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#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/98/1519882.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_1519882
loop_
_publ_author_name
'Taylor, P. G.'
'Callear, Samantha K.'
'Hursthouse, Michael B.'
_publ_section_title
;
 C10H22N2O2Si2
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              620
_journal_year                    2008
_chemical_formula_sum            'C10 H22 N2 O2 Si2'
_chemical_formula_weight         258.48
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                83.058(7)
_cell_angle_beta                 64.192(6)
_cell_angle_gamma                88.751(9)
_cell_formula_units_Z            3
_cell_length_a                   10.6069(12)
_cell_length_b                   10.7107(13)
_cell_length_c                   10.7782(15)
_cell_measurement_reflns_used    48165
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1093.6(2)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type
'Bruker-Nonius APEX II CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1521
_diffrn_reflns_av_sigmaI/netI    0.1966
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15672
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.234
_exptl_absorpt_correction_T_max  0.9953
_exptl_absorpt_correction_T_min  0.9680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4889
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.2538
_refine_ls_R_factor_gt           0.1451
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+8.6698P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2243
_refine_ls_wR_factor_ref         0.2719
_reflns_number_gt                2657
_reflns_number_total             4889
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            eCrystal-620.cif
_cod_data_source_block           2008src1017
_cod_depositor_comments
;
Citation :
Taylor, P. G. and Callear, Samantha K. and Hursthouse, Michael B. (2008)
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/620)

More at:
http://ecrystals.chem.soton.ac.uk/620/
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1519882
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.1623(2) 0.3279(2) 0.3377(2) 0.0266(5) Uani 1 1 d . . .
Si2 Si 0.1592(2) 0.7702(2) 0.9444(2) 0.0279(5) Uani 1 1 d . . .
Si3 Si 0.4588(2) 0.8287(2) 0.3186(2) 0.0264(5) Uani 1 1 d . . .
O5 O 0.3528(6) 0.6215(5) 0.5466(5) 0.0318(13) Uani 1 1 d . . .
O22 O -0.1336(6) 0.7024(5) 1.1118(6) 0.0345(14) Uani 1 1 d . . .
O2 O 0.3243(6) 0.5109(5) 0.1001(5) 0.0322(13) Uani 1 1 d . . .
N21 N 0.0708(7) 0.6214(6) 0.9737(6) 0.0234(14) Uani 1 1 d . . .
N1 N 0.2932(7) 0.4407(6) 0.3193(6) 0.0260(15) Uani 1 1 d . . .
C2 C 0.3561(7) 0.5166(7) 0.1962(7) 0.0229(16) Uani 1 1 d . . .
N4 N 0.4287(7) 0.6661(6) 0.3139(6) 0.0270(15) Uani 1 1 d . . .
C6 C 0.3479(8) 0.4520(7) 0.4221(8) 0.0280(18) Uani 1 1 d . . .
H6A H 0.4359 0.4058 0.3959 0.034 Uiso 1 1 calc R . .
H6B H 0.2793 0.4117 0.5141 0.034 Uiso 1 1 calc R . .
C5 C 0.3762(8) 0.5870(7) 0.4338(8) 0.0263(18) Uani 1 1 d . . .
C22 C -0.0676(8) 0.6118(8) 1.0587(8) 0.0277(18) Uani 1 1 d . . .
C26 C 0.1484(8) 0.5112(7) 0.9139(8) 0.0271(18) Uani 1 1 d . . .
H26A H 0.2208 0.4958 0.9483 0.033 Uiso 1 1 calc R . .
H26B H 0.1982 0.5339 0.8120 0.033 Uiso 1 1 calc R . .
C3 C 0.4693(8) 0.6086(8) 0.1826(8) 0.0283(18) Uani 1 1 d . . .
H3A H 0.5580 0.5642 0.1606 0.034 Uiso 1 1 calc R . .
H3B H 0.4854 0.6758 0.1052 0.034 Uiso 1 1 calc R . .
