A new tecton with parallel halogen-bond donors: a path to supramolecular rectangles.
Wijethunga, Tharanga K.; Đaković, Marijana; Desper, John; Aakeröy, Christer B; Acta crystallographica Section B, Structural science, crystal engineering and materials 73 (2017) 163–167; doi:10.1107/S2052520616016450

data_2311697
_publ_section_title
;
 A new tecton with parallel halogen-bond donors: a path to supramolecular
 rectangles.
;
_journal_issue                   'Pt 2'
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_page_first              163
_journal_page_last               167
_journal_paper_doi               10.1107/S2052520616016450
_journal_volume                  73
_journal_year                    2017
_chemical_formula_moiety         'C18 H8 I2, 2(C10 H8 N4)'
_chemical_formula_sum            'C38 H24 I2 N8'
_chemical_formula_weight         846.45
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'PLATON <TABLE ACC> option'
_cell_angle_alpha                90
_cell_angle_beta                 102.322(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0411(11)
_cell_length_b                   22.6435(11)
_cell_length_c                   9.6728(7)
_cell_measurement_temperature    296(2)
_cell_volume                     3432.5(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.35
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.35
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies, Version 1.171.37.35
;
_computing_molecular_graphics
;
Mercury (Bruno et al., 2002)
;
_computing_publication_material
;
SHELXL-2013 (Sheldrick, 2013) and PLATON (Spek, 2003)
;
_computing_structure_refinement
;
SHELXS-2013 (Sheldrick, 2013)
;
_computing_structure_solution
;
SHELXS-2013 (Sheldrick, 2013)
;
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
;
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
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_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         4.13
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_exptl_absorpt_correction_T_max  0.684
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.343
_exptl_crystal_size_min          0.168
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_refine_ls_number_reflns         5009
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0671
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.0365P)^2^+0.6702P] WHERE P=(FO^2^+2FC^2^)/3'
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_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2311697