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_7241037
_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            'C30 H20 O2'
_chemical_formula_weight         412.46
_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-2018/3
_audit_update_record
;
2020-06-24 deposited with the CCDC.	2020-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                93.0871(10)
_cell_angle_beta                 113.6774(10)
_cell_angle_gamma                114.3796(9)
_cell_formula_units_Z            1
_cell_length_a                   7.8456(3)
_cell_length_b                   8.3213(3)
_cell_length_c                   9.5951(3)
_cell_measurement_reflns_used    7749
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      4.13
_cell_volume                     504.10(3)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0157
_diffrn_reflns_av_unetI/netI     0.0130
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7785
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        24.983
_diffrn_reflns_theta_max         24.983
_diffrn_reflns_theta_min         4.132
_exptl_absorpt_coefficient_mu    0.084
_exptl_crystal_colour            transparency
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_description       block
_exptl_crystal_F_000             216
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.152
_refine_diff_density_rms         0.031
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0556P)^2^+0.1690P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1026
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1642
_reflns_number_total             1712
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00678e2.cif
_cod_data_source_block           1_CCDC1
_cod_database_code               7241037
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              96150