[(<i>R</i>)-2,2-Bis(diphenylphosphanyl)-1,1'-binaphthyl-κ^2^<i>P</i>,<i>P</i>']{2-[(2<i>R</i>)-1,2-diamino-1-(4-methoxyphenyl)-3-methylbutyl]-5-methoxyphenyl-κ<i>C</i>^1^}hydridoruthenium(II) benzene monosolvate
Abdur-Rashid, Kamaluddin; Lough, Alan J.; Acta Crystallographica Section E 68 (2012) m1486–m1487; doi:10.1107/S1600536812046065

data_2237053
_publ_section_title
;
 [(<i>R</i>)-2,2-Bis(diphenylphosphanyl)-1,1'-binaphthyl-\k^2^<i>P</i>,<i>P</i>']{2-[(2<i>R</i>)-1,2-diamino-1-(4-methoxyphenyl)-3-methylbutyl]-5-methoxyphenyl-\k<i>C</i>^1^}hydridoruthenium(II)
 benzene monosolvate
;
_journal_coeditor_code           VM2180
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1486
_journal_page_last               m1487
_journal_paper_doi               10.1107/S1600536812046065
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ru (C19 H25 N2 O2) H (C44 H32 P2)], C6 H6'
_chemical_formula_moiety         'C63 H58 N2 O2 P2 Ru, C6 H6'
_chemical_formula_sum            'C69 H64 N2 O2 P2 Ru'
_chemical_formula_weight         1116.23
_chemical_name_systematic
;
[(<i>R</i>)-2,2-Bis(diphenylphosphanyl)-1,1'-binaphthyl-
\k^2^<i>P</i>,<i>P</i>']{2-[(2<i>R</i>)-1,2-diamino-1-(4-methoxyphenyl)-
3-methylbutyl]-5-methoxyphenyl-\k<i>C</i>^1^}hydridoruthenium(II)
benzene monosolvate
;
_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                 103.9670(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   38.8848(8)
_cell_length_b                   13.5741(3)
_cell_length_c                   10.8871(2)
_cell_measurement_reflns_used    11534
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.7
_cell_volume                     5576.6(2)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  '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  0.051
_diffrn_reflns_av_sigmaI/netI    0.070
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21246
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.66
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.387
_exptl_absorpt_correction_T_max  0.9094
_exptl_absorpt_correction_T_min  0.8764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.540
_refine_ls_abs_structure_details 'Flack (1983), 4924 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.045(19)
_refine_ls_extinction_coef       0.00045(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         11534
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0286P)^2^+2.2793P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0888
_reflns_number_gt                10079
_reflns_number_total             11534
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            vm2180.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               2237053
_cod_database_fobs_code          2237053