LMucko/crystallography-open-database huggingface dataset:
Guest induced reversible on-off switching of elastic frustration in a 3D spin crossover coordination polymer with room temperature hysteretic behaviour.
Piñeiro-López, Lucía; Valverde-Muñoz, Francisco-Javier; Trzop, Elzbieta; Muñoz, M Carmen; Seredyuk, Maksym; Castells-Gil, Javier; da Silva, Iván; Martí-Gastaldo, Carlos; Collet, Eric; Real, José Antonio; Chemical science 12 (2020) 1317–1326; doi:10.1039/d0sc04420b

data_1559589
_publ_section_title
;
 Guest induced reversible on-off switching of elastic frustration in a 3D
 spin crossover coordination polymer with room temperature hysteretic
 behaviour.
;
_journal_issue                   4
_journal_name_full               'Chemical science'
_journal_page_first              1317
_journal_page_last               1326
_journal_paper_doi               10.1039/d0sc04420b
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C16 H8 Au2 Fe N6'
_chemical_formula_sum            'C16 H8 Au2 Fe N6'
_chemical_formula_weight         734.07
_chemical_name_mineral           DJV-444-desolv
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_update_record
;
2020-07-14 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.888(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0682(4)
_cell_length_b                   16.9687(4)
_cell_length_c                   11.4632(3)
_cell_measurement_temperature    298
_cell_volume                     2338.92(11)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'PANalytical EMPYREAN'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.540596
_diffrn_source                   'sealed X-ray tube'
_exptl_crystal_density_diffrn    2.08470
_pd_char_colour                  yellow
_pd_meas_scan_method             cont
_pd_proc_ls_prof_R_factor        2.12488253
_pd_proc_ls_prof_wR_expected     1.48225009
_pd_proc_ls_prof_wR_factor       3.0602168
_pd_spec_mounting                'borosilicate capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   2.06457522
_refine_ls_R_factor_all          1.72335127
_refine_ls_shift/su_max          0.001
_cod_data_source_file            d0sc04420b2.cif
_cod_data_source_block           DJV-444-desolv
_cod_depositor_comments
;Adding full bibliography for 1559588--1559595.cif.

 Adding full bibliography for 1559588--1559595.cif.
;
_cod_original_cell_volume        2338.91(11)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               1559589
(R)-(‒)-1,1-Diphenyl-3-piperidinobutan-1-ol, an Anticholinergic Agent. The Crystal Structure of (R)-(‒)-1,1-Diphenyl-3-piperidiniobutan-1-ol (R,R)-tartrate
Schjelderup, Lise; Groth, Per A.; Aasen, Arne Jorgen; Acta Chemica Scandinavica 44 (1990) 284–287; doi:10.3891/acta.chem.scand.44-0284

data_1559659
_publ_section_title
;
 (R)-(--)-1,1-Diphenyl-3-piperidinobutan-1-ol, an Anticholinergic Agent.
 The Crystal Structure of (R)-(--)-1,1-Diphenyl-3-piperidiniobutan-1-ol
 (R,R)-tartrate
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              284
_journal_page_last               287
_journal_paper_doi               10.3891/acta.chem.scand.44-0284
_journal_volume                  44
_journal_year                    1990
_chemical_formula_sum            'C25 H33 N O7'
_chemical_formula_weight         459.531
_chemical_name_common
;
(R)-(--)-1,1-Diphenyl-3-piperidiniobutan-1-ol (R,R)-tartrate
;
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                70.69(2)
_cell_angle_beta                 81.62(2)
_cell_angle_gamma                89.86(2)
_cell_formula_units_Z            1
_cell_length_a                   5.930(1)
_cell_length_b                   10.095(2)
_cell_length_c                   10.946(2)
_cell_volume                     611.1(2)
_diffrn_ambient_temperature      296
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_crystal_density_diffrn    1.24
_refine_ls_number_reflns         889
_refine_ls_R_factor_gt           0.076
_refine_ls_wR_factor_gt          0.056
_cod_data_source_file            Acta-Chem-Scand-1990-44-284.cif
_cod_data_source_block           1
_cod_database_code               1559659
The Crystal Structure of cis-Aquahydroxo-di-mu-hydroxo-bis[(1,4,7-triazacyclononane)chromium(III)] Iodide
Andersen, Peter; Dossing, Anders; Larsen, Sine; Acta Chemica Scandinavica 44 (1990) 455–458; doi:10.3891/acta.chem.scand.44-0455

