#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/49/2224946.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2224946
loop_
_publ_author_name
'Bauer, Jonathan O.'
'Strohmann, Carsten'
_publ_section_title
;
 tert-Butoxytriphenylsilane
;
_journal_coeditor_code           FB2173
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o461
_journal_page_last               o462
_journal_paper_doi               10.1107/S1600536810002722
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C22 H24 O Si'
_chemical_formula_moiety         'C22 H24 O Si'
_chemical_formula_sum            'C22 H24 O Si'
_chemical_formula_weight         332.5
_chemical_name_systematic
;
tert-Butoxytriphenylsilane
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
CrysAlis RED, Oxford Diffraction Ltd.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 111.311(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8054(12)
_cell_length_b                   20.201(7)
_cell_length_c                   10.231(2)
_cell_measurement_reflns_used    6858
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.1126
_cell_measurement_theta_min      2.2170
_cell_volume                     1888.0(8)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur S'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            23180
_diffrn_reflns_theta_full        27.24
_diffrn_reflns_theta_max         27.24
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  0.9746
_exptl_absorpt_correction_T_min  0.9622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         4203
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.894
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0535P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.0997
_reflns_number_gt                2597
_reflns_number_total             4203
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fb2173.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               2224946
_cod_database_fobs_code          2224946
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.27284(19) 0.12279(9) 0.61661(17) 0.0278(4) Uani d . 1 . .
C C2 0.1958(2) 0.08722(10) 0.68339(19) 0.0403(5) Uani d . 1 . .
H H2 0.0935 0.0808 0.637 0.048 Uiso calc R 1 . .
C C3 0.2644(3) 0.06106(11) 0.8152(2) 0.0556(6) Uani d . 1 . .
H H3 0.2098 0.0363 0.8583 0.067 Uiso calc R 1 . .
C C4 0.4122(3) 0.07079(12) 0.8846(2) 0.0615(7) Uani d . 1 . .
H H4 0.4593 0.0535 0.9764 0.074 Uiso calc R 1 . .
C C5 0.4911(3) 0.10533(11) 0.8215(2) 0.0506(6) Uani d . 1 . .
H H5 0.5932 0.1119 0.8692 0.061 Uiso calc R 1 . .
C C6 0.4227(2) 0.13062(9) 0.68881(19) 0.0358(5) Uani d . 1 . .
H H6 0.4789 0.154 0.6454 0.043 Uiso calc R 1 . .
C C7 0.27111(17) 0.23135(8) 0.41104(17) 0.0238(4) Uani d . 1 . .
C C8 0.27112(18) 0.24872(9) 0.27948(18) 0.0285(4) Uani d . 1 . .
H H8 0.223 0.2207 0.2017 0.034 Uiso calc R 1 . .
C C9 0.3389(2) 0.30526(9) 0.25882(19) 0.0331(4) Uani d . 1 . .
H H9 0.3368 0.3162 0.1678 0.04 Uiso calc R 1 . .
C C10 0.40953(19) 0.34582(9) 0.3708(2) 0.0349(4) Uani d . 1 . .
H H10 0.4588 0.3843 0.3576 0.042 Uiso calc R 1 . .
C C11 0.40926(19) 0.33105(9) 0.50166(19) 0.0337(5) Uani d . 1 . .
H H11 0.4562 0.3598 0.5784 0.04 Uiso calc R 1 . .
C C12 0.34073(19) 0.27453(9) 0.52133(18) 0.0292(4) Uani d . 1 . .
H H12 0.3409 0.2647 0.6122 0.035 Uiso calc R 1 . .
C C13 -0.01766(18) 0.17492(9) 0.40683(17) 0.0262(4) Uani d . 1 . .
C C14 -0.1271(2) 0.12846(10) 0.3473(2) 0.0400(5) Uani d . 1 . .
H H14 -0.101 0.0856 0.3261 0.048 Uiso calc R 1 . .
C C15 -0.2717(2) 0.14281(12) 0.3185(2) 0.0533(6) Uani d . 1 . .
H H15 -0.3444 0.1101 0.2776 0.064 Uiso calc R 1 . .
C C16 -0.3119(2) 0.20462(12) 0.3486(2) 0.0504(6) Uani d . 1 . .
H H16 -0.4121 0.2147 0.3288 0.061 Uiso calc R 1 . .
C C17 -0.2070(2) 0.25123(10) 0.4069(2) 0.0425(5) Uani d . 1 . .
H H17 -0.2342 0.294 0.4272 0.051 Uiso calc R 1 . .
C C18 -0.0612(2) 0.23652(9) 0.43663(18) 0.0315(4) Uani d . 1 . .
H H18 0.0108 0.2694 0.4784 0.038 Uiso calc R 1 . .
C C19 0.2491(2) 0.04775(9) 0.29651(19) 0.0333(4) Uani d . 1 . .
C C20 0.2387(2) -0.01047(10) 0.3858(2) 0.0500(6) Uani d . 1 . .
H H20A 0.2889 0.0004 0.4852 0.075 Uiso calc R 1 . .
H H20B 0.285 -0.0493 0.3621 0.075 Uiso calc R 1 . .
H H20C 0.1356 -0.0201 0.3679 0.075 Uiso calc R 1 . .
C C21 0.1796(3) 0.02943(11) 0.1418(2) 0.0527(6) Uani d . 1 . .
H H21A 0.0764 0.018 0.1196 0.079 Uiso calc R 1 . .
H H21B 0.2311 -0.0086 0.1223 0.079 Uiso calc R 1 . .
H H21C 0.1864 0.0671 0.0842 0.079 Uiso calc R 1 . .
