LMucko/crystallography-open-database huggingface dataset:
Ca-doped rare earth perovskite materials for tailored exsolution of metal nanoparticles
Lindenthal, Lorenz; Ruh, Thomas; Rameshan, Raffael; Summerer, Harald; Nenning, Andreas; Herzig, Christopher; Löffler, Stefan; Limbeck, Andreas; Opitz, Alexander Karl; Blaha, Peter; Rameshan, Christoph; Acta Crystallographica Section B 76 (2020) –; doi:10.1107/S2052520620013475

data_2108698
_publ_section_title
;
 Ca-doped rare earth perovskite materials for tailored exsolution of metal
 nanoparticles
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_paper_doi               10.1107/S2052520620013475
_journal_volume                  76
_journal_year                    2020
_chemical_formula_structural     'Nd0.88 Ca0.12 Fe O3'
_chemical_formula_sum            'Ca0.12 Fe Nd0.88 O3'
_chemical_formula_weight         235.58
_chemical_name_common            'Neodymium calcium ferrite'
_chemical_name_systematic        'Neodymium calcium iron oxide'
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 88.786474
_cell_angle_gamma                90.000000
_cell_formula_units_Z            8
_cell_length_a                   7.793071
_cell_length_b                   7.757502
_cell_length_c                   7.793071
_cell_measurement_temperature    0.0
_cell_volume                     471.023
_cod_data_source_file            je5034sup1.cif
_cod_data_source_block           Nd0.9_DFT
_cod_original_cell_volume        471.0226
_cod_original_formula_sum        'Nd0.88 Ca0.12 Fe O3'
_cod_database_code               2108698
_refine_date                     '29- 6-2020'
_refine_method                   'generated from Wien2k code'
Ca-doped rare earth perovskite materials for tailored exsolution of metal nanoparticles
Lindenthal, Lorenz; Ruh, Thomas; Rameshan, Raffael; Summerer, Harald; Nenning, Andreas; Herzig, Christopher; Löffler, Stefan; Limbeck, Andreas; Opitz, Alexander Karl; Blaha, Peter; Rameshan, Christoph; Acta Crystallographica Section B 76 (2020) –; doi:10.1107/S2052520620013475

data_2108699
_publ_section_title
;
 Ca-doped rare earth perovskite materials for tailored exsolution of metal
 nanoparticles
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_paper_doi               10.1107/S2052520620013475
_journal_volume                  76
_journal_year                    2020
_chemical_formula_structural     'Nd0.5 Ca0.5 Fe O3'
_chemical_formula_sum            'Ca0.5 Fe Nd0.5 O3'
_chemical_formula_weight         196.00
_chemical_name_common            'Neodymium calcium ferrite'
_chemical_name_systematic        'Neodymium calcium iron oxide'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4
_cell_length_a                   5.568580
_cell_length_b                   7.757502
_cell_length_c                   5.451869
_cell_measurement_temperature    0.0
_cell_volume                     235.511
_cod_data_source_file            je5034sup1.cif
_cod_data_source_block           Nd0.6_DFT
_cod_original_cell_volume        235.5113
_cod_original_formula_sum        'Nd0.5 Ca0.5 Fe O3'
_cod_database_code               2108699
_refine_date                     '29- 6-2020'
_refine_method                   'generated from Wien2k code'
The Crystal Structures of mer-Trichloro(1,2-ethanediamine)(2-aminoethylammonium)iridium(III) Chloride Hydrate, mer-[Ir(en)(enH)Cl3]Cl.H2O, and its Conjugate Base, mer-[Ir(en)(en*)Cl3]
Galsbol, F.; Glowiak, T.; Hammershoi, A.; Hammershoi (nee Rasmussen), B. S.; Larsen, S.; Wilgocki, M.; Acta Chemica Scandinavica 44 (1990) 31–35; doi:10.3891/acta.chem.scand.44-0031

