Outer-sphere anion recognition by a cyclen-based octadentate europium(III) complex: pH dependent recognition of ortho-phthalic acid
Desigan Sannasy; Helder M. Marques; Manuel A. Fernandes; Alvaro S. de Sousa; Chem.Commun. 50 (2014) 1582–; doi:10.1039/c3cc48628a

data_7111867
_publ_section_title
;
 Outer-sphere anion recognition by a cyclen-based octadentate
 europium(III) complex: pH dependent recognition of ortho-phthalic acid
;
_journal_name_full               Chem.Commun.
_journal_page_first              1582
_journal_paper_doi               10.1039/c3cc48628a
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety
;
C24 H45 Eu F3 N7 O7 S, 2(C F3 O3 S), 1.5(C2 H3 N)
;
_chemical_formula_sum            'C29 H49.5 Eu F9 N8.5 O13 S3'
_chemical_formula_weight         1144.41
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.5800(10)
_cell_angle_beta                 70.7790(10)
_cell_angle_gamma                81.9570(10)
_cell_formula_units_Z            2
_cell_length_a                   11.8523(2)
_cell_length_b                   13.4938(2)
_cell_length_c                   15.4748(3)
_cell_measurement_reflns_used    7144
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.18
_cell_volume                     2202.71(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30492
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    1.672
_exptl_absorpt_correction_T_max  0.7876
_exptl_absorpt_correction_T_min  0.5071
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Face indexed absorption corrections carried out with XPREP 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1158
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         10631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0234
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0361P)^2^+1.0457P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0637
_reflns_number_gt                9880
_reflns_number_total             10631
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc48628a.txt
_cod_data_source_block           6m_al14_0a
_cod_original_cell_volume        2202.72(7)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C29 H49.50 Eu F9 N8.50 O13 S3'
_cod_database_code               7111867