Synthesis, Structures and Cr 2 O 7 2-Fluorescent Sensing Properties of Novel Zn(Ⅱ)/Cd(Ⅱ) Metal-Organic Frameworks with Diverse N/O-Donor Ligands
Zhao, Tian-Yi; Gao, Qian; Gao, Shu-Man; Chen, Zhen; Zhang, Wen-Jing; Fan, Wen-Jie; Liu, Hailong; Guo, Chunsheng; Zhang, Dong-Mei; Zhang, Xia; CrystEngComm  (2025) –; doi:10.1039/D5CE00896D

data_7251232
_publ_section_title
;
 Synthesis, Structures and Cr 2 O 7 2-Fluorescent Sensing Properties of
 Novel Zn(&#x2161;)/Cd(&#x2161;) Metal-Organic Frameworks with Diverse
 N/O-Donor Ligands
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D5CE00896D
_journal_year                    2025
_chemical_formula_moiety
'0.5(C92 H60 Cd6 N12 O32), 4(H2 O), 2(C4 H8 O2)'
_chemical_formula_sum            'C54 H54 Cd3 N6 O24'
_chemical_formula_weight         1508.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-12-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-12-26 deposited with the CCDC.	2025-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.2600(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.8343(2)
_cell_length_b                   18.3219(4)
_cell_length_c                   13.3714(3)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.388
_cell_measurement_theta_min      2.655
_cell_volume                     2887.07(10)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26540
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.402
_diffrn_reflns_theta_min         2.055
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.184
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0662 before and 0.0546 after correction. The Ratio of minimum to maximum transmission is 0.8831. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.822
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         5823
_refine_ls_number_restraints     502
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0265P)^2^+6.9471P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0804
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4863
_reflns_number_total             5823
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00896d2.cif
_cod_data_source_block           gq1_0m
_cod_database_code               7251232
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.943
_shelx_estimated_absorpt_t_min   0.871
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(O12) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(O11) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: H24A(0.5) H24B(0.5) H24C(0.5) H24D(0.5) O12(0.5) C29(0.5)
 H29A(0.5) H29B(0.5) C28(0.5) H28A(0.5) H28B(0.5) C26(0.5) H26A(0.5) H26B(0.5)
 O11(0.5) C25(0.5) H25A(0.5) H25B(0.5) C30(0.5) H30A(0.5) H30B(0.5) C27(0.5)
 H27A(0.5) H27B(0.5)
5.a Free rotating group:
 O10(H10A,H10B), O9(H9A,H9B)
5.b Rotating group:
 O8(H8A,H8B)
5.c Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C24(H24C,H24D), C29(H29A,H29B), C28(H28A,H28B), C26(H26A,
 H26B), C25(H25A,H25B), C30(H30A,H30B), C27(H27A,H27B)
5.d Aromatic/amide H refined with riding coordinates:
 C10(H10), C8(H8), C3(H3), C6(H6), C12(H12), C20(H20), C22(H22), C11(H11),
 C19(H19), C15(H15), C23(H23), C16(H16), C17(H17)
;
_olex2_submission_special_instructions 'No special instructions were received'