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_7122855
_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 H20 Br I2 N O5 S2'
_chemical_formula_weight         800.24
_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
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-10-27 deposited with the CCDC.
2019-01-16 downloaded from the CCDC.
;
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_cell_angle_gamma                86.064(4)
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_cell_measurement_temperature    173(2)
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_cell_measurement_theta_min      3.48
_cell_volume                     1367.89(12)
_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_theta_min         2.541
_diffrn_source                   'Incoatec I\mS'
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0358P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                3717
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc09251f2.cif
_cod_data_source_block           cu_dwj245_0m_a
_cod_database_code               7122855
_shelx_shelxl_version_number     2017/1
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