data_1559660
_publ_section_title
;
 The Crystal Structure of
 cis-Aquahydroxo-di-mu-hydroxo-bis[(1,4,7-triazacyclononane)chromium(III)]
 Iodide
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              455
_journal_page_last               458
_journal_paper_doi               10.3891/acta.chem.scand.44-0455
_journal_volume                  44
_journal_year                    1990
_chemical_formula_sum            'C12 H47 Cr2 I3 O7'
_chemical_formula_weight         788.20
_chemical_name_common
;
cis-Aquahydroxo-di-mu-hydroxo-bis[(1,4,7-triazacyclononane)chromium(III)] 
Iodide
;
_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                 101.29(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   28.936(11)
_cell_length_b                   8.349(7)
_cell_length_c                   23.408(9)
_cell_volume                     5546(6)
_diffrn_ambient_temperature      110
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    4.101
_exptl_crystal_density_diffrn    2.075
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4234
_refine_ls_R_factor_gt           0.052
_refine_ls_wR_factor_gt          0.068
_cod_data_source_file            Acta-Chem-Scand-1990-44-455.cif
_cod_data_source_block           1
_cod_original_cell_volume        5545(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1559660
The Crystal and Molecular Structure of 4-Ethoxyphenyltellurenyl Methylxanthate, C2H5OPhTeSC(S)OCH3, 4-Ethoxyphenyltellurenyl Dimethyldithiophosphate, C2H5OPhTeSP(S)(OCH3)2, and Ethylenethiourea[N,N-bis(dimethylene)oxide-N'- phenylthiourea]phenyltellurium(II) Bromide, [PhTe(etu)SC(NHPh)N(CH2)4O]Br
Husebye, Steinar; Maartmann-Moe, Knut; Mikalsen, Oyvind; Acta Chemica Scandinavica 44 (1990) 464–469; doi:10.3891/acta.chem.scand.44-0464

data_1559661
_publ_section_title
;
 The Crystal and Molecular Structure of 4-Ethoxyphenyltellurenyl
 Methylxanthate, C2H5OPhTeSC(S)OCH3, 4-Ethoxyphenyltellurenyl
 Dimethyldithiophosphate, C2H5OPhTeSP(S)(OCH3)2, and
 Ethylenethiourea[N,N-bis(dimethylene)oxide-N'-
 phenylthiourea]phenyltellurium(II) Bromide, [PhTe(etu)SC(NHPh)N(CH2)4O]Br
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              464
_journal_page_last               469
_journal_paper_doi               10.3891/acta.chem.scand.44-0464
_journal_volume                  44
_journal_year                    1990
_chemical_formula_sum            'C10 H13 O2 S2 Te'
_chemical_formula_weight         355.93
_chemical_name_common
;
4-Ethoxyphenyltellurenyl Methylxanthate
;
_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                65.724(8)
_cell_angle_beta                 73.501(7)
_cell_angle_gamma                78.318(7)
_cell_formula_units_Z            2
_cell_length_a                   8.0775(5)
_cell_length_b                   9.3474(10)
_cell_length_c                   9.9221(10)
_cell_volume                     651.64(11)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    2.5739
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_F_000             344
_refine_ls_goodness_of_fit_ref   1.491
_refine_ls_number_reflns         2948
_refine_ls_R_factor_gt           0.034
_refine_ls_wR_factor_gt          0.030
_cod_data_source_file            Acta-Chem-Scand-1990-44-464-1.cif
_cod_data_source_block           1
_cod_database_code               1559661
The Crystal and Molecular Structure of 4-Ethoxyphenyltellurenyl Methylxanthate, C2H5OPhTeSC(S)OCH3, 4-Ethoxyphenyltellurenyl Dimethyldithiophosphate, C2H5OPhTeSP(S)(OCH3)2, and Ethylenethiourea[N,N-bis(dimethylene)oxide-N'- phenylthiourea]phenyltellurium(II) Bromide, [PhTe(etu)SC(NHPh)N(CH2)4O]Br
Husebye, Steinar; Maartmann-Moe, Knut; Mikalsen, Oyvind; Acta Chemica Scandinavica 44 (1990) 464–469; doi:10.3891/acta.chem.scand.44-0464

