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_4118224
_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            'C276 H264 Cl6 N50 O42'
_chemical_formula_weight         5166.07
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 121.73(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   45.603(9)
_cell_length_b                   20.476(4)
_cell_length_c                   38.070(8)
_cell_measurement_temperature    213(2)
_cell_volume                     30235(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'four circles'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            80333
_diffrn_reflns_theta_full        52.63
_diffrn_reflns_theta_max         52.63
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    1.109
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6453
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_F_000             10832
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.0000
_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   1.408
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1679
_refine_ls_number_reflns         16519
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.408
_refine_ls_R_factor_all          0.1533
_refine_ls_R_factor_gt           0.1183
_refine_ls_shift/su_max          0.084
_refine_ls_shift/su_mean         0.068
_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          0.3490
_refine_ls_wR_factor_ref         0.3827
_reflns_number_gt                10158
_reflns_number_total             16519
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja304322c_si_008.cif
_cod_data_source_block           q7
_cod_original_cell_volume        30235(10)
_cod_database_code               4118224