Supramolecular Organization of Calix[4]pyrrole with a Methyl-trialkylammonium Anion Exchanger Leads to Remarkable Reversal of Selectivity for Sulfate Extraction vs Nitrate
Christopher J. Borman; Radu Custelcean; Ben P. Hay; Nathan L. Bill; Jonathan L. Sessler; Bruce A. Moyer; Chem. Commun. 47 (2011) 7611–; doi:10.1039/c1cc12060c

data_7106582
_publ_section_title
;
 Supramolecular Organization of Calix[4]pyrrole with a
 Methyl-trialkylammonium Anion Exchanger Leads to Remarkable Reversal of
 Selectivity for Sulfate Extraction vs Nitrate
;
_journal_name_full               'Chem. Commun.'
_journal_page_first              7611
_journal_paper_doi               10.1039/c1cc12060c
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C42 H65 Cl4 N6 O6 S'
_chemical_formula_weight         923.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 91.6120(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.6011(7)
_cell_length_b                   20.9725(15)
_cell_length_c                   11.2587(8)
_cell_measurement_temperature    173(2)
_cell_volume                     2502.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15435
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_T_max  0.9619
_exptl_absorpt_correction_T_min  0.8645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             982
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.415
_refine_diff_density_min         -1.352
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.684
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         6353
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.684
_refine_ls_R_factor_all          0.1829
_refine_ls_R_factor_gt           0.1469
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4100
_refine_ls_wR_factor_ref         0.4435
_reflns_number_gt                4292
_reflns_number_total             6353
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc12060c.txt
_cod_data_source_block           c:\docume~1\radu\mydocu~1\x-ray\343\343s
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               7106582