1,2-Bis(2-bromobenzyl)diselane
Hua, Guoxiong; Fuller, Amy L.; Slawin, Alexandra M. Z.; Woollins, J. Derek; Acta Crystallographica Section E 66 (2010) o2579–; doi:10.1107/S1600536810036676

data_2227239
_publ_section_title
;
 1,2-Bis(2-bromobenzyl)diselane
;
_journal_coeditor_code           BT5357
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2579
_journal_paper_doi               10.1107/S1600536810036676
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C14 H12 Br2 Se2'
_chemical_formula_moiety         'C14 H12 Br2 Se2'
_chemical_formula_sum            'C14 H12 Br2 Se2'
_chemical_formula_weight         497.98
_chemical_name_systematic
;
1,2-Bis(2-bromobenzyl)diselane
;
_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
_cell_angle_alpha                90.0000
_cell_angle_beta                 106.102(6)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.873(3)
_cell_length_b                   9.002(2)
_cell_length_c                   15.714(4)
_cell_measurement_reflns_used    4976
_cell_measurement_temperature    125
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      1.95
_cell_volume                     1477.7(6)
_computing_cell_refinement
'CrystalClear (Rigaku Americas and Rigaku, 2009)'
_computing_data_collection
'CrystalClear (Rigaku Americas and Rigaku, 2009)'
_computing_data_reduction
'CrystalClear (Rigaku Americas and Rigaku, 2009)'
_computing_molecular_graphics
'CrystalStructure (Rigaku Americas and Rigaku, 2010)'
_computing_publication_material
'CrystalStructure (Rigaku Americas and Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      125
_diffrn_detector_area_resol_mean 14.629
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Rigaku Saturn70 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9089
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.407
_exptl_absorpt_correction_T_max  0.392
_exptl_absorpt_correction_T_min  0.153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrystalClear (Rigaku Americas and Rigaku, 2009)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             936.00
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.610
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.216
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2939
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0253P)^2^+2.0566P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0818
_reflns_number_gt                2671
_reflns_number_total             3124
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            bt5357.cif
_cod_data_source_block           I
_cod_original_cell_volume        1477.9(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2227239
_cod_database_fobs_code          2227239