Halogen and chalcogen-bonding interactions in sulphur-rich π-electron acceptors
Le Gal, Yann; Colas, Adrien; Barrière, Frédéric; Dorcet, Vincent; Roisnel, Thierry; Lorcy, Dominique; CrystEngComm 21 (2019) 1934–; doi:10.1039/C8CE02046A

data_7232413
_publ_section_title
;
 Halogen and chalcogen-bonding interactions in sulphur-rich \p-electron
 acceptors
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              1934
_journal_paper_doi               10.1039/C8CE02046A
_journal_volume                  21
_journal_year                    2019
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C18 H8 I2 N2 S6'
_chemical_formula_sum            'C18 H8 I2 N2 S6'
_chemical_formula_weight         698.42
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2019-01-14 deposited with the CCDC.    2019-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                117.141(4)
_cell_angle_beta                 95.478(5)
_cell_angle_gamma                100.638(5)
_cell_formula_units_Z            4
_cell_length_a                   12.5260(18)
_cell_length_b                   14.352(2)
_cell_length_c                   14.522(2)
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.30
_cell_measurement_wavelength     0.71073
_cell_volume                     2234.6(6)
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2017)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1050
_diffrn_reflns_av_unetI/netI     0.0758
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            51086
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.073
_exptl_absorpt_coefficient_mu    3.384
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.076
_exptl_crystal_description       stick
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         5.516
_refine_diff_density_min         -3.680
_refine_diff_density_rms         0.325
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         10225
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1793
_refine_ls_R_factor_gt           0.1160
_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^)+(0.1722P)^2^+58.2156P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3164
_refine_ls_wR_factor_ref         0.3626
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6098
_reflns_number_total             10225
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ce02046a1.cif
_cod_data_source_block           compound4c
_cod_depositor_comments
'Adding full bibliography for 7232411--7232414.cif.'
_cod_original_cell_volume        2234.7(6)
_cod_database_code               7232413
_shelx_res_checksum              32575