A highly selective pyridoxal-based chemosensor for the detection of Zn(ii) and application in live-cell imaging; X-ray crystallography of pyridoxal-TRIS Schiff-base Zn(ii) and Cu(ii) complexes
Hussain, Anwar; Mariappan, Kadarkaraisamy; Cork, Dawson C.; Lewandowski, Luke D.; Shrestha, Prem K.; Giri, Samiksha; Wang, Xuejun; Sykes, Andrew G.; RSC Advances 11 (2021) 34181–34192; doi:10.1039/D1RA05763D

data_7243797
_publ_section_title
;
 A highly selective pyridoxal-based chemosensor for the detection of
 Zn(ii) and application in live-cell imaging; X-ray crystallography of
 pyridoxal-TRIS Schiff-base Zn(ii) and Cu(ii) complexes
;
_journal_issue                   54
_journal_name_full               'RSC Advances'
_journal_page_first              34181
_journal_page_last               34192
_journal_paper_doi               10.1039/D1RA05763D
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C12 H18 Cl Cu N2 O9, Cl O4'
_chemical_formula_sum            'C12 H18 Cl2 Cu N2 O13'
_chemical_formula_weight         532.72
_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
;
2021-07-08 deposited with the CCDC.	2021-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                86.630(17)
_cell_angle_beta                 80.725(15)
_cell_angle_gamma                74.305(14)
_cell_formula_units_Z            2
_cell_length_a                   5.877(2)
_cell_length_b                   9.125(4)
_cell_length_c                   18.214(8)
_cell_measurement_reflns_used    3771
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      2.3
_cell_volume                     927.9(7)
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2043
_diffrn_reflns_av_unetI/netI     0.1208
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24629
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.417
_diffrn_reflns_theta_min         2.266
_exptl_absorpt_coefficient_mu    1.540
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             542
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetonitrile, Diethylether'
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       0.017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         3771
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1388
_refine_ls_R_factor_gt           0.0793
_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^)+(0.0981P)^2^+4.4804P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1933
_refine_ls_wR_factor_ref         0.2299
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2240
_reflns_number_total             3771
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra05763d2.cif
_cod_data_source_block           shelx_CCDC2
_cod_database_code               7243797
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.927
_shelx_estimated_absorpt_t_max   0.985
_shelx_res_checksum              64187