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_4128944
_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         'C15 H11 Br2 N O2'
_chemical_formula_sum            'C15 H11 Br2 N O2'
_chemical_formula_weight         397.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 91.026(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.102(2)
_cell_length_b                   6.967(2)
_cell_length_c                   10.962(3)
_cell_measurement_reflns_used    352
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.92
_cell_measurement_theta_min      3.47
_cell_volume                     695.0(3)
_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 0.991
_diffrn_measured_fraction_theta_max 0.905
_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  0.0995
_diffrn_reflns_av_unetI/netI     0.1172
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3170
_diffrn_reflns_point_group_measured_fraction_full 0.552
_diffrn_reflns_point_group_measured_fraction_max 0.543
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         3.465
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    5.832
_exptl_absorpt_correction_T_max  0.759
_exptl_absorpt_correction_T_min  0.335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.897
_exptl_crystal_density_meas      1.897
_exptl_crystal_density_method    NONE
_exptl_crystal_description       needle
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.12(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1485
_refine_ls_number_restraints     124
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.1451
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0835P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1381
_refine_ls_wR_factor_ref         0.1891
_reflns_Friedel_coverage         0.104
_reflns_Friedel_fraction_full    0.122
_reflns_Friedel_fraction_max     0.112
_reflns_number_gt                671
_reflns_number_total             1485
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b13754_si_002.cif
_cod_data_source_block           NIBr2_Pr
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4128944
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.335
_shelx_estimated_absorpt_t_max   0.759
_shelx_res_checksum              14878
_shelx_hkl_checksum              63917