Crystal structures of 2,4,6-triiodobenzonitrile and 2,4,6-triiodophenyl isocyanide
Noland, Wayland E.; Britton, Doyle; Sutton, Gregory K.; Schneerer, Andrew K.; Tritch, Kenneth J.; Acta Crystallographica Section E 74 (2018) 98–102; doi:10.1107/S2056989017018217

data_2242323
_publ_section_title
;
 Crystal structures of 2,4,6-triiodobenzonitrile and 2,4,6-triiodophenyl
 isocyanide
;
_journal_coeditor_code           LH5864
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              98
_journal_page_last               102
_journal_paper_doi               10.1107/S2056989017018217
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C7 H2 I3 N'
_chemical_formula_moiety         'C7 H2 I3 N'
_chemical_formula_sum            'C7 H2 I3 N'
_chemical_formula_weight         480.80
_chemical_melting_point          517
_chemical_name_common            I3CN
_chemical_name_systematic        2,4,6-Triiodobenzonitrile
_space_group_crystal_system      orthorhombic
_space_group_IT_number           74
_space_group_name_Hall           '-I 2b 2'
_space_group_name_H-M_alt        'I m m a'
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0593(4)
_cell_length_b                   10.5346(5)
_cell_length_c                   13.0658(6)
_cell_measurement_reflns_used    2721
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.36
_cell_measurement_theta_min      2.48
_cell_volume                     971.66(8)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX3 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker VENTURE PHOTON-II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8436
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.406
_diffrn_reflns_theta_min         2.484
_exptl_absorpt_coefficient_mu    9.588
_exptl_absorpt_correction_T_max  0.3438
_exptl_absorpt_correction_T_min  0.2810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.287
_exptl_crystal_description       'square bipyramid'
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.598
_refine_ls_extinction_coef       0.00199(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         1303
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.0142
_refine_ls_R_factor_gt           0.0134
_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^)+(0.0078P)^2^+1.2371P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0298
_refine_ls_wR_factor_ref         0.0302
_reflns_number_gt                1261
_reflns_number_total             1303
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5864sup1.cif
_cod_data_source_block           I3CN
_cod_database_code               2242323
_cod_database_fobs_code          2242323
_shelx_estimated_absorpt_t_min   0.392
_shelx_estimated_absorpt_t_max   0.447
_shelx_hkl_checksum              65211
_shelx_res_checksum              52854
_shelxl_version_number           2014/6