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_7115863
_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         'C16 H10 Se4'
_chemical_formula_sum            'C16 H10 Se4'
_chemical_formula_weight         518.08
_chemical_name_systematic
;
 ? 
;
_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     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-07-03
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.639(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.5965(5)
_cell_length_b                   13.4527(7)
_cell_length_c                   5.8626(3)
_cell_measurement_reflns_used    1609
_cell_measurement_temperature    109.16(10)
_cell_measurement_theta_max      65.9160
_cell_measurement_theta_min      3.3070
_cell_volume                     756.55(7)
_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    'J. Appl. Cryst. (2007) 40, 786-790'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      109.16(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9928
_diffrn_measured_fraction_theta_max 0.9928
_diffrn_measurement_details
;
  1 omega  -10.00   89.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       67.3430  -45.0000  -60.0000 99

  2 omega   74.00  105.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -104.0000   60.0000 31

  3 omega   83.00  143.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -65.0000   90.0000 60

  4 omega   74.00  103.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -104.0000  150.0000 29

  5 omega   31.00   70.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -104.0000  150.0000 39

  6 omega   31.00   56.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -104.0000   60.0000 25

  7 omega   32.00   63.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -43.0000  120.0000 31

  8 omega   28.00   55.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       67.3430   45.0000    0.0000 27

  9 omega   91.00  147.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       67.3430   45.0000    0.0000 56

 10 omega  116.00  147.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       67.3430  111.0000  -30.0000 31

 11 omega  123.00  162.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  104.0000  -90.0000 39

 12 omega  101.00  165.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  104.0000 -180.0000 64

 13 omega   96.00  164.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  138.0000 -150.0000 68

 14 omega   87.00  148.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 61

 15 omega   58.00  110.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.6859  178.0000 -180.0000 52

 16 omega   28.00  108.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.6859   38.0000 -150.0000 80

 17 omega   29.00   88.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -32.0000 -150.0000 59

 18 omega   25.00   70.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -32.0000  -90.0000 45

 19 omega  -23.00   22.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.6859   38.0000 -150.0000 45

 20 omega   71.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.6859  178.0000   60.0000 27

 21 omega   32.00  106.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       67.3430   77.0000  150.0000 74

 22 omega  102.00  136.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  104.0000  120.0000 34

 23 omega  148.00  173.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  104.0000  150.0000 25

 24 omega  107.00  136.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  104.0000  150.0000 29

 25 omega   96.00  143.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       67.3430  178.0000  150.0000 47
;
_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      -0.1031628000
_diffrn_orient_matrix_UB_12      0.0771644000
_diffrn_orient_matrix_UB_13      -0.1011580000
_diffrn_orient_matrix_UB_21      -0.1080664000
_diffrn_orient_matrix_UB_22      -0.0828259000
_diffrn_orient_matrix_UB_23      -0.0444156000
_diffrn_orient_matrix_UB_31      -0.0589056000
_diffrn_orient_matrix_UB_32      0.0172577000
_diffrn_orient_matrix_UB_33      0.2385697000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2420
_diffrn_reflns_theta_full        66.19
_diffrn_reflns_theta_max         66.19
_diffrn_reflns_theta_min         5.66
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.485
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_correction_T_min  0.721
_exptl_absorpt_correction_type   gaussian
_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)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.2343
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.1205
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.885
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.885
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0338
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1101
_reflns_number_gt                1229
_reflns_number_total             1316
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc05439c2.cif
_cod_data_source_block           ssz_ab_dise
_cod_original_cell_volume        756.54(7)
_cod_database_code               7115863
_chemical_oxdiff_formula         'C16 H10 Se4'
_reflns_odcompleteness_completeness 97.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97