1,2-Bis(dibromomethyl)benzene
Fang, Sin-Kai; Lin, Hong-Yi; Chen, Kew-Yu; Acta Crystallographica Section E 68 (2012) o5–; doi:10.1107/S1600536811050616

data_2233072
_publ_section_title
;
 1,2-Bis(dibromomethyl)benzene
;
_journal_coeditor_code           AA2031
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5
_journal_paper_doi               10.1107/S1600536811050616
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C8 H6 Br4'
_chemical_formula_moiety         'C8 H6 Br4'
_chemical_formula_sum            'C8 H6 Br4'
_chemical_formula_weight         421.77
_chemical_name_systematic
;
1,2-Bis(dibromomethyl)benzene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.473(10)
_cell_angle_beta                 97.108(9)
_cell_angle_gamma                90.394(9)
_cell_formula_units_Z            2
_cell_length_a                   7.0222(8)
_cell_length_b                   7.7313(9)
_cell_length_c                   10.5927(12)
_cell_measurement_reflns_used    1856
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      29.0962
_cell_measurement_theta_min      2.7755
_cell_volume                     540.61(11)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.843
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_av_sigmaI/netI    0.1130
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4575
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.16
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    14.833
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.12182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.36
_refine_diff_density_max         1.622
_refine_diff_density_min         -1.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         2469
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1821
_refine_ls_R_factor_gt           0.0907
_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^)+(0.0875P)^2^+18.1246P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2136
_refine_ls_wR_factor_ref         0.2584
_reflns_number_gt                1297
_reflns_number_total             2469
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            aa2031.cif
_cod_data_source_block           I
_cod_database_code               2233072
_cod_database_fobs_code          2233072