Solid state inclusion compound of S-ibuprofen in β-cyclodextrin: structure and characterisationElectronic supplementary information (ESI) available: crystal and data collection parameters and relevant O⋯O contacts (divided in six different groups) for βCD∶S-Ibu. See: http://www.rsc.org/suppdata/nj/b2/b207272f/
Braga, Susana S.; Gonçalves, Isabel S.; Herdtweck, E.; Teixeira-Dias, José J. C.; New Journal of Chemistry 27 (2003) 597–; doi:10.1039/b207272f

data_7050437
_publ_section_title
;
 Solid state inclusion compound of S-ibuprofen in \b-cyclodextrin:
 structure and characterisationElectronic supplementary information
 (ESI) available: crystal and data collection parameters and relevant
 O&#x22EF;O contacts (divided in six different groups) for
 \bCD&#x2236;S-Ibu. See: http://www.rsc.org/suppdata/nj/b2/b207272f/
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              597
_journal_paper_doi               10.1039/b207272f
_journal_volume                  27
_journal_year                    2003
_chemical_absolute_configuration unk
_chemical_compound_source        'see text'
_chemical_formula_moiety         '2(C42 H70 O35), C13 H18 O2, 25(H2 O)'
_chemical_formula_sum            'C97 H208 O97'
_chemical_formula_weight         2926.61
_chemical_name_systematic
;
? 
;
_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'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             25-Jun-01
_audit_creation_method           'PLATON <TABLE ACC> option'
_audit_update_record
;
29-Jul-02  Updated by the Author E.H.
Textwriting by E.H.
Checkcif    OK
2-Aug-02  Updated by the Author E.H.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.026(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.4095(4)
_cell_length_b                   24.4145(5)
_cell_length_c                   15.8976(2)
_cell_measurement_reflns_used    22688
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      1.67
_cell_volume                     7121.9(2)
_computing_cell_refinement       'DENZO (Nonius, 2001b)'
_computing_data_collection       'Kappa-CCD Control Software (Nonius, 2001a)'
_computing_data_reduction        'DENZO (Nonius, 2001b)'
_computing_molecular_graphics    'PLATON (Spek, 2001)'
_computing_publication_material  'PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1998)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_ambient_temperature      123(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Kappa CCD (Nonius)'
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'NONIUS FR 591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10322
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
; 
not applied
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       fragment
_exptl_crystal_F_000             3132
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.4(13)
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     882
_refine_ls_number_reflns         6096
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0717
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1591P)^2^+11.8185P]  where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1951
_refine_ls_wR_factor_ref         0.1968
_reflns_number_gt                5978
_reflns_number_total             6096
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207272f.txt
_cod_data_source_block           ISAC-4074-123
_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:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7050437