Aromatic dicarboxylates induced structural diversity of Cd<sup>II</sup> metal-organic frameworks from a 2D layer to a 3D pillar-layer network for fluorescence sensing of cations, anions and L-serine.
Yang, Hong-Li; Zhang, Rui-Jie; Zheng, Teng-Fei; Cao, Chen; Peng, Yan; Chen, Jing-Lin; Wen, He-Rui; Liu, Sui-Jun; Dalton transactions (Cambridge, England : 2003) 54 (2025) 10742–10750; doi:10.1039/d5dt00305a

data_7718906
_publ_section_title
;
 Aromatic dicarboxylates induced structural diversity of Cd<sup>II</sup>
 metal-organic frameworks from a 2D layer to a 3D pillar-layer network for
 fluorescence sensing of cations, anions and L-serine.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10742
_journal_page_last               10750
_journal_paper_doi               10.1039/d5dt00305a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C34 H20 Cd N6 O5 S, 1[H2O]'
_chemical_formula_sum            'C34 H22 Cd N6 O6 S'
_chemical_formula_weight         755.03
_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     iterative
_audit_creation_date             2025-04-29
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-05-02 deposited with the CCDC.	2025-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                72.616(2)
_cell_angle_beta                 80.403(2)
_cell_angle_gamma                68.801(2)
_cell_formula_units_Z            2
_cell_length_a                   11.1258(2)
_cell_length_b                   11.5255(2)
_cell_length_c                   13.2445(3)
_cell_measurement_reflns_used    2040
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.9230
_cell_measurement_theta_min      2.3270
_cell_volume                     1507.81(6)
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20307
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         1.962
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5319
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0300
_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^)+(0.0523P)^2^+0.9195P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0925
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4796
_reflns_number_total             5319
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00305a2.cif
_cod_data_source_block           1_a
_cod_depositor_comments
'Adding full bibliography for 7718906--7718907.cif.'
_cod_database_code               7718906
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.912
_shelx_estimated_absorpt_t_min   0.897
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 H4-H10
 2.12 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C2(H2), C4(H4), C7(H7), C10(H10), C11(H11), C14(H14),
 C18(H18), C17(H17), C19(H19), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26),
  C30(H30), C31(H31), C32(H32), C34(H34)
;
_shelx_res_checksum              28642
_shelx_hkl_checksum              58089
_shelx_fab_checksum              48254
_platon_squeeze_special_details
;
A solvent mask was calculated and 21 electrons were 
found in a volume of 95\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
1[H2O] per formula unit 
which account for 20 electrons 
per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'