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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/1/51/99/1519918.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_1519918
loop_
_publ_author_name
'Taylor, P. G.'
'Callear, Samantha K.'
_publ_section_title
;
 C8H10Cl3SiNO
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              607
_journal_year                    2008
_chemical_formula_sum            'C8 H10 Cl3 N O Si'
_chemical_formula_weight         270.61
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 105.322(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7123(4)
_cell_length_b                   14.4807(9)
_cell_length_c                   9.3751(5)
_cell_measurement_reflns_used    10863
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1140.72(11)
_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_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker-Nonius Roper CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13195
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.61
_exptl_absorpt_coefficient_mu    0.875
_exptl_absorpt_correction_T_max  0.9254
_exptl_absorpt_correction_T_min  0.7436
_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    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0526P)²+0.5507P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1129
_reflns_number_gt                1932
_reflns_number_total             2613
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            eCrystal-607.cif
_cod_data_source_block           2008src0908
_cod_depositor_comments
;
Citation :
Taylor, P. G. and Callear, Samantha K. (2008) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/607)

More at:
http://ecrystals.chem.soton.ac.uk/607/
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               1519918
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
C2 C 0.3283(3) 0.06650(18) 0.5602(3) 0.0186(5) Uani 1 1 d . . .
C3 C 0.3489(3) 0.07551(19) 0.4177(3) 0.0207(6) Uani 1 1 d . . .
H3 H 0.2795 0.0446 0.3365 0.025 Uiso 1 1 calc R . .
C4 C 0.4699(3) 0.1294(2) 0.3969(3) 0.0239(6) Uani 1 1 d . . .
H4 H 0.4846 0.1352 0.3005 0.029 Uiso 1 1 calc R . .
C5 C 0.5732(3) 0.17633(19) 0.5151(3) 0.0256(6) Uani 1 1 d . . .
H5 H 0.6568 0.2140 0.5000 0.031 Uiso 1 1 calc R . .
C6 C 0.5495(3) 0.16614(19) 0.6521(3) 0.0222(6) Uani 1 1 d . . .
C7 C 0.3950(3) 0.0986(2) 0.8200(3) 0.0223(6) Uani 1 1 d . . .
H7A H 0.3833 0.1593 0.8648 0.027 Uiso 1 1 calc R . .
H7B H 0.4841 0.0651 0.8877 0.027 Uiso 1 1 calc R . .
C8 C 0.0095(3) 0.0924(2) 0.7227(3) 0.0251(6) Uani 1 1 d . . .
H8A H -0.0654 0.0536 0.6492 0.030 Uiso 1 1 calc R . .
H8B H -0.0379 0.1041 0.8060 0.030 Uiso 1 1 calc R . .
C9 C 0.1879(4) -0.0979(2) 0.8119(3) 0.0335(7) Uani 1 1 d . . .
H9A H 0.1146 -0.1115 0.8725 0.050 Uiso 1 1 calc R . .
H9B H 0.2931 -0.1234 0.8597 0.050 Uiso 1 1 calc R . .
H9C H 0.1475 -0.1258 0.7139 0.050 Uiso 1 1 calc R . .
N1 N 0.4296(2) 0.11229(15) 0.6757(2) 0.0179(5) Uani 1 1 d . . .
O2 O 0.2197(2) 0.01722(13) 0.59355(19) 0.0218(4) Uani 1 1 d . . .
Si1 Si 0.20376(9) 0.02956(5) 0.79236(8) 0.02029(19) Uani 1 1 d . . .
Cl2 Cl 0.22456(9) 0.05698(6) 1.03780(7) 0.0307(2) Uani 1 1 d . . .
Cl4 Cl 0.03887(9) 0.20018(5) 0.63896(9) 0.0347(2) Uani 1 1 d . . .
Cl6 Cl 0.66639(8) 0.22109(5) 0.80386(8) 0.0314(2) Uani 1 1 d . . .
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'
Cl Cl 0.1484 0.1585 '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
O2 C2 N1 115.9(2) . .
O2 C2 C3 124.8(2) . .
N1 C2 C3 119.3(2) . .
C4 C3 C2 119.2(3) . .
C4 C3 H3 120.4 . .
C2 C3 H3 120.4 . .
C3 C4 C5 121.4(2) . .
C3 C4 H4 119.3 . .
C5 C4 H4 119.3 . .
C6 C5 C4 117.8(2) . .
C6 C5 H5 121.1 . .
C4 C5 H5 121.1 . .
C5 C6 N1 121.8(2) . .
C5 C6 Cl6 121.9(2) . .
N1 C6 Cl6 116.31(19) . .
N1 C7 Si1 109.24(17) . .
N1 C7 H7A 109.8 . .
Si1 C7 H7A 109.8 . .
N1 C7 H7B 109.8 . .
Si1 C7 H7B 109.8 . .
H7A C7 H7B 108.3 . .
Cl4 C8 Si1 110.71(14) . .
Cl4 C8 H8A 109.5 . .
Si1 C8 H8A 109.5 . .
Cl4 C8 H8B 109.5 . .
Si1 C8 H8B 109.5 . .
H8A C8 H8B 108.1 . .
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 . .
C6 N1 C2 120.5(2) . .
C6 N1 C7 125.0(2) . .
C2 N1 C7 114.5(2) . .
C2 O2 Si1 115.60(16) . .
C9 Si1 C8 115.49(14) . .
C9 Si1 C7 126.35(14) . .
C8 Si1 C7 117.93(13) . .
C9 Si1 O2 91.71(11) . .
C8 Si1 O2 89.85(10) . .
C7 Si1 O2 83.97(10) . .
C9 Si1 Cl2 93.49(9) . .
C8 Si1 Cl2 95.15(9) . .
C7 Si1 Cl2 86.47(8) . .
O2 Si1 Cl2 170.42(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C2 O2 1.288(3) .
C2 N1 1.373(3) .
C2 C3 1.400(3) .
C3 C4 1.367(4) .
C3 H3 0.9500 .
C4 C5 1.404(4) .
C4 H4 0.9500 .
C5 C6 1.362(4) .
C5 H5 0.9500 .
C6 N1 1.368(3) .
C6 Cl6 1.711(3) .
C7 N1 1.475(3) .
C7 Si1 1.902(3) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 Cl4 1.795(3) .
C8 Si1 1.880(3) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 Si1 1.863(3) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
O2 Si1 1.9137(18) .
Si1 Cl2 2.2945(9) .
