LMucko/crystallography-open-database huggingface dataset:
Thermodynamics by synchrotron X-ray diffraction: phase relationships and crystal structure ofl-tyrosine ethyl ester form III
Nicolaï, Béatrice; Itié, Jean-Paul; Barrio, Maria; Tamarit, Josep-Lluìs; Rietveld, Ivo B.; CrystEngComm 17 (2015) 3974–; doi:10.1039/C5CE00284B

data_7220329
_publ_section_title
;
 Thermodynamics by synchrotron X-ray diffraction: phase relationships and
 crystal structure ofl-tyrosine ethyl ester form III
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              3974
_journal_paper_doi               10.1039/C5CE00284B
_journal_volume                  17
_journal_year                    2015
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C11 H15 N O3'
_chemical_formula_sum            'C11 H15 N O3'
_chemical_formula_weight         209.24
_chemical_name_common            'L tyrosine ethyl ester'
_chemical_name_systematic        'L tyrosine ethyl ester'
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2015-01-23 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6554(36)
_cell_length_b                   16.0575(33)
_cell_length_c                   5.2045(12)
_cell_measurement_temperature    308(2)
_cell_volume                     1057.6(4)
_diffrn_ambient_temperature      308(2)
_diffrn_measured_fraction_theta_max 37.5
_diffrn_radiation_source         'Soleil synchrotron'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4499
_exptl_crystal_colour            white
_exptl_crystal_description       powder
_exptl_crystal_recrystallization_method 'under pressure'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.636
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     134
_refine_ls_number_reflns         368
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          2.629
_refine_ls_wR_factor_ref         0.284
_cod_data_source_file            c5ce00284b2.cif
_cod_data_source_block           LTyrosineethylester3
_cod_depositor_comments
;
 Removing the '_space_group' data item since it was not found in the core CIF
 dictionary and the same information was already provided in the official
 space group data items. No information was lost by removing this data item.

 Antanas Vaitkus,
 2017-03-06

 Adding full bibliography for 7220329.cif.
;
_cod_original_cell_volume        1057.64(45)
_cod_database_code               7220329
Stephanie Hurst; To be published in Tetrahedron Letters  () –; doi:

data_3000045
_publ_section_title
;
 
;
_journal_name_full               'To be published in Tetrahedron Letters'
_chemical_formula_sum            'C48 H42 B2 F8 Fe P2'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                111.541(2)
_cell_angle_beta                 106.715(2)
_cell_angle_gamma                92.889(2)
_cell_length_a                   8.0308(6)
_cell_length_b                   10.9214(8)
_cell_length_c                   13.6971(10)
_cell_measurement_temperature    150
_cell_volume                     1053.68(14)
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.7749
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0838
_cod_database_code               3000045
_cod_hold_until_date             2015-10-11
Stephanie Hurst; To be published in Tetrahedron Letters  () –; doi:

data_3000046
_publ_section_title
;
 
;
_journal_name_full               'To be published in Tetrahedron Letters'
_chemical_formula_sum            'C43 H44 B2 Cl2 F8 P2'
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   22.860(2)
_cell_length_b                   11.7003(8)
_cell_length_c                   15.6988(11)
_cell_measurement_temperature    150
_cell_volume                     4198.9(6)
_diffrn_ambient_temperature      150
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0748
_cod_database_code               3000046
_cod_hold_until_date             2015-10-11
Infinitely Adaptive Transition-Metal Ordering in Ln2O2MSe2-Type Oxychalcogenides.
Ainsworth, Chris M.; Wang, Chun-Hai; Johnston, Hannah E.; McCabe, Emma E.; Tucker, Matthew G.; Brand, Helen E. A.; Evans, John S. O.; Inorganic chemistry 54 (2015) 7230–7238; doi:10.1021/acs.inorgchem.5b00599

