#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:24:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180392 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/61/7206142.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_7206142
loop_
_publ_author_name
'García, Marcos D.'
'Martí-Rujas, Javier'
'Metrangolo, Pierangelo'
'Peinador, Carlos'
'Pilati, Tullio'
'Resnati, Giuseppe'
'Terraneo, Giancarlo'
'Ursini, Maurizio'
_publ_section_title
;
 Dimensional caging of polyiodides: cation-templated synthesis using
 bipyridinium salts
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              4411
_journal_paper_doi               10.1039/c0ce00860e
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C12 H14 N2 2+, 2(I3 1-), 0.5(I2)'
_chemical_formula_sum            'C12 H14 I7 N2'
_chemical_formula_weight         1074.55
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.800(16)
_cell_angle_beta                 99.824(17)
_cell_angle_gamma                102.526(17)
_cell_formula_units_Z            2
_cell_length_a                   7.2715(8)
_cell_length_b                   12.4980(16)
_cell_length_c                   14.3479(18)
_cell_measurement_reflns_used    7608
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.29
_cell_measurement_theta_min      2.96
_cell_volume                     1194.8(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, L.J. (1997) Jour. Appl. Cryst. 30, 565)
Mercury (Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E.,
Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006).
J. Appl. Cryst. 39, 453-457
;
_computing_publication_material  SHELXTL
_computing_structure_refinement
'SHELXL (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)'
_computing_structure_solution
;
SIR2002 (Burla, M. C., Camalli, M., Carrozzini, B., Cascarano, G. L.,
Giacovazzo, C., Polidori, G. & Spagna, R. (2003).
J. Appl. Cryst. 36, 1103.)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16861
_diffrn_reflns_theta_full        29.50
_diffrn_reflns_theta_max         29.50
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    9.088
_exptl_absorpt_correction_T_max  0.2674
_exptl_absorpt_correction_T_min  0.1894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.987
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       table
_exptl_crystal_F_000             942
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.487
_refine_diff_density_min         -1.352
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         6586
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0220P)²+2.9349P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0791
_reflns_number_gt                4744
_reflns_number_total             6586
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c0ce00860e.txt
_cod_data_source_block           mg62
_cod_database_code               7206142
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.23863(5) 0.91060(3) 0.07118(3) 0.05653(9) Uani 1 1 d . . .
I2 I 0.35515(6) 1.15923(3) 0.13341(4) 0.07784(13) Uani 1 1 d . . .
I3 I 0.11420(6) 0.65723(3) -0.00510(3) 0.07386(12) Uani 1 1 d . . .
I4 I 0.29280(6) 1.14237(4) 0.44320(3) 0.07572(12) Uani 1 1 d . . .
I5 I 0.15464(5) 0.90251(3) 0.39427(3) 0.06196(10) Uani 1 1 d . . .
I6 I 0.01697(6) 0.63844(4) 0.35700(4) 0.07841(13) Uani 1 1 d . . .
I7A I 0.35484(12) 0.46189(6) 0.54579(5) 0.0920(3) Uani 0.6655(12) 1 d P . .
I7B I 0.3592(2) 0.54676(10) 0.46053(10) 0.0790(5) Uani 0.3345(12) 1 d P . .
N1 N 0.5419(6) 0.5872(4) 0.1723(3) 0.0558(10) Uani 1 1 d . . .
N2 N 0.8461(6) 1.1849(4) 0.2839(3) 0.0558(10) Uani 1 1 d . . .
C1 C 0.4598(8) 0.6532(5) 0.2299(4) 0.0682(15) Uani 1 1 d . . .
H1 H 0.3634 0.6190 0.2565 0.082 Uiso 1 1 calc R . .
C2 C 0.5129(8) 0.7701(5) 0.2512(4) 0.0630(13) Uani 1 1 d . . .
H2 H 0.4523 0.8143 0.2916 0.076 Uiso 1 1 calc R . .
C3 C 0.6574(6) 0.8233(4) 0.2127(3) 0.0465(10) Uani 1 1 d . . .
