Inclusion complex of β-cyclodextrin with coffee chlorogenic acid: new insights from a combined crystallographic and theoretical study
Aree, Thammarat; Acta Crystallographica Section C 75 (2019) 15–21; doi:10.1107/S2053229618016741

data_2021406
_publ_section_title
;
 Inclusion complex of \b-cyclodextrin with coffee chlorogenic acid: new
 insights from a combined crystallographic and theoretical study
;
_journal_coeditor_code           UK3164
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              15
_journal_page_last               21
_journal_paper_doi               10.1107/S2053229618016741
_journal_volume                  75
_journal_year                    2019
_chemical_absolute_configuration rm
_chemical_formula_iupac          '2C42 H70 O35, 2C16 H18 O9, 17H2 O1'
_chemical_formula_moiety
'2(C42 H70 O35), 2(C16 H18 O9), 8.6(O), 8.4(H2 O)'
_chemical_formula_sum            'C116 H192.8 O105'
_chemical_formula_weight         3267.51
_chemical_name_common            'beta-cyclodextrin--chlorogenic acid'
_chemical_name_systematic
;
\b-Cyclodextrin--chlorogenic acid--water (2/2/17)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.0698(3)
_cell_length_b                   24.1017(5)
_cell_length_c                   31.0577(4)
_cell_measurement_reflns_used    7058
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.55
_cell_measurement_theta_min      2.39
_cell_volume                     14274.6(4)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
XPREP (Bruker, 2008) and SHELXTL  (Bruker, 2014)
;
_computing_structure_refinement
;
XLMP in SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
XT in SHELXL2014 (Sheldrick, 2015)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEXII KappaCCD'
_diffrn_measurement_method       '\w--\f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_av_unetI/netI     0.1029
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            67302
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.757
_diffrn_reflns_theta_min         1.690
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_description       plate
_exptl_crystal_F_000             6915
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.827
_refine_diff_density_min         -0.750
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 4198 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.1(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1049
_refine_ls_number_reflns         21982
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1279
_refine_ls_R_factor_gt           0.0693
_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^)+(0.0976P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1615
_refine_ls_wR_factor_ref         0.1956
_reflns_number_gt                13217
_reflns_number_total             21982
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            uk3164sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2021406.cif.'
_cod_original_formula_sum        'C116 H192.80 O105'
_cod_database_code               2021406
_cod_database_fobs_code          2021406
_shelx_estimated_absorpt_t_min   0.965
_shelx_estimated_absorpt_t_max   0.992
_shelx_hkl_checksum              73526
_shelx_res_checksum              46515