Diselenolodiselenole: a selenium containing fused heterocycle for conjugated systems
Anjan Bedi; Sashi Debnath; Sanjio S. Zade; Chem.Commun. 50 (2014) 13454–; doi:10.1039/C4cc05439C

data_7115864
_publ_section_title
;
 Diselenolodiselenole: a selenium containing fused heterocycle for
 conjugated systems
;
_journal_name_full               Chem.Commun.
_journal_page_first              13454
_journal_paper_doi               10.1039/C4cc05439C
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C12 H6 S2 Se4'
_chemical_formula_sum            'C12 H6 S2 Se4'
_chemical_formula_weight         530.15
_chemical_name_systematic
; 
 ? 
;
_chemical_properties_physical    Heat-sensitive
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.535(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.5589(15)
_cell_length_b                   11.0932(5)
_cell_length_c                   5.5670(3)
_cell_measurement_reflns_used    1040
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.1260
_cell_measurement_theta_min      2.0110
_cell_volume                     1515.17(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1339
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    9.938
_exptl_absorpt_correction_T_max  0.452
_exptl_absorpt_correction_T_min  0.231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-2008'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_F_000             984
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.787
_refine_diff_density_min         -1.091
_refine_diff_density_rms         0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1339
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0495
_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^)+(0.0791P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1373
_reflns_number_gt                1082
_reflns_number_total             1339
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc05439c2.cif
_cod_data_source_block           ssz_ab_thdise
_cod_original_cell_volume        1515.16(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7115864