1,2-Bis(4-nitrobenzyl)diselane
Zhou, Hua; Ou, Shi-Yi; Yan, Ri-An; Wu, Jian-Zhong; Acta Crystallographica Section E 67 (2011) o1938–; doi:10.1107/S1600536811025736

data_2231093
_publ_section_title
;
 1,2-Bis(4-nitrobenzyl)diselane
;
_journal_coeditor_code           FY2016
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1938
_journal_paper_doi               10.1107/S1600536811025736
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C14 H12 N2 O4 Se2'
_chemical_formula_moiety         'C14 H12 N2 O4 Se2'
_chemical_formula_sum            'C14 H12 N2 O4 Se2'
_chemical_formula_weight         430.18
_chemical_name_systematic
;
1,2-Bis(4-nitrobenzyl)diselane
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.88324(14)
_cell_length_b                   14.3571(3)
_cell_length_c                   18.3012(4)
_cell_measurement_reflns_used    2222
_cell_measurement_temperature    295.65
_cell_measurement_theta_max      62.6632
_cell_measurement_theta_min      3.0755
_cell_volume                     1545.83(6)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2010)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2010)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2010)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295.65
_diffrn_detector_area_resol_mean 16.0288
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Agilent Xcalibur Gemini Ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3179
_diffrn_reflns_theta_full        62.75
_diffrn_reflns_theta_max         62.75
_diffrn_reflns_theta_min         5.73
_exptl_absorpt_coefficient_mu    6.166
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2010)
;
_exptl_crystal_colour            'metallic yellow'
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.501
_refine_ls_abs_structure_details 'Flack (1983), 659 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2098
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0800P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1005
_reflns_number_gt                2015
_reflns_number_total             2098
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fy2016.cif
_cod_data_source_block           I
_cod_database_code               2231093
_cod_database_fobs_code          2231093