Novel Chemosensor for the Visual Detection of Copper(II) in Aqueous Solution at the ppm Level
Vadapalli Chandrasekhar; Sourav Das; Rajeev Yadav; Sakiat Hossain; Rashmi Parihar; Ganesh Subramaniam; Pratik Sen; Inorganic Chemistry 51 (2012) 8664–8666; doi:10.1021/ic301399a

data_4330122
_publ_section_title
;
 Novel Chemosensor for the Visual Detection of Copper(II) in Aqueous
 Solution at the ppm Level
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8664
_journal_page_last               8666
_journal_paper_doi               10.1021/ic301399a
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C25 H42 N2 O15 Zn2'
_chemical_formula_weight         741.39
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.342(3)
_cell_length_b                   14.011(3)
_cell_length_c                   26.379(5)
_cell_measurement_temperature    100(2)
_cell_volume                     6040(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0810
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            29274
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         4.09
_exptl_absorpt_coefficient_mu    1.664
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.565008
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_description       block
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          0.084
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.042
_refine_diff_density_max         1.618
_refine_diff_density_min         -1.345
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5313
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0787P)^2^+10.9675P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1446
_reflns_number_gt                4266
_reflns_number_total             5313
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301399a_si_002.cif
_cod_data_source_block           30decc
_cod_original_cell_volume        6040.1(19)
_cod_original_formula_sum        'C25 H42 N2 O15 Zn2 '
_cod_database_code               4330122