Highly regenerative, fast colorimetric response for organo-toxin and oxo-anions in an aqueous medium using a discrete luminescent Cd(ii) complex in a heterogeneous manner with theoretical revelation
Kanzariya, Dashrathbhai B.; Khan, Tuhin S.; Das, Sourav; Lama, Prem; Bandyopadhyay, Rajib; Pal, Tapan K.; Dalton Transactions  (2022) –; doi:10.1039/D2DT00707J

data_7710017
_publ_section_title
;
 Highly regenerative, fast colorimetric response for organo-toxin and
 oxo-anions in an aqueous medium using a discrete luminescent Cd(ii)
 complex in a heterogeneous manner with theoretical revelation
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00707J
_journal_year                    2022
_chemical_formula_moiety         'C18 H12 N2 O2 Cd, 2 H2 O'
_chemical_formula_sum            'C18 H16 Cd N2 O4'
_chemical_formula_weight         436.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-09-30 deposited with the CCDC.	2022-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.258(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.6553(14)
_cell_length_b                   5.3152(6)
_cell_length_c                   11.4050(12)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.142
_cell_volume                     786.11(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8851
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         3.142
_exptl_absorpt_coefficient_mu    1.416
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_correction_T_min  0.718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1386
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0261
_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^)+1.9503P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0540
_refine_ls_wR_factor_ref         0.0601
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1129
_reflns_number_total             1386
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00707j2.cif
_cod_data_source_block           Complex
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7710017
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.718
_shelx_estimated_absorpt_t_max   0.848
_shelx_res_checksum              36693
_shelx_hkl_checksum              11494