data_4342795
_publ_section_title
;
 Infinitely Adaptive Transition-Metal Ordering in Ln2O2MSe2-Type
 Oxychalcogenides.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7230
_journal_page_last               7238
_journal_paper_doi               10.1021/acs.inorgchem.5b00599
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'Cd Ce2 O2 Se2'
_space_group_IT_number           137
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4n 2n -1n'
_symmetry_space_group_name_H-M   'P 42/n m c :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.031950(4)
_cell_length_b                   4.031950(4)
_cell_length_c                   18.54850(3)
_cell_measurement_temperature    293
_cell_volume                     301.5359(6)
_diffrn_ambient_temperature      298
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.540596
_exptl_crystal_density_diffrn    6.41626
_cod_data_source_file            ic5b00599_si_006.cif
_cod_data_source_block           Ce2O2CdSe2-ACS
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4342795--4342931.cif.
;
_cod_original_cell_volume        301.5360(8)
_cod_original_sg_symbol_H-M      P42/nmc
_cod_original_formula_sum        'Ce2 O2 Cd Se2'
_cod_database_code               4342795
Rapid one-pot synthesis of cycloheptatrienyl-phosphonium derivatives
Samantha Kruse; Stephanie Hurst; To be published in Tetrahedron Letters  () –; doi:

data_3000047
_publ_section_title
;
 Rapid one-pot synthesis of cycloheptatrienyl-phosphonium derivatives
;
_journal_name_full               'To be published in Tetrahedron Letters'
_chemical_formula_sum            'C40 H38 B2 F8 P2'
_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_length_a                   13.8462(11)
_cell_length_b                   15.3234(12)
_cell_length_c                   34.197(3)
_cell_volume                     7255.6(10)
_diffrn_ambient_temperature      150.15
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.0479
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1058
_cod_database_code               3000047
_cod_hold_until_date             2015-10-13
Ba Sb Te3 und Ba Bi Se3 Verbindungen mit Bi Se-bzw. Sb Te-Schichtverbaenden
Volk, K.; Cordier, G.; Cook, R.; Schaefer, H.; Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (33,1978-41,1986) 35 (1980) 136–140; doi:

data_7221181
_publ_section_title
;
 Ba Sb Te3 und Ba Bi Se3 Verbindungen mit Bi Se-bzw. Sb
 Te-Schichtverbaenden
;
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische 
Chemie (33,1978-41,1986)
;
_journal_page_first              136
_journal_page_last               140
_journal_volume                  35
_journal_year                    1980
_chemical_formula_sum            'Ba Sb Te3'
_space_group_IT_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            8
_cell_length_a                   18.09
_cell_length_b                   16.94
_cell_length_c                   4.635
_cell_volume                     1420.371
_citation_journal_id_ASTM        ZNBAD2
_cod_data_source_file            Volk_ZNBAD2_1980_1245.cif
_cod_data_source_block           Ba1Sb1Te3
_cod_original_formula_sum        'Ba1 Sb1 Te3'
_cod_database_code               7221181
Crystal Structure and Spectroscopic Properties of the Bis[(S-thiocyanate) (2,2'-dipyridylamine)] Copper(II) Complex
Mesa, Jose L.; Urtiaga, Karmele; Lezama, Luis; Arriortua, Maria I.; Acta Chemica Scandinavica 53 (1999) 634–638; doi:

data_1519648
_publ_section_title
;
 Crystal Structure and Spectroscopic Properties of the Bis[(S-thiocyanate)
 (2,2'-dipyridylamine)] Copper(II) Complex
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              634
_journal_page_last               638
_journal_volume                  53
_journal_year                    1999
_chemical_formula_sum            'C22 H18 Cu N8 S2'
_chemical_formula_weight         521.9
_space_group_IT_number           14
_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                 102.51(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.642(2)
_cell_length_b                   17.527(3)
_cell_length_c                   8.372(2)
_cell_volume                     1094.7(4)
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_exptl_absorpt_coefficient_mu    1.128
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_meas      1.58
_exptl_crystal_F_000             534
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2279
_refine_ls_R_factor_gt           0.037
_refine_ls_wR_factor_gt          0.096
_cod_data_source_file            Acta-Chem-Scand-1999-53-634-638.cif
_cod_data_source_block           Cu
_cod_depositor_comments
;
z coordinate of N4 changed from 0.0964 to -0.0964,
then distance N4-C11 becomes correct
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1519648
Flow-synthesis of carboxylate and phosphonate based metal-organic frameworks under non-solvothermal reaction conditions.
Waitschat, Steve; Wharmby, Michael T.; Stock, Norbert; Dalton transactions (Cambridge, England : 2003) 44 (2015) 11235–11240; doi:10.1039/c5dt01100k

