#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006355.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_2006355
loop_
_publ_author_name
'Bartkowska, B.'
'Kr\"uger, C.'
_publ_contact_author
;
Prof Carl Kruger
Max-Planck-Institut fur Kohlenforschung
Kaiser-Wilhelm-Platz 1
D-45470 Mulheim an der Ruhr
Germany
;
_publ_section_title
;
 Tetravinylsilane
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1066
_journal_page_last               1068
_journal_volume                  53
_journal_year                    1997
_chemical_formula_structural     'C8 H12 Si'
_chemical_formula_sum            'C8 H12 Si'
_chemical_formula_weight         136.27
_chemical_name_common            Tetravinylsilane
_chemical_name_systematic
;
 Tetraethenylsilane
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.9952(13)
_cell_length_b                   20.460(2)
_cell_length_c                   9.864(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    98
_cell_measurement_theta_max      24.2
_cell_measurement_theta_min      9.5
_cell_volume                     1815.4(5)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'DATAP (Coppens, Leiserowitz & Rabinovich, 1965)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0699
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2103
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        10
_diffrn_standards_interval_time  30
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.997
_exptl_crystal_density_meas      none
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.342
_refine_ls_extinction_coef       ?1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.027
_refine_ls_goodness_of_fit_obs   1.079
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         2103
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_restrained_S_obs      1.079
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_obs          0.0399
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(Fo^2^)+(0.1P)^2^] where P = (Fo^2^+2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.1268
_refine_ls_wR_factor_obs         0.1222
_reflns_number_observed          1787
_reflns_number_total             2103
_reflns_observed_criterion       >2sigma(I)
_[local]_cod_data_source_file    av1004.cif
_[local]_cod_data_source_block   2406
_cod_original_cell_volume        1815.3(5)
_cod_database_code               2006355
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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
C1 0.0391(7) 0.0263(6) 0.0346(6) -0.0037(5) -0.0036(5) 0.0009(5)
C2 0.0567(9) 0.0331(7) 0.0372(7) -0.0080(6) -0.0047(6) 0.0081(6)
C3 0.0310(6) 0.0351(7) 0.0302(6) 0.0031(5) 0.0018(5) 0.0065(5)
C4 0.0281(7) 0.0567(9) 0.0407(8) 0.0046(6) -0.0041(5) 0.0030(6)
C5 0.0348(7) 0.0341(7) 0.0319(6) -0.0069(5) -0.0017(5) -0.0012(5)
C6 0.0555(10) 0.0346(7) 0.0438(8) -0.0088(6) 0.0059(6) -0.0077(6)
C7 0.0266(6) 0.0383(7) 0.0333(6) 0.0022(5) 0.0017(4) -0.0040(5)
C8 0.0284(7) 0.0474(8) 0.0409(7) -0.0024(6) 0.0029(5) -0.0021(6)
Si 0.0226(3) 0.0250(2) 0.0255(2) -0.00112(10) -0.00075(10) 0.00120(10)
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_occupancy
_atom_site_type_symbol
C1 0.0851(2) 0.71623(6) 0.38072(12) 0.0334(3) Uani d 1 C
C2 0.1195(2) 0.72815(7) 0.25321(14) 0.0423(4) Uani d 1 C
C3 0.18292(14) 0.59506(6) 0.53142(13) 0.0321(3) Uani d 1 C
C4 0.3163(2) 0.62131(9) 0.54367(15) 0.0418(4) Uani d 1 C
C5 -0.04221(15) 0.58508(6) 0.29817(13) 0.0336(3) Uani d 1 C
C6 0.0251(2) 0.53302(7) 0.2494(2) 0.0446(4) Uani d 1 C
C7 -0.13010(15) 0.64391(7) 0.56888(13) 0.0327(3) Uani d 1 C
C8 -0.2542(2) 0.60975(8) 0.5686(2) 0.0389(3) Uani d 1 C
Si 0.02355(4) 0.63491(2) 0.44370(3) 0.0244(2) Uani d 1 Si
H1 0.099(2) 0.7509(9) 0.4461(17) 0.046(5) Uiso d 1 H
H2A 0.102(2) 0.6959(9) 0.1842(18) 0.048(4) Uiso d 1 H
H2B 0.161(2) 0.7685(9) 0.2189(19) 0.054(5) Uiso d 1 H
H3 0.167(2) 0.5545(10) 0.5708(17) 0.053(5) Uiso d 1 H
H4A 0.394(3) 0.6019(9) 0.5872(18) 0.059(5) Uiso d 1 H
H4B 0.341(2) 0.6640(9) 0.506(2) 0.050(5) Uiso d 1 H
H5 -0.126(3) 0.6011(9) 0.2566(19) 0.067(6) Uiso d 1 H
H6A 0.1076(19) 0.5170(8) 0.2919(18) 0.046(4) Uiso d 1 H
H6B -0.015(3) 0.5066(12) 0.168(2) 0.084(7) Uiso d 1 H
H7 -0.115(2) 0.6728(8) 0.648(2) 0.066(6) Uiso d 1 H
H8A -0.267(2) 0.5782(7) 0.4993(19) 0.047(4) Uiso d 1 H
H8B -0.326(2) 0.6117(10) 0.643(2) 0.061(5) Uiso d 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
_geom_angle_publ_flag
C2 C1 Si 123.64(10) y
C4 C3 Si 124.33(11) y
C6 C5 Si 125.46(12) y
C8 C7 Si 125.12(11) y
C1 Si C3 108.50(6) y
C1 Si C7 110.73(6) y
C3 Si C7 107.85(6) y
C1 Si C5 109.13(6) y
C3 Si C5 111.34(6) y
C7 Si C5 109.29(6) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 1.318(2) y
C1 Si 1.8604(12) y
C3 C4 1.320(2) y
C3 Si 1.8624(13) y
C5 C6 1.316(2) y
C5 Si 1.8574(13) y
C7 C8 1.317(2) y
C7 Si 1.8624(13) y