Unexpected effect of the ring on the extent of Si⋯H interligand interactions in half-sandwich silyl hydrides of ruthenium
Gutsulyak, Dmitry V.; Osipov, Alexandr L.; Kuzmina, Lyudmila G.; Howard, Judith A. K.; Nikonov, Georgii I.; Dalton Transactions  (2008) 6843–6850; doi:10.1039/b806447d

data_7004374
_publ_section_title
;
 Unexpected effect of the ring on the extent of Si&#x22EF;H interligand
 interactions in half-sandwich silyl hydrides of ruthenium
;
_journal_issue                   47
_journal_name_full               'Dalton Transactions'
_journal_page_first              6843
_journal_page_last               6850
_journal_paper_doi               10.1039/b806447d
_journal_year                    2008
_chemical_formula_moiety         'C16 H34 Cl P Ru Si'
_chemical_formula_sum            'C16 H34 Cl P Ru Si'
_chemical_formula_weight         422.01
_chemical_name_common
;
(cyclopentadienyl)(triisopropylphosphine)(dimethylchlorosilyl)
 ruthenium dihydride
;
_chemical_name_systematic
;(cyclopentadienyl)(triisopropylphosphine)(dimethylchlorosilyl)
ruthenium dihydride
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.1670(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4433(2)
_cell_length_b                   15.4953(4)
_cell_length_c                   13.8057(4)
_cell_measurement_reflns_used    7705
_cell_measurement_theta_max      30.011
_cell_measurement_theta_min      2.520
_cell_volume                     2014.80(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART-1K'
_diffrn_measurement_method       \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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14596
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.041
_exptl_absorpt_correction_T_max  0.9595
_exptl_absorpt_correction_T_min  0.8348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4851
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0311
_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^)+(0.0273P)^2^+1.0962P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0653
_reflns_number_gt                3970
_reflns_number_total             4851
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b806447d.txt
_cod_data_source_block           3f
_cod_original_sg_symbol_H-M      'P 1 2(1)/n 1'
_cod_database_code               7004374