Redox-switchable host-guest systems based on a bisthiotetrathiafulvalene-bridged cryptand
Qi Wang; Ming Cheng; Yue Zhao; Zhen Yang; Juli Jiang; Leyong Wang; Yi Pan; Chem.Commun. 50 (2014) 15585–; doi:10.1039/C4cc07770A

data_7116080
_publ_section_title
;
 Redox-switchable host-guest systems based on a
 bisthiotetrathiafulvalene-bridged cryptand
;
_journal_name_full               Chem.Commun.
_journal_page_first              15585
_journal_paper_doi               10.1039/C4cc07770A
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C36 H44 O10 S6, C12 H14 N2, 2(F6 P)'
_chemical_formula_sum            'C48 H58 F12 N2 O10 P2 S6'
_chemical_formula_weight         1305.26
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 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                 105.6740(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7180(2)
_cell_length_b                   25.4446(4)
_cell_length_c                   26.3628(3)
_cell_measurement_reflns_used    6157
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      55.23
_cell_measurement_theta_min      2.46
_cell_volume                     7568.0(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0736
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            29348
_diffrn_reflns_theta_full        65.00
_diffrn_reflns_theta_max         65.00
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    2.711
_exptl_absorpt_correction_T_max  0.6269
_exptl_absorpt_correction_T_min  0.5391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_platon_squeeze_details
;
;
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.767(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         15250
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0109P)^2^+6.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.1611
_reflns_number_gt                8375
_reflns_number_total             15250
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc07770a2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'Pc  '
_cod_database_code               7116080