#------------------------------------------------------------------------------
#$Date: 2015-03-12 22:34:49 +0200 (Thu, 12 Mar 2015) $
#$Revision: 133866 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/05/4060504.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_4060504
loop_
_publ_author_name
'Aneetha, Halikhedkar'
'Wu, Wei'
'Verkade, John G.'
_publ_section_title
;
Stereo- and Regioselective Pt(DVDS)/P(ⁱBuNCH₂CH₂)₃N-Catalyzed 
Hydrosilylation of Terminal Alkynes
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2590
_journal_page_last               2596
_journal_paper_doi               10.1021/om050034l
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C26 H30 O Si'
_chemical_formula_weight         386.59
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.307(4)
_cell_angle_beta                 113.666(4)
_cell_angle_gamma                99.323(4)
_cell_formula_units_Z            2
_cell_length_a                   9.692(2)
_cell_length_b                   11.462(3)
_cell_length_c                   11.968(3)
_cell_measurement_reflns_used    865
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.53
_cell_measurement_theta_min      2.31
_cell_volume                     1163.2(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9702
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker Sadabs'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         4696
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0531
_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/[σ²(Fo²)+(0.0757P)²+0.4583P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1560
_reflns_number_gt                3783
_reflns_number_total             4696
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4060504
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Si1 Si 0.64577(6) 0.31792(5) 0.30694(5) 0.04554(17) Uani 1 1 d . . .
C1 C 0.7927(2) 0.22641(18) 0.32181(18) 0.0489(4) Uani 1 1 d . . .
C2 C 0.7719(3) 0.11280(19) 0.3491(2) 0.0627(6) Uani 1 1 d . . .
H2 H 0.6842 0.0836 0.3602 0.075 Uiso 1 1 calc R . .
C3 C 0.8764(4) 0.0429(2) 0.3602(3) 0.0782(7) Uani 1 1 d . . .
H3 H 0.8590 -0.0326 0.3781 0.094 Uiso 1 1 calc R . .
C4 C 1.0056(4) 0.0843(3) 0.3450(3) 0.0853(9) Uani 1 1 d . . .
H4 H 1.0769 0.0372 0.3529 0.102 Uiso 1 1 calc R . .
C5 C 1.0313(3) 0.1958(3) 0.3178(3) 0.0830(8) Uani 1 1 d . . .
H5 H 1.1198 0.2238 0.3074 0.100 Uiso 1 1 calc R . .
C6 C 0.9249(3) 0.2664(2) 0.3060(2) 0.0632(6) Uani 1 1 d . . .
H6 H 0.9426 0.3414 0.2873 0.076 Uiso 1 1 calc R . .
C7 C 0.7075(2) 0.46393(17) 0.26915(18) 0.0456(4) Uani 1 1 d . . .
C8 C 0.7977(3) 0.56935(19) 0.3648(2) 0.0579(5) Uani 1 1 d . . .
H8 H 0.8270 0.5666 0.4482 0.070 Uiso 1 1 calc R . .
C9 C 0.8447(3) 0.6776(2) 0.3386(3) 0.0676(6) Uani 1 1 d . . .
H9 H 0.9054 0.7466 0.4042 0.081 Uiso 1 1 calc R . .
C10 C 0.8022(3) 0.6836(2) 0.2163(3) 0.0692(6) Uani 1 1 d . . .
H10 H 0.8323 0.7570 0.1986 0.083 Uiso 1 1 calc R . .
C11 C 0.7150(3) 0.5812(2) 0.1200(2) 0.0714(7) Uani 1 1 d . . .
H11 H 0.6876 0.5846 0.0368 0.086 Uiso 1 1 calc R . .
C12 C 0.6680(3) 0.4727(2) 0.1466(2) 0.0608(5) Uani 1 1 d . . .
H12 H 0.6082 0.4039 0.0805 0.073 Uiso 1 1 calc R . .
C13 C 0.4519(2) 0.22755(18) 0.17729(18) 0.0495(4) Uani 1 1 d . . .
C14 C 0.3196(3) 0.2670(2) 0.1621(2) 0.0679(6) Uani 1 1 d . . .
H14 H 0.3285 0.3385 0.2168 0.082 Uiso 1 1 calc R . .
C15 C 0.1739(3) 0.2032(3) 0.0678(3) 0.0790(7) Uani 1 1 d . . .
H15 H 0.0871 0.2325 0.0592 0.095 Uiso 1 1 calc R . .
C16 C 0.1578(3) 0.0973(2) -0.0125(2) 0.0717(7) Uani 1 1 d . . .
H16 H 0.0600 0.0537 -0.0751 0.086 Uiso 1 1 calc R . .
C17 C 0.2836(4) 0.0566(3) -0.0006(3) 0.0937(10) Uani 1 1 d . . .
H17 H 0.2727 -0.0155 -0.0555 0.112 Uiso 1 1 calc R . .
C18 C 0.4302(3) 0.1206(3) 0.0927(3) 0.0839(8) Uani 1 1 d . . .
H18 H 0.5160 0.0909 0.0986 0.101 Uiso 1 1 calc R . .
C19 C 0.6248(2) 0.35325(18) 0.45536(19) 0.0511(5) Uani 1 1 d . . .
H19 H 0.5455 0.3902 0.4534 0.061 Uiso 1 1 calc R . .
