Differentially selective chemosensor with fluorescence off-on responses on cu(2+) and zn(2+) ions in aqueous media and applications in pyrophosphate sensing, live cell imaging, and cytotoxicity.
Anbu, Sellamuthu; Ravishankaran, Rajendran; Guedes da Silva, M Fátima C; Karande, Anjali A.; Pombeiro, Armando J. L.; Inorganic chemistry 53 (2014) 6655–6664; doi:10.1021/ic500313m

data_4338823
_publ_section_title
;
 Differentially selective chemosensor with fluorescence off-on responses
 on cu(2+) and zn(2+) ions in aqueous media and applications in
 pyrophosphate sensing, live cell imaging, and cytotoxicity.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6655
_journal_page_last               6664
_journal_paper_doi               10.1021/ic500313m
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C46 H38 N8 O6 Zn2'
_chemical_formula_sum            'C46 H38 N8 O6 Zn2'
_chemical_formula_weight         929.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 122.8490(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.8851(9)
_cell_length_b                   15.0765(5)
_cell_length_c                   16.2798(6)
_cell_measurement_reflns_used    6723
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.17
_cell_measurement_theta_min      2.52
_cell_volume                     5131.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II PHOTON 100 detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0962
_diffrn_reflns_av_unetI/netI     0.0724
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27209
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.470
_diffrn_reflns_theta_min         2.562
_exptl_absorpt_coefficient_mu    0.984
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_description       prism
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.090
_platon_squeeze_details
;
;
_refine_diff_density_max         1.078
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4739
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0698
_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^)+(0.1400P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1777
_refine_ls_wR_factor_ref         0.1968
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3212
_reflns_number_total             4739
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic500313m_si_001.cif
_cod_data_source_block           R-Zn2+
_cod_depositor_comments
'Adding full bibliography for 4338822--4338823.cif.'
_cod_database_code               4338823
_shelx_estimated_absorpt_t_min   0.694
_shelx_estimated_absorpt_t_max   0.917
_shelxl_version_number           2013-4
_shelx_res_checksum              8745
_shelx_hkl_checksum              95584