A Self-Assembled Metallomacrocyclic Ionophore with High Affinity and Selectivity for Li+ and Na+
Holger Piotrowski; Kurt Polborn; Gerhard Hilt; Kay Severin; Journal of the American Chemical Society 123 (2001) 2699–2700; doi:10.1021/ja005804t

data_4115464
_publ_contact_author
;  Kay Severin
   Department Chemie, Ludwig-Maximilians-Universit\"at M\"unchen 
   Butenandstr. 5-13
   D-81377 M\"unchen                                         
   Germany                                                       
;
_publ_contact_author_email       kse@cup.uni-muenchen.de
_publ_contact_author_phone       +49(0)892180-7772
_publ_section_title
;
 A Self-Assembled Metallomacrocyclic Ionophore with High Affinity and
 Selectivity for Li+ and Na+
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2699
_journal_page_last               2700
_journal_paper_doi               10.1021/ja005804t
_journal_volume                  123
_journal_year                    2001
_chemical_compound_source
;
crystal provided by K. Severin
;
_chemical_formula_moiety
'Ru3 3(C5 H3 N O2) 3(C10 H14), 2(C7 H8), Li, Cl, (H2 O)'
_chemical_formula_sum            'C59 H69 Cl Li N3 O7 Ru3'
_chemical_formula_weight         1277.80
_chemical_name_common            Ru-C5H3NO2-C10H14-LiCl
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_author_name               'Piotrowski, H.'
_audit_block_code                Ru_C5H3NO2_C10H14_Li_Cl_en063_beck
_audit_creation_date             29-Sep-2000
_audit_creation_method           'form98_1/compatible with shelxl97-2'
_cell_angle_alpha                105.1203(9)
_cell_angle_beta                 95.4252(9)
_cell_angle_gamma                102.4722(8)
_cell_formula_units_Z            2
_cell_length_a                   11.18920(20)
_cell_length_b                   14.49020(29)
_cell_length_c                   18.72440(40)
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     2824.70(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics
;ORTEP (M. N. Burnett, C. K. Johnson, ORTEP-III: Oak Ridge Thermal Ellipsoid
 Plot Program for Crystal Structure Illustrations, Oak Ridge National
 Laboratory Report ORNL-6895, 1996). Windows version (L. J. Farrugia, Univ.
 Glasgow) used --- SCHAKAL (E. Keller, University of  Freiburg (Breisgau),
 Germany, 1995).
;
_computing_publication_material
;PLATON (A. L. Spek, Acta Crystallogr, Sect. A, 1990, 46, C34, 1995 version).
--- T.B.Cohen, Pure Appl. Chem. 1996,68,2339-2359 (atomic masses).
;
_computing_structure_refinement
'SHELXL-97 (G. M. Sheldrick. University of G\"ottingen, 97-2 version)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(3)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD, rotation images'
_diffrn_radiation_collimation    '0.6 mm collimator'
_diffrn_radiation_monochromator  'vertically mounted graphite crystal'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21045
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.14
_diffrn_source_current           75_mA
_diffrn_source_power             4.1_kW
_diffrn_source_type              'FR 591'
_diffrn_source_voltage           55_kV
_exptl_absorpt_coefficient_mu    0.893
_exptl_absorpt_correction_T_max  0.9345
_exptl_absorpt_correction_T_min  0.7884
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRed, rev. 1.09, Stoe (Darmstadt, Germany)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.50237(5)
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.984
_refine_diff_density_min         -1.512
_refine_diff_density_rms         0.328
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         8810
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1498
_reflns_number_gt                7166
_reflns_number_total             8810
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja005804t_3.cif
_cod_data_source_block           en063
_cod_original_cell_volume        2824.696(99)
_cod_database_code               4115464
_kl_diffrn_detector_ccd_expos_time 10_sec_per_degree
_kl_diffrn_detector_ccd_dist     30_mm
_kl_diffrn_detector_ccd_measurement_incr 1.4