#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007141.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_2007141
loop_
_publ_author_name
'Garcia, J. G.'
'Asfaw, B.'
'Rodriguez, A.'
'Fronczek, F. R.'
_publ_section_title
;
 4-Nitro-1-(trimethylsilylethynyl)benzene
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              489
_journal_page_last               491
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C11 H13 N O2 Si'
_chemical_formula_weight         219.32
_chemical_name_systematic        ' ?'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3139(9)
_cell_length_b                   7.3105(5)
_cell_length_c                   16.7350(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      28
_cell_measurement_theta_min      9
_cell_volume                     1261.82(16)
_computing_cell_refinement       'CAD-4 Operations Manual'
_computing_data_collection
'CAD-4 Operations Manual (Enraf-Nonius, 1977)'
_computing_data_reduction        'PROCESS in MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'CIF IN in MolEN'
_computing_structure_refinement  'LSFM in MolEN'
_computing_structure_solution    'MULTAN80 (Main et al., 1980)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2606
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        1.6
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.50
_exptl_absorpt_correction_T_max  0.823
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_type   \y_scans_(North,_Phillips_&_Mathews,_1968)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.16
_refine_ls_extinction_coef       4.6E-6(3)
_refine_ls_extinction_method     isotropic_(Zachariasen,_1963)
_refine_ls_goodness_of_fit_obs   2.17
_refine_ls_hydrogen_treatment
'H atoms calculated, with U = 1.3U of the bonded atom'
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1027
_refine_ls_R_factor_obs          0.046
_refine_ls_shift/esd_max         0.07
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0004Fo^4^]'
_refine_ls_wR_factor_obs         0.051
_reflns_number_observed          1027
_reflns_number_total             1405
_reflns_observed_criterion       I>\s(I)
_[local]_cod_data_source_file    bk1347.cif
_[local]_cod_data_source_block   Gabriel89
_[local]_cod_chemical_formula_sum_orig 'C11 H13 N1 O2 Si1'
_cod_original_cell_volume        1261.8(3)
_cod_database_code               2007141
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
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 0.0728(5) 0.0991(7) 0.0663(4) 0.0000 0.0148(4) 0.0000
O1 0.0680(10) 0.209(3) 0.186(3) 0.0000 0.028(2) 0.0000
O2 0.123(2) 0.369(5) 0.101(2) 0.0000 0.050(2) 0.0000
N 0.079(2) 0.133(3) 0.107(2) 0.0000 0.026(2) 0.0000
C1 0.074(2) 0.100(3) 0.072(2) 0.0000 0.006(2) 0.0000
C2 0.071(2) 0.098(3) 0.068(2) 0.0000 0.008(2) 0.0000
C3 0.0600(10) 0.075(2) 0.0620(10) 0.0000 0.0050(10) 0.0000
C4 0.077(2) 0.115(3) 0.059(2) 0.0000 -0.006(2) 0.0000
C5 0.056(2) 0.111(3) 0.090(2) 0.0000 -0.008(2) 0.0000
C6 0.060(2) 0.084(2) 0.072(2) 0.0000 0.0080(10) 0.0000
C7 0.071(2) 0.111(3) 0.0570(10) 0.0000 0.0040(10) 0.0000
C8 0.060(2) 0.099(2) 0.066(2) 0.0000 -0.0040(10) 0.0000
C9 0.129(3) 0.201(5) 0.070(2) 0.0000 0.008(2) 0.0000
C10 0.093(2) 0.130(3) 0.143(2) 0.012(2) 0.025(2) 0.019(2)
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 0.47230(8) 0.2500 -0.14033(5) 0.0794(3) Uani ?
O1 -0.3165(2) 0.2500 0.1330(2) 0.1550(10) Uani ?
O2 -0.1936(3) 0.2500 0.2321(2) 0.198(2) Uani ?
N -0.2104(2) 0.2500 0.1627(2) 0.1060(10) Uani ?
C1 0.3218(3) 0.2500 -0.0814(2) 0.0820(10) Uani ?
C2 0.2260(3) 0.2500 -0.0407(2) 0.0790(10) Uani ?
C3 0.1143(2) 0.2500 0.01030(10) 0.0656(8) Uani ?
C4 -0.0108(3) 0.2500 -0.0206(2) 0.0840(10) Uani ?
C5 -0.1167(3) 0.2500 0.0286(2) 0.0860(10) Uani ?
C6 -0.0966(3) 0.2500 0.1094(2) 0.0718(9) Uani ?
C7 0.0235(3) 0.2500 0.1419(2) 0.0790(10) Uani ?
C8 0.1292(3) 0.2500 0.0926(2) 0.0750(10) Uani ?
C9 0.4288(4) 0.2500 -0.2464(2) 0.133(2) Uani ?
C10 0.5687(2) 0.0470(4) -0.1145(2) 0.1220(10) Uani ?
H4 -0.0230 0.2500 -0.0768 0.1087 Uiso calc
H5 -0.2020 0.2500 0.0072 0.1113 Uiso calc
H7 0.0343 0.2500 0.1983 0.1033 Uiso calc
H8 0.2138 0.2500 0.1150 0.0976 Uiso calc
H9a 0.5055 0.2500 -0.2778 0.1735 Uiso calc
H9b 0.3792 0.1439 -0.2582 0.1735 Uiso calc
H10a 0.6465 0.0467 -0.1449 0.1589 Uiso calc
H10b 0.5892 0.0496 -0.0592 0.1589 Uiso calc
H10c 0.5202 -0.0602 -0.1261 0.1589 Uiso calc
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Si C9 . 108.2(2) ?
C1 Si C10 . 109.3(2) ?
C9 Si C10 . 111.1(2) ?
C10 Si C10 5 107.7(2) ?
O1 N O2 . 122.9(3) yes
O1 N C6 . 118.4(3) ?
O2 N C6 . 118.7(3) ?
Si C1 C2 . 177.9(3) yes
C1 C2 C3 . 178.0(3) ?
C2 C3 C4 . 121.7(2) ?
C2 C3 C8 . 120.2(2) ?
C4 C3 C8 . 118.1(2) ?
C3 C4 C5 . 121.2(3) ?
C4 C5 C6 . 118.3(3) ?
N C6 C5 . 118.5(2) ?
N C6 C7 . 119.0(3) ?
C5 C6 C7 . 122.4(3) ?
C6 C7 C8 . 119.1(3) ?
C3 C8 C7 . 120.8(3) ?
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) ?