Long-Range Effects on the Capture and Release of a Chiral Guest by a Helical Molecular Capsule
Yann Ferrand; Nagula Chandramouli; Amol M. Kendhale; Christophe Aube; Brice Kauffmann; Axelle Grélard; Michel Laguerre; Didier Dubreuil; Ivan Huc; Journal of the American Chemical Society 134 (2012) 11282–11288; doi:10.1021/ja304322c

data_4118222
_publ_section_title
;
 Long-Range Effects on the Capture and Release of a Chiral Guest by a
 Helical Molecular Capsule
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11282
_journal_page_last               11288
_journal_paper_doi               10.1021/ja304322c
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C167 H157 Cl15 N34 O30'
_chemical_formula_weight         3652.02
_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
_audit_update_record
;
2012-04-30 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.328(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.9264(8)
_cell_length_b                   19.2244(7)
_cell_length_c                   39.5966(14)
_cell_measurement_temperature    213(2)
_cell_volume                     18102.3(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.000
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'four circles'
_diffrn_radiation_monochromator  'Osmic mirrors'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0642
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            231529
_diffrn_reflns_theta_full        1.00
_diffrn_reflns_theta_max         72.19
_diffrn_reflns_theta_min         6.53
_exptl_absorpt_coefficient_mu    2.734
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6730
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_F_000             7568
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.104
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       0.000000
_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   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2198
_refine_ls_number_reflns         34877
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.2598
_refine_ls_R_factor_gt           0.1385
_refine_ls_shift/su_max          0.102
_refine_ls_shift/su_mean         0.082
_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          0.3745
_refine_ls_wR_factor_ref         0.4317
_reflns_number_gt                11514
_reflns_number_total             34877
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja304322c_si_006.cif
_cod_data_source_block           q3
_cod_database_code               4118222