<i>rac</i>-<i>cis</i>,<i>cis</i>-Dicarbonyldichlorido{1-[2-(diphenylphosphanyl)benzyl]-3-mesitylimidazol-2-ylidene}ruthenium(II) dichloromethane monosolvate
Domski, Gregory J.; Hohenboken, Sallie A.; Swenson, Dale C.; Acta Crystallographica Section E 68 (2012) m1121–; doi:10.1107/S1600536812032515

data_2235756
_publ_section_title
;
 <i>rac</i>-<i>cis</i>,<i>cis</i>-Dicarbonyldichlorido{1-[2-(diphenylphosphanyl)benzyl]-3-mesitylimidazol-2-ylidene}ruthenium(II)
 dichloromethane monosolvate
;
_journal_coeditor_code           BT5975
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1121
_journal_paper_doi               10.1107/S1600536812032515
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ru Cl2 (C31 H29 N2 P) (C O)2], C H2 Cl2'
_chemical_formula_moiety         'C33 H29 Cl2 N2 O2 P Ru, C H2 Cl2'
_chemical_formula_sum            'C34 H31 Cl4 N2 O2 P Ru'
_chemical_formula_weight         773.45
_chemical_name_systematic
;
<i>rac</i>-<i>cis</i>,<i>cis</i>-Dicarbonyldichlorido{1-[2-
(diphenylphosphanyl)benzyl]-3-mesitylimidazol-2-ylidene}ruthenium(II)
dichloromethane monosolvate
;
_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'
_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                 111.004(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.539(3)
_cell_length_b                   16.4065(17)
_cell_length_c                   19.852(2)
_cell_measurement_reflns_used    15477
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      1.00
_cell_volume                     6853.2(14)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_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      190(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD phi and omega scans'
_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  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            53042
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.97
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.849
_exptl_absorpt_correction_T_max  0.8553
_exptl_absorpt_correction_T_min  0.8418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.994
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         7865
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0378
_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^)+(0.0411P)^2^+13.2763P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                6109
_reflns_number_total             7865
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5975.cif
_cod_data_source_block           I
_cod_original_cell_volume        6853.2(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2235756
_cod_database_fobs_code          2235756