#------------------------------------------------------------------------------
#$Date: 2015-07-10 23:18:58 +0300 (Fri, 10 Jul 2015) $
#$Revision: 143323 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/93/1519369.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_1519369
loop_
_publ_author_name
'Bedin, Michele'
'Karim, Alavi'
'Reitti, Marcus'
'Carlsson, Anna-Carin C.'
'Topić, Filip'
'Cetina, Mario'
'Pan, Fangfang'
'Havel, Vaclav'
'Al-Ameri, Fatima'
'Sindelar, Vladimir'
'Rissanen, Kari'
'Gräfenstein, Jürgen'
'Erdélyi, Máté'
_publ_section_title
;
 Counterion influence on the N--I--N halogen bond
;
_journal_issue                   7
_journal_name_full               'Chem. Sci.'
_journal_page_first              3746
_journal_paper_doi               10.1039/C5SC01053E
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C10 H10 I N2 +, F6 Sb -'
_chemical_formula_sum            'C10 H10 F6 I N2 Sb'
_chemical_formula_weight         520.85
_chemical_name_systematic        '[bis(pyridine)iodine]hexafluoroantimonate'
_chemical_properties_physical    Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-03-23 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                91.775(4)
_cell_angle_beta                 101.402(5)
_cell_angle_gamma                96.682(4)
_cell_formula_units_Z            1
_cell_length_a                   6.9674(4)
_cell_length_b                   7.1797(3)
_cell_length_c                   7.7358(4)
_cell_measurement_reflns_used    1510
_cell_measurement_temperature    173.0(1)
_cell_measurement_theta_max      29.0330
_cell_measurement_theta_min      4.0240
_cell_volume                     376.18(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      173.0(1)
_diffrn_detector_area_resol_mean 5.1977
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_laue_measured_fraction_full 0.989
_diffrn_reflns_laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2255
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         25.244
_diffrn_reflns_theta_min         3.818
_exptl_absorpt_coefficient_mu    3.939
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             242
_exptl_crystal_size_max          0.295
_exptl_crystal_size_mid          0.262
_exptl_crystal_size_min          0.094
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1357
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0292P)²+0.0419P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0562
_refine_ls_wR_factor_ref         0.0638
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1123
_reflns_number_total             1357
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5sc01053e2.cif
_cod_data_source_block           4-I
_cod_depositor_comments
'Adding full bibliography for 1519367--1519381.cif.'
_cod_database_code               1519369
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.389
_shelx_estimated_absorpt_t_max   0.708
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C2A C 0.2975(5) 0.4017(5) 0.1027(5) 0.0327(8) Uani 1 1 d . . .
H2A H 0.3118 0.2785 0.1404 0.039 Uiso 1 1 calc R U .
C3A C 0.2206(5) 0.4256(6) -0.0714(4) 0.0374(9) Uani 1 1 d . . .
H3A H 0.1836 0.3205 -0.1539 0.045 Uiso 1 1 calc R U .
C4A C 0.1979(6) 0.6032(6) -0.1245(5) 0.0409(9) Uani 1 1 d . . .
H4A H 0.1449 0.6224 -0.2446 0.049 Uiso 1 1 calc R U .
C5A C 0.2522(5) 0.7536(5) -0.0032(4) 0.0415(13) Uani 1 1 d . . .
H5A H 0.2356 0.8775 -0.0378 0.050 Uiso 1 1 calc R U .
C6A C 0.3313(5) 0.7214(5) 0.1696(5) 0.0351(8) Uani 1 1 d . . .
H6A H 0.3712 0.8248 0.2537 0.042 Uiso 1 1 calc R U .
N1A N 0.3531(4) 0.5484(4) 0.2213(3) 0.0284(6) Uani 1 1 d . . .
I1A I 0.5000 0.5000 0.5000 0.02659(13) Uani 1 2 d S . P
F1B F 0.2492(3) 0.0326(3) 0.6488(3) 0.0521(6) Uani 1 1 d . . .
F2B F -0.0243(3) 0.2541(3) 0.5394(3) 0.0448(6) Uani 1 1 d . . .
F3B F 0.1111(4) 0.0583(3) 0.3037(3) 0.0528(6) Uani 1 1 d . . .
Sb1B Sb 0.0000 0.0000 0.5000 0.02537(13) Uani 1 2 d S . P
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
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
N1A C2A C3A 121.6(3) . .
N1A C2A H2A 119.2 . .
C3A C2A H2A 119.2 . .
C4A C3A C2A 119.0(3) . .
C4A C3A H3A 120.5 . .
C2A C3A H3A 120.5 . .
C3A C4A C5A 119.7(3) . .
C3A C4A H4A 120.1 . .
C5A C4A H4A 120.1 . .
C4A C5A C6A 118.8(3) . .
C4A C5A H5A 120.6 . .
C6A C5A H5A 120.6 . .
N1A C6A C5A 121.5(3) . .
N1A C6A H6A 119.3 . .
C5A C6A H6A 119.3 . .
C6A N1A C2A 119.5(3) . .
C6A N1A I1A 121.0(2) . .
C2A N1A I1A 119.4(2) . .
N1A I1A N1A 180.0 . 2_666
F1B Sb1B F1B 180.0 . 2_556
F1B Sb1B F3B 88.84(11) . 2_556
F1B Sb1B F3B 91.16(11) 2_556 2_556
F1B Sb1B F3B 91.16(12) . .
F1B Sb1B F3B 88.84(11) 2_556 .
F3B Sb1B F3B 180.0 2_556 .
F1B Sb1B F2B 90.20(9) . .
F1B Sb1B F2B 89.80(9) 2_556 .
F3B Sb1B F2B 89.96(10) 2_556 .
F3B Sb1B F2B 90.04(10) . .
F1B Sb1B F2B 89.80(9) . 2_556
F1B Sb1B F2B 90.20(9) 2_556 2_556
F3B Sb1B F2B 90.04(10) 2_556 2_556
F3B Sb1B F2B 89.96(10) . 2_556
F2B Sb1B F2B 180.0 . 2_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C2A N1A 1.343(4) .
C2A C3A 1.372(5) .
C2A H2A 0.9500 .
C3A C4A 1.368(6) .
C3A H3A 0.9500 .
C4A C5A 1.376(5) .
C4A H4A 0.9500 .
C5A C6A 1.379(5) .
C5A H5A 0.9500 .
C6A N1A 1.333(5) .
C6A H6A 0.9500 .
N1A I1A 2.252(3) .
I1A N1A 2.252(3) 2_666
F1B Sb1B 1.869(2) .
F2B Sb1B 1.8730(18) .
F3B Sb1B 1.873(2) .
Sb1B F1B 1.869(2) 2_556
Sb1B F3B 1.873(2) 2_556
Sb1B F2B 1.8731(18) 2_556
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
N1A C2A C3A C4A -0.8(5)
C2A C3A C4A C5A 0.0(5)
C3A C4A C5A C6A 0.9(5)
C4A C5A C6A N1A -1.0(5)
C5A C6A N1A C2A 0.2(5)
C5A C6A N1A I1A 176.1(3)
C3A C2A N1A C6A 0.7(5)
C3A C2A N1A I1A -175.2(3)
