Bromido[1-(η^6^-4-<i>tert</i>-butylbenzyl)-3-(2,4,6-trimethylbenzyl)benzimidazol-2-ylidene]chloridoruthenium(II)
Arslan, Hakan; VanDerveer, Don; Özdemir, İsmail; Demir, Serpil; Çetinkaya, Bekir; Acta Crystallographica Section E 65 (2009) m97–m98; doi:10.1107/S1600536808042256

data_2220401
_publ_section_title
Bromido[1-(\h^6^-4-<i>tert</i>-butylbenzyl)-3-(2,4,6-trimethylbenzyl)benzimidazol-2-ylidene]chloridoruthenium(II)
_journal_coeditor_code           AT2686
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m97
_journal_page_last               m98
_journal_paper_doi               10.1107/S1600536808042256
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ru Br Cl (C28 H32 N2)]'
_chemical_formula_moiety         'C28 H32 Br0.97 Cl1.03 N2 Ru'
_chemical_formula_sum            'C28 H32 Br0.97 Cl1.03 N2 Ru'
_chemical_formula_weight         611.69
_chemical_name_systematic
Bromido[1-(\h^6^-4-<i>tert</i>-butylbenzyl)-3-(2,4,6-trimethylbenzyl)benzimidazol-2-ylidene]chloridoruthenium(II)
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.80(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6336(15)
_cell_length_b                   27.725(6)
_cell_length_c                   12.051(2)
_cell_measurement_reflns_used    6078
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.3413
_cell_measurement_theta_min      2.7896
_cell_volume                     2520.5(9)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device
;
Rigaku Mercury CCD
;
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0890
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17799
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.290
_exptl_absorpt_correction_T_max  0.9547
_exptl_absorpt_correction_T_min  0.5814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1237.9
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.453
_refine_diff_density_min         -1.380
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         4449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0891
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1351P)^2^+37.3742P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2162
_refine_ls_wR_factor_ref         0.2547
_reflns_number_gt                3288
_reflns_number_total             4449
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2686.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2220401
_cod_database_fobs_code          2220401