LMucko/crystallography-open-database huggingface dataset:
Photochemical Nitration by Tetranitromethane. Part XXX. Product Isolation and Identification in the Photochemical Reaction of Dibenzofuran
Butts, Craig P.; Eberson, Lennart; Hartshorn, Michael P.; Robinson, Ward T.; Wood, Bryan R.; Acta Chemica Scandinavica 50 (1996) 587–595; doi:10.3891/acta.chem.scand.50-0587

data_1557554
_publ_section_title
;
 Photochemical Nitration by Tetranitromethane. Part XXX. Product Isolation
 and Identification in the Photochemical Reaction of Dibenzofuran
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              587
_journal_page_last               595
_journal_paper_doi               10.3891/acta.chem.scand.50-0587
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C13 H8 N4 O9'
_chemical_formula_weight         364.224
_chemical_name_common
;
t-2-Nitro-r-1-trinitromethyl-1,2-dihydrodibenzofuran 
;
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   12.160(3)
_cell_length_b                   8.519(2)
_cell_length_c                   27.78(1)
_cell_volume                     2877.8(14)
_diffrn_ambient_temperature      163
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.137
_exptl_crystal_density_diffrn    1.608
_refine_ls_number_reflns         1488
_refine_ls_R_factor_gt           0.034
_refine_ls_wR_factor_ref         0.057
_cod_data_source_file            Acta-Chem-Scand-1996-50-587-1.cif
_cod_data_source_block           3
_cod_original_cell_volume        2877.2(1)
_cod_database_code               1557554
Photochemical Nitration by Tetranitromethane. Part XXX. Product Isolation and Identification in the Photochemical Reaction of Dibenzofuran
Butts, Craig P.; Eberson, Lennart; Hartshorn, Michael P.; Robinson, Ward T.; Wood, Bryan R.; Acta Chemica Scandinavica 50 (1996) 587–595; doi:10.3891/acta.chem.scand.50-0587

data_1557555
_publ_section_title
;
 Photochemical Nitration by Tetranitromethane. Part XXX. Product Isolation
 and Identification in the Photochemical Reaction of Dibenzofuran
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              587
_journal_page_last               595
_journal_paper_doi               10.3891/acta.chem.scand.50-0587
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C13 H9 N3 O8'
_chemical_formula_weight         335.23
_chemical_name_common
;
c-4-Hydroxy-r-1-trinitromethyl-1,4-dihydrodibenzofuran 
;
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      56
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   9.386(4)
_cell_length_b                   10.914(4)
_cell_length_c                   26.294(9)
_cell_volume                     2693.5(18)
_diffrn_ambient_temperature      166
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.141
_exptl_crystal_density_diffrn    1.653
_refine_ls_number_reflns         721
_refine_ls_R_factor_gt           0.079
_refine_ls_wR_factor_ref         0.093
_cod_data_source_file            Acta-Chem-Scand-1996-50-587-2.cif
_cod_data_source_block           2
_cod_depositor_comments
'C3 y coordinate modified (guessed...) from 0.0366(9) to 0.9366(9)'
_cod_database_code               1557555
Photochemical Nitration by Tetranitromethane. Part XXX. Product Isolation and Identification in the Photochemical Reaction of Dibenzofuran
Butts, Craig P.; Eberson, Lennart; Hartshorn, Michael P.; Robinson, Ward T.; Wood, Bryan R.; Acta Chemica Scandinavica 50 (1996) 587–595; doi:10.3891/acta.chem.scand.50-0587

data_1557556
_publ_section_title
;
 Photochemical Nitration by Tetranitromethane. Part XXX. Product Isolation
 and Identification in the Photochemical Reaction of Dibenzofuran
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              587
_journal_page_last               595
_journal_paper_doi               10.3891/acta.chem.scand.50-0587
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C13 H7 N3 O7'
_chemical_formula_weight         317.22
_chemical_name_common
;
3-Trinitromethyldibenzofuran
;
_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                 108.83(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   12.296(4)
_cell_length_b                   6.893(4)
_cell_length_c                   16.337(6)
_cell_volume                     1310.6(10)
_diffrn_ambient_temperature      163
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.134
_refine_ls_number_reflns         1689
_refine_ls_R_factor_gt           0.050
_refine_ls_wR_factor_ref         0.148
_cod_data_source_file            Acta-Chem-Scand-1996-50-587-3.cif
_cod_data_source_block           3
_cod_original_cell_volume        1311(1)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1557556
Syntheses and Structure Determinations of Two Copper(II)‒Thione Complexes
Heldal, Hilde E.; Sletten, Jorunn; Acta Chemica Scandinavica 50 (1996) 596–602; doi:10.3891/acta.chem.scand.50-0596

