Quinoline-attached triazacyclononane (TACN) derivatives as fluorescent zinc sensors.
Mikata, Yuji; Nodomi, Yuki; Kizu, Asako; Konno, Hideo; Dalton transactions (Cambridge, England : 2003) 43 (2014) 1684–1690; doi:10.1039/c3dt52107a

data_7028342
_publ_section_title
;
 Quinoline-attached triazacyclononane (TACN) derivatives as fluorescent
 zinc sensors.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1684
_journal_page_last               1690
_journal_paper_doi               10.1039/c3dt52107a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C48 H52 Cd Cl2 N6 O14'
_chemical_formula_sum            'C48 H52 Cd Cl2 N6 O14'
_chemical_formula_weight         1120.29
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                78.273(5)
_cell_angle_beta                 79.581(5)
_cell_angle_gamma                74.864(5)
_cell_formula_units_Z            2
_cell_length_a                   11.0062(17)
_cell_length_b                   11.1912(17)
_cell_length_c                   20.600(4)
_cell_measurement_reflns_used    6439
_cell_measurement_temperature    153
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.02
_cell_volume                     2376.2(7)
_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      153
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0176
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23551
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             1152.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.420
_refine_diff_density_min         -1.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     828
_refine_ls_number_reflns         10707
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0652P)^2^+2.5647P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1137
_reflns_number_gt                10055
_reflns_number_total             10707
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c3dt52107a.txt
_cod_data_source_block           6-MeOTQEN-Cd(ClO4)2-130404
_cod_database_code               7028342