Bi-component sensing platform for the detection of Cd<sup>2+</sup>, Fe<sup>2+</sup>and Fe<sup>3+</sup> ions.
Sendh, Jagajiban; Baruah, Jubaraj B.; RSC advances 14 (2024) 27153–27161; doi:10.1039/d4ra04655b

data_7249244
_publ_section_title
;
 Bi-component sensing platform for the detection of Cd<sup>2+</sup>,
 Fe<sup>2+</sup>and Fe<sup>3+</sup> ions.
;
_journal_issue                   37
_journal_name_full               'RSC advances'
_journal_page_first              27153
_journal_page_last               27161
_journal_paper_doi               10.1039/d4ra04655b
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C14 H6 Fe N2 O8, C18 H12 N3 O3, H2 O'
_chemical_formula_sum            'C32 H20 Fe N5 O12'
_chemical_formula_weight         722.38
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-06-02 deposited with the CCDC.	2024-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                117.038(16)
_cell_angle_beta                 92.27(2)
_cell_angle_gamma                98.607(15)
_cell_formula_units_Z            2
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_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.63
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_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
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_diffrn_measured_fraction_theta_max 0.983
_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  0.0429
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.983
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_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35011
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.204
_diffrn_reflns_theta_max         25.204
_diffrn_reflns_theta_min         2.658
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_description       block
_exptl_crystal_F_000             738
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         5296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0375
_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^)+(0.0629P)^2^+0.6209P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1062
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4756
_reflns_number_total             5296
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ra04655b2.cif
_cod_data_source_block           Complex1
_cod_database_code               7249244
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              31862
_shelx_hkl_checksum              20503