#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:07:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180375 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/44/7204401.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_7204401
loop_
_publ_author_name
'Rosokha, S. V.'
'Lindeman, S. V.'
'Kochi, J. K.'
_publ_section_title
;
 Novel bis-arene (sandwich) complexes with NO+ acceptor. Isolation,
 X-ray crystallography and electronic structure
;
_journal_issue                   8
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              1468
_journal_paper_doi               10.1039/b202323g
_journal_year                    2002
_chemical_formula_moiety
;
2(C9 H12), (N O)^+^, (Cl6 Sb)^-^
;
_chemical_formula_sum            'C18 H24 Cl6 N O Sb'
_chemical_formula_weight         604.83
_chemical_name_systematic
; 
Mesitylene/nitrozonium hexachloroantimonate molecular complex 2:1 
;
_space_group_IT_number           8
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 109.46(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.502(3)
_cell_length_b                   10.516(2)
_cell_length_c                   9.852(2)
_cell_measurement_reflns_used    3169
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      34.1
_cell_measurement_theta_min      2.6
_cell_volume                     1221.3(6)
_computing_cell_refinement       'SAINT V6.02 (Siemens, 1997-01)'
_computing_data_collection       'SMART V5.625 (Siemens, 1997-01)'
_computing_data_reduction        'SAINT & SADABS (Sheldrick, 2001)'
_computing_molecular_graphics    'XP V5.06 (Siemens, 1996)'
_computing_publication_material  'SHELXL-93 & XCIF V5.05 (Siemens, 1996)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_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         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8122
_diffrn_reflns_theta_max         35.68
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        0.3
_diffrn_standards_number         284
_exptl_absorpt_coefficient_mu    1.795
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_type   'Empirical (SADABS procedure)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.415
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.940
_refine_ls_goodness_of_fit_obs   0.980
_refine_ls_hydrogen_treatment
;
riding and rotating model with Uiso=1.2Uiso/eq of an adjacent carbon atom 
(1.5Uiso/eq for Me-hydrogens)
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         4166
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.945
_refine_ls_restrained_S_obs      0.980
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_obs          0.0310
_refine_ls_shift/esd_max         -0.047
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0349P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0658
_refine_ls_wR_factor_obs         0.0629
_reflns_number_observed          3559
_reflns_number_total             4169
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b202323g.txt
_cod_data_source_block           ros-csx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0349P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0349P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1221.2(4)
_cod_original_sg_symbol_H-M      Cm
_cod_database_code               7204401
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z'
'x+1/2, y+1/2, z'
'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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Sb1 Sb -0.18907(4) -0.5000 -0.28179(6) 0.01923(6) Uani 1 d S .
Cl1 Cl -0.05445(7) -0.34115(12) -0.27814(9) 0.0275(3) Uani 1 d . .
Cl2 Cl -0.32428(8) -0.33919(12) -0.28669(11) 0.0315(3) Uani 1 d . .
Cl3 Cl -0.2537(2) -0.5000 -0.5371(2) 0.0320(4) Uani 1 d S .
Cl4 Cl -0.1293(2) -0.5000 -0.0278(2) 0.0310(4) Uani 1 d S .
O1 O 0.4625(3) -0.5000 0.7549(4) 0.0345(7) Uani 1 d S .
N1 N 0.4392(3) -0.5000 0.6381(4) 0.0240(7) Uani 1 d S .
C1 C 0.2474(6) -0.5000 0.4657(8) 0.0256(13) Uani 1 d S .
C2 C 0.2932(3) -0.6142(3) 0.4385(3) 0.0250(5) Uani 1 d . .
H2 H 0.2514(30) -0.6973(34) 0.4519(37) 0.009(8) Uiso 1 d . .
C3 C 0.3828(3) -0.6161(3) 0.3824(3) 0.0246(5) Uani 1 d . .
C4 C 0.4257(3) -0.5000 0.3555(5) 0.0242(8) Uani 1 d S .
H4 H 0.4822(41) -0.5000 0.3213(49) 0.019(11) Uiso 1 d S .
C5 C 0.1503(5) -0.5000 0.5253(7) 0.0403(12) Uani 1 d S .
H5A H 0.1436(34) -0.4156(17) 0.5638(61) 0.060 Uiso 0.50 calc PR -1
H5B H 0.1650(25) -0.5632(41) 0.6025(45) 0.060 Uiso 0.50 calc PR -1
H5C H 0.0796(10) -0.5212(58) 0.4484(16) 0.060 Uiso 0.50 calc PR -1
C6 C 0.4316(4) -0.7397(4) 0.3532(4) 0.0340(7) Uani 1 d . .
H6A H 0.4959(50) -0.7154(62) 0.3933(59) 0.069(19) Uiso 1 d . .
H6B H 0.3882(36) -0.7696(37) 0.2594(44) 0.034(10) Uiso 1 d . .
H6C H 0.4117(52) -0.8007(58) 0.3970(60) 0.069(17) Uiso 1 d . .
C11 C 0.3651(6) -0.5000 0.9875(7) 0.0234(12) Uani 1 d S .
C12 C 0.4248(3) -0.6142(3) 1.0118(3) 0.0242(5) Uani 1 d . .
H12 H 0.3694(59) -0.6772(69) 1.0014(68) 0.071(20) Uiso 1 d . .
C13 C 0.5428(3) -0.6157(3) 1.0618(3) 0.0257(6) Uani 1 d . .
C14 C 0.6007(4) -0.5000 1.0865(5) 0.0281(8) Uani 1 d S .
H14 H 0.6813(48) -0.5000 1.1230(57) 0.029(13) Uiso 1 d S .
