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_7709846
_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
'C42 H30 N12 O24 S2 Zn3, 2(C2 H8 N), 2[NH2(CH3)2]'
_chemical_formula_sum            'C56 H76 N18 O26 S2 Zn3'
_chemical_formula_weight         1677.652
_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'
_symmetry_Int_Tables_number      15
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-02-15
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2021.12.21 svn.raa29eb21 for OlexSys, GUI svn.r6440)
;
_audit_update_record
;
2022-02-24 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.883(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.492(2)
_cell_length_b                   11.9895(9)
_cell_length_c                   21.9612(17)
_cell_measurement_reflns_used    1874
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.20
_cell_measurement_theta_min      2.19
_cell_volume                     7550.1(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement
'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution
'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9987
_diffrn_measured_fraction_theta_max 0.9827
_diffrn_measurement_device_type  'Bruker AXS SMART APEX II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_Laue_measured_fraction_full 0.9987
_diffrn_reflns_Laue_measured_fraction_max 0.9827
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            23565
_diffrn_reflns_point_group_measured_fraction_full 0.9987
_diffrn_reflns_point_group_measured_fraction_max 0.9827
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3479.612
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.8524
_refine_diff_density_min         -0.7362
_refine_diff_density_rms         0.1339
_refine_ls_d_res_high            0.7513
_refine_ls_d_res_low             11.0615
_refine_ls_goodness_of_fit_ref   0.9619
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    37
_refine_ls_number_parameters     407
_refine_ls_number_reflns         9171
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.9619
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          -0.0004
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0507P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.1065
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              37
_reflns_limit_h_min              -39
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                5571
_reflns_number_total             9171
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2dt00067a2.cif
_cod_data_source_block           H4-Zn
_cod_original_formula_sum        'C56 H76 N18 O26 S2 Zn3 '
_cod_database_code               7709846
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 N1W(H1Wa,H1Wb)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N6(H6), C14(H14), C18(H18), C16(H16), C1(H1a), C5(H5), C3(H3a)
2.c Idealised Me refined as rotating group:
 C12(H12a,H12b,H12c), C13(H13a,H13b,H13c), C1W(H1Wc,H1Wd,H1We), C2W(H2Wa,H2Wb,
 H2Wc)
2.d Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'