An imidazole derivative-based chemodosimeter for Zn2+ and Cu2+ ions through “ON‒OFF‒ON” switching with intracellular Zn2+ detection
Ansari, Shagufi N.; Saini, Anoop K.; Kumari, Pratibha; Mobin, Shaikh M.; Inorganic Chemistry Frontiers 6 (2019) 736–; doi:10.1039/C8QI01127C

data_4349948
_publ_section_title
;
 An imidazole derivative-based chemodosimeter for Zn2+ and Cu2+ ions
 through &#x201C;ON--OFF--ON&#x201D; switching with intracellular Zn2+
 detection
;
_journal_issue                   3
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              736
_journal_paper_doi               10.1039/C8QI01127C
_journal_volume                  6
_journal_year                    2019
_chemical_formula_sum            'C56 H61.5 Cu2 N12 O8'
_chemical_formula_weight         1157.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-07-06 deposited with the CCDC.
2019-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.03(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.941(5)
_cell_length_b                   7.6098(12)
_cell_length_c                   34.505(7)
_cell_measurement_reflns_used    1196
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.7660
_cell_measurement_theta_min      3.1790
_cell_volume                     5818(2)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       \w/q-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Micro-Focus (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2812
_diffrn_reflns_av_unetI/netI     0.2206
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            29351
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         3.176
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not defined'
_exptl_crystal_description       block
_exptl_crystal_F_000             2414
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ethanol'
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_refine_diff_density_max         1.644
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.2602
_refine_ls_R_factor_gt           0.1180
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2945
_refine_ls_wR_factor_ref         0.3998
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1820
_reflns_number_total             5105
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8qi01127c2.cif
_cod_data_source_block           shelx_CCDC1
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_original_formula_sum        'C56 H61.50 Cu2 N12 O8'
_cod_database_code               4349948
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.839
_shelx_estimated_absorpt_t_max   0.851
_shelx_res_checksum              10418
_shelx_hkl_checksum              36242