Halogen bonding of N-bromosuccinimide by grinding
Mavračić, Juraj; Cinčić, Dominik; Kaitner, Branko; CrystEngComm 18 (2016) 3343–; doi:10.1039/C6CE00638H

data_7224964
_publ_section_title
;
 Halogen bonding of N-bromosuccinimide by grinding
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3343
_journal_paper_doi               10.1039/C6CE00638H
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C10 H8 N2, 2(C4 H4 Br N O2)'
_chemical_formula_sum            'C18 H16 Br2 N4 O4'
_chemical_formula_weight         512.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-04-13 deposited with the CCDC.
2016-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.975(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.0130(10)
_cell_length_b                   4.8573(2)
_cell_length_c                   18.3684(7)
_cell_measurement_reflns_used    4867
_cell_measurement_temperature    295
_cell_measurement_theta_max      36
_cell_measurement_theta_min      4
_cell_volume                     2000.49(15)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur CCD
diffractometer
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_unetI/netI     0.1306
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16541
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         4.210
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.084
_exptl_absorpt_correction_T_max  0.70498
_exptl_absorpt_correction_T_min  0.19176
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'N.W. Alcock (1970). Cryst. Computing, p271'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_description       needle
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.69
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.705
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4177
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.705
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0328
_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^)+(0.0197P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0482
_refine_ls_wR_factor_ref         0.0522
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1958
_reflns_number_total             4177
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00638h2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7224964--7224965.cif.'
_cod_database_code               7224964
_shelxl_version_number           2013-4
_shelx_res_checksum              4292