pH-Triggered Assembly of Organometallic Receptors for Lithium Ions
Zacharias Grote; Rosario Scopelliti; Kay Severin; Journal of the American Chemical Society 126 (2004) 16959–16972; doi:10.1021/ja044874n

data_4113332
_publ_contact_author_address
;
Institute of Chemical Sciences and Engineering
Swiss Federal Institute of Technology Lausanne (EPFL)
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
;
 pH-Triggered Assembly of Organometallic Receptors for Lithium Ions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16959
_journal_page_last               16972
_journal_paper_doi               10.1021/ja044874n
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C20 H30 Cl N2 O2 Ru, 0.5(C H Cl3), Cl'
_chemical_formula_sum            'C20.5 H30.5 Cl3.5 N2 O2 Ru'
_chemical_formula_weight         562.11
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.814(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8640(10)
_cell_length_b                   18.626(6)
_cell_length_c                   14.885(5)
_cell_measurement_reflns_used    1288
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      18.8944
_cell_measurement_theta_min      1.76895
_cell_volume                     2413.9(12)
_computing_cell_refinement       'Oxford Diffraction CrysAlis RED'
_computing_data_collection       'marresearch mar345'
_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 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'marresearch mar345'
_diffrn_measurement_method
'60 images with deltaphi = 3 deg. and exp. time = 180 sec.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14850
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    1.056
_exptl_absorpt_correction_T_max  0.8949
_exptl_absorpt_correction_T_min  0.8213
_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    1.547
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.0010(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.213
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4033
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.213
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0674P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1339
_reflns_number_gt                2959
_reflns_number_total             4033
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja044874nsi20040831_093526_3.cif
_cod_data_source_block           complex15
_cod_original_formula_sum        'C20.50 H30.50 Cl3.50 N2 O2 Ru'
_cod_database_code               4113332