Water-Stable Hydrazone-Linked Porous Organic Cages
Yang, Miao; Qiu, Fenglei; M. El-Sayed, El-Sayed; Wang, Wenjing; du, shunfu; Su, Kongzhao; Yuan, Daqiang; Chemical Science  (2021) –; doi:10.1039/D1SC04531H

data_1564709
_publ_section_title
;
 Water-Stable Hydrazone-Linked Porous Organic Cages
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC04531H
_journal_year                    2021
_chemical_formula_sum            'C136 H194 N24 O32'
_chemical_formula_weight         2677.14
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-18 deposited with the CCDC.	2021-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                114.995(5)
_cell_angle_beta                 95.009(4)
_cell_angle_gamma                112.025(5)
_cell_formula_units_Z            1
_cell_length_a                   15.5943(8)
_cell_length_b                   18.0748(9)
_cell_length_c                   19.3687(8)
_cell_measurement_reflns_used    8188
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.0320
_cell_measurement_theta_min      4.7250
_cell_volume                     4386.3(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'SuperNova (Cu) X-ray Source'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28900
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.302
_diffrn_reflns_theta_min         3.816
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35041
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.013
_exptl_crystal_description       Block
_exptl_crystal_F_000             1434
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.043
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.264
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     880
_refine_ls_number_reflns         16575
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.264
_refine_ls_R_factor_all          0.1243
_refine_ls_R_factor_gt           0.1067
_refine_ls_shift/su_max          0.003
_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         0.3326
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12674
_reflns_number_total             16575
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc04531h2.cif
_cod_data_source_block           HPOC-102
_cod_original_cell_volume        4386.3(4)
_cod_database_code               1564709
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              2087
_shelx_hkl_checksum              88321
_shelx_fab_checksum              9602