C4 C 0.7396(8) 0.7525(4) 0.1521(4) 0.0582(12) Uani 1 1 d . . .
H4 H 0.8348 0.7844 0.1237 0.070 Uiso 1 1 calc R . .
C5 C 0.6819(8) 0.6356(5) 0.1336(4) 0.0625(13) Uani 1 1 d . . .
H5 H 0.7403 0.5892 0.0938 0.075 Uiso 1 1 calc R . .
C6 C 0.7210(6) 0.9494(4) 0.2367(3) 0.0465(10) Uani 1 1 d . . .
C7 C 0.7011(8) 1.0195(5) 0.3239(4) 0.0617(13) Uani 1 1 d . . .
H7 H 0.6440 0.9871 0.3672 0.074 Uiso 1 1 calc R . .
C8 C 0.7656(9) 1.1365(5) 0.3465(4) 0.0702(15) Uani 1 1 d . . .
H8 H 0.7537 1.1832 0.4057 0.084 Uiso 1 1 calc R . .
C9 C 0.8631(8) 1.1197(5) 0.1990(4) 0.0625(13) Uani 1 1 d . . .
H9 H 0.9162 1.1543 0.1558 0.075 Uiso 1 1 calc R . .
C10 C 0.8041(8) 1.0023(4) 0.1737(4) 0.0576(12) Uani 1 1 d . . .
H10 H 0.8194 0.9577 0.1143 0.069 Uiso 1 1 calc R . .
C11 C 0.9121(11) 1.3107(5) 0.3090(5) 0.087(2) Uani 1 1 d . . .
H11A H 0.8801 1.3453 0.3697 0.130 Uiso 0.50 1 calc PR . .
H11B H 0.8493 1.3346 0.2565 0.130 Uiso 0.50 1 calc PR . .
H11C H 1.0501 1.3343 0.3170 0.130 Uiso 0.50 1 calc PR . .
H11D H 0.9729 1.3308 0.2591 0.130 Uiso 0.50 1 calc PR . .
H11E H 1.0037 1.3415 0.3723 0.130 Uiso 0.50 1 calc PR . .
H11F H 0.8029 1.3419 0.3118 0.130 Uiso 0.50 1 calc PR . .
C12 C 0.4849(9) 0.4616(5) 0.1543(5) 0.0781(17) Uani 1 1 d . . .
H12A H 0.5517 0.4261 0.1083 0.117 Uiso 0.50 1 calc PR . .
H12B H 0.3474 0.4318 0.1270 0.117 Uiso 0.50 1 calc PR . .
H12C H 0.5184 0.4450 0.2157 0.117 Uiso 0.50 1 calc PR . .
H12D H 0.3933 0.4425 0.1924 0.117 Uiso 0.50 1 calc PR . .
H12E H 0.5976 0.4368 0.1737 0.117 Uiso 0.50 1 calc PR . .
H12F H 0.4266 0.4236 0.0849 0.117 Uiso 0.50 1 calc PR . .
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'
I I -0.4742 1.8119 '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
I2 I1 I3 176.457(18) . . ?
I4 I5 I6 175.516(17) . . ?
C1 N1 C5 119.7(5) . . ?
C1 N1 C12 119.9(5) . . ?
C5 N1 C12 120.4(5) . . ?
C9 N2 C8 120.4(5) . . ?
C9 N2 C11 119.6(5) . . ?
C8 N2 C11 120.0(5) . . ?
N1 C1 C2 121.8(5) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C1 C2 C3 120.2(5) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 116.9(5) . . ?
C4 C3 C6 121.8(4) . . ?
C2 C3 C6 121.2(4) . . ?
C5 C4 C3 120.6(5) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
N1 C5 C4 120.9(5) . . ?
N1 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C7 C6 C10 117.7(5) . . ?
C7 C6 C3 120.6(4) . . ?
C10 C6 C3 121.7(4) . . ?
C8 C7 C6 119.9(5) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
N2 C8 C7 120.9(5) . . ?
N2 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
N2 C9 C10 121.1(5) . . ?
