Azido(benzonitrile-κ<i>N</i>)[hydridotris(pyrazol-1-yl-κ<i>N</i>^2^)borato](triphenylphosphine-κ<i>P</i>)ruthenium(II)
Huang, Chiung-Cheng; Chen, Han-Gung; Lo, Yih Hsing; Lai, Wen-Rong; Lin, Chia-Her; Acta Crystallographica Section E 66 (2010) m864–; doi:10.1107/S1600536810021513

data_2226514
_publ_section_title
;
 Azido(benzonitrile-\k<i>N</i>)[hydridotris(pyrazol-1-yl-\k<i>N</i>^2^)borato](triphenylphosphine-\k<i>P</i>)ruthenium(II)
;
_journal_coeditor_code           HY2311
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m864
_journal_paper_doi               10.1107/S1600536810021513
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ru (C9 H10 B N6) (N3) (C7 H5 N) (C18 H15 P)]'
_chemical_formula_moiety         'C34 H30 B N10 P Ru'
_chemical_formula_sum            'C34 H30 B N10 P Ru'
_chemical_formula_weight         721.53
_chemical_name_systematic
;
Azido(benzonitrile-\k<i>N</i>)[hydridotris(pyrazol-1-yl-
\k<i>N</i>^2^)borato](triphenylphosphine-\k<i>P</i>)ruthenium(II)
;
_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                109.5880(10)
_cell_angle_beta                 91.9300(10)
_cell_angle_gamma                90.8230(10)
_cell_formula_units_Z            4
_cell_length_a                   11.1888(2)
_cell_length_b                   16.2588(3)
_cell_length_c                   18.9944(4)
_cell_measurement_reflns_used    5430
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.67
_cell_volume                     3252.37(11)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        DENZO/SCALEPACK
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0689
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28844
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_T_max  0.9830
_exptl_absorpt_correction_T_min  0.8939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.483
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         11501
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0406
_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^)+(0.0383P)^2^+0.0352P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0929
_reflns_number_gt                8347
_reflns_number_total             11501
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2311.cif
_cod_data_source_block           I
_cod_database_code               2226514
_cod_database_fobs_code          2226514