#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006118.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_2006118
loop_
_publ_author_name
'Stradiotto, M.'
'Crowe, G.'
'Ruffolo, R.'
'Brook, M. A.'
_publ_section_title
;
 1-Styrylsilatrane
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              637
_journal_page_last               639
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C14 H19 N O3 Si'
_chemical_formula_weight         277.39
_chemical_name_common            1-Styrylsilatrane
_chemical_name_systematic
;
E-1-(2-phenylethenyl)-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane
;
_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'
_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                   10.839(2)
_cell_length_b                   13.519(3)
_cell_length_c                   18.939(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.82
_cell_measurement_theta_min      7.58
_cell_volume                     2775.2(10)
_computing_cell_refinement       P3
_computing_data_collection       'P3 (Siemens, 1990)'
_computing_data_reduction        'XDISK (Siemens, 1989)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_sigmaI/netI    0.2033
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3366
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_meas      1.337
_exptl_crystal_density_method    floatation
_exptl_crystal_description       'Irregular fragment'
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.761
_refine_ls_goodness_of_fit_obs   1.089
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.766
_refine_ls_restrained_S_obs      1.089
_refine_ls_R_factor_all          0.2333
_refine_ls_R_factor_obs          0.0554
_refine_ls_shift/esd_max         -0.019
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'w = 1/[\s^2^(Fo^2^)+(0.0346(Fo^2^+2Fc^2^)/3)^2^]'
_refine_ls_wR_factor_all         0.1305
_refine_ls_wR_factor_obs         0.0879
_reflns_number_observed          725
_reflns_number_total             2636
_reflns_observed_criterion       >2sigma(I)
_[local]_cod_data_source_file    fr1023.cif
_[local]_cod_data_source_block   st
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2006118
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
Si1 0.0610(10) 0.0468(8) 0.0565(9) 0.0033(9) -0.0047(11) -0.0044(10)
O2 0.060(2) 0.044(2) 0.107(3) -0.006(2) 0.004(3) 0.001(2)
C3 0.062(4) 0.076(4) 0.130(6) -0.009(4) -0.004(5) -0.014(4)
C4 0.064(5) 0.073(4) 0.153(11) 0.004(5) -0.032(7) -0.011(7)
C4A 0.064(5) 0.073(4) 0.153(11) 0.004(5) -0.032(7) -0.011(7)
N5 0.060(3) 0.053(3) 0.052(3) 0.002(2) -0.006(3) -0.004(3)
C6 0.125(8) 0.071(6) 0.064(6) 0.041(6) 0.011(5) 0.012(5)
C6A 0.125(8) 0.071(6) 0.064(6) 0.041(6) 0.011(5) 0.012(5)
C7 0.112(6) 0.086(5) 0.066(4) 0.018(4) 0.012(4) 0.021(4)
O8 0.081(3) 0.067(3) 0.054(2) 0.019(2) 0.004(2) 0.010(2)
O9 0.078(3) 0.060(2) 0.060(2) 0.017(2) -0.017(2) -0.019(2)
