Tricarbonylbis(tricyclohexylphosphine-κ<i>P</i>)ruthenium(0) toluene solvate
Nader, Andreas; Görls, Helmar; Imhof, Wolfgang; Acta Crystallographica Section E 64 (2008) m1454–; doi:10.1107/S1600536808034211

data_2219873
_publ_section_title
;
 Tricarbonylbis(tricyclohexylphosphine-\k<i>P</i>)ruthenium(0) toluene
 solvate
;
_journal_coeditor_code           HB2822
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1454
_journal_paper_doi               10.1107/S1600536808034211
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ru (C18 H33 P)2 (C O)3], C7 H8'
_chemical_formula_moiety         'C39 H66 O3 P2 Ru, C7 H8'
_chemical_formula_sum            'C46 H74 O3 P2 Ru'
_chemical_formula_weight         838.06
_chemical_name_systematic
;
Tricarbonylbis(tricyclohexylphosphine-\kP)ruthenium(0) toluene solvate
;
_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                92.685(2)
_cell_angle_beta                 103.594(2)
_cell_angle_gamma                103.500(2)
_cell_formula_units_Z            2
_cell_length_a                   12.4367(6)
_cell_length_b                   12.4980(4)
_cell_length_c                   16.2970(7)
_cell_measurement_reflns_used    16612
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.23
_cell_volume                     2380.21(17)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material  'XP (Siemens, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0514
_diffrn_reflns_av_sigmaI/netI    0.1146
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16605
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    0.431
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.450
_refine_diff_density_min         -0.643
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         10678
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1321
_refine_ls_R_factor_gt           0.0816
_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^)+(0.123P)^2^+7.5629P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2114
_refine_ls_wR_factor_ref         0.2429
_reflns_number_gt                7032
_reflns_number_total             10678
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2822.cif
_cod_data_source_block           I
_cod_original_cell_volume        2380.2(2)
_cod_database_code               2219873
_cod_database_fobs_code          2219873