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_7233948
_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_moiety         '(C34 H30 S8), 1.5(B F4)'
_chemical_formula_sum            'C34 H30 B1.5 F6 S8'
_chemical_formula_weight         825.37
_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_Int_Tables_number      2
_cell_angle_alpha                115.025(3)
_cell_angle_beta                 92.031(4)
_cell_angle_gamma                96.727(4)
_cell_formula_units_Z            2
_cell_length_a                   7.3803(8)
_cell_length_b                   15.8329(15)
_cell_length_c                   16.5567(15)
_cell_measurement_temperature    122(2)
_cell_volume                     1733.2(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_diffrn_ambient_temperature      122(2)
_diffrn_measured_fraction_theta_full 0.9984
_diffrn_measured_fraction_theta_max 0.9984
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1297
_diffrn_reflns_av_unetI/netI     0.1483
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16846
_diffrn_reflns_theta_full        25.0262
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    0.575
_exptl_crystal_density_diffrn    1.5814
_exptl_crystal_F_000             849.3729
_exptl_crystal_size_max          0.815
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.033
_refine_diff_density_max         2.1537
_refine_diff_density_min         -1.1388
_refine_diff_density_rms         0.2413
_refine_ls_d_res_high            0.8400
_refine_ls_d_res_low             8.2270
_refine_ls_goodness_of_fit_ref   1.0575
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    73
_refine_ls_number_parameters     501
_refine_ls_number_reflns         6108
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.0566
_refine_ls_R_factor_all          0.1418
_refine_ls_R_factor_gt           0.0804
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1208P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1980
_refine_ls_wR_factor_ref         0.2365
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              16
_reflns_limit_k_min              -18
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                3698
_reflns_number_total             6108
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            1000002.cif
_cod_data_source_block           PCOD1000002
_cod_database_code               7233948