<i>rac</i>-<i>cis</i>-Dicarbonylchlorido{1-[2-(diphenylphosphanyl-κ<i>P</i>)benzyl]-3-(phenyl-κ<i>C</i>^1^)imidazol-2-ylidene-κ<i>C</i>^2^}ruthenium(II) dichloromethane monosolvate
Domski, Gregory J.; Pecak, Wiktoria H.; Swenson, Dale C.; Acta Crystallographica Section E 68 (2012) m1224–m1225; doi:10.1107/S1600536812036665

data_2236333
_publ_section_title
;
 <i>rac</i>-<i>cis</i>-Dicarbonylchlorido{1-[2-(diphenylphosphanyl-\k<i>P</i>)benzyl]-3-(phenyl-\k<i>C</i>^1^)imidazol-2-ylidene-\k<i>C</i>^2^}ruthenium(II)
 dichloromethane monosolvate
;
_journal_coeditor_code           HP2045
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1224
_journal_page_last               m1225
_journal_paper_doi               10.1107/S1600536812036665
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ru (C28 H22 N2 P) Cl (C O)2], C H2 Cl2'
_chemical_formula_moiety         'C30 H22 Cl1 N2 O2 P Ru, C H2 Cl2'
_chemical_formula_sum            'C31 H24 Cl3 N2 O2 P Ru'
_chemical_formula_weight         694.91
_chemical_name_systematic
;
<i>rac</i>-<i>cis</i>-Dicarbonylchlorido{1-[2-(diphenylphosphanyl-
\k<i>P</i>)benzyl]-3-(phenyl-\k<i>C</i>^1^)imidazol-2-ylidene-
\k<i>C</i>^2^}ruthenium(II) dichloromethane monosolvate
;
_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                100.109(5)
_cell_angle_beta                 93.560(5)
_cell_angle_gamma                93.469(5)
_cell_formula_units_Z            2
_cell_length_a                   8.1600(9)
_cell_length_b                   12.1940(13)
_cell_length_c                   14.9713(16)
_cell_measurement_reflns_used    5183
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      1.00
_cell_volume                     1459.9(3)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_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      210(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '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  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20414
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.899
_exptl_absorpt_correction_T_max  0.9735
_exptl_absorpt_correction_T_min  0.8622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(HKL Scalepack; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.445
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         5349
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0237P)^2^+1.1613P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0768
_reflns_number_gt                4214
_reflns_number_total             5349
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hp2045.cif
_cod_data_source_block           I
_cod_database_code               2236333
_cod_database_fobs_code          2236333