LMucko/crystallography-open-database huggingface dataset:
Crystal and molecular structure of ca170105
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja053058s

data_4100595
_journal_name_full  'Journal of the American Chemical Society'
_journal_year       2005
_publ_section_title
;
Crystal and molecular structure of ca170105
;
_chemical_name_common
;
1-(dimesitylfluoroborato)-8-(pentafluorophenylmercury)
naphthalenediyl-tris(dimethylamino)sulfonium
;
_chemical_formula_sum    'C40 H46 B F6 Hg N3 S'
_chemical_formula_weight  926.26
_symmetry_cell_setting  ?
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_length_a  18.922(4)
_cell_length_b  10.186(2)
_cell_length_c  20.927(4)
_cell_angle_alpha   90.00
_cell_angle_beta  106.838(3)
_cell_angle_gamma   90.00
_cell_volume  3860.5(14)
_cell_formula_units_Z   4
_cell_measurement_temperature   110(2)
_exptl_crystal_density_diffrn   1.594
_diffrn_ambient_temperature   110(2)
_cod_database_code 4100595
_journal_paper_doi 10.1021/ja053058s
Crystal and molecular structure of ca170105
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja053058s

data_4100596
_publ_section_title
;
Crystal and molecular structure of ca170105
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja053058s
_journal_year                    2005
_chemical_formula_sum            'C34 H28 B F5 Hg'
_chemical_formula_weight         742.96
_chemical_name_common
1-(dimesitylboron)-8-(pentafluorophenylmercury)naphthalenediyl
_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                80.908(3)
_cell_angle_beta                 89.072(3)
_cell_angle_gamma                77.901(3)
_cell_formula_units_Z            2
_cell_length_a                   8.4154(16)
_cell_length_b                   9.9386(19)
_cell_length_c                   17.397(3)
_cell_measurement_temperature    110(2)
_cell_volume                     1404.7(5)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.757
_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               4100596
Abdulkareem Melaiye; Zhaohui Sun; Khadijah Hindi; Amy Milsted; Daniel Ely; Darrell H. Reneker; Tessier A. Claire; Wiley J. Youngs; Journal of the American Chemical Society  (2005) –; doi:

data_4100597
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C16 H19 N5 O2, 2(P F6)'
_chemical_formula_sum            'C16 H19 F12 N5 O2 P2'
_chemical_formula_weight         603.30
_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                 96.382(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.4932(18)
_cell_length_b                   17.566(3)
_cell_length_c                   27.280(5)
_cell_measurement_temperature    100(2)
_cell_volume                     4521.0(15)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.773
_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               4100597
; Journal of the American Chemical Society  (2005) –; doi:

data_4100598
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C33 H34 Ag2 N10 O7'
_chemical_formula_sum            'C33 H34 Ag2 N10 O7'
_chemical_formula_weight         898.44
_chemical_melting_point          476.0(10)
_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                 93.522(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.292(6)
_cell_length_b                   10.259(3)
_cell_length_c                   20.859(6)
_cell_measurement_temperature    100(2)
_cell_volume                     4120(2)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.448
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '475-477' was changed to '476.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4100598
Efficient Synthesis of Optically Active Atropisomeric Anilides through Catalytic Asymmetric N-Arylation Reaction
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja042216x

data_4100599
_publ_section_title
;
Efficient Synthesis of Optically Active
Atropisomeric Anilides through Catalytic Asymmetric N-Arylation Reaction
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042216x
_journal_year                    2005
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C24 H31 N O'
_chemical_formula_sum            'C24 H31 N O'
_chemical_formula_weight         349.50
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.79300(10)
_cell_length_b                   14.4260(2)
_cell_length_c                   29.2750(5)
_cell_measurement_temperature    100(2)
_cell_volume                     4135.79(10)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.123
_cod_original_sg_symbol_Hall     'C 2c 2 '
_cod_database_code               4100599
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja042216x

data_4100600
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042216x
_journal_year                    2005
_chemical_formula_moiety         'C21 H26 N2 O5'
_chemical_formula_sum            'C21 H26 N2 O5'
_chemical_formula_weight         386.44
_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_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                   9.9300(3)
_cell_length_b                   7.87900(10)
_cell_length_c                   25.7800(7)
_cell_measurement_temperature    100(2)
_cell_volume                     2016.99(9)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.273
_cod_original_sg_symbol_Hall     'P 2ac 2ab '
_cod_database_code               4100600
Copper(I) 1,2,4-Triazolates and Related Complexes: Studies of the Solvothermal Ligand Reactions, Network Topologies, and Photoluminescence Properties
Zhang, Jie-Peng; Lin, Yan-Yong; Huang, Xiao-Chun; Chen, Xiao-Ming; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja042222t

