LMucko/crystallography-open-database huggingface dataset:
Synthesis and Characterization of Stable Hypervalent Carbon Compounds (10-C-5) Bearing a 2,6-Bis(p-substituted phenyloxymethyl)benzene Ligand
Akiba, Kin-ya; Moriyama, Yuji; Mizozoe, Mitsuhiro; Inohara, Hideki; Nishii, Takako; Yamamoto, Yohsuke; Minoura, Mao; Hashizume, Daisuke; Iwasaki, Fujiko; Takagi, Nozomi; Ishimura, Kazuya; Nagase, Shigeru; Journal of the American Chemical Society 127 (2005) 5893–5901; doi:10.1021/ja043802t

data_4100130
_publ_section_title
;
 Synthesis and Characterization of Stable Hypervalent Carbon Compounds
 (10-C-5) Bearing a 2,6-Bis(p-substituted phenyloxymethyl)benzene Ligand
;
_journal_coden_ASTM              JACSAT
_journal_issue                   16
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5893
_journal_page_last               5901
_journal_paper_doi               10.1021/ja043802t
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C37 H35 F6 O6 P'
_chemical_formula_weight         720.64
_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                 91.321(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5070(4)
_cell_length_b                   17.866(1)
_cell_length_c                   14.6090(9)
_cell_measurement_temperature    273.2
_cell_volume                     3524.4(3)
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    1.358
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-02
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4100130
Synthesis and Characterization of Stable Hypervalent Carbon Compounds (10-C-5) Bearing a 2,6-Bis(p-substituted phenyloxymethyl)benzene Ligand
Akiba, Kin-ya; Moriyama, Yuji; Mizozoe, Mitsuhiro; Inohara, Hideki; Nishii, Takako; Yamamoto, Yohsuke; Minoura, Mao; Hashizume, Daisuke; Iwasaki, Fujiko; Takagi, Nozomi; Ishimura, Kazuya; Nagase, Shigeru; Journal of the American Chemical Society 127 (2005) 5893–5901; doi:10.1021/ja043802t

data_4100131
_publ_section_title
;
 Synthesis and Characterization of Stable Hypervalent Carbon Compounds
 (10-C-5) Bearing a 2,6-Bis(p-substituted phenyloxymethyl)benzene Ligand
;
_journal_coden_ASTM              JACSAT
_journal_issue                   16
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5893
_journal_page_last               5901
_journal_paper_doi               10.1021/ja043802t
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C35 H29 Cl3 O6'
_chemical_formula_weight         651.97
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.4610(5)
_cell_length_b                   13.9050(3)
_cell_length_c                   12.3370(3)
_cell_measurement_temperature    273.2
_cell_volume                     3166.9(1)
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    1.367
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-02
;
_cod_database_code               4100131
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja042233m

data_4100132
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042233m
_journal_year                    2005
_chemical_formula_moiety
'C36 H32 B N20, C20 H19 N4, 8(C2 H6 O S), 4(C7 H8)'
_chemical_formula_sum            'C100 H131 B N24 O8 S8'
_chemical_formula_weight         2064.58
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.11(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.845(8)
_cell_length_b                   17.134(10)
_cell_length_c                   23.896(16)
_cell_measurement_temperature    225(2)
_cell_volume                     5256(6)
_diffrn_ambient_temperature      225(2)
_exptl_crystal_density_diffrn    1.305
_refine_diff_density_rms         0.047
_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.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (34 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               4100132
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja042233m

data_4100133
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042233m
_journal_year                    2005
_chemical_formula_moiety
'C36 H32 B N20, C24 H20 P, 6(C7 H8), 4(C2 H6 O S)'
_chemical_formula_sum            'C110 H124 B N20 O4 P S4'
_chemical_formula_weight         1960.31
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.21(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.045(6)
_cell_length_b                   17.151(8)
_cell_length_c                   24.023(8)
_cell_measurement_temperature    205(2)
_cell_volume                     5371(4)
_diffrn_ambient_temperature      205(2)
_exptl_crystal_density_diffrn    1.212
_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.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (34 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2/n
_cod_database_code               4100133
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja042233m

