(Benzonitrile-κ<i>N</i>)chlorido[hydridotris(pyrazol-1-yl-κ<i>N</i>^2^)borato](triphenylphosphine-κ<i>P</i>)ruthenium(II) ethanol solvate
Tong, Hung-Chun; Hung, Yu-Chen; Wang, Po-Yo; Lin, Chia-Her; Lo, Yih-Hsing; Acta Crystallographica Section E 65 (2009) m438–; doi:10.1107/S1600536809010265

data_2221448
_publ_section_title
;(Benzonitrile-\k<i>N</i>)chlorido[hydridotris(pyrazol-1-yl-\k<i>N</i>^2^)borato](triphenylphosphine-\k<i>P</i>)ruthenium(II)
 ethanol solvate
;
_journal_coeditor_code           NC2139
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m438
_journal_paper_doi               10.1107/S1600536809010265
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Ru (C9 H10 B N6) Cl (C18 H15 P) (C7 H5 N)], C2 H6 O'
_chemical_formula_moiety         'C36 H36 B Cl N7 O P Ru'
_chemical_formula_sum            'C36 H36 B Cl N7 O P Ru'
_chemical_formula_weight         761.02
_chemical_name_systematic
;
(Benzonitrile-\k<i>N</i>)chlorido[hydridotris(pyrazol-1-yl-
\k<i>N</i>^2^)borato](triphenylphosphine-\k<i>P</i>)ruthenium(II) ethanol
solvate
;
_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                83.438(4)
_cell_angle_beta                 88.726(4)
_cell_angle_gamma                88.920(4)
_cell_formula_units_Z            2
_cell_length_a                   8.0008(5)
_cell_length_b                   11.0195(5)
_cell_length_c                   19.4246(11)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1700.70(16)
_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 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.0797
_diffrn_reflns_av_sigmaI/netI    0.1293
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13842
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_T_max  0.9875
_exptl_absorpt_correction_T_min  0.8639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(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             780
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.886
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0562
_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^)+(0.0432P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1220
_reflns_number_gt                3804
_reflns_number_total             5819
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc2139.cif
_cod_data_source_block           I
_cod_database_code               2221448
_cod_database_fobs_code          2221448