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_7206138
_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         'C24 H14 F8 N2, 2+, 2(I3, 1-)'
_chemical_formula_sum            'C24 H14 F8 I6 N2'
_chemical_formula_weight         1243.77
_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                99.020(3)
_cell_angle_beta                 93.382(3)
_cell_angle_gamma                105.947(3)
_cell_formula_units_Z            1
_cell_length_a                   7.6088(5)
_cell_length_b                   7.6970(5)
_cell_length_c                   14.1513(9)
_cell_measurement_reflns_used    4970
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      24.11
_cell_measurement_theta_min      2.80
_cell_volume                     782.46(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement
'SHELXL-97 (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      297(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX-II CCD area detector'
_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  0.0946
_diffrn_reflns_av_sigmaI/netI    0.0652
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17264
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    6.021
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamina
_exptl_crystal_F_000             562
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.975
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.866
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3776
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.866
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0333P)^2] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0814
_reflns_number_gt                1934
_reflns_number_total             3776
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c0ce00860e.txt
_cod_data_source_block           mg11
_cod_database_code               7206138