β-Cyclodextrin (<i>Z</i>)-9-Dodecen-1-ol 2:1 Complex
Mentzafos, D.; Mavridis, I. M.; Hursthouse, M. B.; Acta Crystallographica Section C 52 (1996) 1220–1223; doi:10.1107/S0108270195014703

data_2004919
_publ_contact_author
;
    Irene M. Mavridis
    Institute of Physical Chemistry
    NCSR Democritos
    Aghia Paraskevi
    15310 Athens
    Greece
;
_publ_section_title
;
 \b-Cyclodextrin (<i>Z</i>)-9-Dodecen-1-ol 2:1 Complex
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1220
_journal_page_last               1223
_journal_paper_doi               10.1107/S0108270195014703
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac
'C42 H70 O35, 0.5C12 H24 O, 9.6H2 O1, 0.53C2 H6 O1'
_chemical_formula_moiety
'C42 H70 O35,0.5(C12 H24 O),9.6(H2 O1),0.53(C2 H6 O1)'
_chemical_formula_structural
;
C42 H70 O35 (C12 H24 O)0.5 (H2 0)9.6 (C2 H6 O)0.53
;
_chemical_formula_sum            'C49 H104 O46'
_chemical_formula_weight         1429.2
_chemical_name_common            '\b-Cyclodextrin-Z-9-dodecenol complex'
_chemical_name_systematic
;
cyclomaltoheptaose-Z-9-dodecen-1-ol complex
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 109.52(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.238(5)
_cell_length_b                   24.477(3)
_cell_length_c                   15.79(2)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      5
_cell_volume                     7008(9)
_computing_cell_refinement       'MADNES (Pflugrath & Messerschmitt, 1991)'
_computing_data_collection       'MADNES (Pflugrath & Messerschmitt, 1991)'
_computing_data_reduction        'MADNES (Pflugrath & Messerschmitt, 1991)'
_computing_molecular_graphics    ' O (Jones & Kjeldgaad, 1993)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'isomorphic method (Mavridis et al, 1991)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       'FAST TV area diffractometer'
_diffrn_measurement_method
' \w steps of 0.2\% (190\% range at \c = 0, 2x70\% range at \c = 90\%)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.071069
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.2531
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10959
_diffrn_reflns_theta_max         24.78
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       diamond
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.272
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   3.1(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.596
_refine_ls_goodness_of_fit_obs   0.732
_refine_ls_hydrogen_treatment
' H riding on C atoms. U's 1.2 x that of the C atom'
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     869
_refine_ls_number_reflns         9550
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.616
_refine_ls_restrained_S_obs      0.733
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_obs          0.0679
_refine_ls_shift/esd_max         0.927
_refine_ls_shift/esd_mean        0.094
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_all         0.2204
_refine_ls_wR_factor_obs         0.1842
_reflns_number_observed          4589
_reflns_number_total             9567
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            pa1191.cif
_cod_data_source_block           zdol
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_cell_measurement_temperature' value '-150(2)' was changed to
'123(2)' - it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_cell_measurement_temperature' value '-150(2)' was changed to
'123(2)' - it was converted from degrees Celsius(C) to
Kelvins(K).

'_symmetry_cell_setting' value 'Monoclinic' changed to
'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'unit weights' was changed to
'unit'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7008.(9)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2004919