Specific recognition of fluoride anion using a metallamacrocycle incorporating a uranyl-salen unit
Cametti, Massimo; Dalla Cort, Antonella; Mandolini, Luigi; Nissinen, Maija; Rissanen, Kari; New Journal of Chemistry 32 (2008) 1113–; doi:10.1039/b806149a

data_7053749
_publ_section_title
;
 Specific recognition of fluoride anion using a metallamacrocycle
 incorporating a uranyl-salen unit
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1113
_journal_paper_doi               10.1039/b806149a
_journal_volume                  32
_journal_year                    2008
_chemical_formula_sum            'C129.5 H126 N8 O29.5 U4'
_chemical_formula_weight         3218.50
_space_group_IT_number           1
_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                78.420(1)
_cell_angle_beta                 84.284(1)
_cell_angle_gamma                88.925(1)
_cell_formula_units_Z            1
_cell_length_a                   11.3081(2)
_cell_length_b                   13.0763(3)
_cell_length_c                   21.1935(4)
_cell_measurement_temperature    173(2)
_cell_volume                     3054.79(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20665
_diffrn_reflns_theta_full        24.80
_diffrn_reflns_theta_max         24.80
_diffrn_reflns_theta_min         0.99
_exptl_absorpt_coefficient_mu    5.365
_exptl_absorpt_correction_T_max  0.7674
_exptl_absorpt_correction_T_min  0.1726
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
'R. H. Blessing, Acta Crystallogr.A 1995, 51, 33'
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1563
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.247
_refine_diff_density_min         -1.375
_refine_diff_density_rms         0.162
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.011(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1539
_refine_ls_number_reflns         15597
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0658P)^2^+19.2602P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1186
_reflns_number_gt                14781
_reflns_number_total             15597
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b806149asup1.cif
_cod_data_source_block           ant042
_cod_original_sg_symbol_H-M      P1
_cod_original_formula_sum        'C129.50 H126 N8 O29.50 U4'
_cod_database_code               7053749