#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/65/2006506.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_2006506
loop_
_publ_author_name
'Nagel, Norbert'
'Ansari, Manssur'
'Bock, Hans'
_publ_section_title
;
 1,2,4,5-Tetrakis(trimethylsilylmethyl)benzene at 150K
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1329
_journal_page_last               1331
_journal_paper_doi               10.1107/S0108270197005179
_journal_volume                  53
_journal_year                    1997
_chemical_formula_analytical     'C22 H46 Si4'
_chemical_formula_sum            'C22 H46 Si4'
_chemical_formula_weight         422.95
_chemical_melting_point          401.5(5)
_chemical_name_systematic
;
1,2,4,5-Tetrakis(trimethylsilylmethyl)benzene
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.2226(13)
_cell_length_b                   17.8756(15)
_cell_length_c                   19.0452(18)
_cell_measurement_reflns_used    96
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      10
_cell_volume                     5522.9(8)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL/PC XP (Sheldrick, 1990b)'
_computing_publication_material  'SHELXL93 CIFTAB'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       'Siemens P4 four-circle diffractometer'
_diffrn_measurement_method       'ω scan'
_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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            1664
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.017
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.089
_refine_ls_goodness_of_fit_obs   1.119
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         1572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_restrained_S_obs      1.119
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_obs          .0356
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0389P)²+7.9743P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0927
_refine_ls_wR_factor_obs         .0862
_reflns_number_observed          1298
_reflns_number_total             1572
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1201.cif
_cod_data_source_block           bock239
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '401-402 K' was changed to '401.5(5)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               2006506
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'
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
Si1 .0265(2) .0212(2) .0239(2) .0010(2) .0001(2) .0015(2)
C1 .0250(10) .0241(10) .0202(9) .0008(8) .000 .000
C2 .0212(6) .0201(7) .0245(7) .0000(5) .0003(6) .0015(5)
C10 .0266(7) .0212(7) .0257(7) -.0006(6) .0016(6) .0029(6)
C11 .0314(9) .0454(10) .0335(9) .0023(7) .0060(7) .0002(8)
C12 .0380(10) .0413(10) .0366(10) -.0036(7) -.0033(8) -.0090(8)
C13 .0454(10) .0304(9) .0487(11) .0041(7) -.0049(9) .0115(8)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Si1 .01246(3) .79043(2) .51812(2) .02389(14) Uani d . 1 . Si
C1 .1250 .6250 .55369(11) .0231(4) Uani d S 1 . C
H1 .1250 .6250 .50381(11) .024(6) Uiso calc SR 1 . H
C2 .12493(9) .69390(7) .58800(7) .0219(3) Uani d . 1 . C
C10 .12071(10) .76484(8) .54522(8) .0245(3) Uani d . 1 . C
H10A .15494(10) .75872(8) .50258(8) .033(3) Uiso calc R 1 . H
H10B .14432(10) .80643(8) .57304(8) .033(3) Uiso calc R 1 . H
C11 -.05838(11) .78298(10) .59470(9) .0368(4) Uani d . 1 . C
H11A -.0538(7) .7330(3) .6154(5) .068(4) Uiso calc R 1 . H
H11B -.11522(14) .7914(8) .5792(2) .068(4) Uiso calc R 1 . H
H11C -.0435(6) .8207(6) .6298(4) .068(4) Uiso calc R 1 . H
C12 -.02428(11) .72535(10) .44835(10) .0387(4) Uani d . 1 . C
H12A -.0231(9) .67391(13) .4661(3) .064(4) Uiso calc R 1 . H
H12B .0117(5) .7294(6) .4072(3) .064(4) Uiso calc R 1 . H
H12C -.0808(3) .7386(5) .4350(5) .064(4) Uiso calc R 1 . H
C13 .01272(12) .88791(10) .48283(10) .0415(4) Uani d . 1 . C
H13A .0535(6) .8919(2) .4451(5) .065(4) Uiso calc R 1 . H
H13B .0268(9) .92296(12) .5205(2) .065(4) Uiso calc R 1 . H
H13C -.0421(3) .9000(3) .4644(7) .065(4) Uiso calc R 1 . H
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'
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
C11 Si1 C12 . . 108.45(9) yes
C11 Si1 C13 . . 110.49(9) yes
C12 Si1 C13 . . 109.06(9) yes
C11 Si1 C10 . . 110.06(7) yes
C12 Si1 C10 . . 109.96(8) yes
C13 Si1 C10 . . 108.82(8) yes
C2 C1 C2 . 14_455 124.1(2) yes
C1 C2 C2 . 11_455 117.95(9) yes
C1 C2 C10 . . 119.30(13) yes
C2 C2 C10 11_455 . 122.69(8) yes
C2 C10 Si1 . . 113.19(10) yes
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
Si1 C11 . 1.862(2) yes
Si1 C12 . 1.864(2) yes
Si1 C13 . 1.868(2) yes
Si1 C10 . 1.887(2) yes
C1 C2 . 1.394(2) yes
C1 C2 14_455 1.394(2) yes
C2 C2 11_455 1.409(3) yes
C2 C10 . 1.509(2) yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C2 C1 C2 C2 14_455 11_455 0.10(14) no
C2 C1 C2 C10 14_455 . -177.06(15) no
C1 C2 C10 Si1 . . 82.40(14) yes
C2 C2 C10 Si1 11_455 . -94.6(2) no
C11 Si1 C10 C2 . . 46.89(13) yes
C12 Si1 C10 C2 . . -72.52(13) yes
C13 Si1 C10 C2 . . 168.09(11) yes
