Molecular and electronic structure of cyclo[10]thiophene in various oxidation states: polaron pair vs. bipolaron
Zhang, Fan; Götz, Günther; Mena-Osteritz, Elena; Weil, Matthias; Sarkar, Biprajit; Kaim, Wolfgang; Bäuerle, Peter; Chemical Science 2 (2011) 781–; doi:10.1039/c0sc00560f

data_1515470
_publ_section_title
;
 Molecular and electronic structure of cyclo[10]thiophene in various
 oxidation states: polaron pair vs. bipolaron
;
_journal_issue                   4
_journal_name_full               'Chemical Science'
_journal_page_first              781
_journal_paper_doi               10.1039/c0sc00560f
_journal_volume                  2
_journal_year                    2011
_chemical_formula_moiety         'C72 H84 S10, C3.47 Cl4.19, 2(C H Cl3)'
_chemical_formula_sum            'C77.5 H86 Cl10.2 S10'
_chemical_formula_weight         1699.65
_chemical_name_systematic
;
?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.282(2)
_cell_angle_beta                 107.469(2)
_cell_angle_gamma                106.870(2)
_cell_formula_units_Z            1
_cell_length_a                   11.0629(4)
_cell_length_b                   13.6610(5)
_cell_length_c                   15.0564(6)
_cell_measurement_reflns_used    3689
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.270
_cell_measurement_theta_min      2.325
_cell_volume                     2050.98(14)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        SAINT
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       '\w and \f-scans'
_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  0.0572
_diffrn_reflns_av_sigmaI/netI    0.0743
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19882
_diffrn_reflns_theta_full        22.99
_diffrn_reflns_theta_max         22.99
_diffrn_reflns_theta_min         2.85
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_T_max  0.9504
_exptl_absorpt_correction_T_min  0.8931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker, 2008)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'triangular fragment'
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.693
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         5618
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1242
_refine_ls_R_factor_gt           0.0775
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0845P)^2^+13.4099P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1857
_refine_ls_wR_factor_ref         0.2188
_reflns_number_gt                3702
_reflns_number_total             5618
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c0sc00560f.txt
_cod_data_source_block           cyclothiophene[10]
_cod_original_cell_volume        2050.98(13)
_cod_original_formula_sum        'C77.50 H86 Cl10.20 S10'
_cod_database_code               1515470