Long-range effects on the capture and release of a chiral guest by a helical molecular capsule.
Ferrand, Yann; Chandramouli, Nagula; Kendhale, Amol M.; Aube, Christophe; Kauffmann, Brice; Grélard, Axelle; Laguerre, Michel; Dubreuil, Didier; Huc, Ivan; Journal of the American Chemical Society 134 (2012) 11282–11288; doi:10.1021/ja304322c

data_4121803
_publ_section_title
;
 Long-range effects on the capture and release of a chiral guest by a
 helical molecular capsule.
;
_journal_issue                   27
_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            'C160 H160 Cl9 N40 O40'
_chemical_formula_weight         7204.66
_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                 90.5770(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   40.8514(9)
_cell_length_b                   37.8785(12)
_cell_length_c                   31.6500(9)
_cell_measurement_reflns_used    1000
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      72.20
_cell_measurement_theta_min      6.50
_cell_volume                     48972(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'four circles'
_diffrn_measurement_method       'omega scans'
_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  0.0994
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            657690
_diffrn_reflns_theta_full        72.98
_diffrn_reflns_theta_max         72.98
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    1.466
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.415
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    0.977
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             14984
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.340
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.138
_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   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4891
_refine_ls_number_reflns         92434
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.2941
_refine_ls_R_factor_gt           0.1733
_refine_ls_shift/su_max          14.098
_refine_ls_shift/su_mean         0.238
_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          0.4277
_refine_ls_wR_factor_ref         0.4867
_reflns_number_gt                27857
_reflns_number_total             92434
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja304322c_si_007.cif
_cod_data_source_block           q5
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4121803
_cod_duplicate_entry 4118223