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_4301640
_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 H36 Cl Cu2 N4 Na O12'
_chemical_formula_weight         782.11
_chemical_name_systematic
;
 ?
;
_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                 94.655(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.1452(7)
_cell_length_b                   8.7748(4)
_cell_length_c                   23.3633(10)
_cell_measurement_reflns_used    7860
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.76
_cell_measurement_theta_min      0.87
_cell_volume                     3503.3(3)
_computing_cell_refinement       'Bruker APEX II'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            21229
_diffrn_reflns_theta_full        27.76
_diffrn_reflns_theta_max         27.76
_diffrn_reflns_theta_min         0.87
_exptl_absorpt_coefficient_mu    1.364
_exptl_absorpt_correction_T_max  0.8757
_exptl_absorpt_correction_T_min  0.7721
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.453
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.150
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         4390
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0650
_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^)+(0.1550P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1805
_refine_ls_wR_factor_ref         0.1978
_reflns_number_gt                3690
_reflns_number_total             4390
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802314u_si_003.cif
_cod_data_source_block           chu05_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

2023-09-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C52 H72 Cl2 Cu4 N8 Na2 O24'
_cod_original_formula_weight         1564.22
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4301640