A 2-fold interpenetrated zinc-organic framework with triazole sites: luminescent sensing of Fe3+ and Cr2O72-, and warm white-light emission by Ln3+ ions encapsulated
Qin, Bowen; Zhang, Xiaoying; Dang, Jiangyan; Yue, Dan; Zhang, Bing; Li, Weidong; Gahungu, Godefroid; Wang, Zhenling; Zhang, Jingping; CrystEngComm  (2022) –; doi:10.1039/D2CE00816E

data_7245501
_publ_section_title
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 A 2-fold interpenetrated zinc-organic framework with triazole sites:
 luminescent sensing of Fe3+ and Cr2O72-, and warm white-light emission by
 Ln3+ ions encapsulated
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_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00816E
_journal_year                    2022
_chemical_formula_moiety         'C40 H26 N6 O10 Zn2, 4[H2O], 3[C3H7NO]'
_chemical_formula_sum            'C40 H26 N6 O10 Zn2'
_chemical_formula_weight         881.41
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-08-05
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
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_audit_update_record
;
2022-08-22 deposited with the CCDC.	2022-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                84.51
_cell_angle_beta                 79.25
_cell_angle_gamma                61.42
_cell_formula_units_Z            2
_cell_length_a                   14.498
_cell_length_b                   14.504
_cell_length_c                   17.761
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    297
_cell_measurement_theta_max      25.564
_cell_measurement_theta_min      2.631
_cell_volume                     3222.037
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      297
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            56237
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.619
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_T_max  0.8596
_exptl_absorpt_correction_T_min  0.7318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.909
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         11313
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0864P)^2^+3.1606P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.1681
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7901
_reflns_number_total             11313
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00816e2.cif
_cod_data_source_block           jt_sq
_cod_original_cell_volume        3222.0
_cod_database_code               7245501
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32)
\\sim Ueq, Uanis(C30A) \\sim Ueq, Uanis(C32A) \\sim Ueq, Uanis(C29A) \\sim Ueq,
Uanis(C31A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 N1, C29, C29A, C30, C30A, C31, C31A, C32, C32A, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=
 Sof(H32A)=1-FVAR(1)
 Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26), C27(H27),
  C29(H29), C29A(H29A), C30(H30), C30A(H30A), C31(H31), C31A(H31A), C32(H32),
 C32A(H32A), C37(H37), C38(H38), C39(H39), C40(H40)
5.b X=CH2 refined with riding coordinates:
 N5(H5A,H5B)
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_shelx_res_checksum              17133
_shelx_hkl_checksum              63662
_shelx_fab_checksum              97042
_platon_squeeze_special_details
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A solvent mask was calculated and 588 electrons were 
found in a volume of 1707\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
4[H2O], 3[C3H7NO] per Asymmetric Unit 
which account for 320 electrons 
per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'