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_7251231
_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         'C17 H9 Cd2 O13'
_chemical_formula_sum            'C17 H9 Cd2 O13'
_chemical_formula_weight         646.04
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-11-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-11-15 deposited with the CCDC.	2025-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                65.462(2)
_cell_angle_beta                 87.164(2)
_cell_angle_gamma                73.987(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0673(5)
_cell_length_b                   12.1755(6)
_cell_length_c                   12.6195(6)
_cell_measurement_reflns_used    3417
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.194
_cell_measurement_theta_min      2.420
_cell_volume                     1348.78(12)
_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 0.980
_diffrn_measured_fraction_theta_max 0.978
_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  0.0756
_diffrn_reflns_av_unetI/netI     0.1063
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14546
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.332
_diffrn_reflns_theta_min         1.916
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.629
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1173 before and 0.0644 after correction. The Ratio of minimum to maximum transmission is 0.8986. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_description       block
_exptl_crystal_F_000             622
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
TITL zghy1_0m_a.res in P-1
CELL   10.0673   12.1755   12.6195     65.46     87.16     73.99
SPGR P-1
C101 0.849 0.855 0.184 !      11.18 eA-3
C102 0.743 0.078 0.201 !       9.62 eA-3
C103 0.787 0.061 0.422 !       6.18 eA-3
Q104 0.064 0.147 0.410 !       5.92 eA-3
C105 0.472 0.052 0.232 !       4.93 eA-3
C106 0.477 0.847 0.437 !       4.73 eA-3
C107 0.451 0.154 0.454 !       4.30 eA-3
C108 0.571 0.718 0.440 !       3.59 eA-3
C109 0.365 0.031 0.504 !       3.43 eA-3
Q110 0.533 0.655 0.467 !       3.20 eA-3
Q111 0.507 0.050 0.093 !       3.00 eA-3
Q112 0.497 0.047 0.153 !       2.86 eA-3
Q113 0.229 0.158 0.360 !       2.74 eA-3
C114 0.466 0.889 0.477 !       2.69 eA-3
C115 0.793 0.964 0.487 !       2.69 eA-3
Q116 0.895 0.098 0.377 !       2.48 eA-3
Q117 0.427 0.141 0.151 !       2.46 eA-3
Q118 0.587 0.159 0.427 !       2.39 eA-3
Q119 0.851 0.436 0.306 !       2.29 eA-3
Q120 0.812 0.156 0.375 !       2.25 eA-3
C121 0.707 0.984 0.418 !       2.20 eA-3
C122 0.502 1.002 0.028 !       2.18 eA-3
Q123 0.026 0.312 0.048 !       2.18 eA-3
Q124 0.732 0.124 0.444 !       2.15 eA-3
C125 0.709 0.029 0.487 !       2.15 eA-3
C126 0.542 0.798 0.390 !       2.14 eA-3
Q127 0.906 0.377 0.452 !       2.13 eA-3
Q128 0.521 0.283 0.483 !       2.11 eA-3
Q129 0.270 0.266 0.498 !       2.10 eA-3
C130 0.220 0.971 0.468 !       2.10 eA-3
Q131 0.418 0.251 0.385 !       2.06 eA-3
C132 0.344 0.137 0.485 !       2.00 eA-3
C133 0.521 0.097 0.441 !       1.99 eA-3
C134 0.472 0.982 0.472 !       1.99 eA-3
Q135 0.908 0.105 0.451 !       1.99 eA-3
Q136 0.074 0.221 0.041 !       1.97 eA-3
C137 0.398 0.967 0.470 !       1.95 eA-3
Q138 0.082 0.035 0.425 !       1.94 eA-3
C139 0.340 0.046 0.405 !       1.93 eA-3
C140 0.537 0.965 0.310 !       1.92 eA-3
C141 0.550 0.921 0.467 !       1.89 eA-3
C142 0.812 0.907 0.437 !       1.89 eA-3
