Structure of the inclusion complex of β-cyclodextrin with 1,12-dodecanedioic acid using synchrotron radiation data; a detailed dimeric β-cyclodextrin structure
Makedonopoulou, Stella; Mavridis, Irene M.; Acta Crystallographica Section B 56 (2000) 322–331; doi:10.1107/S0108768199014494

data_2102043
_publ_section_title
;
 Structure of the inclusion complex of \b-cyclodextrin with
 1,12-dodecanedioic acid using synchrotron radiation data; a detailed
 dimeric \b-cyclodextrin structure
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              322
_journal_page_last               331
_journal_paper_doi               10.1107/S0108768199014494
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety
'2(C42 H70 O35),C12 H22 O4,0.51(C2 H6 O),22.18(H2 O1)'
_chemical_formula_sum            'C97.03 H209.44 O96.69'
_chemical_formula_weight         2923.49
_chemical_name_common
;
b-cyclodextrin + 1,12-dodecanedioic acid complex
;
_chemical_name_systematic
;
cyclomaltoheptaose + 1,12-dodecanedioic acid inclusion 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-97
_cell_angle_alpha                102.903(6)
_cell_angle_beta                 113.122(5)
_cell_angle_gamma                99.708(5)
_cell_formula_units_Z            1
_cell_length_a                   18.220(3)
_cell_length_b                   15.488(3)
_cell_length_c                   15.409(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3735.3(12)
_computing_cell_refinement       'CRYSTAL LOGIC (Strause, unpublished) '
_computing_data_collection       'CRYSTAL LOGIC (Strause, unpublished)'
_computing_data_reduction        'CRYSTAL LOGIC (Strause, unpublished) '
_computing_molecular_graphics    'Program O (Jones & Kjeldgaad, 1993)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'isomorphous molecular replacement'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .996
_diffrn_measured_fraction_theta_max .996
_diffrn_measurement_device_type  Syntex
_diffrn_measurement_method       '\q-2\q,scan speed 4.5\% per min'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  .0534
_diffrn_reflns_av_sigmaI/netI    .0509
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9805
_diffrn_reflns_theta_full        55.02
_diffrn_reflns_theta_max         55.02
_diffrn_reflns_theta_min         2.75
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.024
_exptl_absorpt_correction_type   Applied
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'diamond shaped'
_exptl_crystal_F_000             1565
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .5
_exptl_crystal_size_min          .3
_refine_diff_density_max         .543
_refine_diff_density_min         -.413
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -.4(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1365
_refine_ls_number_reflns         9795
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          .0970
_refine_ls_R_factor_gt           .0828
_refine_ls_shift/su_max          .562
_refine_ls_shift/su_mean         .062
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1852P)^2^+2.7569P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .2478
_reflns_number_gt                8235
_reflns_number_total             9795
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ns0001.cif
_cod_data_source_block           RT
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1852P)^2^+2.7569P] 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^)+(0.1852P)^2^+2.7569P] 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        3735.2(12)
_cod_database_code               2102043
_cod_database_fobs_code          2102043