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#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/63/4316374.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_4316374
loop_
_publ_author_name
'T. Stanley Cameron'
'Andreas Decken'
'Friedrich Grein'
'Carsten Knapp'
'Jack Passmore'
'J. Mikko Rautiainen'
'Konstantin V. Shuvaev'
'Robert C. Thompson'
'Dale J. Wood'
_publ_contact_author_address
;
 Department of Chemistry, University of New Brunswick, Fredericton, 
 New Brunswick, E3B 5A3, Canada
;
_publ_contact_author_email       passmore.at.unb.ca
_publ_contact_author_fax         1-506-453-4981
_publ_contact_author_name        'Jack Passmore'
_publ_contact_author_phone       1-506-453-4821
_publ_section_title
;
 Preparation and Characterization of (CNSSS)2(A)2 (A = AsF6-, SbF6-,
 Sb2F11-) Containing the O2-like 5,5'-Bis(1,2,3,4-trithiazolium) Dication:
 The Second Example of a Simple Nonsterically Hindered Main-Group
 Diradical That Retains Its Paramagnetism in the Solid State
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7861
_journal_page_last               7879
_journal_paper_doi               10.1021/ic100760t
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C2 F22 N2 S6 Sb4 '
_chemical_formula_sum            'C2 F22 N2 S6 Sb4'
_chemical_formula_weight         1149.36
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                100.978(3)
_cell_angle_beta                 101.9410(13)
_cell_angle_gamma                118.442(3)
_cell_formula_units_Z            1
_cell_length_a                   8.4307(11)
_cell_length_b                   8.7468(11)
_cell_length_c                   10.2677(11)
_cell_measurement_reflns_used    6405
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      71.0
_cell_measurement_theta_min      2.8
_cell_volume                     613.51(13)
_computing_cell_refinement       PROCESS
_computing_data_collection       PROCESS
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      123.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Rigaku RAXIS-UNKNOWN'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13806
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         36.32
_exptl_absorpt_coefficient_mu    5.025
_exptl_absorpt_correction_T_max  0.547
_exptl_absorpt_correction_T_min  0.290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.111
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             524.00
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.81
_refine_diff_density_min         -1.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2472
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    11.3196    1.4684    7.7443
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0418
_reflns_number_gt                2472
_reflns_number_total             2654
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic100760t_si_002_3.cif
_cod_data_source_block           dirad_sb2f11_123K_CCDC_782203
_cod_original_cell_volume        613.52(13)
_cod_original_formula_sum        'C2 F22 N2 S6 Sb4 '
_cod_database_code               4316374
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -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
Sb(1) Sb 0.45621(4) 0.31400(4) 0.76246(3) 0.01804(8) Uani 1.00 1 d . . .
Sb(2) Sb 0.25254(4) 0.63155(4) 0.73547(3) 0.01995(8) Uani 1.00 1 d . . .
S(1) S 0.14334(16) 0.17227(15) 0.33722(11) 0.0224(2) Uani 1.00 1 d . . .
S(2) S 0.16364(16) -0.05712(15) 0.32312(11) 0.0224(2) Uani 1.00 1 d . . .
S(3) S 0.08084(16) -0.15675(15) 0.10956(11) 0.0235(2) Uani 1.00 1 d . . .
F(1) F 0.3317(3) 0.1931(3) 0.8738(2) 0.0257(6) Uani 1.00 1 d . . .
F(2) F 0.5469(4) 0.4435(4) 0.6439(3) 0.0311(7) Uani 1.00 1 d . . .
F(3) F 0.2361(3) 0.1389(3) 0.6033(2) 0.0272(6) Uani 1.00 1 d . . .
F(4) F 0.6581(4) 0.5085(3) 0.9189(3) 0.0322(6) Uani 1.00 1 d . . .
F(5) F 0.5785(4) 0.1863(4) 0.7395(3) 0.0328(7) Uani 1.00 1 d . . .
F(6) F 0.3165(4) 0.4472(3) 0.7862(3) 0.0282(7) Uani 1.00 1 d . . .
F(7) F 0.1945(4) 0.7957(4) 0.6833(3) 0.0356(8) Uani 1.00 1 d . . .
F(8) F 0.0049(4) 0.4613(4) 0.7221(4) 0.0444(9) Uani 1.00 1 d . . .
F(9) F 0.5122(4) 0.7748(4) 0.7636(4) 0.0461(9) Uani 1.00 1 d . . .
F(10) F 0.3051(5) 0.7350(4) 0.9261(3) 0.0431(9) Uani 1.00 1 d . . .
F(11) F 0.2029(5) 0.5021(5) 0.5523(3) 0.0458(9) Uani 1.00 1 d . . .
N(1) N 0.0661(5) 0.1477(5) 0.1722(3) 0.0230(8) Uani 1.00 1 d . . .
C(1) C 0.0366(5) 0.0099(5) 0.0748(4) 0.0195(9) Uani 1.00 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 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.017 0.010
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Sb Sb -0.587 1.546
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
F(1) Sb(1) F(2) 169.91(17) yes . . .
