LMucko/crystallography-open-database huggingface dataset:
Unligated Diruthenium(II,II) Tetra(trifluoroacetate): The First X-Ray Structural Study, Thermal Compressibility, Lewis Acidity and Magnetism
Dikarev, Evgeny V.; Filatov, Alexander S.; Clerac, Rodolphe; Petrukhina, Marina A.; Inorganic Chemistry 45 (2006) 744–751; doi:10.1021/ic051537m

data_4300553
_publ_section_title
;
Unligated Diruthenium(II,II) Tetra(trifluoroacetate): The First X-Ray 
Structural Study, Thermal Compressibility, Lewis Acidity and Magnetism
;
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              744
_journal_page_last               751
_journal_paper_doi               10.1021/ic051537m
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'Ru2 (O2 C C F3)4'
_chemical_formula_sum            'C8 F12 O8 Ru2'
_chemical_formula_weight         654.22
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                82.4740(10)
_cell_angle_beta                 84.3120(10)
_cell_angle_gamma                87.0010(10)
_cell_formula_units_Z            1
_cell_length_a                   5.2447(5)
_cell_length_b                   8.6097(8)
_cell_length_c                   9.0518(8)
_cell_measurement_temperature    143(2)
_cell_volume                     402.90(6)
_diffrn_ambient_temperature      143(2)
_exptl_crystal_density_diffrn    2.696
_cod_database_code               4300553
Unligated Diruthenium(II,II) Tetra(trifluoroacetate): The First X-Ray Structural Study, Thermal Compressibility, Lewis Acidity and Magnetism
Dikarev, Evgeny V.; Filatov, Alexander S.; Clerac, Rodolphe; Petrukhina, Marina A.; Inorganic Chemistry 45 (2006) 744–751; doi:10.1021/ic051537m

data_4300554
_publ_section_title
;
Unligated Diruthenium(II,II) Tetra(trifluoroacetate): The First X-Ray 
Structural Study, Thermal Compressibility, Lewis Acidity and Magnetism
;
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              744
_journal_page_last               751
_journal_paper_doi               10.1021/ic051537m
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'Ru2 (O2 C C F3)4'
_chemical_formula_sum            'C8 F12 O8 Ru2'
_chemical_formula_weight         654.22
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                81.9370(10)
_cell_angle_beta                 84.6310(10)
_cell_angle_gamma                87.0310(10)
_cell_formula_units_Z            1
_cell_length_a                   5.2457(5)
_cell_length_b                   8.6067(8)
_cell_length_c                   9.1343(8)
_cell_measurement_temperature    173(2)
_cell_volume                     406.22(6)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    2.640
_cod_database_code               4300554
Unligated Diruthenium(II,II) Tetra(trifluoroacetate): The First X-Ray Structural Study, Thermal Compressibility, Lewis Acidity and Magnetism
Dikarev, Evgeny V.; Filatov, Alexander S.; Clerac, Rodolphe; Petrukhina, Marina A.; Inorganic Chemistry 45 (2006) 744–751; doi:10.1021/ic051537m

data_4300555
_publ_section_title
;
Unligated Diruthenium(II,II) Tetra(trifluoroacetate): The First X-Ray 
Structural Study, Thermal Compressibility, Lewis Acidity and Magnetism
;
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              744
_journal_page_last               751
_journal_paper_doi               10.1021/ic051537m
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'Ru2 (O2 C C F3)4'
_chemical_formula_sum            'C8 F12 O8 Ru2'
_chemical_formula_weight         654.22
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                81.203(2)
_cell_angle_beta                 85.057(2)
_cell_angle_gamma                87.036(2)
_cell_formula_units_Z            1
_cell_length_a                   5.2505(6)
_cell_length_b                   8.6127(10)
_cell_length_c                   9.2508(10)
_cell_measurement_temperature    213(2)
_cell_volume                     411.56(8)
_diffrn_ambient_temperature      213(2)
_exptl_crystal_density_diffrn    2.640
_refine_diff_density_rms         0.150
_cod_database_code               4300555
Unligated Diruthenium(II,II) Tetra(trifluoroacetate): The First X-Ray Structural Study, Thermal Compressibility, Lewis Acidity and Magnetism
Dikarev, Evgeny V.; Filatov, Alexander S.; Clerac, Rodolphe; Petrukhina, Marina A.; Inorganic Chemistry 45 (2006) 744–751; doi:10.1021/ic051537m

