β-Cyclodextrin Nonanoic Acid 1:1 Complex
Rontoyianni, A.; Mavridis, I. M.; Acta Crystallographica Section C 52 (1996) 2277–2281; doi:10.1107/S0108270196002156

data_2005413
_publ_contact_author
;
        Irene M. Mavridis
        Institute of Physical Chemistry
        NCSR Demokritos
        P.O. Box 60228
        Aghia Paraskevi
        15310 Athens
        Greece
;
_publ_section_title
;
 \b-Cyclodextrin Nonanoic Acid 1:1 Complex
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2277
_journal_page_last               2281
_journal_paper_doi               10.1107/S0108270196002156
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         '2C42 H70 O35 , 1.6C9 H18 O2 , 23.9H2 O'
_chemical_formula_structural
;
(C42 H70 O35)2 (H2 O) 23.9 (C9 H18 O2)1.6
;
_chemical_formula_sum            'C98.4 H216.6 O97.1'
_chemical_formula_weight         2953.55
_chemical_name_common            '\b-Cyclodextrin-nonanoic acid complex'
_chemical_name_systematic
;
cyclomaltoheptaose-nonanoic acid complex
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                103.159(5)
_cell_angle_beta                 112.994(5)
_cell_angle_gamma                99.352(5)
_cell_formula_units_Z            1
_cell_length_a                   18.056(3)
_cell_length_b                   15.446(2)
_cell_length_c                   15.452(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      5.5
_cell_volume                     3707.8(9)
_computing_cell_refinement       'CRYSTAL LOGIC'
_computing_data_collection       'CRYSTAL LOGIC'
_computing_data_reduction        'CRYSTAL LOGIC'
_computing_molecular_graphics    'O (Jones & Kjeldgaad, 1993)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution
'isomorphic method (Rontoyianni et all, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Syntex P2~1~'
_diffrn_measurement_method       '\q-2\q scans with scan speed 4.5\% min^-1^'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'MoK\a Nb-filtered'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0652
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8325
_diffrn_reflns_theta_max         21.00
_diffrn_reflns_theta_min         1.28
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 67
_diffrn_standards_interval_time  '95 min'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    none
_exptl_crystal_description       'diamond shaped'
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.375
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -1.(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.094
_refine_ls_goodness_of_fit_obs   0.978
_refine_ls_hydrogen_treatment    'riding on C atoms. U's 1.2 of the latter'
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1096
_refine_ls_number_reflns         8311
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_restrained_S_obs      0.978
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_obs          0.0783
_refine_ls_shift/esd_max         -1.626
_refine_ls_shift/esd_mean        0.225
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1816P)^2^+6.3005P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2939
_refine_ls_wR_factor_obs         0.2069
_reflns_number_observed          5872
_reflns_number_total             8325
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            pa1218.cif
_cod_data_source_block           cdnon
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'calc w =
1/[\s^2^(Fo^2^)+(0.1816P)^2^+6.3005P] 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^)+(0.1816P)^2^+6.3005P] 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               2005413