#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/00/4060083.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_4060083
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            'C19 H41 P Ru Si'
_chemical_formula_weight         429.65
_chemical_name_systematic
;
(pentamethylcyclopentadienyl)(triisopropylmethylphosphine)
(trihydrosilyl)ruthenium dihydride
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 101.6460(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.0396(13)
_cell_length_b                   8.9192(4)
_cell_length_c                   14.8864(6)
_cell_measurement_reflns_used    5250
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.261
_cell_measurement_theta_min      2.518
_cell_volume                     4296.5(3)
_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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13729
_diffrn_reflns_theta_max         28.99
_diffrn_reflns_theta_min         1.26
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_T_max  0.8207
_exptl_absorpt_correction_T_min  0.7478
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_ls_extinction_coef       0.00007(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         5616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0377P)²+3.6444P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0718
_reflns_number_gt                5007
_reflns_number_total             5616
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4060083
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.138832(4) 1.884471(15) 0.023945(10) 0.01223(6) Uani 1 1 d . . .
P1 P 0.083754(15) 1.75350(5) 0.05854(3) 0.01248(10) Uani 1 1 d . . .
Si1 Si 0.11470(2) 2.13098(6) 0.01728(5) 0.02381(13) Uani 1 1 d . . .
C1 C 0.18354(6) 1.7017(2) -0.00854(14) 0.0168(4) Uani 1 1 d . . .
C2 C 0.17834(6) 1.8128(2) -0.07814(13) 0.0165(4) Uani 1 1 d . . .
C3 C 0.19269(6) 1.9531(2) -0.03639(14) 0.0187(4) Uani 1 1 d . . .
C4 C 0.20606(6) 1.9275(2) 0.06015(15) 0.0197(4) Uani 1 1 d . . .
C5 C 0.20002(6) 1.7710(2) 0.07722(14) 0.0193(4) Uani 1 1 d . . .
C6 C 0.17954(7) 1.5353(2) -0.02324(18) 0.0235(4) Uani 1 1 d . . .
C7 C 0.16458(7) 1.7859(3) -0.17939(15) 0.0252(5) Uani 1 1 d . . .
C8 C 0.19791(9) 2.0956(3) -0.0864(2) 0.0305(5) Uani 1 1 d . . .
C9 C 0.22620(8) 2.0385(3) 0.13056(19) 0.0313(5) Uani 1 1 d . . .
C10 C 0.21620(8) 1.6885(3) 0.16470(17) 0.0292(5) Uani 1 1 d . . .
C11 C 0.04668(6) 1.8672(2) 0.10996(14) 0.0175(4) Uani 1 1 d . . .
C12 C 0.06515(8) 1.9524(3) 0.19796(17) 0.0286(5) Uani 1 1 d . . .
C13 C 0.00755(7) 1.7862(3) 0.12375(18) 0.0273(5) Uani 1 1 d . . .
C14 C 0.10026(6) 1.5888(2) 0.13462(14) 0.0167(4) Uani 1 1 d . . .
C15 C 0.06781(7) 1.4678(2) 0.14075(17) 0.0236(4) Uani 1 1 d . . .
C16 C 0.12185(8) 1.6383(3) 0.23055(16) 0.0265(5) Uani 1 1 d . . .
C17 C 0.04798(6) 1.6665(2) -0.04034(13) 0.0160(4) Uani 1 1 d . . .
C18 C 0.07096(7) 1.5603(3) -0.09273(16) 0.0224(4) Uani 1 1 d . . .
C19 C 0.02377(7) 1.7817(3) -0.10583(15) 0.0227(4) Uani 1 1 d . . .
H1 H 0.1318(10) 1.949(4) 0.116(2) 0.052(9) Uiso 1 1 d . . .
H2 H 0.1009(9) 1.923(3) -0.0547(19) 0.037(7) Uiso 1 1 d . . .
H3 H 0.1400(8) 2.235(3) 0.0764(18) 0.038(7) Uiso 1 1 d . . .
H4 H 0.0736(8) 2.162(3) 0.0351(18) 0.029(7) Uiso 1 1 d . . .
H5 H 0.1111(9) 2.197(3) -0.0712(19) 0.044(8) Uiso 1 1 d . . .