data_1559662
_publ_section_title
;
 The Crystal and Molecular Structure of 4-Ethoxyphenyltellurenyl
 Methylxanthate, C2H5OPhTeSC(S)OCH3, 4-Ethoxyphenyltellurenyl
 Dimethyldithiophosphate, C2H5OPhTeSP(S)(OCH3)2, and
 Ethylenethiourea[N,N-bis(dimethylene)oxide-N'-
 phenylthiourea]phenyltellurium(II) Bromide, [PhTe(etu)SC(NHPh)N(CH2)4O]Br
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              464
_journal_page_last               469
_journal_paper_doi               10.3891/acta.chem.scand.44-0464
_journal_volume                  44
_journal_year                    1990
_chemical_formula_sum            'C10 H16 O3 P S2 Te'
_chemical_formula_weight         405.93
_chemical_name_common
;
4-Ethoxyphenyltellurenyl Dimethyldithiophosphate
;
_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                 97.40(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.176(2)
_cell_length_b                   12.407(1)
_cell_length_c                   12.234(1)
_cell_volume                     1531.7(4)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    2.3041
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_F_000             792
_refine_ls_goodness_of_fit_ref   1.479
_refine_ls_number_reflns         3373
_refine_ls_R_factor_gt           0.034
_refine_ls_wR_factor_gt          0.037
_cod_data_source_file            Acta-Chem-Scand-1990-44-464-2.cif
_cod_data_source_block           2
_cod_original_cell_volume        1531.8(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1559662
The Crystal and Molecular Structure of 4-Ethoxyphenyltellurenyl Methylxanthate, C2H5OPhTeSC(S)OCH3, 4-Ethoxyphenyltellurenyl Dimethyldithiophosphate, C2H5OPhTeSP(S)(OCH3)2, and Ethylenethiourea[N,N-bis(dimethylene)oxide-N'- phenylthiourea]phenyltellurium(II) Bromide, [PhTe(etu)SC(NHPh)N(CH2)4O]Br
Husebye, Steinar; Maartmann-Moe, Knut; Mikalsen, Oyvind; Acta Chemica Scandinavica 44 (1990) 464–469; doi:10.3891/acta.chem.scand.44-0464

data_1559663
_publ_section_title
;
 The Crystal and Molecular Structure of 4-Ethoxyphenyltellurenyl
 Methylxanthate, C2H5OPhTeSC(S)OCH3, 4-Ethoxyphenyltellurenyl
 Dimethyldithiophosphate, C2H5OPhTeSP(S)(OCH3)2, and
 Ethylenethiourea[N,N-bis(dimethylene)oxide-N'-
 phenylthiourea]phenyltellurium(II) Bromide, [PhTe(etu)SC(NHPh)N(CH2)4O]Br
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              464
_journal_page_last               469
_journal_paper_doi               10.3891/acta.chem.scand.44-0464
_journal_volume                  44
_journal_year                    1990
_chemical_formula_sum            'C20 H25 Br N4 O S2 Te'
_chemical_formula_weight         609.09
_chemical_name_common
;
Ethylenethiourea[N,N-bis(dimethylene)oxide-N'-
phenylthiourea]phenyltellurium(II) 
;
_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                 108.99(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   8.684(1)
_cell_length_b                   14.160(3)
_cell_length_c                   10.375(1)
_cell_volume                     1206.3(3)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    3.0596
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_F_000             600
_refine_ls_goodness_of_fit_ref   1.638
_refine_ls_number_reflns         1865
_refine_ls_R_factor_gt           0.049
_refine_ls_wR_factor_gt          0.049
_cod_data_source_file            Acta-Chem-Scand-1990-44-464-3.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1559663
Crystal Structure of Dicalcium Cuprate, Ca2CuO3
Hjorth, Michael; Hyldtoft, Jens; Acta Chemica Scandinavica 44 (1990) 516–518; doi:10.3891/acta.chem.scand.44-0516