data_7035179
_publ_section_title
;
 Flow-synthesis of carboxylate and phosphonate based metal-organic
 frameworks under non-solvothermal reaction conditions.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11235
_journal_page_last               11240
_journal_paper_doi               10.1039/c5dt01100k
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C3 Cd N O4 P, 2.763(O)'
_chemical_formula_sum            'C3 Cd N O6.76 P'
_chemical_formula_weight         301.63
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   27.4100(8)
_cell_length_b                   27.4100(8)
_cell_length_c                   6.7279(2)
_cell_measurement_temperature    298
_cell_volume                     4377.5(2)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Stoe Stadi P'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.540562
_exptl_crystal_density_diffrn    2.060
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not measured'
_pd_char_colour                  white
_pd_meas_number_of_points        5733
_pd_proc_2theta_range_inc        0.015
_pd_proc_2theta_range_max        88.98500
_pd_proc_2theta_range_min        3.005
_pd_proc_ls_prof_R_factor        0.0493
_pd_proc_ls_prof_wR_expected     0.0563
_pd_proc_ls_prof_wR_factor       0.0643
_refine_ls_goodness_of_fit_all   1.14125
_refine_ls_number_parameters     0.000000
_refine_ls_number_restraints     21
_refine_ls_R_I_factor            0.0156
_refine_ls_shift/su_max          3.5982631e-015
_reflns_d_resolution_high        1.09473
_reflns_d_resolution_low         13.70501
_reflns_limit_h_max              20
_reflns_limit_h_min              0
_reflns_limit_k_max              21
_reflns_limit_k_min              -24
_reflns_limit_l_max              6
_reflns_limit_l_min              -6
_cod_data_source_file            c5dt01100k2.cif
_cod_data_source_block           STA-12(Cd)-AP.cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7035179.cif.
;
_cod_original_cell_volume        4377.5(3)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7035179
Synthesis, Structure and Reactivity of an Evans-type Bis(imide) Derived from a C2-Symmetric Bis(oxazolidinone). A Reluctant Chiral Auxiliary.
Tanner, David; Railton, Craig J.; Pettersson, Ingrid; Sotofte, Inger; Acta Chemica Scandinavica 53 (1999) 703–709; doi:

data_1519681
_publ_section_title
;
 Synthesis, Structure and Reactivity of an Evans-type Bis(imide) Derived
 from a C2-Symmetric Bis(oxazolidinone). A Reluctant Chiral Auxiliary.
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              703
_journal_page_last               709
_journal_volume                  53
_journal_year                    1999
_chemical_formula_sum            'C12 H16 N2 O6'
_chemical_formula_weight         284.27
_space_group_IT_number           19
_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            2
_cell_length_a                   13.574(4)
_cell_length_b                   8.584(3)
_cell_length_c                   5.429(2)
_cell_volume                     632.6(4)
_diffrn_ambient_temperature      160
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.121
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_F_000             300
_refine_ls_number_parameters     123
_refine_ls_number_reflns         1028
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_gt          0.0977
_cod_data_source_file            Acta-Chem-Scand-1999-53-703-709.cif
_cod_data_source_block           1
_cod_database_code               1519681
Structural Characterisation of Complex Layered Double Hydroxides and TGA-GC-MS Study on Thermal Response and Carbonate Contamination in Nitrate- and Organic-Exchanged Hydrotalcites
Conterosito, Eleonora; Palin, Luca; Antonioli, Diego; Viterbo, Davide; Mugnaioli, Enrico; Kolb, Ute; Perioli, Luana; Milanesio, Marco; Gianotti, Valentina; Chemistry - A European Journal 21 (2015) 14975–14986; doi:10.1002/chem.201500450

