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_4115462
_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(C10 H14), 3(C5 H3 N O2), Na, Cl, 0.5(C6 H6)'
_chemical_formula_sum            'C48 H54 Cl N3 Na O6 Ru3'
_chemical_formula_weight         1130.61
_chemical_name_common            Ru-C5H3NO2-C10H14-NaCl
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      56
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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_Na_Cl_e205_beck
_audit_creation_date             04-Sep-00
_audit_creation_method           'form98_1/compatible with shelxl97-2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   27.8463(14)
_cell_length_b                   36.2391(16)
_cell_length_c                   18.9280(10)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    200(3)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      1.5
_cell_volume                     19100.7(16)
_computing_cell_refinement       'Stoe IPDS software (Darmstadt, Germany)'
_computing_data_collection       'Stoe IPDS software (Darmstadt, Germany)'
_computing_data_reduction        'Stoe IPDS software (Darmstadt, Germany)'
_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
;
SIR97 (Cascarano et al.,Acta Crystallogr., Sect A, 1996, C79)
;
_diffrn_ambient_temperature      200(3)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'image-plate area detector'
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'area detection'
_diffrn_radiation_collimation    '0.5 mm collimator'
_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  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            53851
_diffrn_reflns_theta_full        20.81
_diffrn_reflns_theta_max         20.81
_diffrn_reflns_theta_min         1.42
_diffrn_source_current           50_mA
_diffrn_source_power             2.75_kW
_diffrn_source_type              'Spellman DF4 Series'
_diffrn_source_voltage           55_kV
_exptl_absorpt_coefficient_mu    1.052
_exptl_absorpt_correction_T_max  0.9298
_exptl_absorpt_correction_T_min  0.7747
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRed, rev. 1.09, Stoe (Darmstadt, Germany)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.57268(13)
_exptl_crystal_description       platelet
_exptl_crystal_F_000             9136
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.442
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1094
_refine_ls_number_reflns         9963
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1128
_reflns_number_gt                7926
_reflns_number_total             9963
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja005804t_1.cif
_cod_data_source_block           e205
_cod_database_code               4115462
_kl_diffrn_detector_area_phi_start 0.0
_kl_diffrn_detector_area_phi_end 135.0
_kl_diffrn_detector_area_phi_incr 0.6
_kl_diffrn_detector_area_expos_time 3.00_min
_kl_diffrn_detector_area_plate_dist 100.0_mm
_kl_diffrn_detector_area_eff_mos_spread 0.006
_kl_diffrn_detector_area_profile_funct dynamic
_kl_diffrn_detector_area_profile_min 13
_kl_diffrn_detector_area_profile_max 17