Incorporating Spacer Molecules into the Tetrathiafulvalene-p-Chloranil Charge-Transfer Framework: Modulating the Neutral-Ionic Phase Transition.
Takahashi, Yukihiro; Takehisa, Mika; Tanaka, Eri; Harada, Jun; Kumai, Reiji; Inabe, Tamotsu; The journal of physical chemistry letters  (2020) 1336–; doi:10.1021/acs.jpclett.9b03847

data_8000399
_publ_section_title
;
 Incorporating Spacer Molecules into the Tetrathiafulvalene-p-Chloranil
 Charge-Transfer Framework: Modulating the Neutral-Ionic Phase Transition.
;
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              1336
_journal_paper_doi               10.1021/acs.jpclett.9b03847
_journal_year                    2020
_chemical_formula_moiety         'C48 H24 Cl12 O6 S4'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 98.5690(7)
_cell_angle_gamma                92.3536(7)
_cell_formula_units_Z            1
_cell_length_a                   7.17380(10)
_cell_length_b                   7.67220(10)
_cell_length_c                   21.6585(7)
_cell_measurement_reflns_used    8544
_cell_measurement_temperature    50
_cell_measurement_theta_max      72.18
_cell_measurement_theta_min      2.69
_cell_volume                     1169.90(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
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_computing_molecular_graphics    'CrystalStructure 4.3'
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_diffrn_ambient_temperature      50
_diffrn_measured_fraction_theta_full 0.570
_diffrn_measured_fraction_theta_max 0.355
_diffrn_measurement_device_type  IPDSC
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.00000
_diffrn_reflns_av_R_equivalents  0.0159
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 0.570
_diffrn_reflns_Laue_measured_fraction_max 0.355
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            8108
_diffrn_reflns_point_group_measured_fraction_full 0.570
_diffrn_reflns_point_group_measured_fraction_max 0.355
_diffrn_reflns_theta_full        36.870
_diffrn_reflns_theta_max         72.194
_diffrn_reflns_theta_min         2.694
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             628.00
_refine_diff_density_max         1.04
_refine_diff_density_min         -1.03
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     316
_refine_ls_number_reflns         6016
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1330P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1718
_refine_ls_wR_factor_ref         0.1769
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5042
_reflns_number_total             6016
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
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_cod_data_source_block           (TTF)(Ace)2(CA)3_50K
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_shelx_res_checksum              15096
_shelx_hkl_checksum              85831