##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
                                             
data_global
_audit_creation_method     'WinGX routine CIF_UPDATE'
_audit_conform_dict_name     cif_core.dic
_audit_conform_dict_version     2.3
_journal_date_recd_electronic     2010-08-14
_journal_date_accepted     2010-08-24
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2010
_journal_volume     66
_journal_issue      9
_journal_page_first     o2442
_journal_page_last     o2442
_journal_paper_category     QO
_journal_coeditor_code     SU2206
_publ_contact_author_name     'Daniel S. Jones'
_publ_contact_author_address
;
Department of Chemistry
The University of North Carolina at Charlotte
9201 University City Blvd.
Charlotte, NC 28223, USA
;
_publ_contact_author_email     'djones@uncc.edu'
_publ_contact_author_fax     (704)6873151
_publ_contact_author_phone     (704)6874438
_publ_section_title
;
Tetrakis(4-tert-butylbenzyl)silane
;
loop_
    _publ_author_name
    _publ_author_address
    'Lauren E. Burnham'
;Department of Chemistry
The University of North Carolina at Charlotte
9201 University City Blvd.
Charlotte, NC 28223, USA
;
    'Rulla M. Kachlan'
;Department of Chemistry
The University of North Carolina at Charlotte
9201 University City Blvd.
Charlotte, NC 28223, USA
;
    'Andy A. Thomas'
;Department of Chemistry
The University of North Carolina at Charlotte
9201 University City Blvd.
Charlotte, NC 28223, USA
;
    'Craig A. Ogle'
;Department of Chemistry
The University of North Carolina at Charlotte
9201 University City Blvd.
Charlotte, NC 28223, USA
;
    'Daniel S. Jones'
;Department of Chemistry
The University of North Carolina at Charlotte
9201 University City Blvd.
Charlotte, NC 28223, USA
;
_publ_section_synopsis     .
data_I
_audit_creation_method     'WinGX routine CIF_UPDATE'
_chemical_name_systematic
;
Tetrakis(4-tert-butylbenzyl)silane
;
_chemical_formula_moiety     'C44 H60 Si1'
_chemical_formula_sum     'C44 H60 Si'
_chemical_formula_iupac     'C44 H60 Si1'
_chemical_formula_weight     617.01
_symmetry_cell_setting     tetragonal
_symmetry_space_group_name_H-M     'P 42/n'
_symmetry_space_group_name_Hall     '-P 4bc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, -y+1/2, z'
    '-y, x+1/2, z+1/2'
    'y+1/2, -x, z+1/2'
    '-x, -y, -z'
    'x-1/2, y-1/2, -z'
    'y, -x-1/2, -z-1/2'
    '-y-1/2, x, -z-1/2'
_cell_length_a     17.394(2)
_cell_length_b     17.394(2)
_cell_length_c     6.3613(6)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     1924.7(4)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     7.81
_cell_measurement_theta_max     35.28
_cell_measurement_temperature     295(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.31
_exptl_crystal_size_mid     0.15
_exptl_crystal_size_min     0.12
_exptl_crystal_density_diffrn     1.065
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     676
_exptl_absorpt_coefficient_mu     0.724
_exptl_absorpt_correction_type     none
_diffrn_ambient_temperature     295(2)
_diffrn_radiation_type     CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_device_type     'Enraf--Nonius CAD-4'
_diffrn_measurement_device     'κ-geometry diffractometer'
_diffrn_measurement_method     'non-profiled omega/2theta scans'
_diffrn_reflns_number     5204
_diffrn_reflns_av_R_equivalents     0.0359
_diffrn_reflns_theta_min     3.59
_diffrn_reflns_theta_max     67.4
_diffrn_reflns_theta_full     67.4
_diffrn_measured_fraction_theta_max     1
_diffrn_measured_fraction_theta_full     1
_diffrn_reflns_limit_h_min     -20
_diffrn_reflns_limit_h_max     20
_diffrn_reflns_limit_k_min     -20
_diffrn_reflns_limit_k_max     15
_diffrn_reflns_limit_l_min     -7
_diffrn_reflns_limit_l_max     0
_diffrn_standards_number     3
_diffrn_standards_interval_count     113
_diffrn_standards_interval_time     57
_diffrn_standards_decay_%     2
loop_
    _diffrn_standard_refln_index_h
    _diffrn_standard_refln_index_k
    _diffrn_standard_refln_index_l
    4 2 -1
    -1 -1 -1
    1 -2 -2
_reflns_number_total     1738
_reflns_number_gt     1056
_reflns_threshold_expression     I>2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_gt     0.0409
_refine_ls_wR_factor_ref     0.1351
_refine_ls_goodness_of_fit_ref     1.015
_refine_ls_restrained_S_all     1.015
_refine_ls_number_reflns     1738
_refine_ls_number_parameters     106
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0761P)²+0.1124P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max     0
_refine_diff_density_max     0.125
_refine_diff_density_min     -0.114
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_extinction_coef     0.0033(6)
_refine_ls_extinction_expression
                                    Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_cell_refinement     'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction     'XCAD4 (Harms & Wocadlo, 1995)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics
;ORTEP-3 for Windows (Farrugia, 1997) and
Mercury (Macrae et al., 2006)
;
_computing_publication_material     'WinGX (Farrugia, 1999)'
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
    Si Si 0.25 0.25 0.25 0.0599(4) Uani d S 1 . .