C20 C 0.7105(3) 0.3313(2) 0.5628(2) 0.0586(5) Uani 1 1 d . . .
H20 H 0.7901 0.2951 0.5643 0.070 Uiso 1 1 calc R . .
C21 C 0.6950(3) 0.3581(2) 0.6847(2) 0.0622(6) Uani 1 1 d . . .
C22 C 0.8504(3) 0.4397(3) 0.7892(3) 0.0907(9) Uani 1 1 d . . .
H22A H 0.8760 0.5139 0.7664 0.136 Uiso 1 1 calc R . .
H22B H 0.9309 0.3975 0.7998 0.136 Uiso 1 1 calc R . .
H22C H 0.8415 0.4586 0.8668 0.136 Uiso 1 1 calc R . .
C23 C 0.6445(4) 0.2387(3) 0.7165(3) 0.0861(9) Uani 1 1 d . . .
C24 C 0.7649(5) 0.1624(4) 0.7318(4) 0.1255(15) Uani 1 1 d . . .
H24A H 0.8634 0.2079 0.7995 0.188 Uiso 1 1 calc R . .
H24B H 0.7757 0.1440 0.6551 0.188 Uiso 1 1 calc R . .
H24C H 0.7306 0.0877 0.7504 0.188 Uiso 1 1 calc R . .
C25 C 0.4809(4) 0.1672(3) 0.6072(4) 0.1104(12) Uani 1 1 d . . .
H25A H 0.4491 0.0898 0.6220 0.166 Uiso 1 1 calc R . .
H25B H 0.4874 0.1544 0.5284 0.166 Uiso 1 1 calc R . .
H25C H 0.4063 0.2139 0.6044 0.166 Uiso 1 1 calc R . .
C26 C 0.6297(6) 0.2659(4) 0.8421(4) 0.1353(16) Uani 1 1 d . . .
H26A H 0.7307 0.3039 0.9105 0.203 Uiso 1 1 calc R . .
H26B H 0.5869 0.1909 0.8556 0.203 Uiso 1 1 calc R . .
H26C H 0.5624 0.3197 0.8376 0.203 Uiso 1 1 calc R . .
O1 O 0.5805(2) 0.42755(16) 0.67083(18) 0.0745(5) Uani 1 1 d . . .
H1 H 0.4931 0.3815 0.6318 0.112 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19 Si1 C1 110.87(9) . . ?
C19 Si1 C7 109.28(9) . . ?
C1 Si1 C7 109.64(9) . . ?
C19 Si1 C13 108.27(9) . . ?
C1 Si1 C13 109.27(9) . . ?
C7 Si1 C13 109.49(9) . . ?
C6 C1 C2 117.0(2) . . ?
C6 C1 Si1 122.51(16) . . ?
C2 C1 Si1 120.47(16) . . ?
C3 C2 C1 122.2(2) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 120.3(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 120.8(2) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C12 C7 C8 116.90(19) . . ?
C12 C7 Si1 122.26(15) . . ?
C8 C7 Si1 120.84(15) . . ?
C9 C8 C7 121.6(2) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C10 C9 C8 120.1(2) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 119.8(2) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C12 119.9(2) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C7 121.7(2) . . ?
C11 C12 H12 119.2 . . ?
C7 C12 H12 119.2 . . ?
C14 C13 C18 116.0(2) . . ?
C14 C13 Si1 119.92(16) . . ?
C18 C13 Si1 124.05(18) . . ?
C13 C14 C15 121.9(2) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 119.6(2) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 120.8(3) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C13 C18 C17 121.6(3) . . ?
C13 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C20 C19 Si1 126.62(17) . . ?
C20 C19 H19 116.7 . . ?
Si1 C19 H19 116.7 . . ?
C19 C20 C21 127.7(2) . . ?
C19 C20 H20 116.2 . . ?
C21 C20 H20 116.2 . . ?
O1 C21 C20 108.82(18) . . ?
O1 C21 C22 106.8(2) . . ?
C20 C21 C22 108.7(2) . . ?
O1 C21 C23 109.6(2) . . ?
C20 C21 C23 110.5(2) . . ?
C22 C21 C23 112.4(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 C24 110.7(2) . . ?
C21 C23 C26 110.6(3) . . ?
C24 C23 C26 107.9(3) . . ?
C21 C23 C25 107.6(2) . . ?
C24 C23 C25 111.2(3) . . ?
C26 C23 C25 108.8(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 O1 H1 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C19 1.856(2) . ?
Si1 C1 1.871(2) . ?
Si1 C7 1.871(2) . ?
Si1 C13 1.876(2) . ?
C1 C6 1.385(3) . ?
C1 C2 1.396(3) . ?
C2 C3 1.369(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.358(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.389(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.385(3) . ?
C7 C8 1.393(3) . ?
C8 C9 1.379(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.369(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.372(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.385(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.381(3) . ?
C13 C18 1.384(3) . ?
C14 C15 1.386(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.364(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.338(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.389(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.312(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.513(3) . ?
C20 H20 0.9300 . ?
C21 O1 1.440(3) . ?
C21 C22 1.537(4) . ?
C21 C23 1.536(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.539(4) . ?
C23 C26 1.553(4) . ?
C23 C25 1.569(5) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
O1 H1 0.8200 . ?
