Atom-Efficient Halogen–Halogen Interactions Assist One-, Two-, and Three-Dimensional Molecular Zippers
John, Athira T.; Narayanasamy, Akshaya; George, Deepu; Hariharan, Mahesh; The Journal of Physical Chemistry C  (2021) –; doi:10.1021/acs.jpcc.1c01724

data_1561874
_publ_section_title
;
 Atom-Efficient Halogen--Halogen Interactions Assist One-, Two-, and
 Three-Dimensional Molecular Zippers
;
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_paper_doi               10.1021/acs.jpcc.1c01724
_journal_year                    2021
_chemical_formula_moiety         'C13 H9 Br2 N O S'
_chemical_formula_sum            'C13 H9 Br2 N O S'
_chemical_formula_weight         387.09
_chemical_name_systematic        NTB2
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                104.639(13)
_cell_angle_beta                 91.864(13)
_cell_angle_gamma                95.118(14)
_cell_formula_units_Z            2
_cell_length_a                   4.0327(18)
_cell_length_b                   9.774(5)
_cell_length_c                   16.841(8)
_cell_measurement_reflns_used    1643
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.72
_cell_measurement_theta_min      2.20
_cell_volume                     638.6(5)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_molecular_graphics    'ORTEP3- 2014.1(Farrugia, 1997) '
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1342
_diffrn_reflns_av_unetI/netI     0.0970
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16425
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.986
_diffrn_reflns_theta_max         24.986
_diffrn_reflns_theta_min         2.165
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    6.495
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_correction_T_min  0.463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.013
_exptl_crystal_density_meas      2.014
_exptl_crystal_density_method    none
_exptl_crystal_description       needle
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2253
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0515
_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^)+(0.0443P)^2^+1.9942P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1477
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1222
_reflns_number_total             2253
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp1c01724_si_002.cif
_cod_data_source_block           NTB2
_cod_database_code               1561874
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.463
_shelx_estimated_absorpt_t_max   0.805
_shelx_res_checksum              9886
_shelx_hkl_checksum              25774