data_4300556
_publ_section_title
;
Unligated Diruthenium(II,II) Tetra(trifluoroacetate): The First X-Ray 
Structural Study, Thermal Compressibility, Lewis Acidity and Magnetism
;
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              744
_journal_page_last               751
_journal_paper_doi               10.1021/ic051537m
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'Ru2 (O2 C C F3)4'
_chemical_formula_sum            'C8 F12 O8 Ru2'
_chemical_formula_weight         654.22
_chemical_melting_point          'not measuerd'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                80.6060(10)
_cell_angle_beta                 85.3370(10)
_cell_angle_gamma                86.985(2)
_cell_formula_units_Z            1
_cell_length_a                   5.2519(5)
_cell_length_b                   8.6122(8)
_cell_length_c                   9.3269(9)
_cell_measurement_temperature    243(2)
_cell_volume                     414.49(7)
_diffrn_ambient_temperature      243(2)
_exptl_crystal_density_diffrn    2.621
_cod_database_code               4300556
Unligated Diruthenium(II,II) Tetra(trifluoroacetate): The First X-Ray Structural Study, Thermal Compressibility, Lewis Acidity and Magnetism
Dikarev, Evgeny V.; Filatov, Alexander S.; Clerac, Rodolphe; Petrukhina, Marina A.; Inorganic Chemistry 45 (2006) 744–751; doi:10.1021/ic051537m

data_4300557
_publ_section_title
;
Unligated Diruthenium(II,II) Tetra(trifluoroacetate): The First X-Ray 
Structural Study, Thermal Compressibility, Lewis Acidity and Magnetism
;
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              744
_journal_page_last               751
_journal_paper_doi               10.1021/ic051537m
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         '[Ru2 (O2 C C F3)4 (C16 H16)]'
_chemical_formula_sum            'C24 H16 F12 O8 Ru2'
_chemical_formula_weight         862.51
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                114.5570(10)
_cell_angle_beta                 104.4830(10)
_cell_angle_gamma                99.8430(10)
_cell_formula_units_Z            1
_cell_length_a                   8.9689(6)
_cell_length_b                   9.1449(6)
_cell_length_c                   10.8909(7)
_cell_measurement_temperature    213(2)
_cell_volume                     747.35(8)
_diffrn_ambient_temperature      213(2)
_exptl_crystal_density_diffrn    1.916
_cod_database_code               4300557
Unligated Diruthenium(II,II) Tetra(trifluoroacetate): The First X-Ray Structural Study, Thermal Compressibility, Lewis Acidity and Magnetism
Dikarev, Evgeny V.; Filatov, Alexander S.; Clerac, Rodolphe; Petrukhina, Marina A.; Inorganic Chemistry 45 (2006) 744–751; doi:10.1021/ic051537m