F(1) Sb(1) F(3) 88.57(11) yes . . .
F(1) Sb(1) F(4) 92.37(12) yes . . .
F(1) Sb(1) F(5) 95.17(16) yes . . .
F(1) Sb(1) F(6) 83.90(15) yes . . .
F(2) Sb(1) F(3) 87.01(11) yes . . .
F(2) Sb(1) F(4) 90.69(12) yes . . .
F(2) Sb(1) F(5) 94.15(17) yes . . .
F(2) Sb(1) F(6) 86.71(16) yes . . .
F(3) Sb(1) F(4) 171.48(17) yes . . .
F(3) Sb(1) F(5) 93.45(13) yes . . .
F(3) Sb(1) F(6) 85.45(13) yes . . .
F(4) Sb(1) F(5) 94.90(14) yes . . .
F(4) Sb(1) F(6) 86.23(14) yes . . .
F(5) Sb(1) F(6) 178.58(10) yes . . .
F(6) Sb(2) F(7) 178.05(14) yes . . .
F(6) Sb(2) F(8) 85.03(16) yes . . .
F(6) Sb(2) F(9) 84.48(16) yes . . .
F(6) Sb(2) F(10) 87.71(17) yes . . .
F(6) Sb(2) F(11) 84.22(18) yes . . .
F(7) Sb(2) F(8) 95.36(17) yes . . .
F(7) Sb(2) F(9) 95.19(17) yes . . .
F(7) Sb(2) F(10) 94.22(18) yes . . .
F(7) Sb(2) F(11) 93.86(19) yes . . .
F(8) Sb(2) F(9) 169.3(2) yes . . .
F(8) Sb(2) F(10) 88.16(16) yes . . .
F(8) Sb(2) F(11) 89.89(17) yes . . .
F(9) Sb(2) F(10) 89.48(17) yes . . .
F(9) Sb(2) F(11) 90.99(18) yes . . .
F(10) Sb(2) F(11) 171.8(2) yes . . .
S(2) S(1) N(1) 101.24(18) yes . . .
S(1) S(2) S(3) 97.45(7) yes . . .
S(2) S(3) C(1) 97.00(15) yes . . .
Sb(1) F(6) Sb(2) 148.15(18) yes . . .
S(1) N(1) C(1) 120.6(4) yes . . .
S(3) C(1) N(1) 123.6(3) yes . . .
S(3) C(1) C(1) 117.1(3) yes . . 2_555
N(1) C(1) C(1) 119.3(5) yes . . 2_555
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Sb(1) F(1) 1.851(3) yes . .
Sb(1) F(2) 1.853(3) yes . .
Sb(1) F(3) 1.883(2) yes . .
Sb(1) F(4) 1.855(2) yes . .
Sb(1) F(5) 1.861(4) yes . .
Sb(1) F(6) 2.031(4) yes . .
Sb(2) F(6) 2.047(3) yes . .
Sb(2) F(7) 1.856(4) yes . .
Sb(2) F(8) 1.854(3) yes . .
Sb(2) F(9) 1.853(3) yes . .
Sb(2) F(10) 1.853(3) yes . .
Sb(2) F(11) 1.846(3) yes . .
S(1) S(2) 2.074(2) yes . .
S(1) N(1) 1.616(4) yes . .
S(2) S(3) 2.0284(14) yes . .
S(3) C(1) 1.747(5) yes . .
N(1) C(1) 1.292(6) yes . .
C(1) C(1) 1.474(6) yes . 2_555
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S(1) F(1) 3.540(2) ? . 2_556
S(1) F(2) 3.486(2) ? . .
S(1) F(2) 3.055(3) ? . 2_666
S(1) F(3) 2.793(3) ? . .
S(1) F(3) 3.341(3) ? . 2_556
S(1) F(7) 2.961(4) ? . 2_566
S(1) F(9) 3.141(4) ? . 2_666
S(1) F(11) 3.030(4) ? . .
S(2) F(3) 2.826(3) ? . .
S(2) F(3) 3.377(3) ? . 2_556
S(2) F(5) 3.010(4) ? . 2_656
S(2) F(6) 3.577(2) ? . 2_556
S(2) F(8) 3.008(3) ? . 2_556
S(2) F(9) 3.126(4) ? . 2_666
S(3) F(1) 3.382(3) ? . 2_556
S(3) F(4) 3.178(2) ? . 1_444
S(3) F(5) 3.120(4) ? . 2_656
S(3) F(8) 3.323(4) ? . 2_556
S(3) F(9) 3.194(2) ? . 2_666
S(3) F(10) 3.243(5) ? . 1_544
F(1) S(1) 3.540(2) ? . 2_556
F(1) S(3) 3.382(3) ? . 2_556
F(1) F(4) 2.991(4) ? . 2_667
F(1) F(7) 3.145(4) ? . 1_545
F(1) F(9) 3.591(5) ? . 2_667
F(1) F(10) 3.010(5) ? . 2_667
F(1) N(1) 3.106(4) ? . 2_556
F(1) C(1) 3.550(5) ? . 1_556
F(1) C(1) 2.976(5) ? . 2_556
F(2) S(1) 3.486(2) ? . .
