Selective Complexation of Li+ in Water at Neutral pH Using a Self-Assembled Ionophore
Zacharias Grote; Marie-Line Lehaire; Rosario Scopelliti; Kay Severin; Journal of the American Chemical Society 125 (2003) 13638–13639; doi:10.1021/ja036621k

data_4114334
_publ_contact_author_address
;
Institut de Chimie Moleculaire et Biologique
Ecole Polytechnique Federale de Lausanne
1015 Lausanne
Switzerland
;
_publ_contact_author_email       kay.severin@epfl.ch
_publ_contact_author_fax         '+41 21 693 9305'
_publ_contact_author_name        'Kay Severin'
_publ_contact_author_phone       '+41 21 693 9302'
_publ_section_title
;
 Selective Complexation of Li+ in Water at Neutral pH Using a
 Self-Assembled Ionophore
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13638
_journal_page_last               13639
_journal_paper_doi               10.1021/ja036621k
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety         'C63 H84 N6 O6 Ru3, 3(C4 H10 O)'
_chemical_formula_sum            'C75 H114 N6 O9 Ru3'
_chemical_formula_weight         1546.93
_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                107.677(6)
_cell_angle_beta                 94.282(5)
_cell_angle_gamma                103.261(5)
_cell_formula_units_Z            2
_cell_length_a                   14.8174(8)
_cell_length_b                   15.9698(12)
_cell_length_c                   17.6032(11)
_cell_measurement_reflns_used    7749
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      26.25585
_cell_measurement_theta_min      2.26915
_cell_volume                     3815.9(5)
_computing_cell_refinement       'Oxford Diffraction CrysAlis RED'
_computing_data_collection       'Oxford Diffraction CrysAlis CCD'
_computing_data_reduction        'Oxford Diffraction CrysAlis RED'
_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      140(2)
_diffrn_measured_fraction_theta_full 0.875
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_device_type  'Oxford Diffraction KM4 Sapphire CCD'
_diffrn_measurement_method       'phi and 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  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22432
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_T_max  0.9722
_exptl_absorpt_correction_T_min  0.8030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38] 
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.722
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     834
_refine_ls_number_reflns         11799
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0699P)^2^+1.8100P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1123
_reflns_number_gt                9998
_reflns_number_total             11799
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja036621ksi20030611_111559.cif
_cod_data_source_block           complex6
_cod_original_cell_volume        3815.9(4)
_cod_database_code               4114334