2,2,5,5-Tetramethyl-1,6-diphenyl-7,8-diselenabicyclo[4.1.1]octane 7,8-dioxide
Meng-Xin Ding; Bing Ma; Ran Zhu; Hai-Tao Sha; Ji Shao; Xin Sheng; Acta Crystallographica Section E 60 (2004) o1458–o1459; doi:10.1107/S1600536804018392

data_2204224
_publ_section_title
;
 2,2,5,5-Tetramethyl-1,6-diphenyl-7,8-diselenabicyclo[4.1.1]octane
 7,8-dioxide
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1458
_journal_page_last               o1459
_journal_paper_doi               10.1107/S1600536804018392
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C22 H26 O2 Se2'
_chemical_formula_moiety         'C22 H26 O2 Se2'
_chemical_formula_sum            'C22 H26 O2 Se2'
_chemical_formula_weight         480.35
_chemical_melting_point          170
_chemical_name_systematic
;
2,2,5,5-Tetramethyl-1,6-diphenyl-7,8-diselenabicyclo[4.1.1]octane 7,8-dioxide
;
_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                90.00
_cell_angle_beta                 103.43(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1930(18)
_cell_length_b                   17.752(4)
_cell_length_c                   12.779(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      10
_cell_volume                     2028.4(8)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0651
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4203
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.659
_exptl_absorpt_correction_T_max  0.334
_exptl_absorpt_correction_T_min  0.279
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.047
_refine_diff_density_min         -1.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3951
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.14P)^2^+4P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1941
_refine_ls_wR_factor_ref         0.2348
_reflns_number_gt                2764
_reflns_number_total             3951
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su6120.cif
_cod_data_source_block           I
_cod_original_cell_volume        2028.4(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2204224
_cod_database_fobs_code          2204224