A “turn-on”–turning-to-ratiometric sensor for zinc(ii) ions in aqueous media
Tsikalas, George K.; Lazarou, Penelope; Klontzas, Emmanuel; Pergantis, Spiros A.; Spanopoulos, Ioannis; Trikalitis, Pantelis N.; Froudakis, George E.; Katerinopoulos, Haralambos E.; RSC Adv. 4 (2014) 693–; doi:10.1039/C3RA45796F

data_7239402
_publ_section_title
;
 A &#x201C;turn-on&#x201D;--turning-to-ratiometric sensor for zinc(ii)
 ions in aqueous media
;
_journal_issue                   2
_journal_name_full               'RSC Adv.'
_journal_page_first              693
_journal_paper_doi               10.1039/C3RA45796F
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C25 H20 N4 O S'
_chemical_formula_weight         424.51
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.23(3)
_cell_angle_beta                 93.54(3)
_cell_angle_gamma                101.83(3)
_cell_formula_units_Z            2
_cell_length_a                   6.2396(12)
_cell_length_b                   10.686(2)
_cell_length_c                   16.230(3)
_cell_measurement_reflns_used    3290
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      30.62
_cell_measurement_theta_min      3.15
_cell_volume                     1054.5(4)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 0.866
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2049
_diffrn_reflns_av_sigmaI/netI    0.2691
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15308
_diffrn_reflns_theta_full        34.74
_diffrn_reflns_theta_max         34.74
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_T_max  0.9903
_exptl_absorpt_correction_T_min  0.8921
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.827
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         7861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.827
_refine_ls_R_factor_all          0.2401
_refine_ls_R_factor_gt           0.0940
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1802
_refine_ls_wR_factor_ref         0.2196
_reflns_number_gt                2235
_reflns_number_total             7861
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra45796f.txt
_cod_data_source_block           Ligand
_cod_original_cell_volume        1054.5(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7239402