Bromine–bromine interactions in the packing of <i>cis</i>,<i>trans</i>,<i>cis</i>-1,2,3,4-tetrakis(bromomethyl)cyclobutane
Kelch, André; Dix, Ina; Hopf, Henning; Jones, Peter G.; Acta Crystallographica Section C 69 (2013) 627–629; doi:10.1107/S0108270113010597

data_2018963
_publ_section_title
;
 Bromine--bromine interactions in the packing of
 <i>cis</i>,<i>trans</i>,<i>cis</i>-1,2,3,4-tetrakis(bromomethyl)cyclobutane
;
_journal_coeditor_code           GZ3236
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              627
_journal_page_last               629
_journal_paper_doi               10.1107/S0108270113010597
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C8 H12 Br4'
_chemical_formula_moiety         'C8 H12 Br4'
_chemical_formula_sum            'C8 H12 Br4'
_chemical_formula_weight         427.82
_chemical_name_systematic
;
<i>cis</i>,<i>trans</i>,<i>cis</i>-1,2,3,4-Tetrakis(bromomethyl)cyclobutane
;
_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                 110.70(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.410(4)
_cell_length_b                   9.742(4)
_cell_length_c                   8.640(3)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      10
_cell_volume                     583.4(5)
_computing_cell_refinement       'DIF4 (Stoe & Cie, 1992)'
_computing_data_collection       'DIF4 (Stoe & Cie, 1992)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1992)'
_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      143(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe STADI-4'
_diffrn_measurement_method       '\w and \q scans'
_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  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2736
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    13.745
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.567
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XPREP; Siemens, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.063
_refine_diff_density_min         -0.854
_refine_ls_extinction_coef       0.0219(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1344
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0439P)^2^+0.5416P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0891
_reflns_number_gt                1153
_reflns_number_total             1344
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gz3236.cif
_cod_data_source_block           I
_cod_original_cell_volume        583.5(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2018963
_cod_database_fobs_code          2018963