data_1559544
_publ_section_title
;
 The Crystal Structures of
 mer-Trichloro(1,2-ethanediamine)(2-aminoethylammonium)iridium(III)
 Chloride Hydrate, mer-[Ir(en)(enH)Cl3]Cl.H2O, and its Conjugate Base,
 mer-[Ir(en)(en*)Cl3]
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              31
_journal_page_last               35
_journal_paper_doi               10.3891/acta.chem.scand.44-0031
_journal_volume                  44
_journal_year                    1990
_chemical_formula_sum            'C4 H19 Cl4 Ir N4 O'
_chemical_formula_weight         473.24
_chemical_name_common
;
mer-[Ir(en)(enH)Cl3]Cl.H2O
;
_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                 97.21(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   11.536(2)
_cell_length_b                   11.253(1)
_cell_length_c                   10.200(1)
_cell_volume                     1313.6(3)
_diffrn_ambient_temperature      296
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    10.928
_exptl_crystal_density_diffrn    2.39
_exptl_crystal_F_000             839
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2231
_refine_ls_R_factor_gt           0.020
_refine_ls_wR_factor_gt          0.022
_cod_data_source_file            Acta-Chem-Scand-1990-44-31-1.cif
_cod_data_source_block           1
_cod_original_cell_volume        1313.6(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1559544
The Crystal Structures of mer-Trichloro(1,2-ethanediamine)(2-aminoethylammonium)iridium(III) Chloride Hydrate, mer-[Ir(en)(enH)Cl3]Cl.H2O, and its Conjugate Base, mer-[Ir(en)(en*)Cl3]
Galsbol, F.; Glowiak, T.; Hammershoi, A.; Hammershoi (nee Rasmussen), B. S.; Larsen, S.; Wilgocki, M.; Acta Chemica Scandinavica 44 (1990) 31–35; doi:10.3891/acta.chem.scand.44-0031

data_1559545
_publ_section_title
;
 The Crystal Structures of
 mer-Trichloro(1,2-ethanediamine)(2-aminoethylammonium)iridium(III)
 Chloride Hydrate, mer-[Ir(en)(enH)Cl3]Cl.H2O, and its Conjugate Base,
 mer-[Ir(en)(en*)Cl3]
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              31
_journal_page_last               35
_journal_paper_doi               10.3891/acta.chem.scand.44-0031
_journal_volume                  44
_journal_year                    1990
_chemical_formula_sum            'C4 H16 Cl3 Ir N4'
_chemical_formula_weight         418.76
_chemical_name_common
;
mer-[Ir(en)(en*)Cl3]
;
_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                 90.97(4)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.122(3)
_cell_length_b                   9.904(3)
_cell_length_c                   14.199(4)
_cell_volume                     1142.0(6)
_diffrn_ambient_temperature      291
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    13.1
_exptl_crystal_density_diffrn    2.423
_exptl_crystal_F_000             736
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1078
_refine_ls_R_factor_gt           0.026
_refine_ls_wR_factor_gt          0.029
_cod_data_source_file            Acta-Chem-Scand-1990-44-31-2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1559545
Crystal Structure of the Disordered, Trigonal Form of the 1:1 Complex between Hexamethylbenzene and Fluoranil at 23 and -50 degrees C
Dahl, Tor; Acta Chemica Scandinavica 44 (1990) 56–60; doi:10.3891/acta.chem.scand.44-0056

data_1559546
_publ_section_title
;
 Crystal Structure of the Disordered, Trigonal Form of the 1:1 Complex
 between Hexamethylbenzene and Fluoranil at 23 and -50 degrees C
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              56
_journal_page_last               60
_journal_paper_doi               10.3891/acta.chem.scand.44-0056
_journal_volume                  44
_journal_year                    1990
_chemical_formula_sum            'C18 H18 F4 O2'
_chemical_formula_weight         342.33
_chemical_name_common
;
hexamethylbenzene-fluoranil
;
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            3
_cell_length_a                   14.584(2)
_cell_length_b                   14.584(2)
_cell_length_c                   6.710(5)
_cell_volume                     1236.0(10)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.130
_exptl_crystal_density_diffrn    1.380
_refine_ls_number_reflns         159
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_gt          0.0513
_cod_data_source_file            Acta-Chem-Scand-1990-44-56-1.cif
_cod_data_source_block           1
_cod_original_cell_volume        1236.0(9)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               1559546
Crystal Structure of the Disordered, Trigonal Form of the 1:1 Complex between Hexamethylbenzene and Fluoranil at 23 and -50 degrees C
Dahl, Tor; Acta Chemica Scandinavica 44 (1990) 56–60; doi:10.3891/acta.chem.scand.44-0056

