Development of a novel carboxamide-based off‒on switch fluorescence sensor: Hg2+, Zn2+ and Cd2+
Kiani, Mahsa; Bagherzadeh, Mojtaba; Meghdadi, Soraia; Rabiee, Navid; Abbasi, Alireza; Schenk-Joß, Kurt; Tahriri, Mohammadreza; Tayebi, Lobat; Webster, Thomas J.; New Journal of Chemistry 44 (2020) 11841–11852; doi:10.1039/D0NJ02595J

data_7059758
_publ_section_title
;
 Development of a novel carboxamide-based off--on switch fluorescence
 sensor: Hg2+, Zn2+ and Cd2+
;
_journal_issue                   27
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11841
_journal_page_last               11852
_journal_paper_doi               10.1039/D0NJ02595J
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C18 H16 Cd N6 O4 S2, C H4 O'
_chemical_formula_sum            'C19 H20 Cd N6 O5 S2'
_chemical_formula_weight         588.93
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_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2019-12-09 deposited with the CCDC.	2020-06-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_volume                     2485.8(9)
_computing_cell_refinement       'MAR345 dtb Program Manual(1.24-4, 2013)'
_computing_data_collection       'MAR345 dtb Program Manual(1.24-4, 2013)'
_computing_data_reduction        'MAR345 dtb Program Manual(1.24-4, 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  MAR345-dtb
_diffrn_measurement_method       'image-plate detector - phi oscillation'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0701
_diffrn_reflns_Laue_measured_fraction_full 0.970
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_diffrn_reflns_limit_k_min       -17
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_exptl_absorpt_correction_T_min  0.91522
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
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_exptl_crystal_description       needle
_exptl_crystal_F_000             1184
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_refine_ls_number_reflns         2198
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_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0744
_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^)+(0.0795P)^2^+3.6186P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1759
_refine_ls_wR_factor_ref         0.1858
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1900
_reflns_number_total             2198
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj02595j1.cif
_cod_data_source_block           final
_cod_depositor_comments
;Adding full bibliography for 7059758--7059759.cif.

 Adding full bibliography for 7059758--7059759.cif.
;
_cod_database_code               7059758
_shelx_estimated_absorpt_t_min   0.496
_shelx_estimated_absorpt_t_max   0.854
_shelxl_version_number           2014-3
_shelx_res_checksum              65375