refine_ls_number_reflns         931
_refine_ls_R_factor_gt           0.0591
_refine_ls_wR_factor_gt          0.0788
_cod_data_source_file            Acta-Chem-Scand-1994-48-951-2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P n n n'
_cod_database_code               1558598
Syntheses, Structures and Magnetic Properties of Fluoro-Bridged Di- and Tetranuclear Chromium(III) Complexes with Tetrahydrosalen and Substituted Tetrahydrosalen Derivatives as Ligands. Crystal Structure of an Ethoxo-Fluoro-Bridged Dichromium(III) Complex and a Tetrafluoro-Bridged Tetrachromium(III) Complex
Bottcher, Arnd; Elias, Horst; Glerup, Jorgen; Neuburger, Markus; Olsen, Carl Erik; Paulus, Helmut; Springborg, Johan; Zehnder, Margareta; Acta Chemica Scandinavica 48 (1994) 967–980; doi:10.3891/acta.chem.scand.48-0967

data_1558599
_publ_section_title
;
 Syntheses, Structures and Magnetic Properties of Fluoro-Bridged Di- and
 Tetranuclear Chromium(III) Complexes with Tetrahydrosalen and Substituted
 Tetrahydrosalen Derivatives as Ligands. Crystal Structure of an
 Ethoxo-Fluoro-Bridged Dichromium(III) Complex and a Tetrafluoro-Bridged
 Tetrachromium(III) Complex
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              967
_journal_page_last               980
_journal_paper_doi               10.3891/acta.chem.scand.48-0967
_journal_volume                  48
_journal_year                    1994
_chemical_formula_sum            'C32 H36 Cr2 F2 N4 O4'
_chemical_formula_weight         682.64
_chemical_name_common
;
[Cr(L1)F]4
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_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                 95.34(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   18.292(5)
_cell_length_b                   18.599(5)
_cell_length_c                   17.974(5)
_cell_volume                     6088(3)
_diffrn_ambient_temperature      297
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.750
_exptl_crystal_density_diffrn    1.49
_exptl_crystal_F_000             4064
_refine_ls_number_parameters     397
_refine_ls_number_reflns         3979
_refine_ls_R_factor_gt           0.0659
_refine_ls_wR_factor_gt          0.0519
_cod_data_source_file            Acta-Chem-Scand-1994-48-967-1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1558599
Syntheses, Structures and Magnetic Properties of Fluoro-Bridged Di- and Tetranuclear Chromium(III) Complexes with Tetrahydrosalen and Substituted Tetrahydrosalen Derivatives as Ligands. Crystal Structure of an Ethoxo-Fluoro-Bridged Dichromium(III) Complex and a Tetrafluoro-Bridged Tetrachromium(III) Complex
Bottcher, Arnd; Elias, Horst; Glerup, Jorgen; Neuburger, Markus; Olsen, Carl Erik; Paulus, Helmut; Springborg, Johan; Zehnder, Margareta; Acta Chemica Scandinavica 48 (1994) 967–980; doi:10.3891/acta.chem.scand.48-0967

data_1558600
_publ_section_title
;
 Syntheses, Structures and Magnetic Properties of Fluoro-Bridged Di- and
 Tetranuclear Chromium(III) Complexes with Tetrahydrosalen and Substituted
 Tetrahydrosalen Derivatives as Ligands. Crystal Structure of an
 Ethoxo-Fluoro-Bridged Dichromium(III) Complex and a Tetrafluoro-Bridged
 Tetrachromium(III) Complex
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              967
_journal_page_last               980
_journal_paper_doi               10.3891/acta.chem.scand.48-0967
_journal_volume                  48
_journal_year                    1994
_chemical_formula_sum            'C62 H95 Cr2 F N4 O6'
_chemical_formula_weight         1115.454
_chemical_name_common
;
[(CrL5)2(F)(CH3CH2O)].H2O
;
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.
_cell_angle_beta                 128.024(9)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   25.274(2)
_cell_length_b                   9.009(1)
_cell_length_c                   18.182(2)
_cell_volume                     3261.2(7)
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_exptl_absorpt_coefficient_mu    3.1739
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_F_000             1200
_refine_ls_number_parameters     353
_refine_ls_number_reflns         2585
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_gt          0.0553
_cod_data_source_file            Acta-Chem-Scand-1994-48-967-2.cif
_cod_data_source_block           2
_cod_original_cell_volume        3261.93(65)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               1558600
Synthesis, Structure and Magnetic Properties of Mono- and Dinuclear Chromium(III) Complexes with Tetrahydrosalen and Substituted Tetrahydrosalen Derivatives as Ligands. Crystal Structure of a Phenoxo-Bridged Dichromium(III) Complex
Bottcher, Arnd; Elias, Horst; Glerup, Jorgen; Neuburger, Markus; Olsen, Carl Erik; Springborg, Johan; Weihe, Hogni; Zehnder, Margareta; Acta Chemica Scandinavica 48 (1994) 981–988; doi:10.3891/acta.chem.scand.48-0981

