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_1532508
_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         'C16 H10 S6'
_chemical_formula_sum            'C16 H10 S6'
_chemical_formula_weight         394.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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     iterative
_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                 103.733(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.2039(11)
_cell_length_b                   6.2548(3)
_cell_length_c                   22.5250(9)
_cell_measurement_reflns_used    3126
_cell_measurement_temperature    102.26(10)
_cell_measurement_theta_max      26.3740
_cell_measurement_theta_min      2.8250
_cell_volume                     3312.6(3)
_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
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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      102.26(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9876
_diffrn_measured_fraction_theta_max 0.9879
_diffrn_measurement_details
;
  1 omega  -15.00  100.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -       27.5074   77.0000  120.0000 115

  2 omega  -13.00   98.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -       27.5074   38.0000  -90.0000 111
;
_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      0.0296208000
_diffrn_orient_matrix_UB_12      -0.0008618000
_diffrn_orient_matrix_UB_13      0.0135531000
_diffrn_orient_matrix_UB_21      -0.0056625000
_diffrn_orient_matrix_UB_22      -0.0190046000
_diffrn_orient_matrix_UB_23      0.0289873000
_diffrn_orient_matrix_UB_31      0.0008371000
_diffrn_orient_matrix_UB_32      -0.1119198000
_diffrn_orient_matrix_UB_33      -0.0050123000
_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  0.0168
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            5198
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.22
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.817
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63834
_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    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.546
_exptl_crystal_size_mid          0.351
_exptl_crystal_size_min          0.232
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0661P)^2^+3.0407P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1040
_reflns_number_gt                2997
_reflns_number_total             3341
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5py01133g2.cif
_cod_data_source_block           c4s4o2
_cod_depositor_comments
'Adding full bibliography for 1532507--1532510.cif.'
_cod_original_cell_volume        3312.6(2)
_cod_database_code               1532508
_chemical_oxdiff_formula         'C16 H10 S6'
_reflns_odcompleteness_completeness 99.9
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32