Anomalous Halogen-Halogen Interaction Assists Radial Chromophoric Assembly.
Niyas, M. A.; Ramakrishnan, Remya; Vijay, Vishnu; Sebastian, Ebin; Hariharan, Mahesh; Journal of the American Chemical Society 141 (2019) 4536–4540; doi:10.1021/jacs.8b13754

data_4128943
_publ_section_title
;
 Anomalous Halogen-Halogen Interaction Assists Radial Chromophoric
 Assembly.
;
_journal_issue                   11
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4536
_journal_page_last               4540
_journal_paper_doi               10.1021/jacs.8b13754
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C24 H22 Br N O2'
_chemical_formula_sum            'C24 H22 Br N O2'
_chemical_formula_weight         436.33
_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-2017/1
_cell_angle_alpha                74.124(3)
_cell_angle_beta                 89.573(4)
_cell_angle_gamma                65.840(4)
_cell_formula_units_Z            2
_cell_length_a                   8.5392(11)
_cell_length_b                   8.8043(11)
_cell_length_c                   15.5739(19)
_cell_measurement_reflns_used    4022
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.53
_cell_measurement_theta_min      2.60
_cell_volume                     1020.2(2)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_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  0.0429
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20188
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.602
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.034
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_meas      1.420
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         3591
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0470
_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^)+(0.0352P)^2^+1.0187P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1183
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2508
_reflns_number_total             3591
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b13754_si_002.cif
_cod_data_source_block           NIBr
_cod_database_code               4128943
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.687
_shelx_estimated_absorpt_t_max   0.822
_shelx_res_checksum              23967
_shelx_hkl_checksum              21080