Cd^II^-based compound as a multi-responsive fluorescent probe for sensing Fe^III^ cations and Cr^VI^ oxyanions
An, Yan-Yan; Su, Li-Jun; Zhao, Xin; Yan, Juan-Zhi; Acta Crystallographica Section C 78 (2022) –; doi:10.1107/S2053229622009445

data_2022681
_publ_section_title
;
 Cd^II^-based compound as a multi-responsive fluorescent probe for sensing
 Fe^III^ cations and Cr^VI^ oxyanions
;
_journal_coeditor_code           EF3033
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229622009445
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C16 H12 O7'
_chemical_formula_moiety         'C16 H12 O7'
_chemical_formula_sum            'C16 H12 O7'
_chemical_formula_weight         316.26
_chemical_name_common
;
5-[(3-Carboxyphenoxy)methyl]isophthalic acid
;
_chemical_name_systematic
;
5-[(3-Carboxyphenoxy)methyl]benzene-1,3-dicarboxylic acid
;
_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
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_cell_angle_alpha                90
_cell_angle_beta                 94.310(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4465(4)
_cell_length_b                   8.0745(5)
_cell_length_c                   23.1600(13)
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_cell_measurement_temperature    298(2)
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_cell_measurement_theta_min      2.82
_cell_volume                     1388.60(14)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298(2)
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_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_limit_l_min       -36
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.657
_diffrn_reflns_theta_min         3.078
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.6901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2001)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_description       needle
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.261
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5480
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0628
_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^)+(0.0425P)^2^+1.0066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1466
_reflns_number_gt                3308
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ef3033sup1.cif
_cod_data_source_block           H3L
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2022681
_shelx_estimated_absorpt_t_min   0.965
_shelx_estimated_absorpt_t_max   0.988
_shelx_hkl_checksum              8386
_shelx_res_checksum              12425
_cod_database_fobs_code 2022681