Oligomers of Cyclopentadithiophene-Vinylene in Aromatic and Quinoidal Versions and Redox Species with Intermediate Forms
Mayorga Burrezo, Paula; Domínguez, Rocío; Zafra, José L.; Pappenfus, Ted M.; de la Cruz, Pilar; Welte, Lorena; Janzen, Daron Edward; lopez navarrete, juan teodomiro; Langa, Fernando; Casado Cordón, Juan; Chem. Sci.  (2017) –; doi:10.1039/C7SC02756G

data_1547403
_publ_section_title
;
 Oligomers of Cyclopentadithiophene-Vinylene in Aromatic and Quinoidal
 Versions and Redox Species with Intermediate Forms
;
_journal_name_full               'Chem. Sci.'
_journal_paper_doi               10.1039/C7SC02756G
_journal_year                    2017
_chemical_formula_moiety         'C44 H58 Br2 S4'
_chemical_formula_sum            'C44 H58 Br2 S4'
_chemical_formula_weight         874.96
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-08-22 deposited with the CCDC.
2017-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                64.971(5)
_cell_angle_beta                 73.140(5)
_cell_angle_gamma                82.198(6)
_cell_formula_units_Z            2
_cell_length_a                   12.463(2)
_cell_length_b                   13.493(3)
_cell_length_c                   15.328(3)
_cell_measurement_reflns_used    16515
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.48
_cell_measurement_theta_min      3.04
_cell_volume                     2234.9(8)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 6.849
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21589
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         3.037
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.034
_exptl_absorpt_correction_T_max  0.816
_exptl_absorpt_correction_T_min  0.541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             912.00
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         9121
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0543
_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^)+(0.0600P)^2^+1.1662P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1433
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6047
_reflns_number_total             9121
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7sc02756g2.cif
_cod_data_source_block           TedBr2
_cod_original_cell_volume        2234.9(7)
_cod_database_code               1547403
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              9177