Mutual induced coordination in halogen-bonded anionic assemblies with (6,3) cation-templated topologies.
Metrangolo, Pierangelo; Meyer, Frank; Pilati, Tullio; Resnati, Giuseppe; Terraneo, Giancarlo; Chemical communications (Cambridge, England)  (2008) 1635–1637; doi:10.1039/b716879a

data_7103024
_publ_section_title
;
 Mutual induced coordination in halogen-bonded anionic assemblies with
 (6,3) cation-templated topologies.
;
_journal_issue                   14
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1635
_journal_page_last               1637
_journal_paper_doi               10.1039/b716879a
_journal_year                    2008
_chemical_formula_moiety
'2(C16 H36 N 1+), 2(C6 F3 I3), C H2 Cl2, 2(I 1-)'
_chemical_formula_sum            'C45 H74 Cl2 F6 I8 N2'
_chemical_formula_weight         1843.16
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.03(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.983(3)
_cell_length_b                   16.974(4)
_cell_length_c                   16.379(4)
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      31.718
_cell_measurement_theta_min      2.162
_cell_volume                     3149.4(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
'ORTEP-III (Burnett and Johnson, 1996), Mercury 1.4, CCDC'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
M.C. Burla, M. Camalli, B. Carrozzini, G.L. Cascarano, C. Giacovazzo,
G. Polidori, R. Spagna (2003).
SIR2002: the program. J. Appl. Cryst. 36,1103
;
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\w and \f 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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29255
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         31.82
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    4.071
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.541207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 1997'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.944
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'elongated prism'
_exptl_crystal_F_000             1740
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.326
_refine_diff_density_min         -1.751
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         10518
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0530P)^2^+3.3945P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.0973
_reflns_number_gt                9029
_reflns_number_total             10518
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b716879a.txt
_cod_data_source_block           re181lt
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7103024