data_1559547
_publ_section_title
;
 Crystal Structure of the Disordered, Trigonal Form of the 1:1 Complex
 between Hexamethylbenzene and Fluoranil at 23 and -50 degrees C
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              56
_journal_page_last               60
_journal_paper_doi               10.3891/acta.chem.scand.44-0056
_journal_volume                  44
_journal_year                    1990
_chemical_formula_sum            'C18 H18 F4 O2'
_chemical_formula_weight         342.33
_chemical_name_common
;
hexamethylbenzene-fluoranil
;
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            3
_cell_length_a                   14.525(6)
_cell_length_b                   14.525(6)
_cell_length_c                   6.634(3)
_cell_volume                     1212.1(9)
_diffrn_ambient_temperature      223
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.132
_exptl_crystal_density_diffrn    1.407
_refine_ls_number_reflns         211
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_gt          0.0612
_cod_data_source_file            Acta-Chem-Scand-1990-44-56-2.cif
_cod_data_source_block           2
_cod_original_cell_volume        1212.1(11)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               1559547
A Synchrotron X-Ray Powder Diffraction Study of the Structure of trans-Dichlorotitanium(IV) Tetraphenylporphyrin
Christensen, A. Norlund; Grand, A.; Lehmann, M. S.; Cox, D. E.; Acta Chemica Scandinavica 44 (1990) 103–105; doi:10.3891/acta.chem.scand.44-0103

data_1559550
_publ_section_title
;
 A Synchrotron X-Ray Powder Diffraction Study of the Structure of
 trans-Dichlorotitanium(IV) Tetraphenylporphyrin
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              103
_journal_page_last               105
_journal_paper_doi               10.3891/acta.chem.scand.44-0103
_journal_volume                  44
_journal_year                    1990
_chemical_formula_sum            'C44 H28 Cl2 N4 Ti'
_chemical_formula_weight         731.492
_chemical_name_common
;
trans-Dichlorotitanium(IV) Tetraphenylporphyrin
;
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      87
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   13.5956(2)
_cell_length_b                   13.5956(2)
_cell_length_c                   9.8681(1)
_cell_volume                     1824.02(4)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         synchrotron
_diffrn_radiation_wavelength     1.315
_exptl_absorpt_coefficient_mu    2.298
_exptl_crystal_density_diffrn    1.28
_exptl_crystal_F_000             724
_pd_proc_ls_prof_wR_expected     0.092
_pd_proc_ls_prof_wR_factor       0.073
_refine_ls_number_parameters     35
_refine_ls_R_I_factor            0.128
_cod_data_source_file            Acta-Chem-Scand-1990-44-103.cif
_cod_data_source_block           1
_cod_original_cell_volume        1824.02(6)
_cod_database_code               1559550
Organic 'Hypervalent' Bromine Compounds: the Structure of a Linear N-Bromotetramethylsuccinimide-Tetramethylsuccinimidate Complex in the Solid State
Elding, M.; Albertsson, J.; Svensson, G.; Eberson, L.; Acta Chemica Scandinavica 44 (1990) 135–138; doi:10.3891/acta.chem.scand.44-0135

data_1559551
_publ_section_title
;
 Organic 'Hypervalent' Bromine Compounds: the Structure of a Linear
 N-Bromotetramethylsuccinimide-Tetramethylsuccinimidate Complex in the
 Solid State
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              135
_journal_page_last               138
_journal_paper_doi               10.3891/acta.chem.scand.44-0135
_journal_volume                  44
_journal_year                    1990
_chemical_formula_sum            'C24 H44 Br N3 O4'
_chemical_formula_weight         518.5
_chemical_name_common
;
tetraethylammonium   
bis(2,2,3,3-tetramethyl-2,5-pyrrolidinedionato)bromate(1-)
[N(C2H5)4][Br(C8H12NO2)2]
;
_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                   9.739(3)
_cell_length_b                   25.869(5)
_cell_length_c                   10.942(2)
_cell_volume                     2756.7(11)
_diffrn_ambient_temperature      173
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.493
_exptl_crystal_density_diffrn    1.25
_exptl_crystal_F_000             972
_refine_ls_goodness_of_fit_ref   1.262
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1314
_refine_ls_R_factor_gt           0.045
_refine_ls_wR_factor_gt          0.069
_cod_data_source_file            Acta-Chem-Scand-1990-44-135.cif
_cod_data_source_block           1
_cod_database_code               1559551
The Crystal Structure of Chlorobis(diethyldithiocarbamato)-4-ethoxyphenyltellurium(IV) Hemidioxane Solvate, [TeCl(Et2NCS2)2(EtOPh)].0.5C4H8O2
Husebye, Steinar; Maartmann-Moe, Knut; Steffensen, William; Acta Chemica Scandinavica 44 (1990) 139–143; doi:10.3891/acta.chem.scand.44-0139

