[(<i>R</i>)-2,2'-Bis(diphenylphosphino)-1,1'-binaphthyl-κ^2^<i>P</i>,<i>P</i>']chlorohydrido{(<i>S</i>)-2-methyl-1-[(4<i>R</i>,5<i>R</i>)-4-methyl-5-phenyl-4,5-dihydrooxazol-2-yl]propan-1-amine-κ^2^<i>N</i>,<i>N</i>'}ruthenium(II) benzene solvate: an active ketone hydrogenation catalyst
Abdur-Rashid, Kamaluddin; Lough, Alan J.; Acta Crystallographica Section E 63 (2007) m246–m248; doi:10.1107/S1600536806053815

data_2211720
_publ_section_title
;[(<i>R</i>)-2,2'-Bis(diphenylphosphino)-1,1'-binaphthyl-\k^2^<i>P</i>,<i>P</i>']chlorohydrido{(<i>S</i>)-2-methyl-1-[(4<i>R</i>,5<i>R</i>)-4-methyl-5-phenyl-4,5-dihydrooxazol-2-yl]propan-1-amine-\k^2^<i>N</i>,<i>N</i>'}ruthenium(II)
 benzene solvate: an active ketone hydrogenation catalyst
;
_journal_coeditor_code           BH2065
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m246
_journal_page_last               m248
_journal_paper_doi               10.1107/S1600536806053815
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Ru Cl H (C14 H20 N2 O) (C44 H32 P2)], C6 H6'
_chemical_formula_moiety         'C58 H53 Cl N2 O P2 Ru, C6 H6'
_chemical_formula_sum            'C64 H59 Cl N2 O P2 Ru'
_chemical_formula_weight         1070.59
_chemical_name_systematic
;
[(R)-2,2'-Bis(diphenylphosphino)-1,1'-binaphthyl-\k^2^P,P']chlorohydrido{(S)-
2-methyl-1-[(4R,5R)-4-methyl-5-phenyl-4,5-dihydrooxazol-2-yl]propan-1-
amine\k^2^N,N'}ruthenium(II) benzene solvate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.9780(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.9500(6)
_cell_length_b                   10.7370(3)
_cell_length_c                   19.4560(4)
_cell_measurement_reflns_used    20470
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_cell_volume                     5173.4(2)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXTL/PC (Sheldrick, 2001)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_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  0.0584
_diffrn_reflns_av_sigmaI/netI    0.0928
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20470
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         2.83
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.480
_refine_diff_density_min         -1.119
_refine_ls_abs_structure_details 'Flack (1983), 4433 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.05(3)
_refine_ls_extinction_coef       0.0015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXTL/PC
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         10692
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0507
_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^)+(0.0653P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1286
_reflns_number_gt                9051
_reflns_number_total             10692
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2065.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Removing duplicate rows from the ATOM_TYPE loop.

 Antanas Vaitkus,
 2018-08-07
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2211720
_cod_database_fobs_code          2211720