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_7115865
_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         'C28 H34 O2 Se4'
_chemical_formula_sum            'C28 H34 O2 Se4'
_chemical_formula_weight         718.39
_chemical_name_systematic
;
 ? 
;
_chemical_properties_physical    Heat-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-06-16
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.282(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.1478(13)
_cell_length_b                   5.4977(4)
_cell_length_c                   14.5628(9)
_cell_measurement_reflns_used    1795
_cell_measurement_temperature    140.82(10)
_cell_measurement_theta_max      27.8290
_cell_measurement_theta_min      2.2480
_cell_volume                     1451.80(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.82(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9982
_diffrn_measured_fraction_theta_max 0.9982
_diffrn_measurement_details
;
  1 omega   19.00   95.00   1.0000   33.8400
omega____ theta____ kappa____ phi______ frames
    -       27.5074   38.0000 -120.0000 76

  2 omega   -3.00   31.00   1.0000   33.8400
omega____ theta____ kappa____ phi______ frames
    -       27.5074   57.0000 -150.0000 34

  3 omega   83.00  120.00   1.0000   33.8400
omega____ theta____ kappa____ phi______ frames
    -       27.5074  178.0000 -180.0000 37

  4 omega    3.00  107.00   1.0000   33.8400
omega____ theta____ kappa____ phi______ frames
    -       27.5074   38.0000  150.0000 104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0304171000
_diffrn_orient_matrix_UB_12      0.0012514000
_diffrn_orient_matrix_UB_13      -0.0323254000
_diffrn_orient_matrix_UB_21      0.0246592000
_diffrn_orient_matrix_UB_22      0.0038062000
_diffrn_orient_matrix_UB_23      -0.0363998000
_diffrn_orient_matrix_UB_31      0.0004364000
_diffrn_orient_matrix_UB_32      -0.1289528000
_diffrn_orient_matrix_UB_33      -0.0013960000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5218
_diffrn_reflns_theta_full        28.15
_diffrn_reflns_theta_max         28.15
_diffrn_reflns_theta_min         2.25
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.076
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.11248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             708
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane'
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         3152
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0357P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.1051
_reflns_number_gt                1882
_reflns_number_total             3152
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc05439c2.cif
_cod_data_source_block           ssz_ab_ohexdise
_cod_original_cell_volume        1451.79(18)
_cod_database_code               7115865
_chemical_oxdiff_formula         C28H34Se4O2
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32