C12 C 0.5871(8) 0.8484(7) 0.3886(8) 0.0299(18) Uani 1 1 d . . .
H12A H 0.5465 0.8142 0.4870 0.045 Uiso 1 1 calc R . .
H12B H 0.6111 0.9381 0.3787 0.045 Uiso 1 1 calc R . .
H12C H 0.6720 0.8035 0.3372 0.045 Uiso 1 1 calc R . .
C28 C 0.3456(9) 0.7451(8) 0.8259(8) 0.035(2) Uani 1 1 d . . .
H28A H 0.3841 0.6820 0.8725 0.052 Uiso 1 1 calc R . .
H28B H 0.3998 0.8245 0.8015 0.052 Uiso 1 1 calc R . .
H28C H 0.3508 0.7154 0.7413 0.052 Uiso 1 1 calc R . .
C8 C 0.1062(8) 0.2373(8) 0.5134(8) 0.034(2) Uani 1 1 d . . .
H8A H 0.1882 0.2006 0.5214 0.050 Uiso 1 1 calc R . .
H8B H 0.0390 0.1699 0.5264 0.050 Uiso 1 1 calc R . .
H8C H 0.0621 0.2938 0.5845 0.050 Uiso 1 1 calc R . .
C27 C 0.1475(9) 0.8154(8) 1.1102(8) 0.038(2) Uani 1 1 d . . .
H27A H 0.0493 0.8280 1.1725 0.057 Uiso 1 1 calc R . .
H27B H 0.2024 0.8937 1.0913 0.057 Uiso 1 1 calc R . .
H27C H 0.1845 0.7484 1.1541 0.057 Uiso 1 1 calc R . .
C11 C 0.2869(9) 0.8951(8) 0.4209(9) 0.040(2) Uani 1 1 d . . .
H11A H 0.2247 0.8855 0.3767 0.061 Uiso 1 1 calc R . .
H11B H 0.2999 0.9847 0.4247 0.061 Uiso 1 1 calc R . .
H11C H 0.2450 0.8504 0.5153 0.061 Uiso 1 1 calc R . .
C29 C 0.0844(10) 0.8922(8) 0.8586(9) 0.039(2) Uani 1 1 d . . .
H29A H 0.1014 0.8704 0.7670 0.058 Uiso 1 1 calc R . .
H29B H 0.1292 0.9744 0.8478 0.058 Uiso 1 1 calc R . .
H29C H -0.0167 0.8959 0.9159 0.058 Uiso 1 1 calc R . .
C7 C 0.2389(9) 0.2196(8) 0.2020(8) 0.035(2) Uani 1 1 d . . .
H7A H 0.2471 0.2622 0.1129 0.052 Uiso 1 1 calc R . .
H7B H 0.1780 0.1440 0.2288 0.052 Uiso 1 1 calc R . .
H7C H 0.3320 0.1956 0.1929 0.052 Uiso 1 1 calc R . .
C10 C 0.5335(11) 0.9028(9) 0.1356(8) 0.048(3) Uani 1 1 d . . .
H10A H 0.6233 0.8655 0.0822 0.072 Uiso 1 1 calc R . .
H10B H 0.5480 0.9935 0.1322 0.072 Uiso 1 1 calc R . .
H10C H 0.4685 0.8887 0.0957 0.072 Uiso 1 1 calc R . .
C9 C 0.0121(8) 0.4147(8) 0.3285(9) 0.038(2) Uani 1 1 d . . .
H9A H -0.0345 0.4583 0.4110 0.058 Uiso 1 1 calc R . .
H9B H -0.0546 0.3551 0.3248 0.058 Uiso 1 1 calc R . .
H9C H 0.0464 0.4763 0.2450 0.058 Uiso 1 1 calc R . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Si1 C9 108.2(4) . .
N1 Si1 C8 106.1(3) . .
C9 Si1 C8 110.0(4) . .
N1 Si1 C7 109.9(3) . .
