(Benzophenone imine-κ<i>N</i>)chlorido(hydridotripyrazolylborato)(triphenylphosphine)ruthenium(II) diethyl ether solvate
Tong, Hung-Chun; Hsu, Chih-Yung Chen; Lo, Yih-Hsing; Lin, Chia-Her; Wang, Yu; Acta Crystallographica Section E 64 (2008) m1453–; doi:10.1107/S1600536808033722

data_2219973
_publ_section_title
;(Benzophenone
 imine-\k<i>N</i>)chlorido(hydridotripyrazolylborato)(triphenylphosphine)ruthenium(II)
 diethyl ether solvate
;
_journal_coeditor_code           RK2110
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1453
_journal_paper_doi               10.1107/S1600536808033722
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Ru (C9 H10 B N6) Cl (C13 H11 N) (C18 H15 P)] , C4 H10 O'
_chemical_formula_moiety         'C40 H36 B Cl N7 P Ru , C4 H10 O'
_chemical_formula_sum            'C44 H46 B Cl N7 O P Ru'
_chemical_formula_weight         867.18
_chemical_name_systematic
;
(Benzophenone
imine-\k<i>N</i>)chlorido(hydridotripyrazolylborato)
(triphenylphosphine)ruthenium(II) diethyl ether solvate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.1260(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.37680(10)
_cell_length_b                   30.1803(5)
_cell_length_c                   14.9092(2)
_cell_measurement_reflns_used    61738
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     4195.13(10)
_computing_cell_refinement
;
DENZO (Otwinowski & Minor, 1997) and SCALEPACK (Otwinowski & Minor,
1997)
;
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction
;
DENZO (Otwinowski & Minor, 1997) and SCALEPACK (Otwinowski & Minor,
1997)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28699
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.519
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.599
_refine_diff_density_min         -0.462
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         9587
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0492P)^2^+2.3324P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1052
_reflns_number_gt                7313
_reflns_number_total             9587
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2110.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C44 H46 B Cl N7 O1 P Ru'
_cod_database_code               2219973
_cod_database_fobs_code          2219973