pH driven self-assembly of a ternary lanthanide luminescence complex: the sensing of anions using a beta-diketonate-Eu(III) displacement assay.
Leonard, Joseph P; dos Santos, Cidalia M G; Plush, Sally E; McCabe, Thomas; Gunnlaugsson, Thorfinnur; Chemical communications (Cambridge, England)  (2006) 129–131; doi:10.1039/b611487c

data_7101637
_publ_section_title
;
 pH driven self-assembly of a ternary lanthanide luminescence complex:
 the sensing of anions using a beta-diketonate-Eu(III) displacement
 assay.
;
_journal_issue                   2
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              129
_journal_page_last               131
_journal_paper_doi               10.1039/b611487c
_journal_year                    2006
_chemical_formula_sum            'C20 H42 Cl N7 O3'
_chemical_formula_weight         464.06
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.215(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1926(14)
_cell_length_b                   11.0971(10)
_cell_length_c                   15.5763(14)
_cell_measurement_reflns_used    25078
_cell_measurement_temperature    396(2)
_cell_measurement_theta_max      29.5
_cell_measurement_theta_min      5.0
_cell_volume                     2448.1(4)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Bruker Shelxtl'
_computing_publication_material  'Bruker Shelxtl'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      396(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Smart Apex'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24370
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.813726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-38.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         6074
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.154
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0629P)^2^+1.1260P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1247
_reflns_number_gt                5244
_reflns_number_total             6074
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b611487c.txt
_cod_data_source_block           cs062m
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7101637