Non-covalent interactions in the crystallization of the enantiomers of 1,7-dioxaspiro[5.5]undecane (olive fly sex pheromone) by enantiospecific cyclodextrin hosts, hexakis(2,3,6-tri-<i>O</i>-methyl)-α-cyclodextrin and heptakis(2,3,6-tri-<i>O</i>-methyl)-β-cyclodextrin
Makedonopoulou, Stella; Yannakopoulou, Konstantina; Mentzafos, Demetrios; Lamzin, Victor; Popov, Alexander; Mavridis, Irene M.; Acta Crystallographica Section B 57 (2001) 399–409; doi:10.1107/S0108768101001963

data_2103676
_publ_section_title
;
 Non-covalent interactions in the crystallization of the enantiomers of
 1,7-dioxaspiro[5.5]undecane (olive fly sex pheromone) by
 enantiospecific cyclodextrin hosts,
 hexakis(2,3,6-tri-<i>O</i>-methyl)-\a-cyclodextrin and
 heptakis(2,3,6-tri-<i>O</i>-methyl)-\b-cyclodextrin
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              399
_journal_page_last               409
_journal_paper_doi               10.1107/S0108768101001963
_journal_volume                  57
_journal_year                    2001
_chemical_formula_sum            'C72 H129.14 O37.57'
_chemical_formula_weight         1596.05
_chemical_name_common
;
Complex of (S)1,7-Dioxaspiro[5.5]undecane/
Heptakis (2,3,6-tri-Omethyl)-beta-cyclodextrin
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.936(7)
_cell_length_b                   25.53(2)
_cell_length_c                   29.64(4)
_cell_measurement_temperature    100(2)
_cell_volume                     8275(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full .970
_diffrn_measured_fraction_theta_max .970
_diffrn_radiation_source         synchrotron
_diffrn_radiation_wavelength     .65000
_diffrn_reflns_av_R_equivalents  .0000
_diffrn_reflns_av_sigmaI/netI    .0318
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16516
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         .96
_exptl_absorpt_coefficient_mu    .103
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3480
_refine_diff_density_max         .682
_refine_diff_density_min         -.436
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   .1(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1519
_refine_ls_number_reflns         16516
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          .0694
_refine_ls_R_factor_gt           .0624
_refine_ls_shift/su_max          4.701
_refine_ls_shift/su_mean         .091
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1085P)^2^+2.6761P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1831
_reflns_number_gt                15022
_reflns_number_total             16516
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ns0005.cif
_cod_data_source_block           betaCD.Sspiro
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1085P)^2^+2.6761P] 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^)+(0.1085P)^2^+2.6761P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2103676