A new Cd(ii)-based MOF displaying flu topology as a highly sensitive and selective photoluminescent sensor for ferric and chromate ions
Lan, Xue; Yang, Li; Wang, Jun; Lu, Lu; Muddassir, Mohd.; Srivastava, Devyani; Kushwaha, Aparna; Kumar, Abhinav; Pan, Ying; CrystEngComm 26 (2024) 5371–5379; doi:10.1039/D4CE00645C

data_7249237
_publ_section_title
;
 A new Cd(ii)-based MOF displaying flu topology as a highly sensitive and
 selective photoluminescent sensor for ferric and chromate ions
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              5371
_journal_page_last               5379
_journal_paper_doi               10.1039/D4CE00645C
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         '2(C15H22N4)^2+, [Cd3 (C23H9O10)2]^4-^'
_chemical_formula_sum            'C76 H62 Cd3 N8 O20'
_chemical_formula_weight         1744.53
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-07-19 deposited with the CCDC.	2024-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                86.6362(8)
_cell_angle_beta                 88.2811(8)
_cell_angle_gamma                76.7955(7)
_cell_formula_units_Z            2
_cell_length_a                   13.3139(6)
_cell_length_b                   13.6689(6)
_cell_length_c                   19.2341(9)
_cell_measurement_reflns_used    9322
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5706
_cell_measurement_theta_min      2.2538
_cell_volume                     3401.4(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.939
_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       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20808
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.663
_diffrn_reflns_theta_min         2.550
_exptl_absorpt_coefficient_mu    1.015
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_description       prism
_exptl_crystal_F_000             1756
_refine_diff_density_max         0.940
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         14911
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0373P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0750
_reflns_number_gt                12024
_reflns_number_total             14911
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00645c2.cif
_cod_data_source_block           cd
_cod_depositor_comments          'Adding full bibliography for 7249237.cif.'
_cod_database_code               7249237
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              79174
_shelx_hkl_checksum              10624
_shelx_fab_checksum              87865