Thienopentathiepine: a sulfur containing fused heterocycle for conjugated systems and their electrochemical polymerization
Debnath, Sashi; Bedi, Anjan; Zade, Sanjio S.; Polym. Chem. 6 (2015) 7658–; doi:10.1039/C5PY01133G

data_1532509
_publ_section_title
;
 Thienopentathiepine: a sulfur containing fused heterocycle for conjugated
 systems and their electrochemical polymerization
;
_journal_issue                   44
_journal_name_full               'Polym. Chem.'
_journal_page_first              7658
_journal_paper_doi               10.1039/C5PY01133G
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C12 H6 S6 Se2'
_chemical_formula_sum            'C12 H6 S6 Se2'
_chemical_formula_weight         500.45
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-02-13
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_audit_update_record
;
2015-02-17 deposited with the CCDC.
2015-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.5074(3)
_cell_length_b                   8.21747(13)
_cell_length_c                   23.5969(4)
_cell_measurement_reflns_used    16105
_cell_measurement_temperature    295.16(10)
_cell_measurement_theta_max      66.2240
_cell_measurement_theta_min      3.7270
_cell_volume                     3200.90(9)
_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      air
_diffrn_ambient_temperature      295.16(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9972
_diffrn_measured_fraction_theta_max 0.9972
_diffrn_measurement_details
;
  1 omega    5.00   94.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9359   57.0000  -30.0000 89

  2 omega  101.00  127.00   1.0000    1.5300
omega____ theta____ kappa____ phi______ frames
    -       67.4680  111.0000  -60.0000 26

  3 omega  102.00  143.00   1.0000    1.5300
omega____ theta____ kappa____ phi______ frames
    -       67.4680  111.0000  -30.0000 41

  4 omega  136.00  178.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  138.0000  -60.0000 42

  5 omega  134.00  170.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000   54.0000  -90.0000 36

  6 omega  132.00  157.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000   21.0000    0.0000 25

  7 omega  116.00  142.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000   32.0000  -30.0000 26

  8 omega  100.00  149.00   1.0000    1.5300
omega____ theta____ kappa____ phi______ frames
    -       67.4680  111.0000  -90.0000 49

  9 omega   90.00  116.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  138.0000  -60.0000 26

 10 omega   74.00  143.00   1.0000    1.5300
omega____ theta____ kappa____ phi______ frames
    -       67.4680   61.0000  -90.0000 69

 11 omega   73.00   99.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000   32.0000  -30.0000 26

 12 omega   68.00  114.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000   54.0000  -90.0000 46

 13 omega   56.00  101.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -21.0000 -180.0000 45

 14 omega   70.00  142.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -65.0000 -120.0000 72

 15 omega  100.00  132.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -89.0000  -30.0000 32

 16 omega   91.00  142.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   30.0000 51

 17 omega  152.00  177.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -11.0000   90.0000 25

 18 omega  118.00  163.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  104.0000   90.0000 45

 19 omega  140.00  171.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  138.0000  120.0000 31

 20 omega  123.00  149.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  138.0000  150.0000 26

 21 omega   87.00  113.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  138.0000  150.0000 26

 22 omega   47.00  146.00   1.0000    1.5300
omega____ theta____ kappa____ phi______ frames
    -       67.4680   45.0000   30.0000 99

 23 omega   71.00  105.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -54.0000   30.0000 34

 24 omega   91.00  119.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   60.0000 28

 25 omega   92.00  156.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -89.0000   90.0000 64

 26 omega   95.00  120.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -125.0000   24.0180 25

 27 omega   86.00  115.00   1.0000    1.5300
omega____ theta____ kappa____ phi______ frames
    -       67.4680 -111.0000  120.0000 29

 28 omega   69.00   94.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -43.0000   60.0000 25

 29 omega   57.00   82.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -89.0000  -30.0000 25

 30 omega   71.00   97.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -65.0000  -30.0000 26

 31 omega   79.00  105.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -74.0000 -106.3981 26

 32 omega   74.00  100.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -89.0000 -150.0000 26

 33 omega   72.00  103.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -104.0000 -150.0000 31

 34 omega   70.00   96.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -150.0000 26

 35 omega   57.00   90.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000 -136.7451 33

 36 omega   56.00  103.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000  -99.8572 47