data_3000048
_publ_section_title
;
 Structural Characterisation of Complex Layered Double Hydroxides and
 TGA-GC-MS Study on Thermal Response and Carbonate Contamination in
 Nitrate- and Organic-Exchanged Hydrotalcites
;
_journal_coden_ASTM              CEUJED
_journal_issue                   42
_journal_name_full               'Chemistry - A European Journal'
_journal_page_first              14975
_journal_page_last               14986
_journal_paper_doi               10.1002/chem.201500450
_journal_volume                  21
_journal_year                    2015
_chemical_formula_sum            'Al0.84 N1.69 O35.24 Zn2.16'
_chemical_name_mineral           'Hydrotalcite polytype_3R1'
_chemical_name_systematic        'Zinc Aluminum Hydroxide Nitrate Hydrate'
_space_group_IT_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            1
_cell_length_a                   3.080972
_cell_length_b                   3.080972
_cell_length_c                   26.778308
_cell_volume                     220.135
_journal_article_reference       'Chem. Eur. J. 2015, 21, 14975-14986'
_cod_data_source_file            LDH_NO3.cif
_cod_data_source_block           publication_text
_cod_depositor_comments
'Releasing structure 3000048 into public domain as published material.'
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               3000048
Structural Characterization of Charge Transfer Complexes of the Nickel(IV) Bis(3,1,2-dicarbollyl) Sandwich Compound
Schubert, David M.; Harwell, David E.; Knobler, Carolyn B.; Hawthorne, M. Frederick; Acta Chemica Scandinavica 53 (1999) 721–730; doi:

data_1519682
_publ_section_title
;
 Structural Characterization of Charge Transfer Complexes of the
 Nickel(IV) Bis(3,1,2-dicarbollyl) Sandwich Compound
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              721
_journal_page_last               730
_journal_volume                  53
_journal_year                    1999
_chemical_formula_sum            'C14 H30 B18 Ni'
_chemical_formula_weight         451.7
_space_group_IT_number           62
_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                   9.825(7)
_cell_length_b                   13.257(10)
_cell_length_c                   18.114(14)
_cell_volume                     2359(3)
_diffrn_ambient_temperature      297
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    1.13
_exptl_crystal_density_diffrn    1.27
_refine_ls_number_reflns         919
_refine_ls_R_factor_gt           0.077
_refine_ls_wR_factor_gt          0.090
_cod_data_source_file            Acta-Chem-Scand-1999-53-721-730-1.cif
_cod_data_source_block           1
_cod_database_code               1519682
Structural Characterization of Charge Transfer Complexes of the Nickel(IV) Bis(3,1,2-dicarbollyl) Sandwich Compound
Schubert, David M.; Harwell, David E.; Knobler, Carolyn B.; Hawthorne, M. Frederick; Acta Chemica Scandinavica 53 (1999) 721–730; doi:

data_1519683
_publ_section_title
;
 Structural Characterization of Charge Transfer Complexes of the
 Nickel(IV) Bis(3,1,2-dicarbollyl) Sandwich Compound
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              721
_journal_page_last               730
_journal_volume                  53
_journal_year                    1999
_chemical_formula_sum            'C20 H32 B18 Ni'
_chemical_formula_weight         525.8
_space_group_IT_number           19
_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                   6.967(1)
_cell_length_b                   14.804(2)
_cell_length_c                   26.200(4)
_cell_volume                     2702.3(7)
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    0.73
_exptl_crystal_density_diffrn    1.29
_refine_ls_number_reflns         1812
_refine_ls_R_factor_gt           0.075
_refine_ls_wR_factor_gt          0.094
_cod_data_source_file            Acta-Chem-Scand-1999-53-721-730-2.cif
_cod_data_source_block           2
_cod_database_code               1519683
Structural Characterization of Charge Transfer Complexes of the Nickel(IV) Bis(3,1,2-dicarbollyl) Sandwich Compound
Schubert, David M.; Harwell, David E.; Knobler, Carolyn B.; Hawthorne, M. Frederick; Acta Chemica Scandinavica 53 (1999) 721–730; doi:

data_1519684
_publ_section_title
;
 Structural Characterization of Charge Transfer Complexes of the
 Nickel(IV) Bis(3,1,2-dicarbollyl) Sandwich Compound
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              721
_journal_page_last               730
_journal_volume                  53
_journal_year                    1999
_chemical_formula_sum            'C12 H33 B18 N Ni'
_chemical_formula_weight         444.7
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P -2ac -2n'
_symmetry_space_group_name_H-M   'P n 21 a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.476(2)
_cell_length_b                   13.160(2)
_cell_length_c                   18.389(4)
_cell_volume                     2293.2(8)
_diffrn_ambient_temperature      128
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.852
_exptl_crystal_density_diffrn    1.29
_refine_ls_number_reflns         1152
_refine_ls_R_factor_gt           0.055
_refine_ls_wR_factor_gt          0.070
_cod_data_source_file            Acta-Chem-Scand-1999-53-721-730-3.cif
_cod_data_source_block           3
_cod_database_code               1519684