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#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/00/4060079.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_4060079
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            'C16 H33 Cl2 P Ru Si'
_chemical_formula_weight         456.45
_chemical_name_systematic
;
(pentamethylcyclopentadienyl)(isopropyldimethylphosphine)
(methyldichlorosilyl)ruthenium dihydride
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 115.2780(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.9255(3)
_cell_length_b                   13.1723(4)
_cell_length_c                   9.6629(4)
_cell_measurement_temperature    120(2)
_cell_volume                     1027.28(6)
_diffrn_ambient_temperature      120(2)
_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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6825
_diffrn_reflns_theta_max         28.98
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    1.153
_exptl_absorpt_correction_T_max  0.8741
_exptl_absorpt_correction_T_min  0.7537
_exptl_absorpt_correction_type   ?
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.59(3)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4672
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0299
_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)+(0.0368P)²+1.0385P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0786
_reflns_number_gt                4511
_reflns_number_total             4672
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               4060079
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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 0.65470(3) 0.47220(2) 0.14720(2) 0.01459(6) Uani 1 1 d . . .
P1 P 0.55127(11) 0.50211(7) 0.32315(10) 0.01905(18) Uani 1 1 d . . .
Si1 Si 0.42161(11) 0.45420(8) -0.08126(10) 0.0203(2) Uani 1 1 d . . .
C1 C 0.8294(4) 0.4353(3) 0.0404(4) 0.0217(7) Uani 1 1 d . . .
C2 C 0.8553(4) 0.5378(3) 0.0922(5) 0.0219(7) Uani 1 1 d . . .
C3 C 0.9126(4) 0.5371(3) 0.2548(4) 0.0199(7) Uani 1 1 d . . .
C4 C 0.9243(4) 0.4334(3) 0.3027(4) 0.0213(7) Uani 1 1 d . . .
C5 C 0.8686(4) 0.3708(3) 0.1707(4) 0.0204(7) Uani 1 1 d . . .
C6 C 0.7942(5) 0.3980(4) -0.1187(4) 0.0309(9) Uani 1 1 d . . .
H6A H 0.8989 0.3896 -0.1275 0.046 Uiso 1 1 calc R . .
H6B H 0.7246 0.4476 -0.1945 0.046 Uiso 1 1 calc R . .
H6C H 0.7364 0.3327 -0.1370 0.046 Uiso 1 1 calc R . .
C7 C 0.8412(5) 0.6295(4) -0.0041(5) 0.0354(10) Uani 1 1 d . . .
H7A H 0.9469 0.6412 -0.0096 0.053 Uiso 1 1 calc R . .
H7B H 0.8135 0.6888 0.0416 0.053 Uiso 1 1 calc R . .
H7C H 0.7539 0.6184 -0.1074 0.053 Uiso 1 1 calc R . .
C8 C 0.9813(5) 0.6287(3) 0.3562(5) 0.0307(9) Uani 1 1 d . . .
H8A H 1.0999 0.6351 0.3830 0.046 Uiso 1 1 calc R . .
H8B H 0.9651 0.6207 0.4497 0.046 Uiso 1 1 calc R . .
H8C H 0.9235 0.6899 0.3016 0.046 Uiso 1 1 calc R . .
C9 C 1.0097(5) 0.3966(4) 0.4655(5) 0.0341(9) Uani 1 1 d . . .
H9A H 1.1284 0.3884 0.4939 0.051 Uiso 1 1 calc R . .
H9B H 0.9624 0.3313 0.4748 0.051 Uiso 1 1 calc R . .
H9C H 0.9940 0.4463 0.5336 0.051 Uiso 1 1 calc R . .
C10 C 0.8679(5) 0.2563(3) 0.1695(5) 0.0298(8) Uani 1 1 d . . .
H10A H 0.9762 0.2314 0.1816 0.045 Uiso 1 1 calc R . .
H10B H 0.7818 0.2320 0.0722 0.045 Uiso 1 1 calc R . .
H10C H 0.8451 0.2312 0.2541 0.045 Uiso 1 1 calc R . .
C11 C 0.6889(5) 0.5718(3) 0.4951(4) 0.0278(8) Uani 1 1 d . . .
H11A H 0.6340 0.5808 0.5630 0.042 Uiso 1 1 calc R . .
H11B H 0.7145 0.6385 0.4655 0.042 Uiso 1 1 calc R . .
H11C H 0.7918 0.5334 0.5486 0.042 Uiso 1 1 calc R . .
C12 C 0.3674(5) 0.5824(3) 0.2668(5) 0.0287(8) Uani 1 1 d . . .
H12A H 0.3372 0.5887 0.3528 0.043 Uiso 1 1 calc R . .
H12B H 0.2753 0.5517 0.1794 0.043 Uiso 1 1 calc R . .
H12C H 0.3911 0.6498 0.2381 0.043 Uiso 1 1 calc R . .
C13 C 0.4916(5) 0.3935(3) 0.4100(4) 0.0262(8) Uani 1 1 d . . .
H13A H 0.4665 0.4209 0.4943 0.031 Uiso 1 1 calc R . .
C14 C 0.6327(6) 0.3175(4) 0.4812(5) 0.0342(9) Uani 1 1 d . . .
H14A H 0.5967 0.2611 0.5258 0.051 Uiso 1 1 calc R . .
H14B H 0.7284 0.3511 0.5614 0.051 Uiso 1 1 calc R . .
H14C H 0.6639 0.2915 0.4021 0.051 Uiso 1 1 calc R . .
C15 C 0.3353(6) 0.3400(4) 0.2962(5) 0.0341(10) Uani 1 1 d . . .
H15A H 0.3086 0.2831 0.3471 0.051 Uiso 1 1 calc R . .
H15B H 0.3545 0.3144 0.2098 0.051 Uiso 1 1 calc R . .
H15C H 0.2428 0.3881 0.2586 0.051 Uiso 1 1 calc R . .
C16 C 0.2022(3) 0.4681(4) -0.0986(3) 0.0219(6) Uani 1 1 d . . .
H16A H 0.1228 0.4574 -0.2052 0.033 Uiso 1 1 calc R . .
H16B H 0.1876 0.5365 -0.0661 0.033 Uiso 1 1 calc R . .
H16C H 0.1831 0.4177 -0.0333 0.033 Uiso 1 1 calc R . .
Cl1A Cl 0.41047(14) 0.55031(9) -0.25994(12) 0.0385(2) Uani 1 1 d . . .
Cl2 Cl 0.40113(14) 0.31284(10) -0.19021(14) 0.0416(3) Uani 1 1 d . . .
H1 H 0.554(6) 0.378(4) 0.121(5) 0.028(12) Uiso 1 1 d . . .
H2 H 0.507(11) 0.562(6) 0.079(9) 0.09(3) Uiso 1 1 d . . .
