[μ-1,1'-Bis(2,4,6-trimethylbenzyl)-3,3'-(2,3,5,6-tetramethyl-<i>p</i>-phenylenedibenzimidazole)-2,2'-diylidene]di-μ-bromo-disilver(I)
Koşar, Başak; Türkmen, Hayati; Çetinkaya, Bekir; Büyükgüngör, Orhan; Acta Crystallographica Section E 63 (2007) m619–m620; doi:10.1107/S1600536806056273

data_2212026
_publ_section_title
'[\m-1,1'-Bis(2,4,6-trimethylbenzyl)-3,3'-(2,3,5,6-tetramethyl-<i>p</i>-phenylenedibenzimidazole)-2,2'-diylidene]di-\m-bromo-disilver(I)'
_journal_coeditor_code           BI2124
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m619
_journal_page_last               m620
_journal_paper_doi               10.1107/S1600536806056273
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ag2 Br2 (C46 H50 N4)]'
_chemical_formula_moiety         'C46 H50 Ag2 Br2 N4'
_chemical_formula_sum            'C46 H50 Ag2 Br2 N4'
_chemical_formula_weight         1034.46
_chemical_name_systematic
;
[\m-1,1'-Bis(2,4,6-trimethylbenzyl)-3,3'-(2,3,5,6-tetramethyl-p-
phenylenedibenzimidazole)-2,2'-diylidene]di-\m-bromo-disilver(I)
;
_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
_cell_angle_alpha                61.286(4)
_cell_angle_beta                 78.137(5)
_cell_angle_gamma                83.419(5)
_cell_formula_units_Z            2
_cell_length_a                   9.0005(5)
_cell_length_b                   15.8848(8)
_cell_length_c                   16.7023(10)
_cell_measurement_reflns_used    3879
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      2.31
_cell_volume                     2049.2(2)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Version 1.64.02; Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS 2'
_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  0.0603
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29913
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.31
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.943
_exptl_absorpt_correction_T_max  0.8153
_exptl_absorpt_correction_T_min  0.0827
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.771
_refine_diff_density_min         -0.623
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         8059
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0461P)^2^+0.4769P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0891
_reflns_number_gt                6003
_reflns_number_total             8059
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2124.cif
_cod_data_source_block           I
_cod_database_code               2212026
_cod_database_fobs_code          2212026