Photoinduced electron transfer in porous organic salt crystals impregnated with fullerenes
Tetsuya; Hasegawa; Kei; Ohkubo; Ichiro; Hisaki; Mikiji; Miyata; Norimitsu; Tohnai; Shunichi; Fukuzumi; Chem.Commun. 52 (2016) 7928–; doi:

data_7119443
_publ_section_title
;
 Photoinduced electron transfer in porous organic salt crystals
 impregnated with fullerenes
;
_journal_name_full               Chem.Commun.
_journal_page_first              7928
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C17.5, C20 H13 O3 S, C19 H18 N, C6 H14'
_chemical_formula_sum            'C62.5 H45 N O3 S'
_chemical_formula_weight         890.055
_chemical_name_systematic        SPA/TPMA/C70
_space_group_crystal_system      tetragonal
_space_group_IT_number           130
_space_group_name_Hall           '-P 4a 2ac'
_space_group_name_H-M_alt        'P 4/n c c'
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2016-04-28 deposited with the CCDC.
2016-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            16
_cell_length_a                   27.3864(10)
_cell_length_b                   27.3864(10)
_cell_length_c                   24.2386(5)
_cell_measurement_reflns_used    79696
_cell_measurement_temperature    153
_cell_measurement_theta_max      28.749
_cell_measurement_theta_min      1.184
_cell_volume                     18179.3(10)
_computing_cell_refinement       HKL2000
_computing_data_collection       DENZO
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      153
_diffrn_measured_fraction_theta_full 0.856
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measurement.details
' 1.00 degrees, 20.0 sec, detector distance 74.895 mm'
_diffrn_measurement_device_type  'SPring-8 BL38B1'
_diffrn_measurement_method       \w
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.1241
_diffrn_reflns_Laue_measured_fraction_full 0.856
_diffrn_reflns_Laue_measured_fraction_max 0.853
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       1
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            79696
_diffrn_reflns_point_group_measured_fraction_full 0.856
_diffrn_reflns_point_group_measured_fraction_max 0.853
_diffrn_reflns_theta_full        28.685
_diffrn_reflns_theta_max         28.749
_diffrn_reflns_theta_min         1.184
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             7344.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1082
_refine_ls_number_reflns         7071
_refine_ls_number_restraints     1724
_refine_ls_R_factor_all          0.3169
_refine_ls_R_factor_gt           0.1293
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3439
_refine_ls_wR_factor_ref         0.4357
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2282
_reflns_number_total             7071
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c6cc02377k2.cif
_cod_data_source_block           C70
_cod_database_code               7119443
_shelx_res_checksum              86337