Cu(ii) and Zn(ii) frameworks constructed by directional tuning of diverse substituted groups on a triazine skeleton and supermassive adsorption behavior for iodine and dyes
Cai, He-Qun; Zeng, Guang; You, Zi-Xin; Wang, Chen; Sun, Li-Xian; Bai, Feng-Ying; Xing, Yong-Heng; Dalton Transactions  (2022) –; doi:10.1039/D2DT00067A

data_7709847
_publ_section_title
;
 Cu(ii) and Zn(ii) frameworks constructed by directional tuning of diverse
 substituted groups on a triazine skeleton and supermassive adsorption
 behavior for iodine and dyes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00067A
_journal_year                    2022
_chemical_formula_moiety         ' C49  H140  Cl  Cu2  N15  O49 '
_chemical_formula_sum            'C49 H140 Cl Cu2 N15 O49'
_chemical_formula_weight         1886.28
_space_group_crystal_system      cubic
_space_group_IT_number           229
_space_group_name_Hall           '-I 4 2 3'
_space_group_name_H-M_alt        'I m -3 m'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-02-24 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   27.9557(9)
_cell_length_b                   27.9557(9)
_cell_length_c                   27.9557(9)
_cell_measurement_reflns_used    1874
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.20
_cell_measurement_theta_min      2.19
_cell_volume                     21848.0(12)
_exptl_absorpt_coefficient_mu    1.491
_exptl_absorpt_correction_T_max  0.9838
_exptl_absorpt_correction_T_min  0.7501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-like
_exptl_crystal_F_000             24144
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.281
_refine_diff_density_min         -1.138
_refine_diff_density_rms         0.032
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1886
_refine_ls_number_restraints     378
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0982
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0815P)^2^+35.3266P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2404
_refine_ls_wR_factor_ref         0.2505
_cod_data_source_file            d2dt00067a2.cif
_cod_data_source_block           x_Sq
_cod_original_cell_volume        21848(2)
_cod_database_code               7709847
_shelx_shelxl_version_number     2018/3
_exptl_absorpt_special_details   ;
_reflns_friedel_fraction         is
_shelx_res_checksum              99750
_shelx_fab_checksum              16555