(Dithiobenzoato-κ^2^<i>S</i>,<i>S</i>')[hydridotris(pyrazol-1-yl-κ<i>N</i>^2^)borato](triphenylphosphine-κ<i>P</i>)ruthenium(II)
Lin, Chia-Her; Liang, Yao-Ren; Tong, Hung-Chun; Lo, Yih Hsing; Kuo, Ting Shen; Acta Crystallographica Section E 64 (2008) m1535–; doi:10.1107/S1600536808036702

data_2220285
_publ_section_title
(Dithiobenzoato-\k^2^<i>S</i>,<i>S</i>')[hydridotris(pyrazol-1-yl-\k<i>N</i>^2^)borato](triphenylphosphine-\k<i>P</i>)ruthenium(II)
_journal_coeditor_code           NC2121
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1535
_journal_paper_doi               10.1107/S1600536808036702
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ru (C9 H10 B N6) (C7 H5 S2) (C18 H15 P)]'
_chemical_formula_moiety         'C34 H30 B N6 P Ru S2'
_chemical_formula_sum            'C34 H30 B N6 P Ru S2'
_chemical_formula_weight         729.61
_chemical_name_systematic
;
(Dithiobenzoato-\k^2^<i>S</i>,<i>S</i>')[hydridotris(pyrazol-1-yl-\
\kN^2^)borato](triphenylphosphine-\k<i>P</i>)ruthenium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.591(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8915(13)
_cell_length_b                   18.394(2)
_cell_length_c                   13.5174(16)
_cell_measurement_reflns_used    5326
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.88
_cell_measurement_theta_min      2.32
_cell_volume                     3184.1(6)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22786
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_T_max  0.9859
_exptl_absorpt_correction_T_min  0.8829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.394
_refine_diff_density_min         -0.623
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5557
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0357
_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^)+(0.0315P)^2^+1.684P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                3974
_reflns_number_total             5557
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc2121.cif
_cod_data_source_block           I
_cod_original_cell_volume        3184.2(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2220285
_cod_database_fobs_code          2220285