data_1557557
_publ_section_title
;
 Syntheses and Structure Determinations of Two Copper(II)--Thione
 Complexes
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              596
_journal_page_last               602
_journal_paper_doi               10.3891/acta.chem.scand.50-0596
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C12 H20 Cu N8 O10 S'
_chemical_formula_weight         531.94
_chemical_name_common
;
[Cu(bpy)(atth)(H2O)](NO3)2.3H2O
;
_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                108.58(4)
_cell_angle_beta                 97.26(3)
_cell_angle_gamma                97.01(4)
_cell_formula_units_Z            2
_cell_length_a                   7.294(3)
_cell_length_b                   12.223(6)
_cell_length_c                   12.428(4)
_cell_volume                     1026.2(8)
_diffrn_ambient_temperature      95
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.2299
_exptl_crystal_density_diffrn    1.721
_refine_ls_goodness_of_fit_ref   1.299
_refine_ls_number_parameters     370
_refine_ls_number_reflns         3019
_refine_ls_R_factor_gt           0.029
_refine_ls_wR_factor_gt          0.036
_cod_data_source_file            Acta-Chem-Scand-1996-50-596-1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
No thermal parameter in the paper,
arbitrary value U = 0.02 provided
;
_cod_database_code               1557557
Syntheses and Structure Determinations of Two Copper(II)‒Thione Complexes
Heldal, Hilde E.; Sletten, Jorunn; Acta Chemica Scandinavica 50 (1996) 596–602; doi:10.3891/acta.chem.scand.50-0596

data_1557558
_publ_section_title
;
 Syntheses and Structure Determinations of Two Copper(II)--Thione
 Complexes
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              596
_journal_page_last               602
_journal_paper_doi               10.3891/acta.chem.scand.50-0596
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C16 H20 Cu N8 O7 S'
_chemical_formula_weight         531.99
_chemical_name_common
;
[Cu(bpy)(imthim)(NO3)](NO3).H2O
;
_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                68.21(1)
_cell_angle_beta                 68.52(1)
_cell_angle_gamma                62.53(1)
_cell_formula_units_Z            2
_cell_length_a                   9.746(1)
_cell_length_b                   10.370(2)
_cell_length_c                   12.576(2)
_cell_volume                     1017.4(3)
_diffrn_ambient_temperature      103
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.2308
_exptl_crystal_density_diffrn    1.736
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_number_parameters     379
_refine_ls_number_reflns         2595
_refine_ls_R_factor_gt           0.034
_refine_ls_wR_factor_gt          0.035
_cod_data_source_file            Acta-Chem-Scand-1996-50-596-2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
No thermal parameter in the paper,
arbitrary value U = 0.02 provided
;
_cod_original_cell_volume        1017.5(3)
_cod_database_code               1557558
Molecular and Crystal Structure of Sodium Diatrizoate, an X-Ray Contrast Agent
Tonnesen, Lisbeth Ehnebom; Pedersen, Berit Fjaertoft; Klaveness, Jo; Acta Chemica Scandinavica 50 (1996) 603–608; doi:10.3891/acta.chem.scand.50-0603

