A facile solution-phase synthetic approach for constructing phenol-based porous organic cages and covalent organic frameworks
Zhang, Lei; Liang, Rongran; Hang, Cheng; Wang, Haiying; Sun, Lin; Xu, Lei; Liu, Dairong; Zhang, Zhenyi; Zhang, Xingmin; Chang, Feifan; Zhao, Shengyu; Huang, Wei; Green Chemistry 22 (2020) 2498–2504; doi:10.1039/C9GC04033A

data_7240127
_publ_section_title
;
 A facile solution-phase synthetic approach for constructing phenol-based
 porous organic cages and covalent organic frameworks
;
_journal_issue                   8
_journal_name_full               'Green Chemistry'
_journal_page_first              2498
_journal_page_last               2504
_journal_paper_doi               10.1039/C9GC04033A
_journal_volume                  22
_journal_year                    2020
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C124 H144 N16 O8'
_chemical_formula_sum            'C124 H144 N16 O8'
_chemical_formula_weight         1986.54
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           'I 2y'
_space_group_name_H-M_alt        'I 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-09-11 deposited with the CCDC.	2020-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.957(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.197(2)
_cell_length_b                   18.1795(16)
_cell_length_c                   23.1831(19)
_cell_measurement_reflns_used    8420
_cell_measurement_temperature    123(2)
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_cell_volume                     7529.4(12)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.1219
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
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_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.708
_diffrn_reflns_theta_min         2.232
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.876
_exptl_crystal_description       block
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.994
_exptl_transmission_factor_min   0.993
_refine_diff_density_max         0.289
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.1(18)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         17036
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0656
_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^)+(0.0665P)^2^+0.4990P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1575
_refine_ls_wR_factor_ref         0.1698
_reflns_Friedel_coverage         0.940
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                9620
_reflns_number_total             17036
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9gc04033a2.cif
_cod_data_source_block           NC4-R
_cod_depositor_comments
;Adding full bibliography for 7240126--7240128.cif.

 Adding full bibliography for 7240126--7240128.cif.
;
_cod_original_sg_symbol_H-M      'I 2'
_cod_database_code               7240127
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.993
_shelx_estimated_absorpt_t_max   0.994
_shelx_res_checksum              7495