#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:03:05 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180057 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/03/7050368.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_7050368
loop_
_publ_author_name
'Jay Kochi'
'Milya G. Davlieva'
'Sergey V. Lindeman'
_publ_section_title
;
Structural Effects of Carbon-Monoxide Coordination
to Carbon Centers. p and s Bindings in Aliphatic Acyl versus Aromatic
Aroyl Cations
;
_journal_name_full               'New J.Chem.(Nouv.J.Chim.)'
_journal_year                    2004
_chemical_formula_moiety         'C10 H11 O, Cl6 Sb'
_chemical_formula_structural     '(C10 H11 O)^+^, (Cl6 Sb)^-^'
_chemical_formula_sum            'C10 H11 Cl6 O Sb'
_chemical_formula_weight         481.64
_chemical_name_common
'2',4',6'-Trimethylphenyloxocarbonium hexachloroantimonate'
_chemical_name_systematic
;
2',4',6'-Trimethylphenyloxocarbonium hexachloroantimonate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 104.6650(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.2849(5)
_cell_length_b                   25.0381(12)
_cell_length_c                   14.9209(7)
_cell_measurement_reflns_used    8148
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     3355.8(3)
_diffrn_ambient_temperature      123(2)
_diffrn_measurement_device       'Siemens SMART'
_diffrn_measurement_method
;
ω-scan, frame range 0.3 deg, hemisphere
;
_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  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            36634
_diffrn_reflns_theta_max         31.86
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.585
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Semi-empirical (SADABS procedure)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.07
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         10739
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0291P)²+2.2044P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0661
_reflns_number_gt                9254
_reflns_number_total             10746
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7050368
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Sb1 Sb 0.009116(13) 0.122223(5) 0.777176(9) 0.02462(4) Uani 1 1 d . . .
Cl1 Cl -0.18979(6) 0.06258(2) 0.77016(5) 0.04367(13) Uani 1 1 d . . .
Cl2 Cl -0.10248(7) 0.15186(3) 0.62481(4) 0.04864(15) Uani 1 1 d . . .
Cl3 Cl 0.20905(6) 0.18195(3) 0.78317(5) 0.05114(16) Uani 1 1 d . . .
Cl4 Cl 0.12297(7) 0.09408(3) 0.92956(4) 0.04900(15) Uani 1 1 d . . .
Cl5 Cl 0.13611(8) 0.05436(3) 0.71833(5) 0.05281(16) Uani 1 1 d . . .
Cl6 Cl -0.11909(8) 0.18973(2) 0.83616(5) 0.04991(15) Uani 1 1 d . . .
Sb2 Sb 0.502225(13) 0.131827(5) 0.275771(9) 0.02390(4) Uani 1 1 d . . .
Cl7 Cl 0.70153(6) 0.07562(2) 0.26269(4) 0.03841(12) Uani 1 1 d . . .
Cl8 Cl 0.61084(6) 0.14187(2) 0.43592(4) 0.03702(11) Uani 1 1 d . . .
Cl9 Cl 0.36943(6) 0.05602(2) 0.30439(4) 0.04036(12) Uani 1 1 d . . .
Cl10 Cl 0.63814(7) 0.20747(2) 0.24656(4) 0.04319(13) Uani 1 1 d . . .
Cl11 Cl 0.39313(7) 0.12375(3) 0.11582(4) 0.04392(13) Uani 1 1 d . . .
Cl12 Cl 0.30484(7) 0.18825(3) 0.28988(5) 0.05101(16) Uani 1 1 d . . .
O1 O 0.2377(3) 0.25450(11) 0.5555(2) 0.1079(11) Uani 1 1 d . . .
C1 C 0.2460(2) 0.15631(10) 0.53091(16) 0.0369(5) Uani 1 1 d . . .
C2 C 0.1256(2) 0.13420(10) 0.46295(16) 0.0359(5) Uani 1 1 d . . .
C3 C 0.1287(3) 0.08007(10) 0.45158(17) 0.0419(5) Uani 1 1 d . . .
H3 H 0.0505 0.0633 0.4069 0.052(8) Uiso 1 1 calc R . .
C4 C 0.2448(3) 0.04869(11) 0.5043(2) 0.0472(6) Uani 1 1 d . . .
C5 C 0.3612(3) 0.07255(12) 0.56938(18) 0.0488(6) Uani 1 1 d . . .
H5 H 0.4396 0.0507 0.6038 0.060(9) Uiso 1 1 calc R . .
