<i>trans</i>-<i>trans</i>-<i>trans</i>-Bis(benzyl isocyanide-κ<i>C</i>)dichlorobis(triphenylphosphine-κ<i>P</i>)ruthenium(II) dichloromethane solvate
Look, Jennifer L.; Horwood, Owen P. M.; Levendis, Demetrius C.; Coville, Neil J.; Acta Crystallographica Section E 61 (2005) m606–m608; doi:10.1107/S1600536805005052

data_2205278
_publ_section_title
;<i>trans</i>-<i>trans</i>-<i>trans</i>-Bis(benzyl
 isocyanide-\k<i>C</i>)dichlorobis(triphenylphosphine-\k<i>P</i>)ruthenium(II)
 dichloromethane solvate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m606
_journal_page_last               m608
_journal_paper_doi               10.1107/S1600536805005052
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ru Cl2 (C8 H7 N)2 (C18 H15 P)2], C H2 Cl2'
_chemical_formula_moiety         'C52 H44 Cl2 N2 P2 Ru, C H2 Cl2'
_chemical_formula_sum            'C53 H46 Cl4 N2 P2 Ru'
_chemical_formula_weight         1015.73
_chemical_name_common            ttt-(PPh3)2Cl2(CNbz)2Ru(II)
_chemical_name_systematic
;
trans-trans-trans-(Dibenzylisocyanide-\kC)dichlorobis(triphenylphosphine-
\kP)ruthenium(II) dichloromethane hemisolvate
;
_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                98.917(4)
_cell_angle_beta                 90.842(4)
_cell_angle_gamma                110.201(4)
_cell_formula_units_Z            2
_cell_length_a                   13.119(2)
_cell_length_b                   13.314(2)
_cell_length_c                   14.918(3)
_cell_measurement_reflns_used    983
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.62
_cell_measurement_theta_min      2.44
_cell_volume                     2409.3(7)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0818
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16926
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.39
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  0.9143
_exptl_absorpt_correction_T_min  0.7806
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    none
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.904
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         11613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0502
_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^)+(0.0596P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1318
_reflns_number_gt                7270
_reflns_number_total             11613
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg6141.cif
_cod_data_source_block           I
_cod_original_cell_volume        2409.2(7)
_cod_database_code               2205278
_cod_database_fobs_code          2205278