#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007141.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_2007141
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_journal_page_first  489
_journal_page_last  491
_publ_section_title
;
4-Nitro-1-(trimethylsilylethynyl)benzene
;
loop_
_publ_author_name
  'Garcia, J. Gabriel'
  'Asfaw, Bruktawit'
  'Rodriguez, Augusto'
  'Fronczek, Frank R.'
_chemical_formula_sum            'C11 H13 N O2 Si'
_[local]_cod_chemical_formula_sum_orig 'C11 H13 N1 O2 Si1'
_chemical_formula_weight  219.32
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_h-m  'P n m a'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
  '1/2+x,y,1/2-z'
  '-1/2-x,-y,-1/2+z'
  'x,1/2-y,z'
  '-x,-1/2+y,-z'
  '1/2-x,1/2+y,1/2+z'
  '-1/2+x,-1/2-y,-1/2-z'
_cell_length_a  10.3139(9)
_cell_length_b  7.3105(5)
_cell_length_c  16.7350(10)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  1261.8(3)
_cell_formula_units_z  4
_cell_measurement_temperature  298
_exptl_crystal_density_diffrn  1.154
_refine_ls_R_factor_obs  .046
_refine_ls_wR_factor_obs  .051
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
  Si  .47230(8)  .2500  -.14033(5)  .0794(3) Uani ?
  O1  -.3165(2)  .2500  .1330(2)  .1550(10)
  Uani ?
  O2  -.1936(3)  .2500  .2321(2)  .198(2) Uani ?
  N  -.2104(2)  .2500  .1627(2)  .1060(10)
  Uani ?
  C1  .3218(3)  .2500  -.0814(2)  .0820(10)
  Uani ?
  C2  .2260(3)  .2500  -.0407(2)  .0790(10)
  Uani ?
  C3  .1143(2)  .2500  .01030(10)
  .0656(8) Uani ?
  C4  -.0108(3)  .2500  -.0206(2)  .0840(10)
  Uani ?
  C5  -.1167(3)  .2500  .0286(2)  .0860(10)
  Uani ?
  C6  -.0966(3)  .2500  .1094(2)  .0718(9) Uani ?
  C7  .0235(3)  .2500  .1419(2)  .0790(10)
  Uani ?
  C8  .1292(3)  .2500  .0926(2)  .0750(10)
  Uani ?
  C9  .4288(4)  .2500  -.2464(2)  .133(2) Uani ?
  C10  .5687(2)  .0470(4)  -.1145(2)  .1220(10)
  Uani ?
  H4  -.0230  .2500  -.0768  .1087 Uiso calc
  H5  -.2020  .2500  .0072  .1113 Uiso calc
  H7  .0343  .2500  .1983  .1033 Uiso calc
  H8  .2138  .2500  .1150  .0976 Uiso calc
  H9a  .5055  .2500  -.2778  .1735 Uiso calc
  H9b  .3792  .1439  -.2582  .1735 Uiso calc
  H10a  .6465  .0467  -.1449  .1589 Uiso calc
  H10b  .5892  .0496  -.0592  .1589 Uiso calc
  H10c  .5202  -.0602  -.1261  .1589 Uiso calc
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  .0728(5)  .0991(7)  .0663(4)  .0000  .0148(4)  .0000
  O1  .0680(10)
  .209(3)  .186(3)  .0000  .028(2)  .0000
  O2  .123(2)  .369(5)  .101(2)  .0000  .050(2)  .0000
  N  .079(2)  .133(3)  .107(2)  .0000  .026(2)  .0000
  C1  .074(2)  .100(3)  .072(2)  .0000  .006(2)  .0000
  C2  .071(2)  .098(3)  .068(2)  .0000  .008(2)  .0000
  C3  .0600(10)
  .075(2)  .0620(10)
  .0000  .0050(10)
  .0000
  C4  .077(2)  .115(3)  .059(2)  .0000  -.006(2)  .0000
  C5  .056(2)  .111(3)  .090(2)  .0000  -.008(2)  .0000
  C6  .060(2)  .084(2)  .072(2)  .0000  .0080(10)
  .0000
  C7  .071(2)  .111(3)  .0570(10)
  .0000  .0040(10)
  .0000
  C8  .060(2)  .099(2)  .066(2)  .0000  -.0040(10)
  .0000
  C9  .129(3)  .201(5)  .070(2)  .0000  .008(2)  .0000
  C10  .093(2)  .130(3)  .143(2)  .012(2)  .025(2)  .019(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  Si C1 1.839(3) ?
  Si C9 1.831(4) ?
  Si C10 1.838(3) ?
  O1 N 1.201(4) yes
  O2 N 1.175(4) yes
  N C6 1.474(4) ?
  C1 C2 1.199(4) yes
  C2 C3 1.434(4) ?
  C3 C4 1.390(4) ?
  C3 C8 1.386(4) ?
  C4 C5 1.368(4) ?
  C5 C6 1.367(4) ?
  C6 C7 1.354(4) ?
  C7 C8 1.367(4) ?
_cod_database_code 2007141