H6A H 0.2052(9) 1.495(3) -0.0196(19) 0.037(7) Uiso 1 1 d . . .
H6B H 0.1669(8) 1.488(3) 0.0199(19) 0.032(7) Uiso 1 1 d . . .
H6C H 0.1606(9) 1.511(3) -0.083(2) 0.039(8) Uiso 1 1 d . . .
H7A H 0.1839(9) 1.746(3) -0.2042(19) 0.037(8) Uiso 1 1 d . . .
H7B H 0.1409(9) 1.720(3) -0.195(2) 0.040(8) Uiso 1 1 d . . .
H7C H 0.1568(9) 1.876(3) -0.213(2) 0.038(8) Uiso 1 1 d . . .
H8A H 0.2222(9) 2.097(3) -0.1087(19) 0.033(7) Uiso 1 1 d . . .
H8B H 0.1746(10) 2.106(3) -0.141(2) 0.044(9) Uiso 1 1 d . . .
H8C H 0.1988(9) 2.184(4) -0.049(2) 0.049(9) Uiso 1 1 d . . .
H9A H 0.2558(10) 2.037(3) 0.139(2) 0.046(8) Uiso 1 1 d . . .
H9B H 0.2172(9) 2.138(3) 0.114(2) 0.041(8) Uiso 1 1 d . . .
H9C H 0.2200(9) 2.018(3) 0.192(2) 0.043(8) Uiso 1 1 d . . .
H10A H 0.2448(10) 1.655(3) 0.168(2) 0.045(8) Uiso 1 1 d . . .
H10B H 0.2169(9) 1.752(3) 0.214(2) 0.043(8) Uiso 1 1 d . . .
H10C H 0.1993(10) 1.595(3) 0.171(2) 0.047(9) Uiso 1 1 d . . .
H11A H 0.0379(6) 1.941(2) 0.0619(15) 0.009(5) Uiso 1 1 d . . .
H12A H 0.0444(8) 2.025(3) 0.2115(17) 0.028(7) Uiso 1 1 d . . .
H12B H 0.0681(9) 1.885(3) 0.245(2) 0.034(8) Uiso 1 1 d . . .
H12C H 0.0869(10) 2.003(3) 0.195(2) 0.044(9) Uiso 1 1 d . . .
H13A H -0.0110(8) 1.855(3) 0.1371(18) 0.024(6) Uiso 1 1 d . . .
H13B H -0.0043(9) 1.732(3) 0.072(2) 0.041(8) Uiso 1 1 d . . .
H13C H 0.0139(9) 1.718(3) 0.179(2) 0.048(8) Uiso 1 1 d . . .
H14A H 0.1203(7) 1.546(2) 0.1042(15) 0.011(5) Uiso 1 1 d . . .
H15A H 0.0790(8) 1.385(3) 0.1741(18) 0.021(6) Uiso 1 1 d . . .
H15B H 0.0474(9) 1.502(3) 0.1735(19) 0.034(7) Uiso 1 1 d . . .
H15C H 0.0542(8) 1.426(3) 0.0815(19) 0.030(7) Uiso 1 1 d . . .
H16A H 0.1386(8) 1.560(3) 0.2590(18) 0.028(6) Uiso 1 1 d . . .
H16B H 0.1374(9) 1.728(3) 0.2273(19) 0.035(7) Uiso 1 1 d . . .
H16C H 0.1015(9) 1.663(3) 0.2676(19) 0.034(7) Uiso 1 1 d . . .
H17A H 0.0293(8) 1.611(2) -0.0168(17) 0.020(6) Uiso 1 1 d . . .
H18A H 0.0500(8) 1.513(3) -0.1463(19) 0.032(7) Uiso 1 1 d . . .
H18B H 0.0887(9) 1.613(3) -0.1185(19) 0.026(7) Uiso 1 1 d . . .
H18C H 0.0829(8) 1.477(3) -0.0566(19) 0.031(7) Uiso 1 1 d . . .
H19A H 0.0068(8) 1.730(3) -0.1608(17) 0.025(6) Uiso 1 1 d . . .
H19B H 0.0068(9) 1.844(3) -0.077(2) 0.038(8) Uiso 1 1 d . . .
H19C H 0.0401(9) 1.844(3) -0.1298(19) 0.033(7) Uiso 1 1 d . . .