C143 0.430 0.252 0.467 !       1.87 eA-3
Q144 0.400 0.346 0.473 !       1.82 eA-3
C145 0.511 0.869 0.282 !       1.79 eA-3
Q146 0.996 0.409 0.014 !       1.79 eA-3
C147 0.562 0.091 0.167 !       1.77 eA-3
C148 0.778 0.064 0.294 !       1.76 eA-3
C149 0.492 0.949 0.248 !       1.75 eA-3
C150 0.726 0.937 0.299 !       1.75 eA-3
Q151 0.920 0.192 0.366 !       1.74 eA-3
C152 0.320 0.125 0.425 !       1.74 eA-3
C153 0.412 0.983 0.316 !       1.73 eA-3
Q154 0.245 0.858 0.490 !       1.72 eA-3
C155 0.619 0.057 0.362 !       1.71 eA-3
Q156 0.898 0.974 0.219 !       1.70 eA-3
Q157 0.101 0.216 0.437 !       1.70 eA-3
C158 0.855 0.969 0.434 !       1.70 eA-3
Q159 0.678 0.033 0.085 !       1.70 eA-3
C160 0.563 0.860 0.361 !       1.69 eA-3
Q161 0.845 0.876 0.019 !       1.69 eA-3
Q162 0.078 0.144 0.343 !       1.68 eA-3
Q163 0.748 0.033 0.016 !       1.68 eA-3
C164 0.784 0.969 0.340 !       1.68 eA-3
Q165 0.498 0.844 0.217 !       1.68 eA-3
Q166 0.412 0.029 0.076 !       1.68 eA-3
C167 0.630 0.751 0.467 !       1.67 eA-3
C168 0.273 0.109 0.436 !       1.67 eA-3
Q169 0.247 0.017 0.390 !       1.66 eA-3
C170 0.701 1.001 0.202 !       1.65 eA-3
Q171 0.770 0.780 0.434 !       1.64 eA-3
Q172 0.875 0.782 0.036 !       1.64 eA-3
C173 0.810 0.974 0.254 !       1.64 eA-3
Q174 0.097 0.921 0.372 !       1.60 eA-3
Q175 0.845 0.935 0.108 !       1.60 eA-3
Q176 0.682 0.205 0.356 !       1.59 eA-3
Q177 0.780 0.794 0.164 !       1.59 eA-3
Q178 0.961 0.082 0.312 !       1.58 eA-3
Q179 0.240 0.185 0.279 !       1.58 eA-3
C180 0.827 0.962 0.169 !       1.58 eA-3
Q181 1.007 0.018 0.425 !       1.57 eA-3
Q182 0.508 0.207 0.368 !       1.57 eA-3
C183 0.364 0.031 0.360 !       1.57 eA-3
Q184 0.403 0.958 0.235 !       1.57 eA-3
Q185 0.104 0.922 0.331 !       1.56 eA-3
C186 0.502 0.988 0.371 !       1.55 eA-3
Q187 0.891 0.158 0.425 !       1.55 eA-3
Q188 0.875 0.269 0.054 !       1.55 eA-3
Q189 0.171 0.236 0.471 !       1.55 eA-3
Q190 0.217 0.185 0.434 !       1.54 eA-3
Q191 0.284 0.277 0.067 !       1.54 eA-3
C192 0.622 0.957 0.425 !       1.53 eA-3
Q193 0.047 0.905 0.408 !       1.53 eA-3
Q194 0.939 0.207 0.439 !       1.51 eA-3
Q195 0.297 0.054 0.313 !       1.51 eA-3
Q196 0.255 0.216 0.128 !       1.50 eA-3
Q197 0.472 0.161 0.078 !       1.50 eA-3
C198 0.472 0.939 0.188 !       1.50 eA-3
Q199 0.886 0.067 0.305 !       1.50 eA-3
;
_refine_diff_density_max         1.561
_refine_diff_density_min         -2.573
_refine_diff_density_rms         0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5375
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1272P)^2^+1.9612P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1865
_refine_ls_wR_factor_ref         0.2321
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3457
_reflns_number_total             5375
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00896d2.cif
_cod_data_source_block           zghy1_0m_sq
_cod_database_code               7251231
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.953
_shelx_estimated_absorpt_t_min   0.792
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O13) \\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(O10)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: O10(0.5) O11(0.5) O12(0.5) O13(0.5)
4.a Rotating group:
 O15(H15A,H15B), O14(H14A,H14B)
4.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C11(H11), C14(H14), C6(H6), C8(H8)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'