Dimensional caging of polyiodides: cation-templated synthesis using bipyridinium salts
García, Marcos D.; Martí-Rujas, Javier; Metrangolo, Pierangelo; Peinador, Carlos; Pilati, Tullio; Resnati, Giuseppe; Terraneo, Giancarlo; Ursini, Maurizio; CrystEngComm 13 (2011) 4411–; doi:10.1039/c0ce00860e

data_7206144
_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+, I5 1-, 0.5(I8 2-)'
_chemical_formula_sum            'C12 H14 I9 N2'
_chemical_formula_weight         1328.35
_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                89.788(6)
_cell_angle_beta                 86.141(7)
_cell_angle_gamma                70.266(6)
_cell_formula_units_Z            2
_cell_length_a                   7.3666(9)
_cell_length_b                   7.5376(9)
_cell_length_c                   26.010(3)
_cell_measurement_reflns_used    9767
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.04
_cell_measurement_theta_min      2.36
_cell_volume                     1356.1(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      295(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            91753
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         33.15
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    10.288
_exptl_absorpt_correction_T_max  0.2464
_exptl_absorpt_correction_T_min  0.1410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    3.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamina
_exptl_crystal_F_000             1154
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.580
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         9911
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0399
_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/[\s^2^(Fo^2^)+(0.0381P)^2^+6.1607P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1182
_reflns_number_gt                6018
_reflns_number_total             9911
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c0ce00860e.txt
_cod_data_source_block           mg69
_cod_original_cell_volume        1356.0(3)
_cod_database_code               7206144