Charge transfer in mixed and segregated stacks of tetrathiafulvalene, tetrathianaphthalene and naphthalene diimide: a structural, spectroscopic and computational study
Leong, Chanel F.; Chan, Bun; Liu, Tianfu; Moore, Harrison S.; Hod, Idan; Solomon, Marcello B.; Usov, Pavel M.; Hupp, Joseph T.; Farha, Omar; D’Alessandro, Deanna M.; New Journal of Chemistry 46 (2022) 10026–10036; doi:10.1039/D2NJ00643J

data_7061488
_publ_section_title
;
 Charge transfer in mixed and segregated stacks of tetrathiafulvalene,
 tetrathianaphthalene and naphthalene diimide: a structural, spectroscopic
 and computational study
;
_journal_issue                   21
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10026
_journal_page_last               10036
_journal_paper_doi               10.1039/D2NJ00643J
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C30 H16 N4 O4 S4'
_chemical_formula_weight         624.71
_chemical_name_systematic        alpha-TTF-DPNI
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-06-21 deposited with the CCDC.	2022-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                102.526(2)
_cell_angle_beta                 97.502(2)
_cell_angle_gamma                100.733(2)
_cell_formula_units_Z            4
_cell_length_a                   11.0920(10)
_cell_length_b                   11.3515(10)
_cell_length_c                   22.452(2)
_cell_measurement_reflns_used    21635
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      63.682
_cell_measurement_theta_min      4.091
_cell_volume                     2668.0(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            33995
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        63.682
_diffrn_reflns_theta_max         63.682
_diffrn_reflns_theta_min         4.091
_exptl_absorpt_coefficient_mu    3.673
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_description       needle
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         8710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0460P)^2^+0.6723P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0875
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7969
_reflns_number_total             8710
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj00643j2.cif
_cod_data_source_block           aTTF-DPNI
_cod_depositor_comments
'Adding full bibliography for 7061488--7061490.cif.'
_cod_database_code               7061488
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.898
_shelx_estimated_absorpt_t_max   0.964
_shelx_res_checksum              44263