#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/00/4060081.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4060081
loop_
_publ_author_name
'Osipov, Alexander L.'
'Gerdov, Sergei M.'
'Kuz'mina, Lyudmila G.'
'Howard, Judith A. K.'
'Nikonov, Georgii I.'
_publ_section_title
;
Syntheses and X-ray Diffraction Studies of Half-Sandwich 
Hydridosilyl Complexes of Ruthenium
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              587
_journal_page_last               602
_journal_paper_doi               10.1021/om0495271
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C15 H29 Cl4 P Ru Si'
_chemical_formula_weight         511.31
_chemical_name_systematic
;
(pentamethylcyclopentadienyl)(isopropyldimethylphosphine)
(chloro)(trichlorosilyl)ruthenium hydride
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 91.1920(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7845(3)
_cell_length_b                   15.7692(5)
_cell_length_c                   13.9294(4)
_cell_measurement_reflns_used    5163
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.981
_cell_measurement_theta_min      2.450
_cell_volume                     2148.75(11)
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_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  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15577
_diffrn_reflns_theta_max         28.99
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    1.352
_exptl_absorpt_correction_T_max  0.7201
_exptl_absorpt_correction_T_min  0.7033
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         5703
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0227
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0319P)²+1.1009P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0604
_reflns_number_gt                5151
_reflns_number_total             5703
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4060081
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.002969(12) 0.228469(8) 0.845459(9) 0.01411(4) Uani 1 1 d . . .
Cl1 Cl 0.04635(4) 0.17731(3) 1.00675(3) 0.02353(9) Uani 1 1 d . . .
Cl2 Cl 0.36631(4) 0.14319(3) 0.87549(4) 0.03052(10) Uani 1 1 d . . .
Cl3 Cl 0.32307(5) 0.29657(3) 0.72564(3) 0.02947(10) Uani 1 1 d . . .
Cl4 Cl 0.31117(5) 0.33305(3) 0.95318(3) 0.02889(10) Uani 1 1 d . . .
P1 P -0.03556(4) 0.08559(3) 0.81460(3) 0.01797(9) Uani 1 1 d . . .
Si1 Si 0.23750(5) 0.24611(3) 0.84983(4) 0.01925(10) Uani 1 1 d . . .
C1 C -0.20395(17) 0.27134(10) 0.78460(13) 0.0199(3) Uani 1 1 d . . .
C2 C -0.20048(17) 0.28383(11) 0.88579(13) 0.0198(3) Uani 1 1 d . . .
C3 C -0.09275(17) 0.34448(11) 0.90791(13) 0.0209(3) Uani 1 1 d . . .
C4 C -0.03169(17) 0.36890(10) 0.82038(13) 0.0197(3) Uani 1 1 d . . .
C5 C -0.09545(17) 0.32025(11) 0.74436(13) 0.0206(3) Uani 1 1 d . . .
C6 C -0.31286(19) 0.22658(12) 0.72727(14) 0.0267(4) Uani 1 1 d . . .
H6A H -0.3885 0.2658 0.7136 0.040 Uiso 1 1 calc R . .
H6B H -0.3464 0.1781 0.7639 0.040 Uiso 1 1 calc R . .
H6C H -0.2750 0.2066 0.6667 0.040 Uiso 1 1 calc R . .
C7 C -0.29867(19) 0.25036(13) 0.95752(14) 0.0264(4) Uani 1 1 d . . .
H7A H -0.3782 0.2880 0.9602 0.040 Uiso 1 1 calc R . .
H7B H -0.2536 0.2478 1.0209 0.040 Uiso 1 1 calc R . .
H7C H -0.3285 0.1934 0.9384 0.040 Uiso 1 1 calc R . .
C8 C -0.0643(2) 0.38070(12) 1.00545(14) 0.0281(4) Uani 1 1 d . . .
H8A H -0.1202 0.4316 1.0143 0.042 Uiso 1 1 calc R . .
H8B H 0.0326 0.3957 1.0116 0.042 Uiso 1 1 calc R . .
H8C H -0.0868 0.3386 1.0544 0.042 Uiso 1 1 calc R . .
C9 C 0.0651(2) 0.44137(11) 0.80680(16) 0.0295(4) Uani 1 1 d . . .
H9A H 0.0130 0.4939 0.7974 0.044 Uiso 1 1 calc R . .
H9B H 0.1207 0.4307 0.7504 0.044 Uiso 1 1 calc R . .
H9C H 0.1249 0.4469 0.8638 0.044 Uiso 1 1 calc R . .
C10 C -0.0691(2) 0.33127(13) 0.63978(14) 0.0282(4) Uani 1 1 d . . .
H10A H -0.1272 0.3768 0.6139 0.042 Uiso 1 1 calc R . .
H10B H -0.0899 0.2783 0.6058 0.042 Uiso 1 1 calc R . .
H10C H 0.0272 0.3460 0.6311 0.042 Uiso 1 1 calc R . .
C11 C 0.0937(2) 0.01094(11) 0.85640(15) 0.0283(4) Uani 1 1 d . . .
H11A H 0.0656 -0.0468 0.8390 0.042 Uiso 1 1 calc R . .
H11B H 0.1044 0.0152 0.9263 0.042 Uiso 1 1 calc R . .
H11C H 0.1809 0.0241 0.8264 0.042 Uiso 1 1 calc R . .
C12 C -0.1868(2) 0.04726(12) 0.87488(15) 0.0288(4) Uani 1 1 d . . .
H12A H -0.2002 -0.0130 0.8604 0.043 Uiso 1 1 calc R . .
H12B H -0.2670 0.0794 0.8523 0.043 Uiso 1 1 calc R . .
H12C H -0.1748 0.0548 0.9444 0.043 Uiso 1 1 calc R . .
C13 C -0.06261(19) 0.05847(11) 0.68664(13) 0.0244(4) Uani 1 1 d . . .
H13A H -0.1264 0.1018 0.6585 0.029 Uiso 1 1 calc R . .
C14 C 0.0701(2) 0.06357(14) 0.63119(15) 0.0352(5) Uani 1 1 d . . .
H14A H 0.0519 0.0491 0.5637 0.053 Uiso 1 1 calc R . .
H14B H 0.1368 0.0236 0.6588 0.053 Uiso 1 1 calc R . .
H14C H 0.1069 0.1213 0.6354 0.053 Uiso 1 1 calc R . .
C15 C -0.1296(3) -0.02868(15) 0.67159(18) 0.0458(6) Uani 1 1 d . . .
H15A H -0.1418 -0.0395 0.6027 0.069 Uiso 1 1 calc R . .
H15B H -0.2188 -0.0295 0.7023 0.069 Uiso 1 1 calc R . .
H15C H -0.0709 -0.0727 0.7002 0.069 Uiso 1 1 calc R . .
H1 H 0.078(3) 0.2086(17) 0.7567(19) 0.044(7) Uiso 1 1 d . . .