data_1558601
_publ_section_title
;
 Synthesis, Structure and Magnetic Properties of Mono- and Dinuclear
 Chromium(III) Complexes with Tetrahydrosalen and Substituted
 Tetrahydrosalen Derivatives as Ligands. Crystal Structure of a
 Phenoxo-Bridged Dichromium(III) Complex
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              981
_journal_page_last               988
_journal_paper_doi               10.3891/acta.chem.scand.48-0981
_journal_volume                  48
_journal_year                    1994
_chemical_formula_sum            'C32 H36 Cl2 Cr2 N4 O4'
_chemical_formula_weight         715.57
_chemical_name_common
;
[CrL1Cl]2
;
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.205(1)
_cell_length_b                   15.631(2)
_cell_length_c                   24.426(1)
_cell_volume                     3132.7(6)
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_exptl_absorpt_coefficient_mu    7.7844
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_F_000             1480
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2146
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_gt          0.0431
_cod_data_source_file            Acta-Chem-Scand-1994-48-981.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C32 H36 Cr2 Cl2 N4 O4'
_cod_database_code               1558601
X-Ray Crystallographic Study of Ce2Si2O7
Christensen, A. Norlund; Hazell, R. G.; Acta Chemica Scandinavica 48 (1994) 1012–1014; doi:10.3891/acta.chem.scand.48-1012

data_1558602
_publ_section_title
;
 X-Ray Crystallographic Study of Ce2Si2O7
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1012
_journal_page_last               1014
_journal_paper_doi               10.3891/acta.chem.scand.48-1012
_journal_volume                  48
_journal_year                    1994
_chemical_formula_sum            'Ce2 O7 Si2'
_chemical_formula_weight         448.399
_chemical_name_common
;
Ce2Si2O7
;
_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                 112.26(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   5.4116(7)
_cell_length_b                   8.742(3)
_cell_length_c                   14.158(3)
_cell_volume                     619.9(3)
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    15.1
_exptl_crystal_density_diffrn    4.80
_exptl_crystal_F_000             800
_refine_ls_number_reflns         2806
_refine_ls_R_factor_gt           0.070
_refine_ls_wR_factor_gt          0.071
_cod_data_source_file            Acta-Chem-Scand-1994-48-1012.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1558602
Crystal Structure of Nalpha-Di-t-Butoxycarbonyl L-Alanine
Gustafsson, Torbjorn; Gunnarsson, Kerstin; Acta Chemica Scandinavica 47 (1993) 33–37; doi:10.3891/acta.chem.scand.47-0033

