Diiodomethyl-sulfonyl moiety: An unexplored halogen bond-donor motif
Dichiarante, Valentina; Kaiho, Tatsuo; Metrangolo, Pierangelo; Pilati, Tullio; Resnati, Giuseppe; Terraneo, Giancarlo; Ursini, Maurizio; Chemical Communications  (2019) –; doi:10.1039/C9CC01092K

data_7123168
_publ_section_title
;
 Diiodomethyl-sulfonyl moiety: An unexplored halogen bond-donor motif
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC01092K
_journal_year                    2019
_chemical_formula_moiety         'C12 H12 N2, 2(C8 H8 I2 O2 S)'
_chemical_formula_sum            'C28 H28 I4 N2 O4 S2'
_chemical_formula_weight         1028.24
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
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_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_audit_update_record
;
2019-02-04 deposited with the CCDC.    2019-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_b                   5.6825(4)
_cell_length_c                   19.6574(11)
_cell_measurement_reflns_used    6947
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.27
_cell_volume                     1673.89(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
Mercury (Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., 
Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). 
J. Appl. Cryst. 39, 453-457
;
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
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_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_point_group_measured_fraction_full 0.990
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_diffrn_standards_decay_%        0.00
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_exptl_absorpt_process_details
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
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_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.200
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_refine_diff_density_max         1.442
_refine_diff_density_min         -1.932
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         3783
_refine_ls_number_restraints     0
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_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^)+(0.0136P)^2^+16.9765P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
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_reflns_number_gt                2878
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc01092k2.cif
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_cod_database_code               7123168
_shelx_estimated_absorpt_t_min   0.335
_shelx_estimated_absorpt_t_max   0.746
_shelxl_version_number           2013-2
_shelx_res_checksum              17255
_shelx_hkl_checksum              16271