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_1564708
_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            'C216 H235 N32 O44'
_chemical_formula_weight         3983.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 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                90
_cell_angle_beta                 106.056(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.0202(10)
_cell_length_b                   65.6703(15)
_cell_length_c                   31.0870(7)
_cell_measurement_reflns_used    18130
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.7180
_cell_measurement_theta_min      3.5720
_cell_volume                     64781(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.959
_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  0.0448
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       78
_diffrn_reflns_limit_k_min       -74
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            123881
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.325
_diffrn_reflns_theta_min         3.642
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.475
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84045
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    0.817
_exptl_crystal_description       block
_exptl_crystal_F_000             16856
_exptl_crystal_size_max          1.5
_exptl_crystal_size_mid          1.4
_exptl_crystal_size_min          1.3
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.255
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2668
_refine_ls_number_reflns         58156
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.255
_refine_ls_R_factor_all          0.1500
_refine_ls_R_factor_gt           0.1045
_refine_ls_shift/su_max          0.006
_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          0.3288
_refine_ls_wR_factor_ref         0.3764
_reflns_Friedel_coverage         0.000
_reflns_number_gt                33238
_reflns_number_total             58156
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc04531h2.cif
_cod_data_source_block           HPOC-201
_cod_depositor_comments
;

2022-09-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C432 H470 N64 O88'
_cod_original_formula_weight         7966.69
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1564708
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              51340
_shelx_hkl_checksum              3819
_shelx_fab_checksum              6638