Quinoline-based fluorescent zinc sensors with enhanced fluorescence intensity, Zn/Cd selectivity and metal binding affinity by conformational restriction.
Mikata, Yuji; Sato, Yumi; Takeuchi, Saaya; Kuroda, Yasuko; Konno, Hideo; Iwatsuki, Satoshi; Dalton transactions (Cambridge, England : 2003) 42 (2013) 9688–9698; doi:10.1039/c3dt50719j

data_7023100
_publ_section_title
;
 Quinoline-based fluorescent zinc sensors with enhanced fluorescence
 intensity, Zn/Cd selectivity and metal binding affinity by conformational
 restriction.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9688
_journal_page_last               9698
_journal_paper_doi               10.1039/c3dt50719j
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C46 H42 Cd Cl2 N6 O8'
_chemical_formula_sum            'C46 H42 Cd Cl2 N6 O8'
_chemical_formula_weight         990.19
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 112.8778(14)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   15.6590(6)
_cell_length_b                   20.5854(5)
_cell_length_c                   13.7274(5)
_cell_measurement_reflns_used    6191
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.13
_cell_volume                     4076.9(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15626
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             2024.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.500
_refine_diff_density_min         -1.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4560
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0703P)^2^+24.5944P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1411
_reflns_number_gt                4310
_reflns_number_total             4560
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c3dt50719j.txt
_cod_data_source_block           TQDACH-CdClO4-120105
_cod_original_cell_volume        4076.9(3)
_cod_database_code               7023100