A Pd4L2 Cage Containing Brønsted-Base Active Sites for One-Pot Photooxidation/Knoevenagel Condensation Reaction
Zhou, Yan-Fang; Yan, Dan-Ni; Hu, Shao-Jun; Zhou, Lipeng; Cai, Li-Xuan; Sun, Qing-Fu; Dalton Transactions  (2023) –; doi:10.1039/D3DT00815K

data_7713040
_publ_section_title
;
 A Pd4L2 Cage Containing Br\/onsted-Base Active Sites for One-Pot
 Photooxidation/Knoevenagel Condensation Reaction
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00815K
_journal_year                    2023
_chemical_formula_moiety         'C43 H31 N13, 2(B F4), 3.5(H2O)'
_chemical_formula_sum            'C43 H38 B2 F8 N13 O3.5'
_chemical_formula_weight         966.48
_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-2019/3
_audit_update_record
;
2023-05-07 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                104.732(4)
_cell_angle_beta                 108.372(4)
_cell_angle_gamma                98.682(4)
_cell_formula_units_Z            2
_cell_length_a                   12.9685(6)
_cell_length_b                   12.9815(6)
_cell_length_c                   15.4846(8)
_cell_measurement_reflns_used    5162
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      38.8350
_cell_measurement_theta_min      3.3550
_cell_volume                     2315.6(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11382
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        38.344
_diffrn_reflns_theta_max         38.344
_diffrn_reflns_theta_min         2.761
_exptl_absorpt_coefficient_mu    0.620
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_description       sheet
_exptl_crystal_F_000             994
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         3799
_refine_ls_number_restraints     166
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0855
_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^)+(0.1573P)^2^+2.3627P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2526
_refine_ls_wR_factor_ref         0.2684
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2863
_reflns_number_total             3799
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00815k2.cif
_cod_data_source_block           zyf-054-3-l3_sq_s
_cod_original_formula_sum        'C43 H38 B2 F8 N13 O3.50'
_cod_database_code               7713040
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              16082
_shelx_hkl_checksum              83096
_shelx_fab_checksum              31956