A new polymorph of 1,4-dibromo-2,5-dimethylbenzene: H···Br and Br···π <i>versus</i> Br···Br interactions
Jones, Peter G.; Kuś, Piotr; Acta Crystallographica Section C 67 (2011) o131–o133; doi:10.1107/S0108270111008742

data_2018032
_publ_section_title
;
 A new polymorph of 1,4-dibromo-2,5-dimethylbenzene:
 H&#x00B7;&#x00B7;&#x00B7;Br and Br&#x00B7;&#x00B7;&#x00B7;\p
 <i>versus</i> Br&#x00B7;&#x00B7;&#x00B7;Br interactions
;
_journal_coeditor_code           GD3380
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o131
_journal_page_last               o133
_journal_paper_doi               10.1107/S0108270111008742
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C8 H8 Br2'
_chemical_formula_moiety         'C8 H8 Br2'
_chemical_formula_sum            'C8 H8 Br2'
_chemical_formula_weight         263.96
_chemical_name_systematic
;
1,4-dibromo-2,5-dimethylbenzene
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.134(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.2597(6)
_cell_length_b                   10.4820(11)
_cell_length_c                   6.4281(6)
_cell_measurement_reflns_used    5832
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      3.20
_cell_volume                     417.53(7)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0119
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7909
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.49
_diffrn_reflns_theta_min         3.75
_exptl_absorpt_coefficient_mu    9.627
_exptl_absorpt_correction_T_max  0.3913
_exptl_absorpt_correction_T_min  0.2924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.100
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             252
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.463
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         1269
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0187
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0241P)^2^+0.4037P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0504
_refine_ls_wR_factor_ref         0.0508
_reflns_number_gt                1214
_reflns_number_total             1269
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3380.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2018032
_cod_database_fobs_code          2018032