TQPHEN (N,N,N',N'-tetrakis(2-quinolylmethyl)-1,2-phenylenediamine) derivatives as highly selective fluorescent probes for Cd2+.
Mikata, Yuji; Kizu, Asako; Konno, Hideo; Dalton transactions (Cambridge, England : 2003) 44 (2015) 104–109; doi:10.1039/c4dt02177k

data_7032560
_publ_section_title
;
 TQPHEN (N,N,N',N'-tetrakis(2-quinolylmethyl)-1,2-phenylenediamine)
 derivatives as highly selective fluorescent probes for Cd2+.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              104
_journal_page_last               109
_journal_paper_doi               10.1039/c4dt02177k
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C47 H40 Cd Cl2 N6 O9'
_chemical_formula_sum            'C47 H40 Cd Cl2 N6 O9'
_chemical_formula_weight         1016.18
_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                102.022(6)
_cell_angle_beta                 93.925(4)
_cell_angle_gamma                111.880(7)
_cell_formula_units_Z            2
_cell_length_a                   11.703(6)
_cell_length_b                   12.445(7)
_cell_length_c                   16.362(8)
_cell_measurement_reflns_used    5357
_cell_measurement_temperature    153
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      3.06
_cell_volume                     2134.7(19)
_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 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0188
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20959
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             1036.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.370
_refine_diff_density_min         -0.950
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     595
_refine_ls_number_reflns         9565
_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^)+(0.0504P)^2^+3.0695P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1029
_reflns_number_gt                8858
_reflns_number_total             9565
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c4dt02177k2.cif
_cod_data_source_block           TQPHEN-Cd(ClO4)2-131116
_cod_depositor_comments
'Adding full bibliography for 7032560--7032561.cif.'
_cod_original_cell_volume        2134.6(19)
_cod_database_code               7032560