Molecular recognition in cyclodextrin complexes of amino acid derivatives: the effects of kinetic energy on the molecular recognition of a pseudopeptide in a nonconstraining host environment as revealed by a temperature-dependent crystallographic study.
Clark, Joanna L.; Peinado, Jessica; Stezowski, John J.; Vold, Robert L.; Huang, Yuanyuan; Hoatson, Gina L.; The journal of physical chemistry. B 110 (2006) 26375–26387; doi:10.1021/jp0652244

data_1516739
_publ_section_title
;
 Molecular recognition in cyclodextrin complexes of amino acid
 derivatives: the effects of kinetic energy on the molecular recognition
 of a pseudopeptide in a nonconstraining host environment as revealed by a
 temperature-dependent crystallographic study.
;
_journal_issue                   51
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              26375
_journal_page_last               26387
_journal_paper_doi               10.1021/jp0652244
_journal_volume                  110
_journal_year                    2006
_chemical_formula_sum            'C108 H154 N2 O101'
_chemical_formula_weight         3096.33
_chemical_name_common            N-acetyl-L-phe-methylester/Beta-Cyclodextrin
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.76(6)
_cell_angle_beta                 113.31(6)
_cell_angle_gamma                99.24(6)
_cell_formula_units_Z            1
_cell_length_a                   17.78(6)
_cell_length_b                   15.31(6)
_cell_length_c                   15.35(6)
_cell_measurement_temperature    20(2)
_cell_volume                     3596(2)
_computing_cell_refinement       MARXDS/MARSCALE
_computing_data_collection       MARXDS/MARSCALE
_computing_data_reduction        MARXDS/MARSCALE
_computing_molecular_graphics    'InsightII-98.0 MSI'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      20(2)
_diffrn_measured_fraction_theta_full 0.842
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_device_type  'MarResearch Image Plate 18cm'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker AXS rotating anode'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56080
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31663
_diffrn_reflns_theta_full        22.79
_diffrn_reflns_theta_max         22.79
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.3(9)
_refine_ls_extinction_coef       0.000(2)
_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   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1816
_refine_ls_number_reflns         27690
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0859
_refine_ls_shift/su_max          5.416
_refine_ls_shift/su_mean         0.036
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1574P)^2^+3.9557P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2206
_refine_ls_wR_factor_ref         0.2304
_reflns_number_gt                24784
_reflns_number_total             27690
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp0652244si20061206_020454.cif
_cod_data_source_block           '_N-Ac-L-phe-OME_(20K)'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_cell_volume        3596(23)
_cod_database_code               1516739