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_7233951
_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         'F6 Ta, 2(C17 H15 S4)'
_chemical_formula_sum            'C34 H30 F6 S8 Ta'
_chemical_formula_weight         990.08
_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                106.242(2)
_cell_angle_beta                 98.995(2)
_cell_angle_gamma                107.963(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4413(5)
_cell_length_b                   13.8707(7)
_cell_length_c                   15.4171(7)
_cell_measurement_reflns_used    6359
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.32
_cell_volume                     1777.67(16)
_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 0.9995
_diffrn_measured_fraction_theta_max 0.9995
_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  0.0970
_diffrn_reflns_av_unetI/netI     0.0820
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25042
_diffrn_reflns_theta_full        25.0273
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.620
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.3554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1553 before and 0.0803 after correction.
The Ratio of minimum to maximum transmission is 0.4769.
The \l/2 correction factor is 0.0000.
;
_exptl_crystal_density_diffrn    1.8496
_exptl_crystal_F_000             979.2287
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         5.4155
_refine_diff_density_min         -1.5356
_refine_diff_density_rms         0.2552
_refine_ls_d_res_high            0.8400
_refine_ls_d_res_low             8.7900
_refine_ls_goodness_of_fit_ref   1.0349
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    48
_refine_ls_number_parameters     445
_refine_ls_number_reflns         6270
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0349
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0511P)^2^+4.8162P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1187
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              15
_reflns_limit_k_min              -16
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                4987
_reflns_number_total             6270
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            1000005.cif
_cod_data_source_block           PCOD1000005
_cod_database_code               7233951
_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:
 C2(H2a,H2b), C10(H10a,H10b), C19(H19a,H19b), C27(H27a,H27b)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C14(H14), C15(H15), C16(H16), C17(H17), C25(H25), C31(H31), C32(H32),
 C33(H33), C34(H34)
2.c Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C11(H11a,H11b,H11c), C18(H18a,H18b,H18c), C28(H28a,H28b,H28c)
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