(Ammine)(carbonyl)[hydridotris(pyrazol-1-yl-κ<i>N</i>^2^)borato](triphenylphosphine-κ<i>P</i>)ruthenium(II) chloride dichloromethane disolvate
Hu, Ting-Chuan; Ye, Jun-Xlan; He, Sheng-Ting; Chiang, Guan-Ru; Lo, Yih-Hsing; Acta Crystallographica Section E 68 (2012) m1361–m1362; doi:10.1107/S160053681204247X

data_2236356
_publ_section_title
;
 (Ammine)(carbonyl)[hydridotris(pyrazol-1-yl-\k<i>N</i>^2^)borato](triphenylphosphine-\k<i>P</i>)ruthenium(II)
 chloride dichloromethane disolvate
;
_journal_coeditor_code           HY2593
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1361
_journal_page_last               m1362
_journal_paper_doi               10.1107/S160053681204247X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Ru (C O) (N H3) (C9 H10 B N6) (C18 H15 P)] Cl , 2C H2 Cl2'
_chemical_formula_moiety         'C28 H28 B N7 O P Ru, 2(C H2 Cl2), Cl'
_chemical_formula_sum            'C30 H32 B Cl5 N7 O P Ru'
_chemical_formula_weight         826.73
_chemical_name_systematic
;
(Ammine)(carbonyl)[hydridotris(pyrazol-1-yl-\k<i>N</i>^2^)borato]\
(triphenylphosphine-\k<i>P</i>)ruthenium(II) chloride dichloromethane
disolvate
;
_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                83.5200(10)
_cell_angle_beta                 65.6020(10)
_cell_angle_gamma                61.7570(10)
_cell_formula_units_Z            2
_cell_length_a                   12.4813(4)
_cell_length_b                   12.5337(4)
_cell_length_c                   14.5389(5)
_cell_measurement_reflns_used    6218
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.85
_cell_volume                     1815.02(11)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO/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 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Nonuis 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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15492
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.879
_exptl_absorpt_correction_T_max  0.9491
_exptl_absorpt_correction_T_min  0.8507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.382
_refine_diff_density_min         -1.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         6218
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0531P)^2^+4.6440P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1185
_reflns_number_gt                5363
_reflns_number_total             6218
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2593.cif
_cod_data_source_block           I
_cod_database_code               2236356
_cod_database_fobs_code          2236356