 37 omega   53.00   79.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -43.0000  -90.0000 26

 38 omega   42.00   68.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -74.0000 -106.3981 26

 39 omega   47.00  110.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -104.0000 -120.0000 63

 40 omega   33.00   90.00   1.0000    1.5300
omega____ theta____ kappa____ phi______ frames
    -       67.4680  -30.0000  -30.0000 57

 41 omega   44.00   80.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9359  -99.0000    0.0000 36

 42 omega   35.00  102.00   1.0000    1.5300
omega____ theta____ kappa____ phi______ frames
    -       67.4680 -111.0000   90.0000 67

 43 omega   42.00  109.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -104.0000   90.0000 67

 44 omega   39.00   91.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -32.0000  120.0000 52

 45 omega   55.00   80.00   1.0000    1.5300
omega____ theta____ kappa____ phi______ frames
    -       67.4680   45.0000  120.0000 25

 46 omega   33.00   78.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9359   57.0000   90.0000 45

 47 omega   48.00  143.00   1.0000    1.5300
omega____ theta____ kappa____ phi______ frames
    -       67.4680   61.0000  -30.0000 95

 48 omega   45.00   95.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000   11.0000 -180.0000 50

 49 omega   37.00   63.00   1.0000    1.5300
omega____ theta____ kappa____ phi______ frames
    -       67.4680   61.0000  -90.0000 26

 50 omega   27.00  171.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -14.0000 -106.6930 144

 51 omega   34.00  100.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -104.0000   30.0000 66

 52 omega   29.00   61.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -89.0000   90.0000 32

 53 omega   33.00   74.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -32.0000   60.0000 41

 54 omega   34.00   77.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -43.0000  120.0000 43

 55 omega   32.00   58.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -43.0000   60.0000 26

 56 omega   24.00  128.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -11.0000   90.0000 104

 57 omega   29.00   90.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -32.0000  -30.0000 61

 58 omega   33.00  107.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -54.0000 -150.0000 74

 59 omega   30.00   79.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -35.0000 -171.9333 49

 60 omega   27.00   63.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -104.0000 -150.0000 36

 61 omega   -9.00  109.00   1.0000    1.5300
omega____ theta____ kappa____ phi______ frames
    -       67.4680  -77.0000  -90.0000 118

 62 omega   24.00   50.00   1.0000    9.4700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -21.0000   30.0000 26

 63 omega   33.00   58.00   1.0000    1.5300
omega____ theta____ kappa____ phi______ frames
    -       67.4680 -111.0000  120.0000 25

 64 omega   20.00   72.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9359   57.0000  150.0000 52

 65 omega  -11.00   21.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9359   57.0000   90.0000 32

 66 omega   -7.00   92.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9359   57.0000 -120.0000 99
;
_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      -0.0465747000
_diffrn_orient_matrix_UB_12      -0.1284729000
_diffrn_orient_matrix_UB_13      -0.0346056000
_diffrn_orient_matrix_UB_21      0.0790043000
_diffrn_orient_matrix_UB_22      -0.0970739000
_diffrn_orient_matrix_UB_23      -0.0082964000
_diffrn_orient_matrix_UB_31      -0.0174516000
_diffrn_orient_matrix_UB_32      -0.0959481000
_diffrn_orient_matrix_UB_33      0.0547227000
_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  0.1219
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25722
_diffrn_reflns_theta_full        66.37
_diffrn_reflns_theta_max         66.37
_diffrn_reflns_theta_min         3.75
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.972
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09689
_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            yellow
_exptl_crystal_density_diffrn    2.077
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.561
_exptl_crystal_size_mid          0.315
_exptl_crystal_size_min          0.231
_refine_diff_density_max         1.071
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.273
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2789
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0487
_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^)+(0.0913P)^2^+1.7367P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1356
_reflns_number_gt                2623
_reflns_number_total             2789
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5py01133g2.cif
_cod_data_source_block           selenoc4s6
_cod_depositor_comments
'Adding full bibliography for 1532507--1532510.cif.'
_cod_original_cell_volume        3200.90(8)
_cod_database_code               1532509
_chemical_oxdiff_formula         'C12 H6 S6 Se2'
_reflns_odcompleteness_completeness 98.23
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97