C10 0.092(5) 0.066(4) 0.081(4) 0.020(4) -0.005(4) -0.022(3)
C11 0.099(8) 0.082(7) 0.060(6) 0.035(6) -0.016(6) -0.022(5)
C11A 0.099(8) 0.082(7) 0.060(6) 0.035(6) -0.016(6) -0.022(5)
C12 0.064(4) 0.044(3) 0.059(3) -0.005(3) -0.005(4) -0.005(3)
C13 0.075(4) 0.049(3) 0.054(4) 0.009(4) -0.004(4) 0.002(3)
C14 0.056(4) 0.048(3) 0.054(3) 0.001(3) 0.003(4) -0.004(3)
C15 0.068(4) 0.056(4) 0.059(4) 0.006(4) 0.001(4) 0.002(3)
C16 0.056(4) 0.087(4) 0.068(4) -0.003(4) 0.001(4) -0.022(4)
C17 0.072(5) 0.074(4) 0.091(5) 0.019(4) -0.030(4) -0.018(4)
C18 0.085(5) 0.067(4) 0.074(5) 0.009(4) -0.009(4) 0.015(4)
C19 0.069(4) 0.057(3) 0.058(4) 0.008(4) 0.003(4) -0.006(3)
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 0.15713(14) 0.79420(10) 0.10774(8) 0.0548(4) Uani d . 1 . Si
O2 0.2678(3) 0.8772(2) 0.1012(2) 0.0705(12) Uani d . 1 . O
C3 0.3925(5) 0.8529(4) 0.0924(3) 0.089(2) Uani d . 1 . C
H3C 0.4379(5) 0.8646(4) 0.1358(3) 0.107 Uiso calc PR 0.149(12) 2 H
H3D 0.4290(5) 0.8924(4) 0.0551(3) 0.107 Uiso calc PR 0.149(12) 2 H
H3A 0.4436(5) 0.9033(4) 0.1128(3) 0.107 Uiso d PR 0.851(12) 1 H
H3B 0.4114(5) 0.8475(4) 0.0430(3) 0.107 Uiso d PR 0.851(12) 1 H
C4 0.4190(8) 0.7526(6) 0.1200(6) 0.097(4) Uani d P 0.851(12) 1 C
H4A 0.4938(8) 0.7213(6) 0.1046(6) 0.116 Uiso d PR 0.851(12) 1 H
H4B 0.4217(8) 0.7609(6) 0.1703(6) 0.116 Uiso d PR 0.851(12) 1 H
C4A 0.395(5) 0.745(4) 0.073(4) 0.097(4) Uani d P 0.149(12) 2 C
H4AA 0.430(5) 0.725(4) 0.029(4) 0.116 Uiso d PR 0.149(12) 2 H
H4AB 0.456(5) 0.732(4) 0.109(4) 0.116 Uiso d PR 0.149(12) 2 H
N5 0.3072(4) 0.6928(3) 0.1076(2) 0.0548(11) Uani d . 1 . N
C6 0.2845(9) 0.6228(7) 0.1636(4) 0.087(3) Uani d P 0.851(12) 1 C
H6A 0.3559(9) 0.5891(7) 0.1815(4) 0.104 Uiso d PR 0.851(12) 1 H
H6B 0.2300(9) 0.5752(7) 0.1426(4) 0.104 Uiso d PR 0.851(12) 1 H
C6A 0.331(6) 0.685(4) 0.187(2) 0.087(3) Uani d P 0.149(12) 2 C
H6AA 0.406(6) 0.704(4) 0.210(2) 0.104 Uiso d PR 0.149(12) 2 H
H6AB 0.331(6) 0.615(4) 0.179(2) 0.104 Uiso d PR 0.149(12) 2 H
C7 0.2036(6) 0.6727(4) 0.2166(3) 0.088(2) Uani d . 1 . C
H7C 0.1728(6) 0.6068(4) 0.2064(3) 0.106 Uiso calc PR 0.149(12) 2 H
H7D 0.2050(6) 0.6815(4) 0.2674(3) 0.106 Uiso calc PR 0.149(12) 2 H
H7A 0.1556(6) 0.6284(4) 0.2452(3) 0.106 Uiso d PR 0.851(12) 1 H
H7B 0.2628(6) 0.7053(4) 0.2462(3) 0.106 Uiso d PR 0.851(12) 1 H
O8 0.1272(3) 0.7439(2) 0.1854(2) 0.0674(12) Uani d . 1 . O
O9 0.1167(3) 0.7338(2) 0.0352(2) 0.0658(11) Uani d . 1 . O
C10 0.1785(5) 0.6491(4) 0.0110(3) 0.080(2) Uani d . 1 . C
H10C 0.2236(5) 0.6649(4) -0.0318(3) 0.096 Uiso calc PR 0.149(12) 2 H
H10D 0.1186(5) 0.5981(4) -0.0003(3) 0.096 Uiso calc PR 0.149(12) 2 H
H10A 0.1709(5) 0.6442(4) -0.0394(3) 0.096 Uiso d PR 0.851(12) 1 H
H10B 0.1418(5) 0.5914(4) 0.0318(3) 0.096 Uiso d PR 0.851(12) 1 H
C11 0.3069(9) 0.6461(7) 0.0373(4) 0.081(3) Uani d P 0.851(12) 1 C
H11A 0.3469(9) 0.5829(7) 0.0359(4) 0.097 Uiso d PR 0.851(12) 1 H
H11B 0.3509(9) 0.6920(7) 0.0080(4) 0.097 Uiso d PR 0.851(12) 1 H