data_4100601
_publ_section_title
;
Copper(I) 1,2,4-Triazolates and Related Complexes:
Studies of the Solvothermal Ligand Reactions, Network
Topologies, and Photoluminescence Properties
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042222t
_journal_year                    2005
_chemical_formula_sum            'C6 H12 Cu N3 O'
_chemical_formula_weight         205.73
_space_group_IT_number           204
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I m -3'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   14.9159(7)
_cell_length_b                   14.9159(7)
_cell_length_c                   14.9159(7)
_cell_measurement_temperature    123(2)
_cell_volume                     3318.6(3)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.235
_cod_database_code               4100601
Copper(I) 1,2,4-Triazolates and Related Complexes: Studies of the Solvothermal Ligand Reactions, Network Topologies, and Photoluminescence Properties
Zhang, Jie-Peng; Lin, Yan-Yong; Huang, Xiao-Chun; Chen, Xiao-Ming; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja042222t

data_4100602
_publ_section_title
;
Copper(I) 1,2,4-Triazolates and Related Complexes:
Studies of the Solvothermal Ligand Reactions, Network
Topologies, and Photoluminescence Properties
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042222t
_journal_year                    2005
_chemical_formula_sum            'C41 H72 Cu5 N13'
_chemical_formula_weight         1064.82
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            32
_cell_length_a                   43.733(5)
_cell_length_b                   26.579(3)
_cell_length_c                   39.339(4)
_cell_measurement_temperature    123(2)
_cell_volume                     45726(8)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.237
_cod_database_code               4100602
Copper(I) 1,2,4-Triazolates and Related Complexes: Studies of the Solvothermal Ligand Reactions, Network Topologies, and Photoluminescence Properties
Zhang, Jie-Peng; Lin, Yan-Yong; Huang, Xiao-Chun; Chen, Xiao-Ming; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja042222t

data_4100603
_publ_section_title
;
Copper(I) 1,2,4-Triazolates and Related Complexes:
Studies of the Solvothermal Ligand Reactions, Network
Topologies, and Photoluminescence Properties
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042222t
_journal_year                    2005
_chemical_formula_sum            'C84 H60 Cu6 N18'
_chemical_formula_weight         1702.74
_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                 108.778(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7158(6)
_cell_length_b                   21.8620(8)
_cell_length_c                   23.7775(9)
_cell_measurement_temperature    293(2)
_cell_volume                     7734.6(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.462
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4100603
Copper(I) 1,2,4-Triazolates and Related Complexes: Studies of the Solvothermal Ligand Reactions, Network Topologies, and Photoluminescence Properties
Zhang, Jie-Peng; Lin, Yan-Yong; Huang, Xiao-Chun; Chen, Xiao-Ming; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja042222t

data_4100604
_publ_section_title
;
Copper(I) 1,2,4-Triazolates and Related Complexes:
Studies of the Solvothermal Ligand Reactions, Network
Topologies, and Photoluminescence Properties
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042222t
_journal_year                    2005
_chemical_formula_sum            'C60 H44 Cu4 N22 O6'
_chemical_formula_weight         1423.33
_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                67.5390(10)
_cell_angle_beta                 71.2250(10)
_cell_angle_gamma                67.0000(10)
_cell_formula_units_Z            1
_cell_length_a                   10.4237(9)
_cell_length_b                   12.6458(10)
_cell_length_c                   13.6176(11)
_cell_measurement_temperature    293(2)
_cell_volume                     1495.2(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.581
_cod_database_code               4100604
Copper(I) 1,2,4-Triazolates and Related Complexes: Studies of the Solvothermal Ligand Reactions, Network Topologies, and Photoluminescence Properties
Zhang, Jie-Peng; Lin, Yan-Yong; Huang, Xiao-Chun; Chen, Xiao-Ming; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja042222t

data_4100605
_publ_section_title
;
Copper(I) 1,2,4-Triazolates and Related Complexes:
Studies of the Solvothermal Ligand Reactions, Network
Topologies, and Photoluminescence Properties
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042222t
_journal_year                    2005
_chemical_formula_sum            'C48 H36 Cu5 N21 O5'
_chemical_formula_weight         1304.68
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.6040(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.4879(11)
_cell_length_b                   12.5107(8)
_cell_length_c                   21.5927(13)
_cell_measurement_temperature    293(2)
_cell_volume                     4714.8(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.838
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               4100605
Copper(I) 1,2,4-Triazolates and Related Complexes: Studies of the Solvothermal Ligand Reactions, Network Topologies, and Photoluminescence Properties
Zhang, Jie-Peng; Lin, Yan-Yong; Huang, Xiao-Chun; Chen, Xiao-Ming; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja042222t

data_4100606
_publ_section_title
;
Copper(I) 1,2,4-Triazolates and Related Complexes:
Studies of the Solvothermal Ligand Reactions, Network
Topologies, and Photoluminescence Properties
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042222t
_journal_year                    2005
_chemical_formula_sum            'C24 H20 Cu N10'
_chemical_formula_weight         512.04
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 110.8430(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.4349(9)
_cell_length_b                   7.1639(4)
_cell_length_c                   18.6729(10)
_cell_measurement_temperature    123(2)
_cell_volume                     2179.7(2)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.560
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4100606
Copper(I) 1,2,4-Triazolates and Related Complexes: Studies of the Solvothermal Ligand Reactions, Network Topologies, and Photoluminescence Properties
Zhang, Jie-Peng; Lin, Yan-Yong; Huang, Xiao-Chun; Chen, Xiao-Ming; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja042222t