C C22 0.4025(2) 0.06981(12) 0.3291(3) 0.0613(7) Uani d . 1 . .
H H22A 0.404 0.1062 0.2664 0.092 Uiso calc R 1 . .
H H22B 0.4607 0.0328 0.3159 0.092 Uiso calc R 1 . .
H H22C 0.4439 0.085 0.4267 0.092 Uiso calc R 1 . .
O O 0.16116(12) 0.10112(6) 0.31536(11) 0.0266(3) Uani d . 1 . .
Si Si 0.17626(5) 0.15575(2) 0.43643(5) 0.02347(13) Uani d . 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C6 . . 117.08(17) ?
C2 C1 Si . . 120.00(14) ?
C6 C1 Si . . 122.90(14) ?
C3 C2 C1 . . 121.4(2) ?
C3 C2 H2 . . 119.3 ?
C1 C2 H2 . . 119.3 ?
C2 C3 C4 . . 119.9(2) ?
C2 C3 H3 . . 120 ?
C4 C3 H3 . . 120 ?
C5 C4 C3 . . 120.0(2) ?
C5 C4 H4 . . 120 ?
C3 C4 H4 . . 120 ?
C4 C5 C6 . . 120.0(2) ?
C4 C5 H5 . . 120 ?
C6 C5 H5 . . 120 ?
C5 C6 C1 . . 121.6(2) ?
C5 C6 H6 . . 119.2 ?
C1 C6 H6 . . 119.2 ?
C8 C7 C12 . . 116.97(16) ?
C8 C7 Si . . 121.30(13) ?
C12 C7 Si . . 121.69(13) ?
C9 C8 C7 . . 121.87(17) ?
C9 C8 H8 . . 119.1 ?
C7 C8 H8 . . 119.1 ?
C10 C9 C8 . . 119.50(17) ?
C10 C9 H9 . . 120.3 ?
C8 C9 H9 . . 120.3 ?
C11 C10 C9 . . 120.31(17) ?
C11 C10 H10 . . 119.8 ?
C9 C10 H10 . . 119.8 ?
C10 C11 C12 . . 119.81(17) ?
C10 C11 H11 . . 120.1 ?
C12 C11 H11 . . 120.1 ?
C11 C12 C7 . . 121.52(17) ?
C11 C12 H12 . . 119.2 ?
C7 C12 H12 . . 119.2 ?
C18 C13 C14 . . 116.93(16) ?
C18 C13 Si . . 122.11(13) ?
C14 C13 Si . . 120.89(14) ?
C15 C14 C13 . . 121.72(19) ?
C15 C14 H14 . . 119.1 ?
C13 C14 H14 . . 119.1 ?
C14 C15 C16 . . 120.1(2) ?
C14 C15 H15 . . 120 ?
C16 C15 H15 . . 120 ?
C17 C16 C15 . . 119.53(19) ?
C17 C16 H16 . . 120.2 ?
C15 C16 H16 . . 120.2 ?
C16 C17 C18 . . 120.27(19) ?
C16 C17 H17 . . 119.9 ?
C18 C17 H17 . . 119.9 ?
C17 C18 C13 . . 121.47(18) ?
C17 C18 H18 . . 119.3 ?
C13 C18 H18 . . 119.3 ?
O C19 C22 . . 110.67(16) ?
O C19 C20 . . 109.03(15) ?
C22 C19 C20 . . 112.45(17) ?
O C19 C21 . . 104.93(14) ?
C22 C19 C21 . . 109.93(17) ?
C20 C19 C21 . . 109.56(17) ?
C19 C20 H20A . . 109.5 ?
C19 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C19 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C19 C21 H21A . . 109.5 ?
C19 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C19 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C19 C22 H22A . . 109.5 ?
C19 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C19 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C19 O Si . . 135.97(11) ?
O Si C13 . . 102.32(7) ?
O Si C7 . . 111.33(7) ?
C13 Si C7 . . 109.98(8) ?
O Si C1 . . 112.61(7) ?
C13 Si C1 . . 111.02(8) ?
C7 Si C1 . . 109.42(8) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.389(2) ?
C1 C6 . 1.393(2) ?
C1 Si . 1.8626(18) ?
C2 C3 . 1.375(3) ?
C2 H2 . 0.95 ?
C3 C4 . 1.376(3) ?
C3 H3 . 0.95 ?
C4 C5 . 1.366(3) ?
C4 H4 . 0.95 ?
C5 C6 . 1.375(3) ?
C5 H5 . 0.95 ?
C6 H6 . 0.95 ?
C7 C8 . 1.391(2) ?
C7 C12 . 1.393(2) ?
C7 Si . 1.8549(18) ?
C8 C9 . 1.376(2) ?
C8 H8 . 0.95 ?
C9 C10 . 1.374(2) ?
C9 H9 . 0.95 ?
C10 C11 . 1.373(3) ?
C10 H10 . 0.95 ?
C11 C12 . 1.376(2) ?
C11 H11 . 0.95 ?
C12 H12 . 0.95 ?
C13 C18 . 1.385(2) ?
C13 C14 . 1.388(3) ?
C13 Si . 1.8544(17) ?
C14 C15 . 1.371(3) ?
C14 H14 . 0.95 ?
C15 C16 . 1.378(3) ?
C15 H15 . 0.95 ?
C16 C17 . 1.362(3) ?
C16 H16 . 0.95 ?
C17 C18 . 1.382(2) ?
C17 H17 . 0.95 ?
C18 H18 . 0.95 ?
C19 O . 1.437(2) ?
C19 C22 . 1.485(3) ?
C19 C20 . 1.516(3) ?
C19 C21 . 1.524(3) ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
O Si . 1.6251(12) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 11542715
