Inversion of selectivity in anion recognition with conformationally blocked calix[4]pyrroles.
Gotor, Raúl; Costero, Ana M.; Gil, Salvador; Parra, Margarita; Ochando, Luis E.; Chulvi, Katherine; Organic & biomolecular chemistry 10 (2012) 8445–8451; doi:10.1039/c2ob26309b

data_7152684
_publ_section_title
;
 Inversion of selectivity in anion recognition with conformationally
 blocked calix[4]pyrroles.
;
_journal_issue                   42
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              8445
_journal_page_last               8451
_journal_paper_doi               10.1039/c2ob26309b
_journal_volume                  10
_journal_year                    2012
_chemical_formula_sum            'C46 H54 N6 O2'
_chemical_formula_weight         722.95
_space_group_IT_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_creation_method           SHELXL-97
_cell_angle_alpha                76.98(4)
_cell_angle_beta                 76.86(3)
_cell_angle_gamma                86.88(3)
_cell_formula_units_Z            2
_cell_length_a                   10.051(3)
_cell_length_b                   10.220(5)
_cell_length_c                   20.088(7)
_cell_measurement_temperature    120(2)
_cell_volume                     1957.8(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.842
_diffrn_measured_fraction_theta_max 0.842
_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  0.0957
_diffrn_reflns_av_sigmaI/netI    0.2883
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8850
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.9985
_exptl_absorpt_correction_T_min  0.9954
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.0026(3)
_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   0.972
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         5810
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.2362
_refine_ls_R_factor_gt           0.1000
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0097P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1997
_reflns_number_gt                2048
_reflns_number_total             5810
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ob26309b.txt
_cod_data_source_block           shelxl
_cod_original_cell_volume        1957.7(13)
_cod_database_code               7152684