Highly Selective Fluorescence Detection of Cu2+ in Water by Chiral Dimeric Zn2+ Complexes through Direct Displacement
Snehadrinarayan Khatua; Shin Hei Choi; Junseong Lee; Jung Oh Huh; Youngkyu Do; David G. Churchill; Inorganic Chemistry 48 (2009) 1799–1801; doi:10.1021/ic802314u

data_4301639
_publ_contact_author_address
;
Molecular Logic Gate Lab
Department of Chemistry
Korean Advanced Institute of Science & Technology
Republic of Korea
;
_publ_contact_author_email       dchurchill@kaist.ac.kr','s.khatua@kaist.ac.kr
_publ_section_title
;
Highly Selective Fluorescence Detection of Cu2+ in Water by Chiral Dimeric
Zn2+ Complexes through Direct Displacement
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1799
_journal_page_last               1801
_journal_paper_doi               10.1021/ic802314u
_journal_volume                  48
_journal_year                    2009
_chemical_absolute_configuration syn
_chemical_formula_sum            'C26 H40 N6 O15 Zn2'
_chemical_formula_weight         807.38
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_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                 98.633(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.6098(14)
_cell_length_b                   7.9168(6)
_cell_length_c                   10.8334(8)
_cell_measurement_reflns_used    490
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.15
_cell_measurement_theta_min      2.10
_cell_volume                     1662.8(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0778
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7387
_diffrn_reflns_theta_full        25.67
_diffrn_reflns_theta_max         25.67
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    1.521
_exptl_absorpt_correction_T_max  0.9278
_exptl_absorpt_correction_T_min  0.7506
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.038(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3015
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0192P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0777
_reflns_number_gt                2397
_reflns_number_total             3015
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802314u_si_002.cif
_cod_data_source_block           dave27
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Empirical' changed to 'empirical'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4301639