(η^6^-Benzene)dichlorido(dicyclohexylphenylphosphane)ruthenium(II) benzene sesquisolvate
Muller, Alfred; Davis, Wade L.; Acta Crystallographica Section E 68 (2012) m1446–m1447; doi:10.1107/S1600536812044674

data_2236836
_publ_section_title
;
 (\h^6^-Benzene)dichlorido(dicyclohexylphenylphosphane)ruthenium(II)
 benzene sesquisolvate
;
_journal_coeditor_code           CV5349
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1446
_journal_page_last               m1447
_journal_paper_doi               10.1107/S1600536812044674
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ru Cl2 (C6 H6) (C18 H27 P)], 1.5C6 H6'
_chemical_formula_moiety         'C24 H33 Cl2 P Ru, 1.5(C6 H6)'
_chemical_formula_sum            'C33 H42 Cl2 P Ru'
_chemical_formula_weight         641.61
_chemical_name_systematic
;
(\h^6^-Benzene)dichlorido(dicyclohexylphenylphosphane)ruthenium(II) benzene
sesquisolvate
;
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.346(2)
_cell_angle_beta                 91.7480(10)
_cell_angle_gamma                106.9790(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0893(8)
_cell_length_b                   10.8325(9)
_cell_length_c                   14.4937(12)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.40
_cell_volume                     1514.1(2)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material
'publCIF (Westrip, 2010) and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.4
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX DUO 4K CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            49345
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_T_max  0.8870
_exptl_absorpt_correction_T_min  0.7337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             666
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.434
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         7589
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.018
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0236P)^2^+0.8124P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0465
_refine_ls_wR_factor_ref         0.0481
_reflns_number_gt                7093
_reflns_number_total             7589
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cv5349.cif
_cod_data_source_block           I
_cod_database_code               2236836
_cod_database_fobs_code          2236836