Zinc-specific intramolecular excimer formation in TQEN derivatives: fluorescence and zinc binding properties of TPEN-based hexadentate ligands.
Mikata, Yuji; Takeuchi, Saaya; Higuchi, Eri; Ochi, Ayaka; Konno, Hideo; Yanai, Kazuma; Sato, Shin-Ichiro; Dalton transactions (Cambridge, England : 2003) 43 (2014) 16377–16386; doi:10.1039/c4dt01847h

data_7032230
_publ_section_title
;
 Zinc-specific intramolecular excimer formation in TQEN derivatives:
 fluorescence and zinc binding properties of TPEN-based hexadentate
 ligands.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16377
_journal_page_last               16386
_journal_paper_doi               10.1039/c4dt01847h
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C34 H32 N6'
_chemical_formula_sum            'C34 H32 N6'
_chemical_formula_weight         524.67
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_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                107.863(10)
_cell_angle_beta                 92.769(9)
_cell_angle_gamma                102.293(7)
_cell_formula_units_Z            2
_cell_length_a                   10.183(6)
_cell_length_b                   11.355(7)
_cell_length_c                   13.428(7)
_cell_measurement_reflns_used    5390
_cell_measurement_temperature    153
_cell_measurement_theta_max      31.40
_cell_measurement_theta_min      1.94
_cell_volume                     1433.1(14)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_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    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153
_diffrn_detector_area_resol_mean 14.222
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             556.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
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_refine_ls_number_reflns         6331
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_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0593P)^2^+0.3305P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1424
_reflns_number_gt                5006
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c4dt01847h2.cif
_cod_data_source_block           NN-BisoQBPEN-110210
_cod_depositor_comments
'Adding full bibliography for 7032230--7032233.cif.'
_cod_original_cell_volume        1433.1(15)
_cod_database_code               7032230