Ionic manipulation of the charge-transfer characteristics and photo-dynamics in a complex of an electronically-tuned monopyrrolo-tetrathiafulvalene cage confining [60]fullerene
Bähring, Steffen; Larsen, Karina Risom; Supur, Mustafa; Nielsen, Kent A.; Poulsen, Thomas; Ohkubo, Kei; Marlatt, Craig W.; Miyazaki, Eigo; Takimiya, Kazuo; Flood, Amar H.; Fukuzumi, Shunichi; Jeppesen, Jan Oskar Oskar; Chem. Commun.  (2017) –; doi:10.1039/C7CC03775A

data_7120547
_publ_section_title
;
 Ionic manipulation of the charge-transfer characteristics and
 photo-dynamics in a complex of an electronically-tuned
 monopyrrolo-tetrathiafulvalene cage confining [60]fullerene
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC03775A
_journal_year                    2017
_chemical_formula_moiety         'C126 H65 Cl2 N3 O6 S18'
_chemical_formula_sum            'C126 H65 Cl2 N3 O6 S18'
_chemical_formula_weight         2364.79
_chemical_name_common            Cage+C60
_chemical_name_systematic        Cage+C60
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-04-24 deposited with the CCDC.
2017-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.102(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.902(3)
_cell_length_b                   26.870(5)
_cell_length_c                   21.474(4)
_cell_measurement_reflns_used    45308
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     9746(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver 1.11'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            85549
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         3.031
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_description       block
_exptl_crystal_F_000             4848
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.697
_refine_diff_density_min         -1.037
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.441
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1453
_refine_ls_number_reflns         21689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.441
_refine_ls_R_factor_all          0.1476
_refine_ls_R_factor_gt           0.0938
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2366
_refine_ls_wR_factor_ref         0.2605
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13089
_reflns_number_total             21689
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc03775a2.cif
_cod_data_source_block           test
_cod_database_code               7120547
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.681
_shelx_estimated_absorpt_t_max   0.960
_shelx_res_checksum              24934