Methanesulfonyl-Polarized Halogen Bonding Enables Strong Halide Recognition in an Arylethynyl Anion Receptor
Lohrman, Jessica A.; Deng, Chun-Lin; Shear, Trevor A.; Zakharov, Lev; Haley, Michael M.; Johnson, Darren; Chemical Communications  (2019) –; doi:10.1039/C8CC09251F

data_7122854
_publ_section_title
;
 Methanesulfonyl-Polarized Halogen Bonding Enables Strong Halide
 Recognition in an Arylethynyl Anion Receptor
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC09251F
_journal_year                    2019
_chemical_formula_sum            'C24 H18 I3 N O4 S2'
_chemical_formula_weight         829.21
_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_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-09-16 deposited with the CCDC.
2019-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                64.031(4)
_cell_angle_beta                 79.229(4)
_cell_angle_gamma                86.953(4)
_cell_formula_units_Z            2
_cell_length_a                   8.5565(5)
_cell_length_b                   13.3964(8)
_cell_length_c                   13.6335(8)
_cell_measurement_reflns_used    4559
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      66.65
_cell_measurement_theta_min      3.67
_cell_volume                     1379.49(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0714
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13406
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        66.871
_diffrn_reflns_theta_max         66.871
_diffrn_reflns_theta_min         3.667
_diffrn_source                   'Incoatec I\mS'
_exptl_absorpt_coefficient_mu    28.358
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.996
_exptl_crystal_description       cut-block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.924
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0365P)^2^+0.9258P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1037
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3861
_reflns_number_total             4799
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc09251f2.cif
_cod_data_source_block           cu_mh237_0m_a
_cod_database_code               7122854
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.210
_shelx_estimated_absorpt_t_max   0.601
_shelx_res_checksum              23368
_shelx_hkl_checksum              27766