Isoquinoline-derivatized tris(2-pyridylmethyl)amines as fluorescent zinc sensors with strict Zn(2+)/Cd(2+) selectivity.
Mikata, Yuji; Kawata, Keiko; Takeuchi, Saaya; Nakanishi, Kaori; Konno, Hideo; Itami, Saori; Yasuda, Keiko; Tamotsu, Satoshi; Burdette, Shawn C.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 10751–10759; doi:10.1039/c4dt01054j

data_7030880
_publ_section_title
;
 Isoquinoline-derivatized tris(2-pyridylmethyl)amines as fluorescent zinc
 sensors with strict Zn(2+)/Cd(2+) selectivity.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10751
_journal_page_last               10759
_journal_paper_doi               10.1039/c4dt01054j
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C28 H25 Cl2 N5 O8 Zn'
_chemical_formula_sum            'C28 H25 Cl2 N5 O8 Zn'
_chemical_formula_weight         695.82
_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                 100.022(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   14.179(3)
_cell_length_b                   10.6647(13)
_cell_length_c                   19.497(3)
_cell_measurement_reflns_used    5124
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      3.03
_cell_volume                     2903.2(8)
_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    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0687
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26122
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.090
_exptl_absorpt_correction_T_max  0.804
_exptl_absorpt_correction_T_min  0.551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             1424.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.110
_refine_diff_density_min         -0.960
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6607
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0638P)^2^+5.8035P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1800
_reflns_number_gt                5304
_reflns_number_total             6607
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c4dt01054j2.cif
_cod_data_source_block           1isoBQPA-ZnClO4-111110
_cod_depositor_comments
'Adding full bibliography for 7030877--7030885.cif.'
_cod_original_cell_volume        2903.3(8)
_cod_database_code               7030880