data_1559713
_publ_section_title
;
 Crystal Structure of Dicalcium Cuprate, Ca2CuO3
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              516
_journal_page_last               518
_journal_paper_doi               10.3891/acta.chem.scand.44-0516
_journal_volume                  44
_journal_year                    1990
_chemical_formula_sum            'Ca1.821 Cu O3 Sr0.179'
_chemical_formula_weight         200.2
_chemical_name_common
;
Ca2CuO3
;
_space_group_IT_number           71
_space_group_name_Hall           '-I 2 2'
_space_group_name_H-M_alt        'I m m m'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      71
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   3.2781(4)
_cell_length_b                   3.7870(4)
_cell_length_c                   12.277(1)
_cell_volume                     152.41(3)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    10.27
_exptl_crystal_density_diffrn    4.363
_exptl_crystal_F_000             192
_refine_ls_number_parameters     17
_refine_ls_number_reflns         373
_refine_ls_R_factor_gt           0.019
_refine_ls_wR_factor_gt          0.022
_cod_data_source_file            Acta-Chem-Scand-1990-44-516.cif
_cod_data_source_block           1
_cod_original_cell_volume        152.40(5)
_cod_database_code               1559713
The Crystal Structure of Tris(dimethyldithiocarbamato)-4-methoxyphenyltellurium(IV) Chloroform Solvate, [Te(Me2NCS2)3(MeOPh)].CHCl3
Husebye, Steinar; Maartmann-Moe, Knut; Steffensen, William; Acta Chemica Scandinavica 44 (1990) 579–583; doi:10.3891/acta.chem.scand.44-0579

data_1559714
_publ_section_title
;
 The Crystal Structure of
 Tris(dimethyldithiocarbamato)-4-methoxyphenyltellurium(IV) Chloroform
 Solvate, [Te(Me2NCS2)3(MeOPh)].CHCl3
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              579
_journal_page_last               583
_journal_paper_doi               10.3891/acta.chem.scand.44-0579
_journal_volume                  44
_journal_year                    1990
_chemical_formula_sum            'C17 H27 Cl3 N3 O S6 Te'
_chemical_formula_weight         714.8
_chemical_name_common
;
Tris(dimethyldithiocarbamato)-4-methoxyphenyltellurium(IV) Chloroform Solvate, 
[Te(Me2NCS2)3(MeOPh)].CHCl3
;
_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(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   13.172(1)
_cell_length_b                   9.240(1)
_cell_length_c                   23.532(2)
_cell_volume                     2863.7(5)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.760
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_F_000             1347
_refine_ls_goodness_of_fit_ref   1.237
_refine_ls_number_reflns         4264
_refine_ls_R_factor_gt           0.049
_refine_ls_wR_factor_gt          0.047
_cod_data_source_file            Acta-Chem-Scand-1990-44-579.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1559714
Studies on Hydrobenzoins: Preparation, Crystal Structure and Stability of Borate Complexes
Karlsson, Olov; Lundquist, Knut; Stomberg, Rolf; Acta Chemica Scandinavica 44 (1990) 617–624; doi:10.3891/acta.chem.scand.44-0617

data_1559715
_publ_section_title
;
 Studies on Hydrobenzoins: Preparation, Crystal Structure and Stability of
 Borate Complexes
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              617
_journal_page_last               624
_journal_paper_doi               10.3891/acta.chem.scand.44-0617
_journal_volume                  44
_journal_year                    1990
_chemical_formula_sum            'C16 H18 O4'
_chemical_formula_weight         274.32
_chemical_name_common
;
meso-hydroanisoin
;
_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                 98.75(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   15.269(6)
_cell_length_b                   5.035(2)
_cell_length_c                   9.198(4)
_cell_volume                     698.9(5)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.100
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_F_000             292
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1047
_refine_ls_R_factor_gt           0.039
_refine_ls_wR_factor_gt          0.045
_cod_data_source_file            Acta-Chem-Scand-1990-44-617-1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1559715
Studies on Hydrobenzoins: Preparation, Crystal Structure and Stability of Borate Complexes
Karlsson, Olov; Lundquist, Knut; Stomberg, Rolf; Acta Chemica Scandinavica 44 (1990) 617–624; doi:10.3891/acta.chem.scand.44-0617

data_1559716
_publ_section_title
;
 Studies on Hydrobenzoins: Preparation, Crystal Structure and Stability of
 Borate Complexes
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              617
_journal_page_last               624
_journal_paper_doi               10.3891/acta.chem.scand.44-0617
_journal_volume                  44
_journal_year                    1990
_chemical_formula_sum            'C18 H22 O6'
_chemical_formula_weight         334.37
_chemical_name_common
;
meso-hydroveratroin
;
_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                 109.74(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   8.185(2)
_cell_length_b                   12.605(3)
_cell_length_c                   8.414(2)
_cell_volume                     817.1(4)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.109
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_F_000             356
_refine_ls_number_parameters     153
_refine_ls_number_reflns         1086
_refine_ls_R_factor_gt           0.036
_refine_ls_wR_factor_gt          0.042
_cod_data_source_file            Acta-Chem-Scand-1990-44-617-2.cif
_cod_data_source_block           2
_cod_original_cell_volume        817.1(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1559716