Reactivity-Based Detection of Copper(II) Ion in Water: Oxidative Cyclization of Azoaromatics as Fluorescence Turn-On Signaling Mechanism
Junyong Jo; Ho Yong Lee; Wenjun Liu; András Olasz; Chun-Hsing Chen; Dongwhan Lee; Journal of the American Chemical Society 134 (2012) 16000–16007; doi:10.1021/ja307316s

data_4118683
_publ_section_title
;
 Reactivity-Based Detection of Copper(II) Ion in Water: Oxidative
 Cyclization of Azoaromatics as Fluorescence Turn-On Signaling Mechanism
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16000
_journal_page_last               16007
_journal_paper_doi               10.1021/ja307316s
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C16 H21.00 N5.00'
_chemical_formula_sum            'C16 H21 N5'
_chemical_formula_weight         283.38
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             11-10-09
_audit_creation_method           CRYSTALS_ver_14.06
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.6002(11)
_cell_length_b                   14.786(2)
_cell_length_c                   26.613(4)
_cell_measurement_reflns_used    2717
_cell_measurement_temperature    150
_cell_measurement_theta_max      24
_cell_measurement_theta_min      3
_cell_volume                     2990.7(7)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            10889
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         1.530
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_description       prism
_exptl_crystal_F_000             1216.000
_exptl_crystal_size_max          0.665
_exptl_crystal_size_mid          0.326
_exptl_crystal_size_min          0.066
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0759
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2642
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0843
_refine_ls_shift/su_max          0.0123851
_refine_ls_shift/su_mean         0.0013321
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.03P)^2^ + 6.29P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1765
_refine_ls_wR_factor_gt          0.1617
_refine_ls_wR_factor_ref         0.1765
_reflns_limit_h_max              9
_reflns_limit_h_min              0
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              31
_reflns_limit_l_min              0
_reflns_number_gt                2430
_reflns_number_total             2642
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.19
_oxford_diffrn_Wilson_scale      249.34
_oxford_refine_ls_r_factor_ref   0.0917
_oxford_refine_ls_scale          0.06858(3)
_oxford_reflns_number_all        2642
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'mo_11074_0m in Pbca'
_cod_data_source_file            ja307316s_si_003.cif
_cod_data_source_block           11074
_cod_original_sg_symbol_H-M      'P b c a '
_cod_original_formula_sum        'C16 H21.00 N5.00'
_cod_database_code               4118683