Diindenothienoacene–tetrathiafulvalene redox systems
Christensen, Mikkel A.; Rudebusch, Gabriel E.; Parker, Christian Richard; Andersen, Cecilie Lindholm; Kadziola, Anders; Haley, Michael M.; Hammerich, Ole; Nielsen, Mogens Brondsted; RSC Adv.  (2015) –; doi:10.1039/C5RA09581F

data_7220581
_publ_section_title
;
 Diindenothienoacene--tetrathiafulvalene redox systems
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA09581F
_journal_year                    2015
_chemical_formula_moiety         'C32 H28 S9'
_chemical_formula_sum            'C32 H28 S9'
_chemical_formula_weight         701.08
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-26 deposited with the CCDC.
2015-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                71.509(3)
_cell_angle_beta                 80.263(3)
_cell_angle_gamma                75.906(3)
_cell_formula_units_Z            2
_cell_length_a                   10.8280(9)
_cell_length_b                   11.8782(10)
_cell_length_c                   13.0516(11)
_cell_measurement_reflns_used    46831
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      31.51
_cell_measurement_theta_min      2.09
_cell_volume                     1536.3(2)
_computing_cell_refinement       'APEX2 v.2013.6-2, Bruker/Nonius'
_computing_data_collection       'APEX2 v.2013.6-2, Bruker/Nonius'
_computing_data_reduction        'APEX2 v.2013.6-2, Bruker/Nonius'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      122(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture'
_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  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            46831
_diffrn_reflns_theta_full        31.51
_diffrn_reflns_theta_max         31.51
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             728
_refine_diff_density_max         0.960
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         10174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0352
_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^)+(0.0466P)^2^+0.7263P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0937
_reflns_number_gt                8295
_reflns_number_total             10174
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra09581f2.cif
_cod_data_source_block           mo_d8v804_0m
_cod_database_code               7220581