data_4300558
_publ_section_title
;
Unligated Diruthenium(II,II) Tetra(trifluoroacetate): The First X-Ray 
Structural Study, Thermal Compressibility, Lewis Acidity and Magnetism
;
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              744
_journal_page_last               751
_journal_paper_doi               10.1021/ic051537m
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         '[Ru2 (O2 C C F3)3 (O2 C C H2 C H3)]'
_chemical_formula_sum            'C9 H5 F9 O8 Ru2'
_chemical_formula_weight         614.27
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.779(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.6643(5)
_cell_length_b                   9.0576(6)
_cell_length_c                   11.1165(7)
_cell_measurement_temperature    243(2)
_cell_volume                     857.01(9)
_diffrn_ambient_temperature      243(2)
_exptl_crystal_density_diffrn    2.380
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4300558
Unligated Diruthenium(II,II) Tetra(trifluoroacetate): The First X-Ray Structural Study, Thermal Compressibility, Lewis Acidity and Magnetism
Dikarev, Evgeny V.; Filatov, Alexander S.; Clerac, Rodolphe; Petrukhina, Marina A.; Inorganic Chemistry 45 (2006) 744–751; doi:10.1021/ic051537m

data_4300559
_publ_section_title
;
Unligated Diruthenium(II,II) Tetra(trifluoroacetate): The First X-Ray 
Structural Study, Thermal Compressibility, Lewis Acidity and Magnetism
;
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              744
_journal_page_last               751
_journal_paper_doi               10.1021/ic051537m
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         '[Ru2 (O2 C C F3)4 (C4 H10 O)2]'
_chemical_formula_sum            'C16 H20 F12 O10 Ru2'
_chemical_formula_weight         802.46
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                67.5940(10)
_cell_angle_beta                 88.5460(10)
_cell_angle_gamma                77.3920(10)
_cell_formula_units_Z            1
_cell_length_a                   8.5253(5)
_cell_length_b                   8.9951(5)
_cell_length_c                   9.7803(5)
_cell_measurement_temperature    173(2)
_cell_volume                     675.28(6)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.973
_cod_database_code               4300559
Unligated Diruthenium(II,II) Tetra(trifluoroacetate): The First X-Ray Structural Study, Thermal Compressibility, Lewis Acidity and Magnetism
Dikarev, Evgeny V.; Filatov, Alexander S.; Clerac, Rodolphe; Petrukhina, Marina A.; Inorganic Chemistry 45 (2006) 744–751; doi:10.1021/ic051537m

data_4300560
_publ_section_title
;
Unligated Diruthenium(II,II) Tetra(trifluoroacetate): The First X-Ray 
Structural Study, Thermal Compressibility, Lewis Acidity and Magnetism
;
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              744
_journal_page_last               751
_journal_paper_doi               10.1021/ic051537m
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         '[Ru2 (O2 C C F3)4 (C3 H6 O)2]'
_chemical_formula_sum            'C14 H12 F12 O10 Ru2'
_chemical_formula_weight         770.38
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.7520(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.7288(6)
_cell_length_b                   8.9709(7)
_cell_length_c                   15.1089(11)
_cell_measurement_temperature    173(2)
_cell_volume                     1174.90(15)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    2.178
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4300560
; Inorganic Chemistry  (2006) –; doi:10.1021/ic051538e

data_4300561
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051538e
_journal_year                    2006
_chemical_formula_sum            'C30 H23 N2 O Re S4'
_chemical_formula_weight         741.94
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.27(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.588(6)
_cell_length_b                   9.973(4)
_cell_length_c                   19.202(7)
_cell_measurement_temperature    298
_cell_volume                     2893.0(2)
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_meas      1.69
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4300561
; Inorganic Chemistry  (2006) –; doi:10.1021/ic051538e

data_4300562
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051538e
_journal_year                    2006
_chemical_formula_sum            'C33 H29 N2 O4 Re S4'
_chemical_formula_weight         832.02
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   38.475(15)
_cell_length_b                   38.475(15)
_cell_length_c                   8.837(4)
_cell_measurement_temperature    298
_cell_volume                     13082(9)
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_meas      1.67
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4300562
; Inorganic Chemistry  (2006) –; doi:10.1021/ic051548f

