Experimental investigation of halogen-bond hard–soft acid–base complementarity
Riel, Asia Marie S.; Jessop, Morly J.; Decato, Daniel A.; Massena, Casey J.; Nascimento, Vinicius R.; Berryman, Orion B.; Acta Crystallographica Section B 73 (2017) 203–209; doi:10.1107/S2052520617001809

data_2108093
_publ_section_title
;
 Experimental investigation of halogen-bond hard--soft acid--base
 complementarity
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              203
_journal_page_last               209
_journal_paper_doi               10.1107/S2052520617001809
_journal_volume                  73
_journal_year                    2017
_chemical_formula_moiety         'C22 H16 I2 N2, 2(I3)'
_chemical_formula_sum            'C22 H16 I8 N2'
_chemical_formula_weight         1323.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_cell_angle_alpha                90
_cell_angle_beta                 93.424(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3983(4)
_cell_length_b                   10.4370(5)
_cell_length_c                   41.8567(18)
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    100
_cell_measurement_theta_max      58.891
_cell_measurement_theta_min      4.232
_cell_volume                     3226.2(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.5
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       'Fixed Chi Three-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Duo'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            26322
_diffrn_reflns_theta_full        59.044
_diffrn_reflns_theta_max         59.044
_diffrn_reflns_theta_min         2.115
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    60.496
_exptl_absorpt_correction_T_max  0.0974
_exptl_absorpt_correction_T_min  0.0101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1487 before and 0.0779 after correction.
The Ratio of minimum to maximum transmission is 0.1037.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.725
_exptl_crystal_description       plate
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.045
_refine_diff_density_min         -0.637
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4551
_refine_ls_number_restraints     198
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0517P)^2^+12.8486P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1086
_reflns_number_gt                3685
_reflns_number_total             4551
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xm5006sup1.cif
_cod_data_source_block           arc_3i
_cod_database_code               2108093
_cod_database_fobs_code          2108093
_shelx_estimated_absorpt_t_min   0.014
_shelx_estimated_absorpt_t_max   0.152
_shelx_hkl_checksum              12797
_shelx_res_checksum              75473