    C C4 0.50538(12) 0.30509(12) 0.4293(4) 0.0780(7) Uani d . 1 . .
    H H4 0.5263 0.2856 0.5529 0.094 Uiso calc R 1 . .
    C C1 0.33661(10) 0.25820(11) 0.0742(4) 0.0674(7) Uani d . 1 . .
    H H1A 0.3507 0.2069 0.0288 0.081 Uiso calc R 1 . .
    H H1B 0.3217 0.2868 -0.0502 0.081 Uiso calc R 1 . .
    C C5 0.54015(10) 0.36783(10) 0.3360(3) 0.0535(5) Uani d . 1 . .
    C C7 0.44050(11) 0.35854(12) 0.0714(4) 0.0668(6) Uani d . 1 . .
    H H7 0.4193 0.3779 -0.0519 0.08 Uiso calc R 1 . .
    C C8 0.61357(11) 0.40291(11) 0.4257(4) 0.0624(6) Uani d . 1 . .
    C C2 0.40700(10) 0.29575(10) 0.1652(4) 0.0580(5) Uani d . 1 . .
    C C6 0.50509(12) 0.39375(12) 0.1556(4) 0.0674(6) Uani d . 1 . .
    H H6 0.5255 0.4365 0.0876 0.081 Uiso calc R 1 . .
    C C3 0.44105(12) 0.27021(12) 0.3468(4) 0.0837(8) Uani d . 1 . .
    H H3 0.42 0.2281 0.4163 0.1 Uiso calc R 1 . .
    C C9 0.62982(15) 0.48273(14) 0.3328(5) 0.0951(9) Uani d . 1 . .
    H H9A 0.634 0.4789 0.1827 0.143 Uiso calc R 1 . .
    H H9B 0.6771 0.5023 0.3896 0.143 Uiso calc R 1 . .
    H H9C 0.5885 0.517 0.3682 0.143 Uiso calc R 1 . .
    C C10 0.68066(12) 0.35026(15) 0.3687(5) 0.0992(9) Uani d . 1 . .
    H H10A 0.672 0.3001 0.4269 0.149 Uiso calc R 1 . .
    H H10B 0.7275 0.3711 0.4249 0.149 Uiso calc R 1 . .
    H H10C 0.6848 0.3465 0.2186 0.149 Uiso calc R 1 . .
    C C11 0.60896(17) 0.41111(18) 0.6619(5) 0.1047(9) Uani d . 1 . .
    H H11A 0.5674 0.445 0.6977 0.157 Uiso calc R 1 . .
    H H11B 0.6564 0.432 0.714 0.157 Uiso calc R 1 . .
    H H11C 0.6002 0.3616 0.7241 0.157 Uiso calc R 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Si 0.0473(4) 0.0473(4) 0.0852(9) 0 0 0
    C4 0.0612(12) 0.0722(13) 0.101(2) -0.0089(11) -0.0143(12) 0.0413(13)
    C1 0.0543(11) 0.0616(11) 0.0863(18) 0.0010(9) 0.0016(11) 0.0004(11)
    C5 0.0496(10) 0.0501(10) 0.0609(12) 0.0033(8) 0.0116(10) 0.0070(9)
    C7 0.0658(12) 0.0750(13) 0.0596(15) -0.0063(10) 0.0042(10) 0.0141(11)
    C8 0.0584(11) 0.0644(12) 0.0645(15) -0.0057(9) 0.0067(10) 0.0059(10)
    C2 0.0477(10) 0.0504(10) 0.0759(14) 0.0042(8) 0.0086(10) 0.0056(10)
    C6 0.0688(12) 0.0698(13) 0.0638(14) -0.0169(10) 0.0105(12) 0.0169(11)
    C3 0.0617(12) 0.0677(13) 0.122(2) -0.0127(10) -0.0093(14) 0.0472(14)
    C9 0.0946(17) 0.0790(15) 0.112(2) -0.0315(13) -0.0090(16) 0.0155(15)
    C10 0.0538(12) 0.111(2) 0.133(3) 0.0025(13) 0.0030(14) -0.0136(19)
    C11 0.118(2) 0.120(2) 0.0760(19) -0.0328(17) 0.0054(17) -0.0061(17)
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
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
    Si C1 8_656 1.882(2) ?
