<i>trans</i>-Bis[1-benzyl-3-(2,3,4,5,6-pentafluorobenzyl)benzimidazol-2-ylidene]dibromopalladium(II)
Aytaç Gürhan Gökçe; Gülcemal, Süleyman; Aygün, Muhittin; Çetinkaya, Bekir; Büyükgüngör, Orhan; Acta Crystallographica Section C 62 (2006) m535–m537; doi:10.1107/S0108270106039527

data_2015641
_publ_section_title
<i>trans</i>-Bis[1-benzyl-3-(2,3,4,5,6-pentafluorobenzyl)benzimidazol-2-ylidene]dibromopalladium(II)
_journal_coeditor_code           GD3050
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m535
_journal_page_last               m537
_journal_paper_doi               10.1107/S0108270106039527
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Pd Br2 (C21 H13 F5 N2)2]'
_chemical_formula_moiety         'C42 H26 Br2 F10 N4 Pd'
_chemical_formula_sum            'C42 H26 Br2 F10 N4 Pd'
_chemical_formula_weight         1042.89
_chemical_name_systematic
;
trans-Bis[1-benzyl-3-(2,3,4,5,6-pentafluorobenzyl)benzimidazol-2-
ylidene]dibromopalladium(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.589(6)
_cell_angle_beta                 95.610(6)
_cell_angle_gamma                92.520(6)
_cell_formula_units_Z            2
_cell_length_a                   11.6122(8)
_cell_length_b                   12.1401(9)
_cell_length_c                   13.6590(11)
_cell_measurement_reflns_used    22882
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      2.20
_cell_volume                     1912.1(2)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and PLATON (Spek, 2003)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1213
_diffrn_reflns_av_sigmaI/netI    0.1241
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23746
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.662
_exptl_absorpt_correction_T_max  0.7956
_exptl_absorpt_correction_T_min  0.6458
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.551
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         7493
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1331
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.035P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                3911
_reflns_number_total             7493
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3050.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_torsion_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 (2 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_torsion_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 (2 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2015641
_cod_database_fobs_code          2015641