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_7023101
_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         'C47.50 H52 Cd Cl2 N6 O11.50'
_chemical_formula_sum            'C47.5 H52 Cd Cl2 N6 O11.5'
_chemical_formula_weight         1074.28
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 105.8950(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   27.2692(7)
_cell_length_b                   16.0487(3)
_cell_length_c                   22.2666(5)
_cell_measurement_reflns_used    23835
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      3.02
_cell_volume                     9372.1(4)
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0248
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            71588
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             4424.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         2.530
_refine_diff_density_min         -1.780
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1225
_refine_ls_number_reflns         21185
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0839P)^2^+30.5326P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1683
_reflns_number_gt                17811
_reflns_number_total             21185
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c3dt50719j.txt
_cod_data_source_block           1-isoTQDACH-CdClO4-111107
_cod_original_formula_sum        'C47.50 H52 Cd Cl2 N6 O11.50'
_cod_database_code               7023101