Stabilizing radical cation and dication of a tetrathiafulvalene derivative by a weakly coordinating anion.
Gao, Feng; Zhu, Fei-Fei; Wang, Xing-Yong; Xu, Yan; Wang, Xin-Ping; Zuo, Jing-Lin; Inorganic chemistry 53 (2014) 5321–5327; doi:10.1021/ic5006117

data_4338305
_publ_section_title
;
 Stabilizing radical cation and dication of a tetrathiafulvalene
 derivative by a weakly coordinating anion.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5321
_journal_page_last               5327
_journal_paper_doi               10.1021/ic5006117
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         '4(C16 Al F36 O4), 4(C10 H12 S8)'
_chemical_formula_sum            'C104 H48 Al4 F144 O16 S32'
_chemical_formula_weight         5423.26
_chemical_name_systematic
; 
 ? 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.4690(17)
_cell_angle_beta                 78.0730(16)
_cell_angle_gamma                87.4090(16)
_cell_formula_units_Z            1
_cell_length_a                   12.7865(18)
_cell_length_b                   18.846(3)
_cell_length_c                   19.209(3)
_cell_measurement_reflns_used    4869
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      2.13
_cell_volume                     4523.6(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX DUO CCD'
_diffrn_measurement_method       '\f and \w 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15527
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_T_max  0.8696
_exptl_absorpt_correction_T_min  0.8550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.991
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2660
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.890
_refine_diff_density_min         -1.142
_refine_diff_density_rms         0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.362
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1285
_refine_ls_number_reflns         15527
_refine_ls_number_restraints     1257
_refine_ls_restrained_S_all      1.457
_refine_ls_R_factor_all          0.1296
_refine_ls_R_factor_gt           0.1003
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2924
_refine_ls_wR_factor_ref         0.3286
_reflns_number_gt                12164
_reflns_number_total             15527
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5006117_si_002.cif
_cod_data_source_block           1_radical
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4338304--4338306.cif.
;
_cod_original_cell_volume        4523.7(11)
_cod_original_sg_symbol_Hall     '-P 1   '
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4338305