data_4100134
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042233m
_journal_year                    2005
_chemical_formula_moiety         '(C36 H32 N20)-, (C19 H23 N2 O)+'
_chemical_formula_sum            'C55 H55 B N22 O'
_chemical_formula_weight         1051.02
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.436(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.6010(13)
_cell_length_b                   18.1778(17)
_cell_length_c                   23.825(2)
_cell_measurement_temperature    220(2)
_cell_volume                     5411.4(9)
_diffrn_ambient_temperature      220(2)
_exptl_crystal_density_diffrn    0.645
_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.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (34 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               4100134
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja050713n

data_4100135
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja050713n
_journal_year                    2005
_chemical_formula_sum            'C26 H32 Cl2 N2 Pd Si2'
_chemical_formula_weight         606.02
_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                81.847(4)
_cell_angle_beta                 85.104(4)
_cell_angle_gamma                70.768(4)
_cell_formula_units_Z            1
_cell_length_a                   6.4971(18)
_cell_length_b                   9.484(3)
_cell_length_c                   12.703(4)
_cell_measurement_temperature    273(2)
_cell_volume                     731.0(4)
_diffrn_ambient_temperature      273(2)
_exptl_crystal_density_diffrn    1.377
_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_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1   '
_cod_database_code               4100135
Atom transfer radical polymerization catalysis with MoX3(PMe3)3 complexes (X = Cl, Br, I). On the nature and stability of the radical trapping species.
Francois Stoffelbach; Sébastien Maria; Rinaldo Poli; Philippe Richard; Jean-Claude Daran; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja043078e

data_4100136
_publ_section_title
;
Atom transfer radical polymerization catalysis with MoX3(PMe3)3
complexes (X = Cl, Br, I).  On the nature and stability of the radical
trapping species.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja043078e
_journal_year                    2005
_chemical_formula_sum            'C9 H27 Br Cl3 Mo P3'
_chemical_formula_weight         510.42
_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                 91.565(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.8055(4)
_cell_length_b                   11.5568(3)
_cell_length_c                   11.4021(3)
_cell_measurement_temperature    110(2)
_cell_volume                     1950.22(9)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.738
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100136
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja043078e

data_4100137
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja043078e
_journal_year                    2005
_chemical_formula_moiety         'C4.50 H13.50 Br2 Mo0.50 P1.50'
_chemical_formula_sum            'C4.5 H13.5 Br2 Mo0.5 P1.5'
_chemical_formula_weight         321.90
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.530(2)
_cell_length_b                   14.853(2)
_cell_length_c                   12.033(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2060.7(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.075
_cod_original_formula_sum        'C4.50 H13.50 Br2 Mo0.50 P1.50'
_cod_database_code               4100137
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja043078e

data_4100138
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja043078e
_journal_year                    2005
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C9 H27 I5 Mo1 P3'
_chemical_formula_sum            'C9 H27 I5 Mo P3'
_chemical_formula_weight         958.66
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1302(9)
_cell_length_b                   15.0703(13)
_cell_length_c                   18.1518(16)
_cell_measurement_temperature    180(2)
_cell_volume                     2497.6(4)
_diffrn_ambient_temperature      180(2)
_exptl_crystal_density_diffrn    2.549
_cod_original_formula_sum        'C9 H27 I5 Mo1 P3'
_cod_database_code               4100138
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja043078e

data_4100139
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja043078e
_journal_year                    2005
_chemical_formula_moiety         'C10 H29 Cl2 I3 Mo1 P3'
_chemical_formula_sum            'C10 H29 Cl2 I3 Mo P3'
_chemical_formula_weight         789.78
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2b'
_space_group_name_H-M_alt        'P b c 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2b'
_symmetry_space_group_name_H-M   'P b c 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2861(8)
_cell_length_b                   18.0913(15)
_cell_length_c                   14.6712(10)
_cell_measurement_temperature    180(2)
_cell_volume                     2464.7(3)
_diffrn_ambient_temperature      180(2)
_exptl_crystal_density_diffrn    2.128
_cod_original_formula_sum        'C10 H29 Cl2 I3 Mo1 P3'
_cod_database_code               4100139
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0435182

data_4100140
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0435182
_journal_year                    2005
_chemical_formula_moiety         'C10 H8 Cl2 F2 N2 Pt'
_chemical_formula_sum            'C10 H8 Cl2 F2 N2 Pt'
_chemical_formula_weight         460.17
_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                64.148(3)
_cell_angle_beta                 63.131(3)
_cell_angle_gamma                81.167(4)
_cell_formula_units_Z            1
_cell_length_a                   6.9562(4)
_cell_length_b                   7.0192(4)
_cell_length_c                   7.6303(4)
_cell_measurement_temperature    150(2)
_cell_volume                     298.64(3)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    2.559
_cod_database_code               4100140
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0435182

