Controlling Cesium Cation Recognition via Cation Metathesis within an Ion Pair Receptor
Sung Kuk Kim; Gabriela I. Vargas-Zúñiga; Benjamin P. Hay; Neil J. Young; Laetitia H. Delmau; Charles Masselin; Chang-Hee Lee; Jong Seung Kim; Vincent M. Lynch; Bruce A. Moyer; Jonathan L. Sessler; Journal of the American Chemical Society 134 (2012) 1782–1792; doi:10.1021/ja209706x

data_4117341
_publ_section_title
;
 Controlling Cesium Cation Recognition via Cation Metathesis within an Ion
 Pair Receptor
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1782
_journal_page_last               1792
_journal_paper_doi               10.1021/ja209706x
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety
'C78 H82 N4 O9, Cs 1+, Cl 1-, C H Cl3, 1/2 C2 H6 O, 3/2 H2 O'
_chemical_formula_sum            'C84 H72 Cl Cs N4 O12'
_chemical_formula_weight         1497.82
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.100(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.832(2)
_cell_length_b                   34.502(4)
_cell_length_c                   15.103(2)
_cell_measurement_reflns_used    40180
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     8249.8(18)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Rigaku AFC-12 with Saturn 724+ CCD'
_diffrn_measurement_method       \w-scans
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0724
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            44622
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.540
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Abscor. T. Higashi (2001).  The Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_description       prisms
_exptl_crystal_F_000             3088
_refine_diff_density_max         2.557
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.468
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     923
_refine_ls_number_reflns         44655
_refine_ls_number_restraints     640
_refine_ls_restrained_S_all      1.542
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0880
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.10P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2307
_refine_ls_wR_factor_ref         0.2425
_reflns_number_gt                38732
_reflns_number_total             44655
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja209706x_si_003.cif
_cod_data_source_block           shelxl
_cod_database_code               4117341