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_7028338
_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         'C39 H42 Cl2 N6 O11 Zn'
_chemical_formula_sum            'C39 H42 Cl2 N6 O11 Zn'
_chemical_formula_weight         907.08
_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                 112.9761(17)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.7431(4)
_cell_length_b                   37.9514(11)
_cell_length_c                   11.4609(4)
_cell_measurement_reflns_used    8105
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.13
_cell_volume                     3901.6(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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0240
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            33276
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.837
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             1880.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.810
_refine_diff_density_min         -1.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     727
_refine_ls_number_reflns         8893
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0404P)^2^+3.3937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0953
_reflns_number_gt                8318
_reflns_number_total             8893
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c3dt52107a.txt
_cod_data_source_block           6-MeOTQTACN-ZnClO4-111109-
_cod_original_cell_volume        3901.6(3)
_cod_database_code               7028338