An ionic charge-transfer dyad prepared cost-effectively from a tetrathiafulvalene carboxylate anion and a TMPyP cation.
Xue, Li-Jun; Huo, Peng; Li, Yan-Hong; Hou, Jin-Le; Zhu, Qin-Yu; Dai, Jie; Physical chemistry chemical physics : PCCP 18 (2016) 2940–2948; doi:10.1039/c5cp06141e

data_7223553
_publ_section_title
;
 An ionic charge-transfer dyad prepared cost-effectively from a
 tetrathiafulvalene carboxylate anion and a TMPyP cation.
;
_journal_issue                   4
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              2940
_journal_page_last               2948
_journal_paper_doi               10.1039/c5cp06141e
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C84 H72 N8 O19 S24'
_chemical_formula_weight         2267.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.191(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.8302(4)
_cell_length_b                   33.4895(16)
_cell_length_c                   13.8319(6)
_cell_measurement_reflns_used    4308
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.4
_cell_measurement_theta_min      3.5
_cell_volume                     4952.4(4)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_sigmaI/netI    0.0751
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20829
_diffrn_reflns_theta_full        73.69
_diffrn_reflns_theta_max         73.69
_diffrn_reflns_theta_min         3.50
_exptl_absorpt_coefficient_mu    5.376
_exptl_absorpt_correction_T_max  0.3467
_exptl_absorpt_correction_T_min  0.1073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            'clear light black'
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2300
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.275
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         9892
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.1281
_refine_ls_R_factor_gt           0.0837
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+20.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1767
_refine_ls_wR_factor_ref         0.1966
_reflns_number_gt                6181
_reflns_number_total             9892
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cp06141e2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7223553--7223554.cif.'
_cod_original_sg_symbol_Hall     '-P 2yb  '
_cod_original_sg_symbol_H-M      'P 21/m  '
_cod_database_code               7223553