Phosphinodi(benzylsilane) PhP{(o-C6H4CH2)SiMe2H}2: A Versatile "PSi2Hx" Pincer-Type Ligand at Ruthenium
Virginia Montiel-Palma; Miguel A. Muñoz-Hernández; Cynthia A. Cuevas-Chávez; Laure Vendier; Mary Grellier; Sylviane Sabo-Etienne; Inorganic Chemistry 52 (2013) 9798–9806; doi:10.1021/ic400703r

data_4335814
_publ_section_title
;
 Phosphinodi(benzylsilane) PhP{(o-C6H4CH2)SiMe2H}2: A Versatile "PSi2Hx"
 Pincer-Type Ligand at Ruthenium
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9798
_journal_page_last               9806
_journal_paper_doi               10.1021/ic400703r
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C42 H64 P2 Ru Si2, 2(C4 H8 O)'
_chemical_formula_sum            'C50 H80 O2 P2 Ru Si2'
_chemical_formula_weight         932.33
_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                99.247(3)
_cell_angle_beta                 95.585(3)
_cell_angle_gamma                103.004(3)
_cell_formula_units_Z            2
_cell_length_a                   10.0343(19)
_cell_length_b                   13.224(3)
_cell_length_c                   19.052(4)
_cell_measurement_temperature    100(2)
_cell_volume                     2407.7(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21875
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.479
_exptl_absorpt_correction_T_max  0.9273
_exptl_absorpt_correction_T_min  0.8775
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.331
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         8440
_refine_ls_number_restraints     518
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0453
_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^)+(0.0724P)^2^+1.1861P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1245
_reflns_number_gt                7176
_reflns_number_total             8440
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400703r_si_001_2.cif
_cod_data_source_block           Complex_4
_cod_original_cell_volume        2407.7(8)
_cod_database_code               4335814