#------------------------------------------------------------------------------
#$Date: 2018-09-26 06:29:44 +0300 (Wed, 26 Sep 2018) $
#$Revision: 211175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/32/8103230.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_8103230
loop_
_publ_author_name
'Carmen Froschauer'
'Klaus Wurst'
'Gerhard Laus'
'Herwig Schottenberger'
_publ_section_title
;
 Crystal structure of 1,3-bis(trimethylsilyl)imidazolium
 trifluoromethanesulfonate, (C9H21N2Si2)(CF3SO3)
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              545
_journal_volume                  226
_journal_year                    2011
_chemical_formula_moiety         'C9 H21 N2 Si2, C F3 O3 S'
_chemical_formula_sum            'C10 H21 F3 N2 O3 S Si2'
_chemical_formula_weight         362.53
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.6136(4)
_cell_length_b                   12.5955(5)
_cell_length_c                   19.9486(7)
_cell_measurement_reflns_used    57582
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.0
_cell_volume                     3671.9(2)
_computing_data_collection       COLLECT
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi- and omega-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17567
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.04
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.342
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3207
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0499
_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)+(0.0382P)²+2.5672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1095
_reflns_number_gt                2513
_reflns_number_total             3207
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3559.cff
_cod_data_source_block           s335
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               8103230
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_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
S1 S 0.51306(5) 0.34411(6) 0.16591(4) 0.0564(2) Uani 1 1 d
O1 O 0.4952(2) 0.4425(2) 0.19663(15) 0.1224(11) Uani 1 1 d
O2 O 0.60638(16) 0.3125(2) 0.16849(14) 0.1031(9) Uani 1 1 d
O3 O 0.45149(16) 0.2607(2) 0.17968(13) 0.0885(8) Uani 1 1 d
F1 F 0.5084(3) 0.2867(3) 0.04190(13) 0.1708(14) Uani 1 1 d
F2 F 0.41294(17) 0.4064(3) 0.06593(14) 0.1376(11) Uani 1 1 d
F3 F 0.55335(19) 0.4448(3) 0.05688(14) 0.1438(12) Uani 1 1 d
Si1 Si 0.64140(5) -0.01142(6) 0.10972(4) 0.0488(2) Uani 1 1 d
Si2 Si 0.67949(6) 0.22327(6) 0.34768(4) 0.0499(2) Uani 1 1 d
N1 N 0.69236(13) 0.05196(16) 0.18215(10) 0.0415(5) Uani 1 1 d
N2 N 0.70733(14) 0.14457(16) 0.27460(10) 0.0420(5) Uani 1 1 d
C1 C 0.64912(17) 0.0990(2) 0.23265(13) 0.0469(7) Uani 1 1 d
H1 H 0.5852 0.0999 0.2379 0.056 Uiso 1 1 calc
C2 C 0.78488(17) 0.0682(2) 0.19314(14) 0.0506(7) Uani 1 1 d
H2 H 0.8328 0.0437 0.1658 0.061 Uiso 1 1 calc
C3 C 0.79418(17) 0.1247(2) 0.24931(14) 0.0494(7) Uani 1 1 d
H3 H 0.8497 0.1472 0.2684 0.059 Uiso 1 1 calc
C4 C 0.4958(3) 0.3716(3) 0.0787(2) 0.0837(11) Uani 1 1 d
C11 C 0.6867(3) 0.0647(3) 0.03783(16) 0.0794(10) Uani 1 1 d
H11A H 0.7524 0.0548 0.0350 0.119 Uiso 1 1 calc
H11B H 0.6732 0.1395 0.0440 0.119 Uiso 1 1 calc
H11C H 0.6582 0.0398 -0.0032 0.119 Uiso 1 1 calc
C12 C 0.5168(2) 0.0040(3) 0.12004(17) 0.0672(9) Uani 1 1 d
H12A H 0.4966 -0.0373 0.1583 0.101 Uiso 1 1 calc
H12B H 0.4860 -0.0209 0.0800 0.101 Uiso 1 1 calc
H12C H 0.5024 0.0782 0.1273 0.101 Uiso 1 1 calc
C13 C 0.6786(2) -0.1508(2) 0.11045(18) 0.0707(9) Uani 1 1 d
H13A H 0.7445 -0.1541 0.1053 0.106 Uiso 1 1 calc
H13B H 0.6495 -0.1886 0.0738 0.106 Uiso 1 1 calc
H13C H 0.6613 -0.1833 0.1527 0.106 Uiso 1 1 calc
C21 C 0.7158(2) 0.3594(2) 0.32839(16) 0.0651(8) Uani 1 1 d
H21A H 0.7818 0.3614 0.3234 0.098 Uiso 1 1 calc
H21B H 0.6977 0.4063 0.3646 0.098 Uiso 1 1 calc
H21C H 0.6872 0.3825 0.2870 0.098 Uiso 1 1 calc
C22 C 0.7450(3) 0.1627(3) 0.41718(15) 0.0794(10) Uani 1 1 d
H22A H 0.8100 0.1716 0.4090 0.119 Uiso 1 1 calc
H22B H 0.7308 0.0876 0.4199 0.119 Uiso 1 1 calc
H22C H 0.7287 0.1970 0.4590 0.119 Uiso 1 1 calc
C23 C 0.5548(2) 0.2093(3) 0.35814(17) 0.0693(9) Uani 1 1 d
H23A H 0.5400 0.1358 0.3677 0.104 Uiso 1 1 calc
H23B H 0.5242 0.2311 0.3172 0.104 Uiso 1 1 calc
H23C H 0.5345 0.2537 0.3950 0.104 Uiso 1 1 calc
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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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
O1 S1 O3 116.95(19)
O1 S1 O2 114.1(2)
O3 S1 O2 113.36(17)
O1 S1 C4 103.1(2)
O3 S1 C4 104.07(18)
O2 S1 C4 102.97(17)
N1 Si1 C13 107.05(13)
N1 Si1 C12 105.72(12)
C13 Si1 C12 113.06(15)
N1 Si1 C11 104.07(13)
C13 Si1 C11 113.33(17)
C12 Si1 C11 112.71(17)
N2 Si2 C21 106.14(12)
N2 Si2 C23 105.16(13)
C21 Si2 C23 113.51(15)
N2 Si2 C22 105.15(13)
C21 Si2 C22 113.13(16)
C23 Si2 C22 112.81(17)
C1 N1 C2 106.1(2)
C1 N1 Si1 127.30(17)
C2 N1 Si1 126.38(17)
C1 N2 C3 106.2(2)
C1 N2 Si2 127.03(18)
C3 N2 Si2 126.65(17)
N2 C1 N1 111.5(2)
C3 C2 N1 108.1(2)
C2 C3 N2 107.9(2)
F1 C4 F2 107.0(4)
F1 C4 F3 107.1(4)
F2 C4 F3 106.8(3)
F1 C4 S1 111.5(3)
F2 C4 S1 112.6(3)
F3 C4 S1 111.4(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S1 O1 1.407(3)
S1 O3 1.410(2)
S1 O2 1.421(2)
S1 C4 1.791(4)
F1 C4 1.310(5)
F2 C4 1.313(4)
F3 C4 1.322(4)
Si1 N1 1.811(2)
Si1 C13 1.838(3)
Si1 C12 1.842(3)
Si1 C11 1.848(3)
Si2 N2 1.809(2)
Si2 C21 1.836(3)
Si2 C23 1.842(3)
Si2 C22 1.850(3)
N1 C1 1.329(3)
N1 C2 1.385(3)
N2 C1 1.324(3)
N2 C3 1.388(3)
C2 C3 1.334(4)