C15 C 0.2364(4) -0.5000 0.9387(6) 0.0321(9) Uani 1 d S .
H15A H 0.2079(4) -0.4157(15) 0.9013(55) 0.048 Uiso 0.50 calc PR -1
H15B H 0.2114(4) -0.5206(51) 1.0205(15) 0.048 Uiso 0.50 calc PR -1
H15C H 0.2067(4) -0.5637(36) 0.8628(42) 0.048 Uiso 0.50 calc PR -1
C16 C 0.6083(4) -0.7388(4) 1.0895(5) 0.0377(8) Uani 1 d . .
H16A H 0.6567(74) -0.7189(79) 1.0457(93) 0.128(33) Uiso 1 d . .
H16B H 0.5838(52) -0.7901(55) 1.1055(63) 0.060(19) Uiso 1 d . .
H16C H 0.6554(42) -0.7447(42) 1.1826(53) 0.042(11) Uiso 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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
_geom_angle_publ_flag
Cl4 Sb1 Cl1 90.65(5) . 2_545 ?
Cl4 Sb1 Cl1 90.65(5) . . ?
Cl1 Sb1 Cl1 89.97(6) 2_545 . ?
Cl4 Sb1 Cl3 178.64(9) . . ?
Cl1 Sb1 Cl3 90.31(5) 2_545 . ?
Cl1 Sb1 Cl3 90.31(5) . . ?
Cl4 Sb1 Cl2 89.63(6) . 2_545 ?
Cl1 Sb1 Cl2 89.74(2) 2_545 2_545 ?
Cl1 Sb1 Cl2 179.60(5) . 2_545 ?
Cl3 Sb1 Cl2 89.41(6) . 2_545 ?
Cl4 Sb1 Cl2 89.63(6) . . ?
Cl1 Sb1 Cl2 179.60(6) 2_545 . ?
Cl1 Sb1 Cl2 89.74(2) . . ?
Cl3 Sb1 Cl2 89.41(6) . . ?
Cl2 Sb1 Cl2 90.55(6) 2_545 . ?
C2 C1 C2 118.9(5) 2_545 . ?
C2 C1 C5 120.5(3) 2_545 . ?
C2 C1 C5 120.5(3) . . ?
C1 C2 C3 121.4(3) . . ?
C1 C2 H2 116.1(18) . . ?
C3 C2 H2 122.3(18) . . ?
C4 C3 C2 118.1(3) . . ?
C4 C3 C6 120.9(3) . . ?
C2 C3 C6 121.0(3) . . ?
C3 C4 C3 122.3(4) 2_545 . ?
C3 C4 H4 118.9(2) 2_545 . ?
C3 C4 H4 118.9(2) . . ?
C1 C5 H5A 109.47(11) . . ?
C1 C5 H5B 109.5(3) . . ?
H5A C5 H5B 109.5 . . ?
C1 C5 H5C 109.5(4) . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 91.9(45) . . ?
C3 C6 H6B 109.5(24) . . ?
H6A C6 H6B 136.7(44) . . ?
C3 C6 H6C 110.2(38) . . ?
H6A C6 H6C 113.5(61) . . ?
H6B C6 H6C 94.2(43) . . ?
C12 C11 C12 119.3(6) 2_545 . ?
C12 C11 C15 120.3(3) 2_545 . ?
C12 C11 C15 120.3(3) . . ?
C13 C12 C11 121.0(4) . . ?
C13 C12 H12 133.4(43) . . ?
C11 C12 H12 104.9(43) . . ?
C12 C13 C14 118.7(3) . . ?
C12 C13 C16 121.5(3) . . ?
C14 C13 C16 119.9(3) . . ?
C13 C14 C13 121.4(4) . 2_545 ?
C13 C14 H14 119.3(2) . . ?
C13 C14 H14 119.3(2) 2_545 . ?
C11 C15 H15A 109.47(10) . . ?
C11 C15 H15B 109.5(3) . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5(2) . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 97.3(53) . . ?
C13 C16 H16B 118.3(52) . . ?
H16A C16 H16B 139.4(67) . . ?
C13 C16 H16C 111.7(28) . . ?
H16A C16 H16C 101.0(61) . . ?
H16B C16 H16C 84.3(53) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 Cl4 2.361(2) . ?
Sb1 Cl1 2.3630(12) 2_545 ?
Sb1 Cl1 2.3631(12) . ?
Sb1 Cl3 2.372(2) . ?
Sb1 Cl2 2.3801(12) 2_545 ?
Sb1 Cl2 2.3801(12) . ?
O1 N1 1.089(5) . ?
C1 C2 1.395(4) 2_545 ?
C1 C2 1.395(4) . ?
C1 C5 1.514(8) . ?
C2 C3 1.404(4) . ?
C2 H2 1.05(4) . ?
C3 C4 1.394(3) . ?
C3 C6 1.504(4) . ?
C4 C3 1.394(3) 2_545 ?
C4 H4 0.88(5) . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C6 H6A 0.81(6) . ?
C6 H6B 0.96(4) . ?
C6 H6C 0.86(6) . ?
C11 C12 1.391(5) 2_545 ?
C11 C12 1.391(5) . ?
C11 C15 1.519(8) . ?
C12 C13 1.391(4) . ?
C12 H12 0.94(7) . ?
C13 C14 1.395(4) . ?
C13 C16 1.508(5) . ?
C14 C13 1.395(4) 2_545 ?
C14 H14 0.95(6) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.88(8) . ?
C16 H16B 0.66(6) . ?
C16 H16C 0.91(5) . ?
