Facile and scale-up syntheses of high-performance enzyme@meso-HOF biocatalysts.
Di, Zhengyi; Qi, Yu; Yu, Xin-Xin; Li, Hai-Ruo; Zuo, Meng-Xuan; Ren, Tian-Tian; Li, Cheng-Peng; Zhao, Yanli; Chemical science 15 (2024) 16987–16996; doi:10.1039/d4sc04619f

data_1572619
_publ_section_title
;
 Facile and scale-up syntheses of high-performance enzyme@meso-HOF
 biocatalysts.
;
_journal_issue                   41
_journal_name_full               'Chemical science'
_journal_page_first              16987
_journal_page_last               16996
_journal_paper_doi               10.1039/d4sc04619f
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C48 H28 O8'
_chemical_formula_weight         732.70
_chemical_name_systematic        HOF-PTBA
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2024-04-27 deposited with the CCDC.	2024-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.622(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.8640(10)
_cell_length_b                   35.6826(12)
_cell_length_c                   3.71470(10)
_cell_measurement_reflns_used    7083
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      59.91
_cell_measurement_theta_min      4.30
_cell_volume                     3029.41(19)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            9856
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.481
_diffrn_reflns_theta_min         2.296
_exptl_absorpt_coefficient_mu    0.447
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.803
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.0035(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         3098
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0668
_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^)+(0.1665P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1993
_refine_ls_wR_factor_ref         0.2112
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2395
_reflns_number_total             3098
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc04619f2.cif
_cod_data_source_block           dzy_hof_ptba
_cod_depositor_comments          'Adding full bibliography for 1572619.cif.'
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               1572619
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              53633
_shelx_hkl_checksum              67677
_shelx_fab_checksum              35980