C6 C 0.3666(3) 0.12612(12) 0.58545(17) 0.0434(6) Uani 1 1 d . . .
C7 C 0.0043(3) 0.16885(12) 0.4071(2) 0.0492(6) Uani 1 1 d . . .
H7A H -0.0499 0.1856 0.4481 0.099(13) Uiso 1 1 calc R . .
H7B H -0.0645 0.1470 0.3608 0.110(15) Uiso 1 1 calc R . .
H7C H 0.0479 0.1966 0.3757 0.114(16) Uiso 1 1 calc R . .
C8 C 0.2420(5) -0.01034(13) 0.4896(3) 0.0759(11) Uani 1 1 d . . .
H8A H 0.1391 -0.0221 0.4643 0.114 Uiso 0.50 1 calc PR . .
H8B H 0.2837 -0.0283 0.5488 0.114 Uiso 0.50 1 calc PR . .
H8C H 0.3015 -0.0193 0.4460 0.114 Uiso 0.50 1 calc PR . .
H8D H 0.3438 -0.0244 0.5085 0.114 Uiso 0.50 1 calc PR . .
H8E H 0.1992 -0.0182 0.4239 0.114 Uiso 0.50 1 calc PR . .
H8F H 0.1814 -0.0272 0.5267 0.114 Uiso 0.50 1 calc PR . .
C9 C 0.4907(3) 0.15343(17) 0.6550(2) 0.0653(9) Uani 1 1 d . . .
H9A H 0.5424 0.1274 0.7010 0.15(2) Uiso 1 1 calc R . .
H9B H 0.4494 0.1819 0.6861 0.16(2) Uiso 1 1 calc R . .
H9C H 0.5612 0.1688 0.6231 0.117(16) Uiso 1 1 calc R . .
C10 C 0.2434(3) 0.21029(13) 0.5455(2) 0.0595(7) Uani 1 1 d . . .
O2 O 0.9597(3) 0.20939(10) 0.15519(19) 0.0802(8) Uani 1 1 d . . .
C11 C 0.7967(2) 0.14159(9) 0.05500(16) 0.0338(4) Uani 1 1 d . . .
C12 C 0.6647(2) 0.15962(9) -0.00777(16) 0.0351(4) Uani 1 1 d . . .
C13 C 0.5784(2) 0.12106(9) -0.06121(16) 0.0362(5) Uani 1 1 d . . .
H13 H 0.4882 0.1312 -0.1040 0.049(8) Uiso 1 1 calc R . .
C14 C 0.6197(2) 0.06726(10) -0.05428(17) 0.0374(5) Uani 1 1 d . . .
C15 C 0.7514(3) 0.05157(9) 0.00871(19) 0.0394(5) Uani 1 1 d . . .
H15 H 0.7779 0.0148 0.0126 0.053(8) Uiso 1 1 calc R . .
C16 C 0.8437(2) 0.08724(9) 0.06507(16) 0.0341(4) Uani 1 1 d . . .
C17 C 0.6224(3) 0.21745(10) -0.0147(2) 0.0530(7) Uani 1 1 d . . .
H17A H 0.6918 0.2374 -0.0418 0.122(17) Uiso 1 1 calc R . .
H17B H 0.6267 0.2314 0.0473 0.127(17) Uiso 1 1 calc R . .
H17C H 0.5210 0.2214 -0.0541 0.107(14) Uiso 1 1 calc R . .
C18 C 0.5217(3) 0.02705(13) -0.1147(2) 0.0571(7) Uani 1 1 d . . .
H18A H 0.5275 0.0317 -0.1789 0.115(16) Uiso 1 1 calc R . .
H18B H 0.4186 0.0321 -0.1112 0.093(13) Uiso 1 1 calc R . .
H18C H 0.5548 -0.0090 -0.0937 0.105(15) Uiso 1 1 calc R . .
C19 C 0.9851(3) 0.07114(12) 0.1337(2) 0.0505(7) Uani 1 1 d . . .
H19A H 1.0675 0.0931 0.1245 0.123(16) Uiso 1 1 calc R . .
H19B H 1.0059 0.0334 0.1246 0.105(14) Uiso 1 1 calc R . .
H19C H 0.9741 0.0764 0.1967 0.104(14) Uiso 1 1 calc R . .
C20 C 0.8859(3) 0.17899(11) 0.1106(2) 0.0494(6) Uani 1 1 d . . .
