Concomitant but disappearing: two polymorphs of 1,4-bis(tribromomethyl)benzene
Jones, Peter G.; Hopf, Henning; Silaghi, Anamaria; Näther, Christian; Acta Crystallographica Section C 67 (2011) o405–o408; doi:10.1107/S0108270111037930

data_2018247
_publ_section_title
;
 Concomitant but disappearing: two polymorphs of
 1,4-bis(tribromomethyl)benzene
;
_journal_coeditor_code           FA3260
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o405
_journal_page_last               o408
_journal_paper_doi               10.1107/S0108270111037930
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C8 H4 Br6'
_chemical_formula_moiety         'C8 H4 Br6'
_chemical_formula_sum            'C8 H4 Br6'
_chemical_formula_weight         579.57
_chemical_name_systematic
;
1,4-bis(tribromomethyl)benzene
;
_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                 94.486(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.3150(3)
_cell_length_b                   9.8178(4)
_cell_length_c                   9.8398(4)
_cell_measurement_reflns_used    7251
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.7181
_cell_measurement_theta_min      2.9265
_cell_volume                     608.19(5)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2009)'
_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      100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Oxford Xcalibur Eos'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15682
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.79
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    19.762
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.165
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.533
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.864
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         1795
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.864
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0153
_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^)+(0.0111P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0256
_refine_ls_wR_factor_ref         0.0260
_reflns_number_gt                1449
_reflns_number_total             1795
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3260.cif
_cod_data_source_block           Ia
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2018247
_cod_database_fobs_code          2018247