C9 Si1 C7 112.8(4) . .
C8 Si1 C7 109.7(4) . .
N21 Si2 C27 110.5(3) . .
N21 Si2 C28 105.0(3) . .
C27 Si2 C28 109.6(4) . .
N21 Si2 C29 109.8(3) . .
C27 Si2 C29 111.4(4) . .
C28 Si2 C29 110.2(4) . .
N4 Si3 C12 111.1(3) . .
N4 Si3 C11 107.5(4) . .
C12 Si3 C11 113.1(4) . .
N4 Si3 C10 105.8(4) . .
C12 Si3 C10 108.7(4) . .
C11 Si3 C10 110.3(4) . .
C22 N21 C26 121.1(6) . .
C22 N21 Si2 117.8(5) . .
C26 N21 Si2 121.0(5) . .
C2 N1 C6 116.5(6) . .
C2 N1 Si1 117.9(5) . .
C6 N1 Si1 125.4(5) . .
O2 C2 N1 122.3(7) . .
O2 C2 C3 121.2(6) . .
N1 C2 C3 116.5(6) . .
C5 N4 C3 116.8(6) . .
C5 N4 Si3 119.3(5) . .
C3 N4 Si3 123.7(5) . .
N1 C6 C5 113.2(6) . .
N1 C6 H6A 108.9 . .
C5 C6 H6A 108.9 . .
N1 C6 H6B 108.9 . .
C5 C6 H6B 108.9 . .
H6A C6 H6B 107.8 . .
O5 C5 N4 122.5(7) . .
O5 C5 C6 121.3(7) . .
N4 C5 C6 116.1(6) . .
O22 C22 N21 122.0(7) . .
O22 C22 C26 117.7(7) . 2_567
N21 C22 C26 120.3(7) . 2_567
N21 C26 C22 118.5(6) . 2_567
N21 C26 H26A 107.7 . .
C22 C26 H26A 107.7 2_567 .
N21 C26 H26B 107.7 . .
C22 C26 H26B 107.7 2_567 .
H26A C26 H26B 107.1 . .
N4 C3 C2 111.0(6) . .
N4 C3 H3A 109.4 . .
C2 C3 H3A 109.4 . .
N4 C3 H3B 109.4 . .
C2 C3 H3B 109.4 . .
H3A C3 H3B 108.0 . .
Si3 C12 H12A 109.5 . .
Si3 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
Si3 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
Si2 C28 H28A 109.5 . .
Si2 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
Si2 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
Si1 C8 H8A 109.5 . .
Si1 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
Si1 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
Si2 C27 H27A 109.5 . .
Si2 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
Si2 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
Si3 C11 H11A 109.5 . .
Si3 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
Si3 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
Si2 C29 H29A 109.5 . .
Si2 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
Si2 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
Si1 C7 H7A 109.5 . .
Si1 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
Si1 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
Si3 C10 H10A 109.5 . .
Si3 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
Si3 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
Si1 C9 H9A 109.5 . .
Si1 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
Si1 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 N1 1.790(6) .
Si1 C9 1.860(9) .
Si1 C8 1.865(8) .
Si1 C7 1.866(8) .
Si2 N21 1.790(6) .
Si2 C27 1.859(8) .
Si2 C28 1.863(9) .
Si2 C29 1.870(8) .
Si3 N4 1.787(7) .
Si3 C12 1.847(8) .
Si3 C11 1.852(9) .
Si3 C10 1.854(8) .
O5 C5 1.232(8) .
O22 C22 1.230(9) .
O2 C2 1.229(8) .
N21 C22 1.348(9) .
N21 C26 1.472(10) .
N1 C2 1.363(9) .
N1 C6 1.474(9) .
C2 C3 1.516(10) .
N4 C5 1.352(9) .
N4 C3 1.496(9) .
C6 C5 1.515(11) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C22 C26 1.515(11) 2_567
C26 C22 1.515(11) 2_567
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
