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_7251234
_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         '0.25(C224 H176 N40 O64 Zn12)'
_chemical_formula_sum            'C56 H44 N10 O16 Zn3'
_chemical_formula_weight         1309.12
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-01-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-02-21 deposited with the CCDC.	2025-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.089(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.269(3)
_cell_length_b                   9.8306(10)
_cell_length_c                   22.037(2)
_cell_measurement_reflns_used    9682
_cell_measurement_temperature    170
_cell_measurement_theta_max      26.316
_cell_measurement_theta_min      2.212
_cell_volume                     5694.7(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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_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  0.0513
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31745
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.517
_diffrn_reflns_theta_min         1.957
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.332
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0705 before and 0.0508 after correction. The Ratio of minimum to maximum transmission is 0.8802. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_description       block
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
TITL 0117gq_0m_a.res in C2/c
CELL   29.2690    9.8306   22.0370     90.00    116.09     90.00
SPGR C2/c
C101 0.214 0.252 0.417 !       2.66 eA-3
C102 0.500 0.063 0.246 !       2.65 eA-3
C103 0.021 0.496 0.301 !       2.37 eA-3
Q104 0.971 0.307 0.182 !       2.10 eA-3
C105 0.079 0.311 0.840 !       1.94 eA-3
Q106 0.337 0.432 0.935 !       1.73 eA-3
Q107 0.541 0.406 0.837 !       1.38 eA-3
Q108 0.058 0.216 0.370 !       1.22 eA-3
Q109 0.290 0.311 0.339 !       1.07 eA-3
Q110 0.695 0.369 0.125 !       0.97 eA-3
Q111 0.804 0.382 0.305 !       0.72 eA-3
Q112 0.731 0.410 0.139 !       0.71 eA-3
Q113 0.132 0.034 0.482 !       0.70 eA-3
Q114 0.681 0.435 0.439 !       0.69 eA-3
Q115 0.812 0.470 0.075 !       0.66 eA-3
Q116 0.905 0.409 0.100 !       0.61 eA-3
Q117 0.500 0.354 0.350 !       0.60 eA-3
Q118 0.792 0.034 0.393 !       0.59 eA-3
Q119 0.061 0.350 0.205 !       0.57 eA-3
Q120 0.264 0.307 0.723 !       0.57 eA-3
Q121 0.854 0.195 0.359 !       0.56 eA-3
Q122 0.172 0.437 0.253 !       0.55 eA-3
Q123 0.335 0.281 0.995 !       0.54 eA-3
Q124 0.653 0.347 0.220 !       0.54 eA-3
Q125 0.641 0.368 0.011 !       0.53 eA-3
Q126 0.311 0.439 0.419 !       0.52 eA-3
Q127 0.618 0.497 0.289 !       0.52 eA-3
Q128 0.149 0.226 0.116 !       0.52 eA-3
Q129 0.613 0.033 0.282 !       0.51 eA-3
;
_refine_diff_density_max         1.882
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         5863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0653
_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^)+(0.0795P)^2^+36.1588P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1617
_refine_ls_wR_factor_ref         0.1807
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4433
_reflns_number_total             5863
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00896d2.cif
_cod_data_source_block           0117gq_0m_sq
_cod_database_code               7251234
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.949
_shelx_estimated_absorpt_t_min   0.825
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O8(H8A,H8B)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C25(H25A,H25B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C12(H12), C28(H28), C5(H5), C7(H7), C26(H26), C17(H17),
 C15(H15), C11(H11), C20(H20), C27(H27), C16(H16), C21(H21), C23(H23), C24(H24)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'