F(2) S(1) 3.055(3) ? . 2_666
F(2) F(2) 3.351(5) ? . 2_666
F(2) F(11) 3.146(5) ? . 2_666
F(2) N(1) 3.280(3) ? . 2_666
F(3) S(1) 2.793(3) ? . .
F(3) S(1) 3.341(3) ? . 2_556
F(3) S(2) 2.826(3) ? . .
F(3) S(2) 3.377(3) ? . 2_556
F(3) F(3) 3.403(3) ? . 2_556
F(3) F(7) 3.140(5) ? . 1_545
F(4) S(3) 3.178(2) ? . 1_666
F(4) F(1) 2.991(4) ? . 2_667
F(4) F(4) 3.386(5) ? . 2_667
F(4) F(6) 2.928(4) ? . 2_667
F(4) F(10) 2.980(5) ? . 2_667
F(4) N(1) 3.261(5) ? . 2_666
F(5) S(2) 3.010(4) ? . 2_656
F(5) S(3) 3.120(4) ? . 2_656
F(5) F(7) 3.229(3) ? . 1_545
F(5) F(8) 3.306(4) ? . 1_655
F(5) F(9) 3.436(5) ? . 1_545
F(5) F(10) 3.208(4) ? . 2_667
F(6) S(2) 3.577(2) ? . 2_556
F(6) F(4) 2.928(4) ? . 2_667
F(7) S(1) 2.961(4) ? . 2_566
F(7) F(1) 3.145(4) ? . 1_565
F(7) F(3) 3.140(5) ? . 1_565
F(7) F(5) 3.229(3) ? . 1_565
F(7) F(11) 3.130(3) ? . 2_566
F(7) N(1) 3.062(6) ? . 2_566
F(8) S(2) 3.008(3) ? . 2_556
F(8) S(3) 3.323(4) ? . 2_556
F(8) F(5) 3.306(4) ? . 1_455
F(8) F(11) 3.154(6) ? . 2_566
F(9) S(1) 3.141(4) ? . 2_666
F(9) S(2) 3.126(4) ? . 2_666
F(9) S(3) 3.194(2) ? . 2_666
F(9) F(1) 3.591(5) ? . 2_667
F(9) F(5) 3.436(5) ? . 1_565
F(9) N(1) 3.178(6) ? . 2_666
F(9) C(1) 3.185(5) ? . 2_666
F(10) S(3) 3.243(5) ? . 1_566
F(10) F(1) 3.010(5) ? . 2_667
F(10) F(4) 2.980(5) ? . 2_667
F(10) F(5) 3.208(4) ? . 2_667
F(11) S(1) 3.030(4) ? . .
F(11) F(2) 3.146(5) ? . 2_666
F(11) F(7) 3.130(3) ? . 2_566
F(11) F(8) 3.154(6) ? . 2_566
F(11) F(11) 3.348(7) ? . 2_566
N(1) F(1) 3.106(4) ? . 2_556
N(1) F(2) 3.280(3) ? . 2_666
N(1) F(4) 3.261(5) ? . 2_666
N(1) F(7) 3.062(6) ? . 2_566
N(1) F(9) 3.178(6) ? . 2_666
C(1) F(1) 3.550(5) ? . 1_554
C(1) F(1) 2.976(5) ? . 2_556
C(1) F(9) 3.185(5) ? . 2_666
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
F(1) Sb(1) F(6) Sb(2) -175.6(2) ? . . . .
F(2) Sb(1) F(6) Sb(2) 0.7(2) ? . . . .
F(3) Sb(1) F(6) Sb(2) -86.6(2) ? . . . .
F(4) Sb(1) F(6) Sb(2) 91.6(2) ? . . . .
F(8) Sb(2) F(6) Sb(1) 137.6(2) ? . . . .
F(9) Sb(2) F(6) Sb(1) -44.3(2) ? . . . .
F(10) Sb(2) F(6) Sb(1) -134.0(2) ? . . . .
F(11) Sb(2) F(6) Sb(1) 47.3(2) ? . . . .
S(2) S(1) N(1) C(1) -0.5(3) ? . . . .
N(1) S(1) S(2) S(3) 1.82(16) ? . . . .
S(1) S(2) S(3) C(1) -2.22(15) ? . . . .
S(2) S(3) C(1) N(1) 2.6(4) ? . . . .
S(2) S(3) C(1) C(1) -178.0(3) ? . . . 2_555
S(1) N(1) C(1) S(3) -1.5(5) ? . . . .
S(1) N(1) C(1) C(1) 179.1(3) ? . . . 2_555
S(3) C(1) C(1) N(1) 0.6(5) ? . . 2_555 2_555
N(1) C(1) C(1) S(3) -0.6(5) ? . . 2_555 2_555
