#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/00/4060082.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_4060082
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            'C18 H27 Cl4 P Ru Si'
_chemical_formula_weight         545.33
_chemical_name_systematic
;
(pentamethylcyclopentadienyl)(dimethylphenylphosphine)
(chloro)(trichlorosilyl)ruthenium hydride
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 115.6100(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3407(3)
_cell_length_b                   31.3721(9)
_cell_length_c                   8.6589(3)
_cell_measurement_reflns_used    6474
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.007
_cell_measurement_theta_min      2.418
_cell_volume                     2288.10(13)
_diffrn_ambient_temperature      120(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  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11364
_diffrn_reflns_theta_max         27.01
_diffrn_reflns_theta_min         1.30
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    1.275
_exptl_absorpt_correction_T_max  0.7667
_exptl_absorpt_correction_T_min  0.7327
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4915
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0237
_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/[σ²(Fo²)+(0.0246P)²+1.7831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0530
_refine_ls_wR_factor_ref         0.0630
_reflns_number_gt                4353
_reflns_number_total             4915
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4060082
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.92111(2) 0.146329(6) 0.27436(2) 0.01474(6) Uani 1 1 d . . .
P1 P 0.72289(7) 0.09634(2) 0.22830(8) 0.01952(13) Uani 1 1 d . . .
Si1 Si 1.14439(8) 0.12398(2) 0.51068(8) 0.01804(14) Uani 1 1 d . . .
Cl1 Cl 0.83746(7) 0.17091(2) 0.48790(7) 0.02275(13) Uani 1 1 d . . .
Cl2 Cl 1.25598(7) 0.17200(2) 0.69254(8) 0.02621(14) Uani 1 1 d . . .
Cl3 Cl 1.13136(8) 0.07487(2) 0.66549(8) 0.02822(14) Uani 1 1 d . . .
Cl4 Cl 1.33661(7) 0.10225(2) 0.46703(8) 0.02617(14) Uani 1 1 d . . .
C1 C 0.9561(3) 0.21464(8) 0.2221(3) 0.0190(5) Uani 1 1 d . . .
C2 C 0.7999(3) 0.20128(8) 0.0987(3) 0.0186(5) Uani 1 1 d . . .
C3 C 0.8207(3) 0.16826(8) -0.0027(3) 0.0188(5) Uani 1 1 d . . .
C4 C 0.9880(3) 0.15997(8) 0.0630(3) 0.0182(5) Uani 1 1 d . . .
C5 C 1.0709(3) 0.19019(8) 0.1957(3) 0.0192(5) Uani 1 1 d . . .
C6 C 0.9892(4) 0.25126(9) 0.3426(3) 0.0261(6) Uani 1 1 d . . .
C7 C 0.6490(3) 0.22339(9) 0.0725(4) 0.0265(6) Uani 1 1 d . . .
C8 C 0.6974(3) 0.14904(10) -0.1629(3) 0.0268(6) Uani 1 1 d . . .
C9 C 1.0615(4) 0.12974(10) -0.0165(4) 0.0280(6) Uani 1 1 d . . .
C10 C 1.2458(3) 0.19953(10) 0.2725(4) 0.0279(6) Uani 1 1 d . . .
C11 C 0.7014(3) 0.05514(8) 0.0716(3) 0.0234(5) Uani 1 1 d . . .
C12 C 0.5682(4) 0.05243(9) -0.0846(4) 0.0327(6) Uani 1 1 d . . .
C13 C 0.5585(4) 0.02192(10) -0.2038(4) 0.0430(8) Uani 1 1 d . . .
C14 C 0.6791(4) -0.00695(10) -0.1678(4) 0.0414(8) Uani 1 1 d . . .
C15 C 0.8107(4) -0.00549(10) -0.0105(4) 0.0373(7) Uani 1 1 d . . .
C16 C 0.8231(3) 0.02564(9) 0.1081(4) 0.0302(6) Uani 1 1 d . . .
C17 C 0.7354(4) 0.06578(10) 0.4126(4) 0.0311(6) Uani 1 1 d . . .
C18 C 0.5269(3) 0.11989(10) 0.1531(4) 0.0291(6) Uani 1 1 d . . .
H6A H 0.991(4) 0.2779(11) 0.285(4) 0.046(10) Uiso 1 1 d . . .
H6B H 1.086(5) 0.2482(12) 0.440(5) 0.058(11) Uiso 1 1 d . . .
H6C H 0.912(5) 0.2537(12) 0.386(5) 0.063(12) Uiso 1 1 d . . .
H7A H 0.643(4) 0.2521(11) 0.029(4) 0.036(9) Uiso 1 1 d . . .
H7B H 0.636(4) 0.2232(10) 0.172(4) 0.036(9) Uiso 1 1 d . . .
H7C H 0.553(4) 0.2078(11) -0.016(5) 0.050(10) Uiso 1 1 d . . .
H8A H 0.699(4) 0.1610(10) -0.253(4) 0.033(8) Uiso 1 1 d . . .
H8B H 0.593(4) 0.1510(10) -0.170(4) 0.045(10) Uiso 1 1 d . . .
H8C H 0.725(4) 0.1174(12) -0.170(5) 0.050(10) Uiso 1 1 d . . .
H9A H 1.073(4) 0.1410(11) -0.098(5) 0.047(10) Uiso 1 1 d . . .
H9B H 0.995(4) 0.1030(11) -0.067(4) 0.043(9) Uiso 1 1 d . . .
H9C H 1.163(4) 0.1179(11) 0.068(5) 0.046(10) Uiso 1 1 d . . .
H10A H 1.266(4) 0.2212(12) 0.214(5) 0.052(10) Uiso 1 1 d . . .
H10B H 1.304(4) 0.1723(12) 0.271(5) 0.053(11) Uiso 1 1 d . . .
H10C H 1.287(4) 0.2054(11) 0.383(5) 0.044(10) Uiso 1 1 d . . .
H12A H 0.488(4) 0.0703(10) -0.112(4) 0.027(8) Uiso 1 1 d . . .
H13A H 0.471(4) 0.0211(10) -0.313(5) 0.043(9) Uiso 1 1 d . . .
H14A H 0.676(4) -0.0261(11) -0.250(4) 0.042(9) Uiso 1 1 d . . .
H15A H 0.896(4) -0.0251(11) 0.013(4) 0.047(10) Uiso 1 1 d . . .
H16A H 0.914(4) 0.0263(9) 0.213(4) 0.027(8) Uiso 1 1 d . . .
H17A H 0.645(4) 0.0505(11) 0.382(4) 0.042(9) Uiso 1 1 d . . .
H17B H 0.753(4) 0.0825(10) 0.501(4) 0.034(9) Uiso 1 1 d . . .
H17C H 0.823(4) 0.0444(10) 0.446(4) 0.038(9) Uiso 1 1 d . . .
H18A H 0.451(4) 0.0957(11) 0.133(4) 0.042(9) Uiso 1 1 d . . .
H18B H 0.501(4) 0.1332(10) 0.049(4) 0.030(8) Uiso 1 1 d . . .
H18C H 0.531(4) 0.1368(10) 0.235(4) 0.032(8) Uiso 1 1 d . . .
H1 H 1.000(4) 0.1002(11) 0.275(4) 0.052(10) Uiso 1 1 d . . .
