Spin labeling monitors weak host-guest interactions.
Kröck, Lenz; Shivanyuk, Alexander; Goodin, David B; Rebek, Jr, Julius; Chemical communications (Cambridge, England)  (2004) 272–273; doi:10.1039/b311351e

data_7102435
_publ_section_title
;
 Spin labeling monitors weak host-guest interactions.
;
_journal_issue                   3
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              272
_journal_page_last               273
_journal_paper_doi               10.1039/b311351e
_journal_year                    2004
_chemical_formula_sum            'C82 H119 N9 O12'
_chemical_formula_weight         1422.86
_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                 105.023(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.200(5)
_cell_length_b                   17.983(5)
_cell_length_c                   22.885(6)
_cell_measurement_temperature    293(2)
_cell_volume                     8029(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.1157
_diffrn_reflns_av_sigmaI/netI    0.1877
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            51590
_diffrn_reflns_theta_full        28.13
_diffrn_reflns_theta_max         28.13
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    0.079
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3080
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     956
_refine_ls_number_reflns         19277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.2656
_refine_ls_R_factor_gt           0.0852
_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^)+(0.0700P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1668
_refine_ls_wR_factor_ref         0.2274
_reflns_number_gt                5938
_reflns_number_total             19277
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b311351e.txt
_cod_data_source_block           als99
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7102435