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_4118225
_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            'C194.5 H179 Cl6 N34 O36'
_chemical_formula_weight         3781.42
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.056(6)
_cell_length_b                   37.668(8)
_cell_length_c                   16.799(3)
_cell_measurement_temperature    100(2)
_cell_volume                     19019(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'simple Phi axis'
_diffrn_measurement_method       'Phi scans'
_diffrn_radiation_monochromator  monochromator
_diffrn_radiation_source         synchrotron
_diffrn_radiation_wavelength     0.87600
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            201516
_diffrn_reflns_theta_full        29.96
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    0.297
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_F_000             7896
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.720
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.13(11)
_refine_ls_extinction_coef       0.00195(17)
_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   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2401
_refine_ls_number_reflns         28200
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0773
_refine_ls_shift/su_max          0.074
_refine_ls_shift/su_mean         0.034
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1213P)^2^+48.8318P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2091
_refine_ls_wR_factor_ref         0.2120
_reflns_number_gt                27081
_reflns_number_total             28200
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja304322c_si_009.cif
_cod_data_source_block           capchir
_cod_original_formula_sum        'C194.50 H179 Cl6 N34 O36'
_cod_database_code               4118225