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_7233950
_publ_section_title
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 Mixed valence radical cations and intermolecular complexes derived from
 indenofluorene-extended tetrathiafulvalenes
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_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'
_chemical_formula_sum            'C34 H30 S8'
_chemical_formula_weight         695.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_cell_angle_alpha                90
_cell_angle_beta                 97.145(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.2379(16)
_cell_length_b                   15.5022(8)
_cell_length_c                   19.0966(11)
_cell_measurement_reflns_used    6559
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      28.99
_cell_measurement_theta_min      2.52
_cell_volume                     1538.6(5)
_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 0.9994
_diffrn_measured_fraction_theta_max 0.9994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24414
_diffrn_reflns_theta_full        26.3686
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.52
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1171 before and 0.0592 after correction.
The Ratio of minimum to maximum transmission is 0.9002.
The \l/2 correction factor is 0.0000.
;
_exptl_crystal_density_diffrn    1.5004
_exptl_crystal_F_000             724.0
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.4996
_refine_diff_density_min         -0.3926
_refine_diff_density_rms         0.1007
_refine_ls_d_res_high            0.8001
_refine_ls_d_res_low             8.0840
_refine_ls_goodness_of_fit_ref   1.0422
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    24
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3158
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0422
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0310P)^2^+1.0669P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0743
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              6
_reflns_limit_h_min              -6
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              -5
_reflns_number_gt                2570
_reflns_number_total             3158
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            1000004.cif
_cod_data_source_block           PCOD1000004
_cod_database_code               7233950
_olex2_refinement_description
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1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14a,H14b), C16(H16a,H16b)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C9(H9), C10(H10), C11(H11), C12(H12)
2.c Idealised Me refined as rotating group:
 C15(H15a,H15b,H15c), C17(H17a,H17b,H17c)
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