How much do van der Waals dispersion forces contribute to molecular recognition in solution?
Lixu Yang; Catherine Adam; Gary S. Nichol; Scott L. Cockroft; Nature Chemistry 5 (2013) 1006–1010; doi:10.1038/nchem.1779

data_1551546
_publ_section_title
;
 How much do van der Waals dispersion forces contribute to molecular
 recognition in solution?
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              1006
_journal_page_last               1010
_journal_paper_doi               10.1038/nchem.1779
_journal_volume                  5
_journal_year                    2013
_chemical_formula_moiety         'C42 H50 N2 O2, C H4 O'
_chemical_formula_sum            'C43 H54 N2 O3'
_chemical_formula_weight         646.88
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     charge-flipping
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                87.8308(17)
_cell_angle_beta                 79.2432(18)
_cell_angle_gamma                63.911(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4140(2)
_cell_length_b                   9.4615(2)
_cell_length_c                   23.4843(5)
_cell_measurement_reflns_used    30752
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      76.3697
_cell_measurement_theta_min      3.8335
_cell_volume                     1843.30(8)
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2011)'
_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2011)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2011)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.3147
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Agilent Technologies SuperNova'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_source         microsource
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0098
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            45757
_diffrn_reflns_theta_full        76.57
_diffrn_reflns_theta_max         76.57
_diffrn_reflns_theta_min         3.84
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_T_max  0.9202
_exptl_absorpt_correction_T_min  0.9001
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Numerical absorption correction based on gaussian integration over
   a multifaceted crystal model
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.036
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.0023(5)
_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   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         7676
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0656
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0824P)^2^+1.3610P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1689
_refine_ls_wR_factor_ref         0.1706
_reflns_number_gt                7316
_reflns_number_total             7676
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nchem.1779-s2.cif
_cod_data_source_block           1
_cod_original_cell_volume        1843.32(7)
_cod_database_code               1551546