data_4300563
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051548f
_journal_year                    2006
_chemical_formula_moiety         'C50 H40 P2 Pt'
_chemical_formula_sum            'C50 H40 P2 Pt'
_chemical_formula_weight         897.85
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                81.1006(10)
_cell_angle_beta                 87.0241(10)
_cell_angle_gamma                77.9296(10)
_cell_formula_units_Z            4
_cell_length_a                   13.3195(8)
_cell_length_b                   16.6524(9)
_cell_length_c                   18.3044(10)
_cell_measurement_temperature    193(2)
_cell_volume                     3921.6(4)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.521
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4300563
; Inorganic Chemistry  (2006) –; doi:10.1021/ic051548f

data_4300564
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051548f
_journal_year                    2006
_chemical_formula_moiety         'C50 H40 P2 Pt, C6 H6'
_chemical_formula_sum            'C56 H46 P2 Pt'
_chemical_formula_weight         975.96
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.8910(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2507(7)
_cell_length_b                   16.5061(9)
_cell_length_c                   20.4959(11)
_cell_measurement_temperature    193(2)
_cell_volume                     4386.6(4)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.478
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4300564
; Inorganic Chemistry  (2006) –; doi:10.1021/ic051548f

data_4300565
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051548f
_journal_year                    2006
_chemical_formula_moiety         'C50 H40 P2 Pt, C H2 Cl2'
_chemical_formula_sum            'C51 H42 Cl2 P2 Pt'
_chemical_formula_weight         982.78
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.847(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7140(8)
_cell_length_b                   15.2503(11)
_cell_length_c                   23.7066(17)
_cell_measurement_temperature    193(2)
_cell_volume                     4232.8(5)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.542
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4300565
; Inorganic Chemistry  (2006) –; doi:10.1021/ic0515498

data_4300566
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic0515498
_journal_year                    2006
_chemical_formula_moiety         'C20 N4 Rh, Cl O4, 2(C2 N)'
_chemical_formula_structural     '2(C10 N2) Rh, Cl O4, 2(C2 N)'
_chemical_formula_sum            'C24 H22 Cl N6 O4 Rh'
_chemical_formula_weight         596.83
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.00(2)
_cell_angle_beta                 115.82(2)
_cell_angle_gamma                90.00(3)
_cell_formula_units_Z            8
_cell_length_a                   24.929(2)
_cell_length_b                   7.279(2)
_cell_length_c                   28.863(2)
_cell_measurement_temperature    153(2)
_cell_volume                     4714.6(14)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.682
_refine_ls_R_factor_obs          0.1566
_refine_ls_wR_factor_obs         0.4335
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               4300566
A highly Stable Chiral Cadmium 1,2,4-benzenetricarboxylate: Synthesis, Structure, NLO and Fluorescence Properties
Wang, Lei; Shi, Zhan,; Yang, Ming; Li, Guanghua; Feng, Shouhua; Inorganic Chemistry  (2006) –; doi:

data_4300567
_publ_section_title
;
A highly Stable Chiral Cadmium 1,2,4-benzenetricarboxylate:
Synthesis, Structure, NLO and Fluorescence Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_year                    2006
_chemical_formula_moiety         'C9 H4 Cd2 O7'
_chemical_formula_sum            'C9 H4 Cd2 O7'
_chemical_formula_weight         448.92
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9000(18)
_cell_length_b                   7.404(3)
_cell_length_c                   19.116(5)
_cell_measurement_temperature    293(2)
_cell_volume                     976.5(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    3.053
_cod_database_code               4300567
; Inorganic Chemistry  (2006) –; doi:10.1021/ic051573l

data_4300568
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051573l
_journal_year                    2006
_chemical_formula_moiety         'C34 H24 Co1 N10 O2, 2(H2 O)'
_chemical_formula_structural     'C34 H28 N10 CO O4'
_chemical_formula_sum            'C34 H28 Co N10 O4'
_chemical_formula_weight         699.59
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 90.58(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.785(5)
_cell_length_b                   14.015(2)
_cell_length_c                   17.271(3)
_cell_measurement_temperature    293(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     3336.5(14)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.393
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4300568