C11A 0.266(5) 0.611(4) 0.066(3) 0.081(3) Uani d P 0.149(12) 2 C
H11C 0.255(5) 0.547(4) 0.086(3) 0.097 Uiso d PR 0.149(12) 2 H
H11D 0.336(5) 0.609(4) 0.035(3) 0.097 Uiso d PR 0.149(12) 2 H
C12 0.0262(4) 0.8828(3) 0.1058(3) 0.0554(14) Uani d . 1 . C
H12A 0.0265(4) 0.9298(3) 0.0679(3) 0.066 Uiso d R 1 . H
C13 -0.0674(5) 0.8907(3) 0.1494(3) 0.059(2) Uani d . 1 . C
H13A -0.0654(5) 0.8456(3) 0.1886(3) 0.071 Uiso d R 1 . H
C14 -0.1725(5) 0.9584(4) 0.1461(3) 0.0525(14) Uani d . 1 . C
C15 -0.2744(5) 0.9416(4) 0.1884(3) 0.061(2) Uani d . 1 . C
H15A -0.2744(5) 0.8863(4) 0.2202(3) 0.073 Uiso d R 1 . H
C16 -0.3758(5) 1.0027(4) 0.1847(3) 0.070(2) Uani d . 1 . C
H16A -0.4441(5) 0.9902(4) 0.2157(3) 0.084 Uiso d R 1 . H
C17 -0.3789(6) 1.0817(5) 0.1391(3) 0.079(2) Uani d . 1 . C
H17A -0.4503(6) 1.1235(5) 0.1358(3) 0.095 Uiso d R 1 . H
C18 -0.2761(6) 1.0990(4) 0.0986(3) 0.076(2) Uani d . 1 . C
H18A -0.2752(6) 1.1550(4) 0.0674(3) 0.091 Uiso d R 1 . H
C19 -0.1758(5) 1.0387(4) 0.1011(3) 0.0612(15) Uani d . 1 . C
H19A -0.1059(5) 1.0521(4) 0.0715(3) 0.073 Uiso d 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 0.0015 0.0009 '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'
N N 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0522 0.0431 '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
O2 Si1 O8 119.4(2) y
O2 Si1 O9 117.7(2) y
O8 Si1 O9 118.9(2) y
O2 Si1 C12 96.6(2) y
O8 Si1 C12 97.6(2) y
O9 Si1 C12 95.7(2) y
O2 Si1 N5 83.2(2) y
O8 Si1 N5 83.4(2) y
O9 Si1 N5 83.3(2) y
C12 Si1 N5 178.8(3) y
C3 O2 Si1 123.5(3) ?
O2 C3 C4 111.1(6) ?
O2 C3 C4A 106.(2) ?
N5 C4 C3 106.6(6) ?
N5 C4A C3 112.(5) ?
C4A N5 C11A 111.(3) ?
C6 N5 C11 112.5(5) ?
C6 N5 C4 112.5(6) ?
C11 N5 C4 112.4(6) ?
C4A N5 C6A 113.(3) ?
C11A N5 C6A 123.(3) ?
C4A N5 Si1 102.(2) ?
C11A N5 Si1 105.(2) ?
C6 N5 Si1 106.9(4) ?
C11 N5 Si1 106.0(4) ?
C4 N5 Si1 106.0(4) ?
C6A N5 Si1 99.9(18) ?
N5 C6 C7 107.4(6) ?
C7 C6A N5 103.(4) ?
O8 C7 C6 111.9(5) ?
O8 C7 C6A 108.1(16) ?
C7 O8 Si1 122.9(3) ?
C10 O9 Si1 123.2(3) ?
O9 C10 C11 111.1(5) ?
O9 C10 C11A 111.(2) ?
N5 C11 C10 107.2(6) ?
N5 C11A C10 109.(4) ?
C13 C12 Si1 129.1(4) ?
C12 C13 C14 128.7(5) ?
C19 C14 C15 117.8(5) ?
C19 C14 C13 122.6(5) ?
C15 C14 C13 119.6(5) ?
C16 C15 C14 120.7(5) ?
C17 C16 C15 121.2(6) ?
C18 C17 C16 117.6(6) ?
C19 C18 C17 121.9(6) ?
C18 C19 C14 120.9(6) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Si1 O2 1.647(3) y
Si1 O8 1.652(3) y
Si1 O9 1.657(3) y
Si1 C12 1.857(5) y
Si1 N5 2.127(4) y
O2 C3 1.401(5) ?
C3 C4 1.481(9) ?
C3 C4A 1.50(5) ?
C4 N5 1.475(9) ?
C4A N5 1.35(7) ?
N5 C11A 1.43(5) ?
N5 C6 1.442(7) ?
N5 C11 1.473(8) ?
N5 C6A 1.53(4) ?
C6 C7 1.493(9) ?
C6A C7 1.50(6) ?
C7 O8 1.401(5) ?
O9 C10 1.404(5) ?
C10 C11 1.479(10) ?
C10 C11A 1.50(6) ?
C12 C13 1.312(6) y
C13 C14 1.463(6) ?
C14 C19 1.381(6) ?
C14 C15 1.383(6) ?
C15 C16 1.376(6) ?
C16 C17 1.374(6) ?
C17 C18 1.373(7) ?
C18 C19 1.360(6) ?