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_2108091
_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(C N S), C H4 O'
_chemical_formula_sum            'C25 H20 I2 N4 O S2'
_chemical_formula_weight         710.37
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_cell_angle_alpha                77.294(4)
_cell_angle_beta                 71.958(4)
_cell_angle_gamma                77.390(4)
_cell_formula_units_Z            2
_cell_length_a                   9.1203(11)
_cell_length_b                   11.3562(14)
_cell_length_c                   13.9355(18)
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.83
_cell_measurement_theta_min      3.12
_cell_volume                     1321.1(3)
_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      100.0
_diffrn_detector_area_resol_mean 10.5
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  'TRIUMPH graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            41885
_diffrn_reflns_theta_full        25.909
_diffrn_reflns_theta_max         25.909
_diffrn_reflns_theta_min         3.117
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.564
_exptl_absorpt_correction_T_max  0.3316
_exptl_absorpt_correction_T_min  0.2515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1059 before and 0.0892 after correction.
The Ratio of minimum to maximum transmission is 0.7584.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.365
_refine_diff_density_min         -2.017
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         5062
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1006P)^2^+3.7977P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1566
_reflns_number_gt                4063
_reflns_number_total             5062
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xm5006sup1.cif
_cod_data_source_block           arc_scn_meoh
_cod_database_code               2108091
_cod_database_fobs_code          2108091
_shelx_estimated_absorpt_t_min   0.700
_shelx_estimated_absorpt_t_max   0.883
_shelx_hkl_checksum              80120
_shelx_res_checksum              87025