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_8000398
_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         'C40 H20 Cl4 N4 O2 S4'
_chemical_formula_sum            'C40 H20 Cl4 N4 O2 S4'
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_space_group_name_Hall           '-P 1'
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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                 89.4414(7)
_cell_angle_gamma                87.9701(7)
_cell_formula_units_Z            4
_cell_length_a                   7.55020(10)
_cell_length_b                   15.26720(10)
_cell_length_c                   30.91950(7)
_cell_measurement_reflns_used    439
_cell_measurement_temperature    50
_cell_measurement_theta_max      61.28
_cell_measurement_theta_min      4.96
_cell_volume                     3510.90(5)
_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 0.493
_diffrn_measured_fraction_theta_max 0.279
_diffrn_measurement_device_type  IPDSC
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.00000
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.493
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_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
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_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17259
_diffrn_reflns_point_group_measured_fraction_full 0.493
_diffrn_reflns_point_group_measured_fraction_max 0.279
_diffrn_reflns_theta_full        36.870
_diffrn_reflns_theta_max         72.970
_diffrn_reflns_theta_min         1.905
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1744.00
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.75
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         14343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1160P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1526
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12232
_reflns_number_total             14343
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
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_cod_data_source_block           (TTF)(DAzP)2(CA)_50K
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