Disparate Downstream Reactions Mediated by an Ionically Controlled Supramolecular Tristate Switch.
Park, Jung Su; Park, Jihye; Yang, Yun Jae; Tran, Trang Thu; Kim, In Su; Sessler, Jonathan L.; Journal of the American Chemical Society 140 (2018) 7598–7604; doi:10.1021/jacs.8b02867

data_4132292
_publ_section_title
;
 Disparate Downstream Reactions Mediated by an Ionically Controlled
 Supramolecular Tristate Switch.
;
_journal_issue                   24
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7598
_journal_page_last               7604
_journal_paper_doi               10.1021/jacs.8b02867
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C60 H44 N4 S16, 2(C12 H4 N4), 0.97(C H Cl3)'
_chemical_formula_sum            'C84.97 H52.97 Cl2.91 N12 S16'
_chemical_formula_weight         1858.12
_chemical_name_common            'Benzo-TTF-C4P, TCNQ'
_chemical_name_systematic
; 
Benzo-TTF-calixpyrrole-TCNQ Charge-transfer complex  
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                108.28(3)
_cell_angle_beta                 97.96(3)
_cell_angle_gamma                91.64(3)
_cell_formula_units_Z            2
_cell_length_a                   10.427(2)
_cell_length_b                   18.683(4)
_cell_length_c                   25.279(5)
_cell_measurement_reflns_used    11866
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      27.4816
_cell_measurement_theta_min      0.8559
_cell_volume                     4617.4(19)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Rigaku AFC-12 with Saturn 724+ CCD'
_diffrn_measurement_method       \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  0.1136
_diffrn_reflns_av_sigmaI/netI    0.1658
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            38809
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.508
_exptl_absorpt_correction_T_max  0.9899
_exptl_absorpt_correction_T_min  0.9750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Abscor. T. Higashi (2001).  The Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1905
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
The unit cell contains partically occupied 3 chloroform molecules
which have been treated as a diffuse contribution to the overall scattering
without specific atom positions by SQUEEZE/PLATON 
;
_refine_diff_density_max         1.243
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1093
_refine_ls_number_reflns         15770
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.224
_refine_ls_R_factor_all          0.1738
_refine_ls_R_factor_gt           0.0983
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2056
_refine_ls_wR_factor_ref         0.2287
_reflns_number_gt                7696
_reflns_number_total             15770
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8b02867_si_002.cif
_cod_data_source_block           p-1-p
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_refine_ls_hydrogen_treatment' value 'Constr' was changed
to 'constr' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        4617.2(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4132292