High conversion and selectivity of photodimerization under air conditions by supramolecular oxidation restraint within a metallocage-like nanoreactor
Yang, Lu; Qin, Lan; Dou, Yong; Zhang, Daopeng; Zhou, Zhen; Wang, Suna; CrystEngComm  (2020) –; doi:10.1039/D0CE00678E

data_7241036
_publ_section_title
;
 High conversion and selectivity of photodimerization under air conditions
 by supramolecular oxidation restraint within a metallocage-like
 nanoreactor
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00678E
_journal_year                    2020
_chemical_formula_sum            'C59 H38 O5'
_chemical_formula_weight         826.89
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2020-02-10 deposited with the CCDC.	2020-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                80.8233(13)
_cell_angle_beta                 87.5873(13)
_cell_angle_gamma                81.6607(13)
_cell_formula_units_Z            2
_cell_length_a                   9.6181(3)
_cell_length_b                   13.5685(4)
_cell_length_c                   15.9089(4)
_cell_measurement_reflns_used    8.302
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.4765
_cell_measurement_theta_min      2.453
_cell_volume                     2027.54(10)
_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-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21985
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         2.140
_exptl_absorpt_coefficient_mu    0.085
_exptl_crystal_colour            Transparent
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_description       Block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         7112
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.000
_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          0.1449
_refine_ls_wR_factor_ref         0.1545
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5406
_reflns_number_total             7112
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00678e2.cif
_cod_data_source_block           1
_cod_database_code               7241036
_shelxl_version_number           2014-3
_shelx_res_checksum              16636