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_4132294
_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         'C60H44Cl1N4S16, C1H2Cl2'
_chemical_formula_sum            'C61 H46 Cl3 N4 S16'
_chemical_formula_weight         1454.33
_chemical_name_common            'Benzo-TTFC4P Chloride'
_chemical_name_systematic
; 
Benzo-TTF-Calix[4]pyrrole radical cation Chloride salt 
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 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                 112.908(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.319(8)
_cell_length_b                   38.199(20)
_cell_length_c                   14.505(8)
_cell_measurement_reflns_used    12296
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      27.6178
_cell_measurement_theta_min      1.5241
_cell_volume                     6798(7)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku AFC-12 with Saturn 724+ CCD'
_diffrn_measurement_method       multi-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.2496
_diffrn_reflns_av_sigmaI/netI    0.1847
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            83812
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  0.9933
_exptl_absorpt_correction_T_min  0.9738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Abscor. T. Higashi (2001).  The Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2988
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
The unit cell contain a disordered four dichloromethane molecules which have been 
treated as a diffuse contribution to the overall scattering without 
specific ation position by SQUEEZE/PLATON
;
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.266
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         11923
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.260
_refine_ls_R_factor_all          0.2458
_refine_ls_R_factor_gt           0.1890
_refine_ls_shift/su_max          0.003
_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^+123.7989P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3411
_refine_ls_wR_factor_ref         0.3721
_reflns_number_gt                8487
_reflns_number_total             11923
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8b02867_si_003.cif
_cod_data_source_block           p21c-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 '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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        6797(6)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4132294