2,2'-Bi-1,3-diselenole
Hansen, Karsten; Thorup, Niels; Johannsen, Ib; Bechgaard, Klaus; Acta Crystallographica Section E 63 (2007) o2702–o2703; doi:10.1107/S1600536807018582

data_2213292
_publ_section_title
;
 2,2'-Bi-1,3-diselenole
;
_journal_coeditor_code           EZ2074
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2702
_journal_page_last               o2703
_journal_paper_doi               10.1107/S1600536807018582
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C6 H4 Se4'
_chemical_formula_moiety         'C6 H4 Se4'
_chemical_formula_sum            'C6 H4 Se4'
_chemical_formula_weight         391.93
_chemical_melting_point          406
_chemical_name_common
;
2,2',5,5'-tetraselenafulvalene
;
_chemical_name_systematic
;
2,2'-bi-1,3-diselenole
;
_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
_cell_angle_alpha                105.2450(10)
_cell_angle_beta                 106.3820(10)
_cell_angle_gamma                108.2210(10)
_cell_formula_units_Z            3
_cell_length_a                   8.6303(3)
_cell_length_b                   8.6454(3)
_cell_length_c                   10.4231(3)
_cell_measurement_reflns_used    5298
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.7
_cell_volume                     653.98(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics
;
SHELXTL and PLATON (Spek, 2003)
;
_computing_publication_material
;
SHELXTL and PLATON
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2001)'
_computing_structure_solution    'DIRDIF99 (Beurskens <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \w
_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  0.019
_diffrn_reflns_av_sigmaI/netI    0.024
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7739
_diffrn_reflns_theta_full        28.0
_diffrn_reflns_theta_max         28.0
_diffrn_reflns_theta_min         2.2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    16.749
_exptl_absorpt_correction_T_max  0.262
_exptl_absorpt_correction_T_min  0.170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.985
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.76
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         3143
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.023
_refine_ls_R_factor_gt           0.020
_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^)+(0.03P)^2^+0.1634P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.050
_refine_ls_wR_factor_ref         0.051
_reflns_number_gt                2844
_reflns_number_total             3143
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ez2074.cif
_cod_data_source_block           TSF
_cod_database_code               2213292
_cod_database_fobs_code          2213292