Discovery of a non classic host guest complexation mode in a β-cyclodextrin/propionic acid model.
Rutenberg, R.; Leitus, G.; Fallik, E.; Poverenov, E.; Chemical communications (Cambridge, England) 52 (2016) 2565–2568; doi:10.1039/c5cc09676f

data_7118277
_publ_section_title
;
 Discovery of a non classic host guest complexation mode in a
 \b-cyclodextrin/propionic acid model.
;
_journal_issue                   12
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2565
_journal_page_last               2568
_journal_paper_doi               10.1039/c5cc09676f
_journal_volume                  52
_journal_year                    2016
_chemical_absolute_configuration rm
_chemical_formula_moiety         '2(C42 H70 O35), 2(C3 H6 O2), 26(H2 O)'
_chemical_formula_sum            'C90 H187 O100'
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_space_group_crystal_system      monoclinic
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_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
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_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2015-11-23 deposited with the CCDC.
2016-01-04 downloaded from the CCDC.
;
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_diffrn_reflns_theta_max         25.680
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_exptl_absorpt_coefficient_mu    0.132
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            colourless
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_exptl_crystal_description       plate
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_refine_ls_abs_structure_details
;
;
_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0979P)^2^+3.1189P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1716
_refine_ls_wR_factor_ref         0.1768
_reflns_Friedel_coverage         0.846
_reflns_friedel_fraction_full    0.958
_reflns_friedel_fraction_max     0.956
_reflns_number_gt                11221
_reflns_number_total             12402
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc09676f2.cif
_cod_data_source_block           m1755
_cod_depositor_comments          'Adding full bibliography for 7118277.cif.'
_cod_database_code               7118277
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_shelx_res_checksum              82297
_shelx_hkl_checksum              46428