data_4100607
_publ_section_title
;
Copper(I) 1,2,4-Triazolates and Related Complexes:
Studies of the Solvothermal Ligand Reactions, Network
Topologies, and Photoluminescence Properties
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042222t
_journal_year                    2005
_chemical_formula_sum            'C24 H20 N10 Ni'
_chemical_formula_weight         507.21
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 112.3320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.4679(8)
_cell_length_b                   6.9798(3)
_cell_length_c                   19.2699(9)
_cell_measurement_temperature    123(2)
_cell_volume                     2173.22(17)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.550
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4100607
Copper(I) 1,2,4-Triazolates and Related Complexes: Studies of the Solvothermal Ligand Reactions, Network Topologies, and Photoluminescence Properties
Zhang, Jie-Peng; Lin, Yan-Yong; Huang, Xiao-Chun; Chen, Xiao-Ming; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja042222t

data_4100608
_publ_section_title
;
Copper(I) 1,2,4-Triazolates and Related Complexes:
Studies of the Solvothermal Ligand Reactions, Network
Topologies, and Photoluminescence Properties
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042222t
_journal_year                    2005
_chemical_formula_sum            'C24 H24 N10 Ni O2'
_chemical_formula_weight         543.24
_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                81.852(3)
_cell_angle_beta                 73.411(3)
_cell_angle_gamma                82.154(3)
_cell_formula_units_Z            1
_cell_length_a                   6.9193(10)
_cell_length_b                   9.4382(13)
_cell_length_c                   9.7675(14)
_cell_measurement_temperature    423(2)
_cell_volume                     602.04(15)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.498
_cod_database_code               4100608
Copper(I) 1,2,4-Triazolates and Related Complexes: Studies of the Solvothermal Ligand Reactions, Network Topologies, and Photoluminescence Properties
Zhang, Jie-Peng; Lin, Yan-Yong; Huang, Xiao-Chun; Chen, Xiao-Ming; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja042222t

data_4100609
_publ_section_title
;
Copper(I) 1,2,4-Triazolates and Related Complexes:
Studies of the Solvothermal Ligand Reactions, Network
Topologies, and Photoluminescence Properties
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042222t
_journal_year                    2005
_chemical_formula_sum            'C96 H93 B4 Cu9 F16 N40 O8'
_chemical_formula_weight         2854.20
_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                 112.0070(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.4436(13)
_cell_length_b                   16.9489(11)
_cell_length_c                   23.1265(15)
_cell_measurement_temperature    220(2)
_cell_volume                     7429.4(8)
_diffrn_ambient_temperature      220(2)
_exptl_crystal_density_diffrn    1.276
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4100609
Copper(I) 1,2,4-Triazolates and Related Complexes: Studies of the Solvothermal Ligand Reactions, Network Topologies, and Photoluminescence Properties
Zhang, Jie-Peng; Lin, Yan-Yong; Huang, Xiao-Chun; Chen, Xiao-Ming; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja042222t

data_4100610
_publ_section_title
;
Copper(I) 1,2,4-Triazolates and Related Complexes:
Studies of the Solvothermal Ligand Reactions, Network
Topologies, and Photoluminescence Properties
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042222t
_journal_year                    2005
_chemical_formula_sum            'C36 H24 Cl3 Cu6 N15'
_chemical_formula_weight         1154.29
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.667(2)
_cell_length_b                   10.4902(7)
_cell_length_c                   21.2886(15)
_cell_measurement_temperature    123(2)
_cell_volume                     7071.8(8)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    2.168
_cod_database_code               4100610
Copper(I) 1,2,4-Triazolates and Related Complexes: Studies of the Solvothermal Ligand Reactions, Network Topologies, and Photoluminescence Properties
Zhang, Jie-Peng; Lin, Yan-Yong; Huang, Xiao-Chun; Chen, Xiao-Ming; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja042222t

data_4100611
_publ_section_title
;
Copper(I) 1,2,4-Triazolates and Related Complexes:
Studies of the Solvothermal Ligand Reactions, Network
Topologies, and Photoluminescence Properties
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042222t
_journal_year                    2005
_chemical_formula_sum            'C20 H24 Cu2 N4 O10'
_chemical_formula_weight         607.51
_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                 100.579(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.4549(8)
_cell_length_b                   13.4937(10)
_cell_length_c                   8.6815(7)
_cell_measurement_temperature    220(2)
_cell_volume                     1203.93(16)
_diffrn_ambient_temperature      220(2)
_exptl_crystal_density_diffrn    1.676
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100611