N2 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C9 C10 C6 120.1(5) . . ?
C9 C10 H10 120.0 . . ?
C6 C10 H10 120.0 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C11 H11D 109.5 . . ?
H11A C11 H11D 141.1 . . ?
H11B C11 H11D 56.3 . . ?
H11C C11 H11D 56.3 . . ?
N2 C11 H11E 109.5 . . ?
H11A C11 H11E 56.3 . . ?
H11B C11 H11E 141.1 . . ?
H11C C11 H11E 56.3 . . ?
H11D C11 H11E 109.5 . . ?
N2 C11 H11F 109.5 . . ?
H11A C11 H11F 56.3 . . ?
H11B C11 H11F 56.3 . . ?
H11C C11 H11F 141.1 . . ?
H11D C11 H11F 109.5 . . ?
H11E C11 H11F 109.5 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C12 H12D 109.5 . . ?
H12A C12 H12D 141.1 . . ?
H12B C12 H12D 56.3 . . ?
H12C C12 H12D 56.3 . . ?
N1 C12 H12E 109.5 . . ?
H12A C12 H12E 56.3 . . ?
H12B C12 H12E 141.1 . . ?
H12C C12 H12E 56.3 . . ?
H12D C12 H12E 109.5 . . ?
N1 C12 H12F 109.5 . . ?
H12A C12 H12F 56.3 . . ?
H12B C12 H12F 56.3 . . ?
H12C C12 H12F 141.1 . . ?
H12D C12 H12F 109.5 . . ?
H12E C12 H12F 109.5 . . ?
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
I1 I2 2.8902(7) . ?
I1 I3 2.9483(8) . ?
I4 I5 2.8048(8) . ?
I5 I6 3.1084(8) . ?
I7A I7A 2.7936(18) 2_666 ?
I7B I7B 2.787(3) 2_666 ?
N1 C1 1.323(7) . ?
N1 C5 1.345(7) . ?
N1 C12 1.476(7) . ?
N2 C9 1.324(7) . ?
N2 C8 1.348(7) . ?
N2 C11 1.468(7) . ?
C1 C2 1.366(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.391(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.382(6) . ?
C3 C6 1.473(7) . ?
C4 C5 1.370(7) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.382(6) . ?
C6 C10 1.392(6) . ?
C7 C8 1.369(8) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.368(7) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 H11D 0.9600 . ?
C11 H11E 0.9600 . ?
C11 H11F 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 H12D 0.9600 . ?
C12 H12E 0.9600 . ?
C12 H12F 0.9600 . ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 0.2(9) . . . . ?
C12 N1 C1 C2 177.8(5) . . . . ?
N1 C1 C2 C3 -0.3(9) . . . . ?
C1 C2 C3 C4 0.9(8) . . . . ?
C1 C2 C3 C6 -178.3(5) . . . . ?
C2 C3 C4 C5 -1.3(8) . . . . ?
C6 C3 C4 C5 177.8(5) . . . . ?
C1 N1 C5 C4 -0.7(8) . . . . ?
C12 N1 C5 C4 -178.3(5) . . . . ?
C3 C4 C5 N1 1.3(8) . . . . ?
C4 C3 C6 C7 -153.4(5) . . . . ?
C2 C3 C6 C7 25.7(7) . . . . ?
C4 C3 C6 C10 26.1(7) . . . . ?
C2 C3 C6 C10 -154.8(5) . . . . ?
C10 C6 C7 C8 -1.2(8) . . . . ?
C3 C6 C7 C8 178.3(5) . . . . ?
C9 N2 C8 C7 0.4(8) . . . . ?
C11 N2 C8 C7 179.2(6) . . . . ?
C6 C7 C8 N2 1.0(9) . . . . ?
C8 N2 C9 C10 -1.5(8) . . . . ?
C11 N2 C9 C10 179.6(5) . . . . ?
N2 C9 C10 C6 1.2(8) . . . . ?
C7 C6 C10 C9 0.2(8) . . . . ?
C3 C6 C10 C9 -179.4(5) . . . . ?
