Photoinduced energy- and electron-transfer from a photoactive coordination cage to bound guests.
Piper, Jerico R.; Cletheroe, Lewis; Taylor, Christopher G. P.; Metherell, Alexander J.; Weinstein, Julia A.; Sazanovich, Igor V.; Ward, Michael D.; Chemical communications (Cambridge, England) 53 (2016) 408–411; doi:10.1039/c6cc09298e

data_7119198
_publ_section_title
;
 Photoinduced energy- and electron-transfer from a photoactive
 coordination cage to bound guests.
;
_journal_issue                   2
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              408
_journal_page_last               411
_journal_paper_doi               10.1039/c6cc09298e
_journal_volume                  53
_journal_year                    2016
_chemical_formula_sum            'C399 H407 Cd8 N101 O87'
_chemical_formula_weight         8908.43
_chemical_properties_physical    ', Efflorescent'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-21 deposited with the CCDC.
2016-12-06 downloaded from the CCDC.
;
_cell_angle_alpha                108.5500(10)
_cell_angle_beta                 101.7820(10)
_cell_angle_gamma                90.4160(10)
_cell_formula_units_Z            1
_cell_length_a                   23.1625(3)
_cell_length_b                   23.7759(4)
_cell_length_c                   24.2858(3)
_cell_measurement_reflns_used    79246
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5800
_cell_measurement_theta_min      1.9910
_cell_volume                     12374.8(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
scan:
    Number of images: 140
               Slice: -103.0000 - 37.0000
         Image width: 1.0000
            Exp time: 75.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -18.0000
                 Phi: -60.0000
                 XTD: 39.8422
              2theta: -13.0897
scan:
    Number of images: 102
               Slice: -79.0000 - 23.0000
         Image width: 1.0000
            Exp time: 75.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -72.0000
                 Phi: -120.0000
                 XTD: 39.8422
              2theta: -13.0897
scan:
    Number of images: 61
               Slice: -25.0000 - 36.0000
         Image width: 1.0000
            Exp time: 75.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 54.0000
                 Phi: 120.0000
                 XTD: 39.8422
              2theta: -13.0897
scan:
    Number of images: 77
               Slice: -54.0000 - 23.0000
         Image width: 1.0000
            Exp time: 75.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -72.0000
                 Phi: 30.0000
                 XTD: 39.8422
              2theta: -13.0897
scan:
    Number of images: 49
               Slice: -29.0000 - 20.0000
         Image width: 1.0000
            Exp time: 75.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 72.0000
                 Phi: 150.0000
                 XTD: 39.8422
              2theta: -13.0897
scan:
    Number of images: 22
               Slice: -56.0000 - -34.0000
         Image width: 1.0000
            Exp time: 75.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -72.0000
                 Phi: -150.0000
                 XTD: 39.8422
              2theta: -13.0897
scan:
    Number of images: 164
               Slice: -87.0000 - 77.0000
         Image width: 1.0000
            Exp time: 75.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 0.0000
                 Phi: 60.0000
                 XTD: 39.8422
              2theta: -13.0897
scan:
    Number of images: 36
               Slice: -54.0000 - -18.0000
         Image width: 1.0000
            Exp time: 75.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -72.0000
                 Phi: -180.0000
                 XTD: 39.8422
              2theta: -13.0897

;
_diffrn_measurement_device       'four-circle \k diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_radiation_collimation    'Confocal mirrors, HF Varimax '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            186901
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.583
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    0.413
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_description       prism
_exptl_crystal_F_000             4588
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dmf, ether'
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.058
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.273
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2210
_refine_ls_number_reflns         43696
_refine_ls_number_restraints     2690
_refine_ls_restrained_S_all      1.276
_refine_ls_R_factor_all          0.1278
_refine_ls_R_factor_gt           0.0925
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         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          0.3005
_refine_ls_wR_factor_ref         0.3325
_reflns_Friedel_coverage         0.000
_reflns_number_gt                29575
_reflns_number_total             43696
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc09298e2.cif
_cod_data_source_block           try2_sq
_cod_database_code               7119198
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.964
_shelx_estimated_absorpt_t_max   0.980
_shelx_res_checksum              32532
_shelx_fab_checksum              88626