Chlorido[hydridotris(pyrazol-1-yl-κ<i>N</i>^2^)borato](1<i>H</i>-pyrazole-κ<i>N</i>^2^)(triphenylphosphine-κ<i>P</i>)ruthenium(II)
Huang, Chiung-Cheng; Chen, Han-Gung; Lo, Yih Hsing; Hsu, Li-Sheng; Lin, Chia-Her; Acta Crystallographica Section E 66 (2010) m795–m796; doi:10.1107/S1600536810021525

data_2226461
_publ_section_title
;
 Chlorido[hydridotris(pyrazol-1-yl-\k<i>N</i>^2^)borato](1<i>H</i>-pyrazole-\k<i>N</i>^2^)(triphenylphosphine-\k<i>P</i>)ruthenium(II)
;
_journal_coeditor_code           HB5462
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m795
_journal_page_last               m796
_journal_paper_doi               10.1107/S1600536810021525
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ru (C9 H10 B N6) Cl (C3 H4 N2) (C18 H15 P)]'
_chemical_formula_moiety         'C30 H29 B Cl N8 P Ru'
_chemical_formula_sum            'C30 H29 B Cl N8 P Ru'
_chemical_formula_weight         679.91
_chemical_name_systematic
;
Chlorido[hydridotris(pyrazol-1-yl-\k<i>N</i>^2^)borato](1<i>H</i>-pyrazole-
\k<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                 116.316(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.7782(12)
_cell_length_b                   10.0843(5)
_cell_length_c                   18.9139(10)
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.030
_cell_volume                     3039.5(3)
_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 (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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0787
_diffrn_reflns_av_sigmaI/netI    0.0919
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22639
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.876
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         5292
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0525
_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^)+(0.0431P)^2^+4.7477P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1180
_reflns_number_gt                3470
_reflns_number_total             5292
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5462.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226461
_cod_database_fobs_code          2226461