data_1558603
_publ_section_title
;
 Crystal Structure of Nalpha-Di-t-Butoxycarbonyl L-Alanine
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              33
_journal_page_last               37
_journal_paper_doi               10.3891/acta.chem.scand.47-0033
_journal_volume                  47
_journal_year                    1993
_chemical_formula_sum            'C13 H23 N O6'
_chemical_formula_weight         289.33
_chemical_name_common
;
Nalpha-Di-t-Butoxycarbonyl L-Alanine
;
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.
_cell_angle_beta                 90.291(8)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   11.548(1)
_cell_length_b                   10.799(1)
_cell_length_c                   12.789(1)
_cell_volume                     1594.9(2)
_diffrn_ambient_temperature      297
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.0896
_exptl_crystal_density_diffrn    1.22
_refine_ls_goodness_of_fit_ref   1.95
_refine_ls_number_parameters     603
_refine_ls_number_reflns         9616
_refine_ls_R_factor_gt           0.050
_refine_ls_wR_factor_gt          0.066
_cod_data_source_file            Acta-Chem-Scand-1993-47-33.cif
_cod_data_source_block           1
_cod_original_cell_volume        1584.8(4)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1558603
Crystal Structure of N(6),N(6)-Dimethyladeninium Hemisulfate Hydrate. The Tautomerism of N(6)-Substituted Adeninium Ions Elucidated by Molecular-Packing Analysis
Dahl, Tor; Acta Chemica Scandinavica 47 (1993) 38–42; doi:10.3891/acta.chem.scand.47-0038

data_1558604
_publ_section_title
;
 Crystal Structure of N(6),N(6)-Dimethyladeninium Hemisulfate Hydrate. The
 Tautomerism of N(6)-Substituted Adeninium Ions Elucidated by
 Molecular-Packing Analysis
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              38
_journal_page_last               42
_journal_paper_doi               10.3891/acta.chem.scand.47-0038
_journal_volume                  47
_journal_year                    1993
_chemical_formula_sum            'C14 H24 N10 O6 S'
_chemical_formula_weight         460.48
_chemical_name_common
;
N(6),N(6)-Dimethyladeninium Hemisulfate Hydrate
;
_space_group_IT_number           9
_space_group_name_Hall           'I -2ya'
_space_group_name_H-M_alt        'I 1 a 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'I -2ya'
_symmetry_space_group_name_H-M   'I 1 a 1'
_cell_angle_alpha                90.
_cell_angle_beta                 101.47(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.003(3)
_cell_length_b                   41.213(11)
_cell_length_c                   7.062(2)
_cell_volume                     1997.5(12)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_exptl_absorpt_coefficient_mu    1.927
_exptl_crystal_density_diffrn    1.531
_refine_ls_number_reflns         1933
_refine_ls_R_factor_gt           0.054
_refine_ls_wR_factor_gt          0.069
_cod_data_source_file            Acta-Chem-Scand-1993-47-38.cif
_cod_data_source_block           1
_cod_depositor_comments
;

2022-06-21
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C7 H12 N5 O3 S0.5'
_cod_original_formula_weight         230.24
_cod_original_formula_units_Z            8
_cod_original_cell_volume        1997.5(11)
_cod_original_sg_symbol_H-M      'I a'
_cod_database_code               1558604
Tobacco Chemistry. 75. Two New Cembratrienetriols from Tobacco
Forsblom, Ingrid; Berg, Jan-Eric; Wahlberg, Inger; Acta Chemica Scandinavica 47 (1993) 80–88; doi:10.3891/acta.chem.scand.47-0080

data_1558622
_publ_section_title
;
 Tobacco Chemistry. 75. Two New Cembratrienetriols from Tobacco
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              80
_journal_page_last               88
_journal_paper_doi               10.3891/acta.chem.scand.47-0080
_journal_volume                  47
_journal_year                    1993
_chemical_formula_moiety         'C22 H36 O4, 0.5(H2 O)'
_chemical_formula_sum            'C22 H37 O4.5'
_chemical_formula_weight         373.03
_chemical_name_common
;
2(C22H36O4).H2O
;
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.
_cell_angle_beta                 96.79(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   11.1233(20)
_cell_length_b                   11.6830(19)
_cell_length_c                   17.7141(30)
_cell_volume                     2285.9(7)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    1.118
_exptl_crystal_density_diffrn    2.17
_refine_ls_number_parameters     770
_refine_ls_number_reflns         3650
_refine_ls_R_factor_gt           0.063
_refine_ls_wR_factor_gt          0.070
_cod_data_source_file            Acta-Chem-Scand-1993-47-80.cif
_cod_data_source_block           1
_cod_depositor_comments
;

2022-04-19
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C44 H74 O9'
_cod_original_formula_weight         746.06
_cod_original_formula_moiety         '2(C22 H36 O4), H2 O'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        2285.8(6)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1558622