    Si C1 2 1.882(2) ?
    Si C1 7_566 1.882(2) ?
    Si C1 . 1.882(2) ?
    C4 C3 . 1.377(3) ?
    C4 C5 . 1.382(3) ?
    C4 H4 . 0.93 ?
    C1 C2 . 1.504(3) ?
    C1 H1A . 0.97 ?
    C1 H1B . 0.97 ?
    C5 C6 . 1.375(3) ?
    C5 C8 . 1.526(3) ?
    C7 C2 . 1.374(3) ?
    C7 C6 . 1.387(3) ?
    C7 H7 . 0.93 ?
    C8 C11 . 1.512(3) ?
    C8 C10 . 1.527(3) ?
    C8 C9 . 1.535(3) ?
    C2 C3 . 1.372(3) ?
    C6 H6 . 0.93 ?
    C3 H3 . 0.93 ?
    C9 H9A . 0.96 ?
    C9 H9B . 0.96 ?
    C9 H9C . 0.96 ?
    C10 H10A . 0.96 ?
    C10 H10B . 0.96 ?
    C10 H10C . 0.96 ?
    C11 H11A . 0.96 ?
    C11 H11B . 0.96 ?
    C11 H11C . 0.96 ?
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
    C1 Si C1 8_656 2 110.68(7) ?
    C1 Si C1 8_656 7_566 107.08(14) ?
    C1 Si C1 2 7_566 110.68(7) ?
    C1 Si C1 8_656 . 110.68(7) ?
    C1 Si C1 2 . 107.08(14) ?
    C1 Si C1 7_566 . 110.68(7) ?
    C3 C4 C5 . . 122.7(2) ?
    C3 C4 H4 . . 118.7 ?
    C5 C4 H4 . . 118.7 ?
    C2 C1 Si . . 117.14(16) ?
    C2 C1 H1A . . 108 ?
    Si C1 H1A . . 108 ?
    C2 C1 H1B . . 108 ?
    Si C1 H1B . . 108 ?
    H1A C1 H1B . . 107.3 ?
    C6 C5 C4 . . 115.05(19) ?
    C6 C5 C8 . . 123.50(17) ?
    C4 C5 C8 . . 121.4(2) ?
    C2 C7 C6 . . 121.8(2) ?
    C2 C7 H7 . . 119.1 ?
    C6 C7 H7 . . 119.1 ?
    C11 C8 C5 . . 111.41(19) ?
    C11 C8 C10 . . 109.4(2) ?
    C5 C8 C10 . . 108.13(17) ?
    C11 C8 C9 . . 107.9(2) ?
    C5 C8 C9 . . 111.83(18) ?
    C10 C8 C9 . . 108.09(19) ?
    C3 C2 C7 . . 116.09(19) ?
    C3 C2 C1 . . 122.34(18) ?
    C7 C2 C1 . . 121.6(2) ?
    C5 C6 C7 . . 122.44(19) ?
    C5 C6 H6 . . 118.8 ?
    C7 C6 H6 . . 118.8 ?
    C2 C3 C4 . . 121.94(19) ?
    C2 C3 H3 . . 119 ?
    C4 C3 H3 . . 119 ?
    C8 C9 H9A . . 109.5 ?
    C8 C9 H9B . . 109.5 ?
    H9A C9 H9B . . 109.5 ?
    C8 C9 H9C . . 109.5 ?
    H9A C9 H9C . . 109.5 ?
    H9B C9 H9C . . 109.5 ?
    C8 C10 H10A . . 109.5 ?
    C8 C10 H10B . . 109.5 ?
    H10A C10 H10B . . 109.5 ?
    C8 C10 H10C . . 109.5 ?
    H10A C10 H10C . . 109.5 ?
    H10B C10 H10C . . 109.5 ?
    C8 C11 H11A . . 109.5 ?
    C8 C11 H11B . . 109.5 ?
    H11A C11 H11B . . 109.5 ?
    C8 C11 H11C . . 109.5 ?
    H11A C11 H11C . . 109.5 ?
    H11B C11 H11C . . 109.5 ?