data_1557559
_publ_section_title
;
 Molecular and Crystal Structure of Sodium Diatrizoate, an X-Ray Contrast
 Agent
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              603
_journal_page_last               608
_journal_paper_doi               10.3891/acta.chem.scand.50-0603
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C11 H16 I3 N2 Na O8'
_chemical_formula_weight         707.96
_chemical_name_common
;
Sodium Diatrizoate
;
_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                76.32(2)
_cell_angle_beta                 84.56(2)
_cell_angle_gamma                63.50(1)
_cell_formula_units_Z            4
_cell_length_a                   11.754(2)
_cell_length_b                   13.091(3)
_cell_length_c                   15.129(4)
_cell_volume                     2024.1(8)
_diffrn_ambient_temperature      138
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    4.640
_exptl_crystal_density_diffrn    2.32
_exptl_crystal_F_000             1320
_refine_ls_goodness_of_fit_ref   2.25
_refine_ls_number_reflns         7678
_refine_ls_R_factor_gt           0.027
_refine_ls_wR_factor_gt          0.028
_cod_data_source_file            Acta-Chem-Scand-1996-50-603.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C11 H16 I3 Na N2 O8'
_cod_database_code               1557559
Reaction between 2-Phenyl-1,1-dicyanoallyl Anion and N-Methyl-2,2-dimethylpropionitrilium and N1,N2,N2-Trimethyl-2,2-dimethylpropionylamidinium Trifluoromethanesulfonates
Kolsaker, Per; Karlsen, Hege; Romming, Christian; Acta Chemica Scandinavica 50 (1996) 623–632; doi:10.3891/acta.chem.scand.50-0623

data_1557563
_publ_section_title
;
 Reaction between 2-Phenyl-1,1-dicyanoallyl Anion and
 N-Methyl-2,2-dimethylpropionitrilium and
 N1,N2,N2-Trimethyl-2,2-dimethylpropionylamidinium
 Trifluoromethanesulfonates
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              623
_journal_page_last               632
_journal_paper_doi               10.3891/acta.chem.scand.50-0623
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C18 H19 N3 O'
_chemical_formula_weight         293.37
_chemical_name_common
;
N-(4,4-Dicyano-3-phenyl-1,3-butadieny1)-N,2,2-trimethyl-propanamide
;
_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                 104.74(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   15.523(2)
_cell_length_b                   9.179(2)
_cell_length_c                   23.876(4)
_cell_volume                     3290.0(10)
_diffrn_ambient_temperature      138
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_crystal_density_diffrn    1.184
_refine_ls_goodness_of_fit_ref   2.06
_refine_ls_number_parameters     1084
_refine_ls_number_reflns         4962
_refine_ls_R_factor_gt           0.043
_refine_ls_wR_factor_gt          0.043
_cod_data_source_file            Acta-Chem-Scand-1996-50-623-1.cif
_cod_data_source_block           1
_cod_original_cell_volume        3290.0(11)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1557563
Reaction between 2-Phenyl-1,1-dicyanoallyl Anion and N-Methyl-2,2-dimethylpropionitrilium and N1,N2,N2-Trimethyl-2,2-dimethylpropionylamidinium Trifluoromethanesulfonates
Kolsaker, Per; Karlsen, Hege; Romming, Christian; Acta Chemica Scandinavica 50 (1996) 623–632; doi:10.3891/acta.chem.scand.50-0623

data_1557564
_publ_section_title
;
 Reaction between 2-Phenyl-1,1-dicyanoallyl Anion and
 N-Methyl-2,2-dimethylpropionitrilium and
 N1,N2,N2-Trimethyl-2,2-dimethylpropionylamidinium
 Trifluoromethanesulfonates
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              623
_journal_page_last               632
_journal_paper_doi               10.3891/acta.chem.scand.50-0623
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C14 H13 N3'
_chemical_formula_weight         223.28
_chemical_name_common
;
(3-(N,N-Dimethylamino)-1-pheny1-2-propenylidene)propanedinitrile
;
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.641(2)
_cell_length_b                   11.088(2)
_cell_length_c                   14.632(3)
_cell_volume                     1239.7(5)
_diffrn_ambient_temperature      138
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_crystal_density_diffrn    1.196
_refine_ls_goodness_of_fit_ref   2.60
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2725
_refine_ls_R_factor_gt           0.045
_refine_ls_wR_factor_gt          0.050
_cod_data_source_file            Acta-Chem-Scand-1996-50-623-2.cif
_cod_data_source_block           1
_cod_original_cell_volume        1239.7(4)
_cod_database_code               1557564
Photochemical Nitration by Tetranitromethane, Part XXXI. The Photochemical Reaction of 1,2,3,4-Tetramethylbenzene and Tetranitromethane
Butts, Craig P.; Eberson, Lennart; Fulton, Karen L.; Hartshorn, Michael P.; Jamieson, Geoffrey B.; Robinson, Ward T.; Acta Chemica Scandinavica 50 (1996) 735–744; doi:10.3891/acta.chem.scand.50-0735