data_1559552
_publ_section_title
;
 The Crystal Structure of
 Chlorobis(diethyldithiocarbamato)-4-ethoxyphenyltellurium(IV) Hemidioxane
 Solvate, [TeCl(Et2NCS2)2(EtOPh)].0.5C4H8O2
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              139
_journal_page_last               143
_journal_paper_doi               10.3891/acta.chem.scand.44-0139
_journal_volume                  44
_journal_year                    1990
_chemical_formula_sum            'C20 H33 Cl N2 O2 S4 Te'
_chemical_formula_weight         624.8
_chemical_name_common
;
Chlorobis(diethyldithiocarbamato)-4-ethoxyphenyltellurium(IV) 
Hemidioxane Solvate, [TeCl(Et2NCS2)2(EtOPh)].0.5C4H8O2
;
_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                78.44(1)
_cell_angle_beta                 70.90(1)
_cell_angle_gamma                72.27(1)
_cell_formula_units_Z            4
_cell_length_a                   11.531(1)
_cell_length_b                   14.280(2)
_cell_length_c                   18.571(3)
_cell_volume                     2735.1(7)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.499
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_F_000             1165
_refine_ls_goodness_of_fit_ref   1.627
_refine_ls_number_reflns         9801
_refine_ls_R_factor_gt           0.031
_refine_ls_wR_factor_gt          0.041
_cod_data_source_file            Acta-Chem-Scand-1990-44-139.cif
_cod_data_source_block           1
_cod_depositor_comments
;
No thermal parameters given in the paper.
No measurement temperature given, fixed here at 293K
Values proposed here are fixed arbitrarily to U = 0.03
;
_cod_database_code               1559552
High Resolution Electron Microscopy and X-Ray Powder Diffraction Studies of Sr2Nb5O9
Svensson, Gunnar; Acta Chemica Scandinavica 44 (1990) 222–227; doi:10.3891/acta.chem.scand.44-0222

data_1559554
_publ_section_title
;
 High Resolution Electron Microscopy and X-Ray Powder Diffraction Studies
 of Sr2Nb5O9
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              222
_journal_page_last               227
_journal_paper_doi               10.3891/acta.chem.scand.44-0222
_journal_volume                  44
_journal_year                    1990
_chemical_formula_sum            'Nb5 O9 Sr2'
_chemical_formula_weight         783.766
_chemical_name_common
;
Sr2Nb5O9
;
_space_group_IT_number           123
_space_group_name_Hall           '-P 4 2'
_space_group_name_H-M_alt        'P 4/m m m'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      123
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            1
_cell_length_a                   4.1405(2)
_cell_length_b                   4.1405(2)
_cell_length_c                   12.040(2)
_cell_volume                     206.41(4)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_exptl_absorpt_coefficient_mu    71.332
_exptl_crystal_density_diffrn    6.306
_exptl_crystal_F_000             353
_refine_ls_R_I_factor            0.180
_cod_data_source_file            Acta-Chem-Scand-1990-44-222.cif
_cod_data_source_block           1
_cod_depositor_comments
;
Not Rietveld
No thermal parameters (fixed here at U = 0.02)
;
_cod_database_code               1559554
Crystal Structure and Absolute Configuration of a New Highly Strained Helical Heterocyclic Molecule: (+)365-(P)-N-(4-Tolylsulfonyl)-8-thiomethyl-1-thia-10-aza[2.2]metacyclophane
Rissanen, Kari; Ostrowicki, Andreas; Vogtle, Fritz; Acta Chemica Scandinavica 44 (1990) 268–273; doi:10.3891/acta.chem.scand.44-0268

data_1559555
_publ_section_title
;
 Crystal Structure and Absolute Configuration of a New Highly Strained
 Helical Heterocyclic Molecule:
 (+)365-(P)-N-(4-Tolylsulfonyl)-8-thiomethyl-1-thia-10-aza[2.2]metacyclophane
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              268
_journal_page_last               273
_journal_paper_doi               10.3891/acta.chem.scand.44-0268
_journal_volume                  44
_journal_year                    1990
_chemical_formula_sum            'C22 H21 N O2 S3'
_chemical_formula_weight         427.61
_chemical_name_common
;
N-(4-Tolylsulfonyl)-8-thiomethyl-1-thia-10-aza[2.2]metacyclophane
;
_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                   10.540(1)
_cell_length_b                   11.491(1)
_cell_length_c                   16.768(1)
_cell_volume                     2030.9(3)
_diffrn_ambient_temperature      296
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.37
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_F_000             896
_refine_ls_goodness_of_fit_ref   1.50
_refine_ls_number_parameters     253
_refine_ls_number_reflns         1610
_refine_ls_R_factor_gt           0.028
_refine_ls_wR_factor_gt          0.041
_cod_data_source_file            Acta-Chem-Scand-1990-44-268.cif
_cod_data_source_block           1
_cod_original_cell_volume        2030.8(4)
_cod_database_code               1559555