Mixed valence radical cations and intermolecular complexes derived from indenofluorene-extended tetrathiafulvalenes
Mikkel A. Christensen; Christian R. Parker; Thomas Just Sorensen; Sebastian de Graaf; Thorbjorn J. Morsing; Theis Brock-Nannestad; Jesper Bendix; Michael M. Haley; Peter Rapta; Andrey Danilov; Sergey Kubatkin; Ole Hammerich; Mogens Brondsted Nielsen; Journal of Materials Chemistry C 2 (2014) 10428–10438; doi:10.1039/C4TC02178A

data_7233947
_publ_section_title
;
 Mixed valence radical cations and intermolecular complexes derived from
 indenofluorene-extended tetrathiafulvalenes
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              10428
_journal_page_last               10438
_journal_paper_doi               10.1039/C4TC02178A
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'C42 H46 S8'
_chemical_formula_weight         807.35
_chemical_name_systematic
;
 2-{11-[4,5-bis(butylsulfanyl)-1,3-dithiolan-2-
ylidene]-5H,11H-indeno[1,2-b]fluoren-5-ylidene}-
4,5-bis(butylsulfanyl)-1,3-dithiolane
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                103.453(9)
_cell_angle_beta                 106.211(12)
_cell_angle_gamma                94.229(10)
_cell_formula_units_Z            1
_cell_length_a                   8.4030(6)
_cell_length_b                   9.0350(11)
_cell_length_c                   14.0030(13)
_cell_measurement_reflns_used    30687
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.06
_cell_measurement_theta_min      1.00
_cell_volume                     981.83(19)
_computing_cell_refinement       'COLLECT (Nonius, 1999)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg <i>et al.</i>,  2003)'
_computing_molecular_graphics    'Mercury 3.0 (2011)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD 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  0.0575
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30687
_diffrn_reflns_theta_full        30.06
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.449
_exptl_crystal_size_mid          0.315
_exptl_crystal_size_min          0.082
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         5715
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0300
_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^)+(0.0000P)^2^+0.4732P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0819
_reflns_number_gt                4968
_reflns_number_total             5715
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1000001.cif
_cod_data_source_block           PCOD1000001
_cod_original_cell_volume        981.83(17)
_cod_database_code               7233947