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_4338822
_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         'C48 H44 Cu4 N10 O14, 2(C H3 O)'
_chemical_formula_sum            'C50 H50 Cu4 N10 O16'
_chemical_formula_weight         1301.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-01-16 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 94.197(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.9232(5)
_cell_length_b                   15.2216(10)
_cell_length_c                   19.3282(13)
_cell_measurement_reflns_used    2499
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.23
_cell_measurement_theta_min      2.50
_cell_volume                     2618.2(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      150(2)
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_unetI/netI     0.0973
_diffrn_reflns_Laue_measured_fraction_full 0.919
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10822
_diffrn_reflns_point_group_measured_fraction_full 0.919
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.356
_diffrn_reflns_theta_min         2.113
_exptl_absorpt_coefficient_mu    1.684
_exptl_absorpt_correction_T_max  0.690
_exptl_absorpt_correction_T_min  0.562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_description       prism
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         4371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0439P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1170
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3061
_reflns_number_total             4371
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic500313m_si_001.cif
_cod_data_source_block           R-Cu2+
_cod_depositor_comments
'Adding full bibliography for 4338822--4338823.cif.'
_cod_database_code               4338822
_shelx_estimated_absorpt_t_min   0.518
_shelx_estimated_absorpt_t_max   0.708
_shelxl_version_number           2013-4
_shelx_res_checksum              66475
_shelx_hkl_checksum              83237