Crystal structure of {3-[3,5-bis(2,6-dimethylphenyl)-1,2-phenylene]-1-(2,6,2'',6''-tetramethyl-1,1':3',1''-terphenyl-5'-yl)imidazol-2-ylidene}chlorido(η^6^-<i>p</i>-cymene)ruthenium(II) benzene disolvate
Sase, Shohei; Ikehara, Yuriko; Goto, Kei; Acta Crystallographica Section E 70 (2014) m394–; doi:10.1107/S160053681402399X

data_2240188
_publ_section_title
;
 Crystal structure of
 {3-[3,5-bis(2,6-dimethylphenyl)-1,2-phenylene]-1-(2,6,2'',6''-tetramethyl-1,1':3',1''-terphenyl-5'-yl)imidazol-2-ylidene}chlorido(\h^6^-<i>p</i>-cymene)ruthenium(II)
 benzene disolvate
;
_journal_coeditor_code           IS5379
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m394
_journal_paper_doi               10.1107/S160053681402399X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac
;
[Ru (C47 H43 N2) Cl (C10 H14)], 2C6 H6
;
_chemical_formula_moiety         'C57 H57 Cl N2 Ru, 2(C6 H6)'
_chemical_formula_sum            'C69 H69 Cl N2 Ru'
_chemical_formula_weight         1062.78
_chemical_name_systematic
'{3-[3,5-Bis(2,6-dimethylphenyl)-1,2-phenylene]-1-(2,6,2'',6''-tetramethyl-1,1':3',1''-terphenyl-5'-yl)imidazol-2-ylidene}chlorido(\h^6^-<i>p</i>-cymene)ruthenium(II) benzene disolvate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.6792(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9207(12)
_cell_length_b                   19.2867(17)
_cell_length_c                   22.977(2)
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.06
_cell_volume                     5660.2(9)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2009)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2009)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2009)
;
_computing_molecular_graphics
;
<i>Yadokari-XG 2009</i> (Kabuto <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>Yadokari-XG 2009</i> (Kabuto <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku Saturn CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22748
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.367
_exptl_absorpt_correction_T_max  0.9607
_exptl_absorpt_correction_T_min  0.9302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>REQAB</i>; Jacobson, 1998)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.950
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         12805
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0601P)^2^+0.2421P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0920
_reflns_number_gt                10644
_reflns_number_total             12805
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5379sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        5660.3(9)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2240188
_cod_database_fobs_code          2240188