Exploring the simultaneous σ-hole/π-hole bonding characteristics of a Br···π interaction in an ebselen derivative <i>via</i> experimental and theoretical electron-density analysis
Shukla, Rahul; Claiser, Nicolas; Souhassou, Mohamed; Lecomte, Claude; Balkrishna, Shah Jaimin; Kumar, Sangit; Chopra, Deepak; IUCrJ 5 (2018) 647–653; doi:10.1107/S2052252518011041

data_1549881
_publ_section_title
;
 Exploring the simultaneous \s-hole/\p-hole bonding characteristics of a
 Br&#x00B7;&#x00B7;&#x00B7;\p interaction in an ebselen derivative
 <i>via</i> experimental and theoretical electron-density analysis
;
_journal_coeditor_code           LQ5015SUP1
_journal_issue                   5
_journal_name_full               IUCrJ
_journal_page_first              647
_journal_page_last               653
_journal_paper_doi               10.1107/S2052252518011041
_journal_volume                  5
_journal_year                    2018
_chemical_formula_moiety         'C13 H8 Br N O Se'
_chemical_formula_sum            'C13 H8 Br N O Se'
_chemical_formula_weight         353.063
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'MoPro v16                '
_cell_angle_alpha                90.
_cell_angle_beta                 103.676(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.6043(7)
_cell_length_b                   13.4161(13)
_cell_length_c                   11.8847(11)
_cell_measurement_reflns_used    9182
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.42
_cell_measurement_theta_min      2.48
_cell_volume                     1178.10(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement
'SHELXL-2013 (Sheldrick, 2013), MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_av_sigmaI/netI    0.02810
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            323211
_diffrn_reflns_theta_full        37.28
_diffrn_reflns_theta_max         37.28
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    3.498
_exptl_absorpt_correction_T_max  0.390
_exptl_absorpt_correction_T_min  0.275
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Bruker D8 Venture, APEX III (v.2016.5-0)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.991
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.150
_refine_ls_extinction_coef       0.49510
_refine_ls_extinction_method     'Isotropic Gaussian'
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         9660
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.000
_refine_ls_R_factor_all          0.0162
_refine_ls_R_factor_gt           0.0162
_refine_ls_shift/su_max          -0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
          calc w2 = 1/[s^2^(Fo^2^)]
;
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0343
_refine_ls_wR_factor_ref         0.0343
_reflns_number_gt                9660
_reflns_number_total             11835
_reflns_threshold_expression     >3.0sigma(I)
_cod_data_source_file            lq5015.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1549881