data_1557565
_publ_section_title
;
 Photochemical Nitration by Tetranitromethane, Part XXXI. The
 Photochemical Reaction of 1,2,3,4-Tetramethylbenzene and
 Tetranitromethane
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              735
_journal_page_last               744
_journal_paper_doi               10.3891/acta.chem.scand.50-0735
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C11 H14 N4 O8'
_chemical_formula_weight         330.26
_chemical_name_common
;
1, 2, 3, 4-Tetramethyl-r-3-nitro-c-6-trinitromethylcyclo-hexa-1,4-diene
;
_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                 94.90(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   8.317(1)
_cell_length_b                   10.277(2)
_cell_length_c                   33.100(2)
_cell_volume                     2818.8(7)
_diffrn_ambient_temperature      151
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.134
_exptl_crystal_density_diffrn    1.556
_refine_ls_number_reflns         805
_refine_ls_R_factor_gt           0.038
_refine_ls_wR_factor_gt          0.044
_cod_data_source_file            Acta-Chem-Scand-1996-50-735-1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1557565
Photochemical Nitration by Tetranitromethane, Part XXXI. The Photochemical Reaction of 1,2,3,4-Tetramethylbenzene and Tetranitromethane
Butts, Craig P.; Eberson, Lennart; Fulton, Karen L.; Hartshorn, Michael P.; Jamieson, Geoffrey B.; Robinson, Ward T.; Acta Chemica Scandinavica 50 (1996) 735–744; doi:10.3891/acta.chem.scand.50-0735

data_1557566
_publ_section_title
;
 Photochemical Nitration by Tetranitromethane, Part XXXI. The
 Photochemical Reaction of 1,2,3,4-Tetramethylbenzene and
 Tetranitromethane
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              735
_journal_page_last               744
_journal_paper_doi               10.3891/acta.chem.scand.50-0735
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C11 H13 N3 O6'
_chemical_formula_weight         283.24
_chemical_name_common
;
2,3,4,5-Tetramethyl-1-trinitromethylbenzene
;
_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                 90.25(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   9.846(5)
_cell_length_b                   16.829(7)
_cell_length_c                   15.585(8)
_cell_volume                     2582(2)
_diffrn_ambient_temperature      166
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.12
_exptl_crystal_density_diffrn    1.457
_refine_ls_number_reflns         2219
_refine_ls_R_factor_gt           0.098
_refine_ls_wR_factor_ref         0.314
_cod_data_source_file            Acta-Chem-Scand-1996-50-735-2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1557566
Crystal Structure of Diphenylbis(diphenyldithiophosphinato)lead(IV), PbPh2(S2PPh2)2
Olafsson, Sigurjon Norberg; Petersen, Thomas Nordahl; Andersen, Peter; Acta Chemica Scandinavica 50 (1996) 745–748; doi:10.3891/acta.chem.scand.50-0745

data_1557574
_publ_section_title
;
 Crystal Structure of Diphenylbis(diphenyldithiophosphinato)lead(IV),
 PbPh2(S2PPh2)2
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              745
_journal_page_last               748
_journal_paper_doi               10.3891/acta.chem.scand.50-0745
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C36 H30 P2 Pb S4'
_chemical_formula_weight         859.97
_chemical_name_common
;
Diphenylbis(diphenyldithiophosphinato)lead(IV), PbPh2(S2PPh2)2
;
_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                 122.15(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   26.690(4)
_cell_length_b                   6.482(2)
_cell_length_c                   23.001(3)
_cell_volume                     3369.1(13)
_diffrn_ambient_temperature      122
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    5.376
_exptl_crystal_density_diffrn    1.695
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4618
_refine_ls_R_factor_gt           0.032
_refine_ls_wR_factor_ref         0.078
_cod_data_source_file            Acta-Chem-Scand-1996-50-745-1.cif
_cod_data_source_block           1
_cod_original_cell_volume        3369.0(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1557574