data_4100141
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0435182
_journal_year                    2005
_chemical_formula_moiety         'C10 H8 Cl4 N2 Pt'
_chemical_formula_sum            'C10 H8 Cl4 N2 Pt'
_chemical_formula_weight         493.07
_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                71.147(2)
_cell_angle_beta                 79.634(2)
_cell_angle_gamma                85.992(2)
_cell_formula_units_Z            1
_cell_length_a                   5.5441(7)
_cell_length_b                   7.1432(9)
_cell_length_c                   8.6648(11)
_cell_measurement_temperature    150(2)
_cell_volume                     319.41(7)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    2.563
_cod_database_code               4100141
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0435182

data_4100142
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0435182
_journal_year                    2005
_chemical_formula_moiety         'C10 H8 Br2 Cl2 N2 Pt'
_chemical_formula_sum            'C10 H8 Br2 Cl2 N2 Pt'
_chemical_formula_weight         581.99
_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                89.538(4)
_cell_angle_beta                 83.513(4)
_cell_angle_gamma                82.951(5)
_cell_formula_units_Z            2
_cell_length_a                   3.9786(11)
_cell_length_b                   12.337(3)
_cell_length_c                   13.624(4)
_cell_measurement_temperature    150(2)
_cell_volume                     659.4(3)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    2.931
_cod_database_code               4100142
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0435182

data_4100143
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0435182
_journal_year                    2005
_chemical_formula_moiety         'C10 H8 Br2 Cl2 N2 Pt'
_chemical_formula_sum            'C10 H8 Br2 Cl2 N2 Pt'
_chemical_formula_weight         581.99
_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                89.126(3)
_cell_angle_beta                 82.341(3)
_cell_angle_gamma                78.440(3)
_cell_formula_units_Z            1
_cell_length_a                   3.9673(7)
_cell_length_b                   8.3332(15)
_cell_length_c                   10.1785(17)
_cell_measurement_temperature    150(2)
_cell_volume                     326.71(10)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    2.958
_cod_database_code               4100143
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0435182

data_4100144
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0435182
_journal_year                    2005
_chemical_formula_moiety         'C10 H8 Cl2 I2 N2 Pt'
_chemical_formula_sum            'C10 H8 Cl2 I2 N2 Pt'
_chemical_formula_weight         675.97
_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                 126.464(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.414(5)
_cell_length_b                   4.2034(9)
_cell_length_c                   16.357(3)
_cell_measurement_temperature    150(2)
_cell_volume                     1405.3(5)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    3.195
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4100144
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0435182

data_4100145
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0435182
_journal_year                    2005
_chemical_formula_moiety         'C10 H8 Cl2 F2 N2 Pd1, C H3 O'
_chemical_formula_sum            'C11 H11 Cl2 F2 N2 O Pd'
_chemical_formula_weight         402.54
_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                 96.578(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.8484(16)
_cell_length_b                   11.719(5)
_cell_length_c                   15.637(7)
_cell_measurement_temperature    150(2)
_cell_volume                     700.6(5)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.894
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C11 H11 Cl2 F2 N2 O1 Pd1'
_cod_database_code               4100145
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0435182

data_4100146
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0435182
_journal_year                    2005
_chemical_formula_sum            'C10 H8 Cl4 N2 Pd'
_chemical_formula_weight         404.38
_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                 94.979(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.911(3)
_cell_length_b                   13.721(12)
_cell_length_c                   12.029(10)
_cell_measurement_temperature    150(2)
_cell_volume                     643.1(16)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    2.088
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100146
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0435182

data_4100147
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0435182
_journal_year                    2005
_chemical_formula_moiety         'C10 H8 Br2 Cl2 N2 Pd'
_chemical_formula_sum            'C10 H8 Br2 Cl2 N2 Pd'
_chemical_formula_weight         493.30
_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                 93.529(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.9496(7)
_cell_length_b                   13.924(2)
_cell_length_c                   12.034(2)
_cell_measurement_temperature    150(2)
_cell_volume                     660.6(2)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    2.480
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100147