(<i>O</i>,<i>O</i>'-Diethyl dithiophosphato-κ^2^<i>S</i>,<i>S</i>')(hydridotripyrazol-1-ylborato-κ^3^<i>N</i>^2^,<i>N</i>^2'^,<i>N</i>^2''^)(triphenylphosphine-κ<i>P</i>)ruthenium(II)
Tong, Hung-Chun; Chen Hsu, Chih-Yung; Liang, Yao-Ren; Lo, Yih Hsing; Lin, Chia-Her; Acta Crystallographica Section E 64 (2008) m1372–m1373; doi:10.1107/S160053680803170X

data_2219921
_publ_section_title
;(<i>O</i>,<i>O</i>'-Diethyl
 dithiophosphato-\k^2^<i>S</i>,<i>S</i>')(hydridotripyrazol-1-ylborato-\k^3^<i>N</i>^2^,<i>N</i>^2'^,<i>N</i>^2''^)(triphenylphosphine-\k<i>P</i>)ruthenium(II)
;
_journal_coeditor_code           LH2697
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1372
_journal_page_last               m1373
_journal_paper_doi               10.1107/S160053680803170X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Ru (C9 H10 B N6) (C4 H10 O2 P S2) (C18 H15 P)]'
_chemical_formula_moiety         'C31 H35 B N6 O2 P2 Ru S2'
_chemical_formula_sum            'C31 H35 B N6 O2 P2 Ru S2'
_chemical_formula_weight         761.59
_chemical_name_systematic
;
(<i>O</i>,<i>O</i>'-Diethyl
dithiophosphato-\k^2^<i>S</i>,<i>S</i>')(hydridotripyrazol-1-ylborato-\
\k^3^<i>N</i>^2^,<i>N</i>^2'^,<i>N</i>^2''^)(triphenylphosphine-\
\k<i>P</i>)ruthenium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 99.6760(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4408(2)
_cell_length_b                   13.7386(2)
_cell_length_c                   20.3775(3)
_cell_measurement_reflns_used    32408
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.037
_cell_volume                     3433.36(9)
_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_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24009
_diffrn_reflns_theta_full        25.39
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_T_max  0.9010
_exptl_absorpt_correction_T_min  0.7548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.431
_refine_diff_density_min         -0.617
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         6265
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0373P)^2^+5.0939P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0925
_reflns_number_gt                5601
_reflns_number_total             6265
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2697.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2219921
_cod_database_fobs_code          2219921