Release of the Prays oleae pheromone as a consequence of supramolecular structure: study of the ??-cyclodextrin-(Z)-tetradec-7-en-1-al complex by X-ray crystallography and NMR spectroscopy in the solid state and in solution
Yannakopoulou, Konstantina; Ripmeester, John A.; Mavridis, Irene M.; Journal of the Chemical Society, Perkin Transactions 2  (2002) 1639–; doi:10.1039/b111632k

data_7204345
_publ_section_title
;
 Release of the Prays oleae pheromone as a consequence of
 supramolecular structure: study of the
 ??-cyclodextrin-(Z)-tetradec-7-en-1-al complex by X-ray
 crystallography and NMR spectroscopy in the solid state and in
 solution
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              1639
_journal_paper_doi               10.1039/b111632k
_journal_year                    2002
_chemical_formula_sum            'C103.6 H218.6 O92.5'
_chemical_formula_weight         2944.18
_chemical_name_common
'&#x00DF;-Cyclodextrin/(Z)-7-Tetradecenal complex'
_space_group_IT_number           1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     'isomorphous replacement'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.86(2)
_cell_angle_beta                 101.91(2)
_cell_angle_gamma                103.77(3)
_cell_formula_units_Z            1
_cell_length_a                   15.475(7)
_cell_length_b                   15.466(8)
_cell_length_c                   15.720(4)
_cell_measurement_temperature    100(2)
_cell_volume                     3445(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Image plate'
_diffrn_measurement_method       Rotation
_diffrn_radiation_source         synchrotron
_diffrn_radiation_wavelength     0.65000
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25138
_diffrn_reflns_theta_full        30.52
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.125
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1550
_refine_diff_density_max         0.666
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.3(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2517
_refine_ls_number_reflns         25138
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.171
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1401P)^2^+0.5705P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1965
_refine_ls_wR_factor_ref         0.2154
_reflns_number_gt                21255
_reflns_number_total             25138
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b111632k.txt
_cod_data_source_block           zal
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1401P)^2^+0.5705P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1401P)^2^+0.5705P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3444.9(3)
_cod_database_code               7204345