Kinetic trapping of the host-guest association intermediate and its transformation into a thermodynamic inclusion complex.
Danylyuk, Oksana; Fedin, Vladimir P.; Sashuk, Volodymyr; Chemical communications (Cambridge, England) 49 (2013) 1859–1861; doi:10.1039/c3cc37868c

data_7112302
_publ_section_title
;
 Kinetic trapping of the host-guest association intermediate and its
 transformation into a thermodynamic inclusion complex.
;
_journal_issue                   18
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1859
_journal_page_last               1861
_journal_paper_doi               10.1039/c3cc37868c
_journal_volume                  49
_journal_year                    2013
_chemical_absolute_configuration rm
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'cucurbit(6)uril/neutral adrenaline inclusion complex'
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_cell_formula_units_Z            2
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_cell_measurement_temperature    100(2)
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_cell_volume                     3730.13(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb 3 2012,10:37:01)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb 3 2012,10:37:01)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb 3 2012,10:37:01)
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
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_diffrn_measured_fraction_theta_full 0.988
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_diffrn_measurement_method       '\w scans'
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_diffrn_reflns_theta_full        71.45
_diffrn_reflns_theta_max         71.45
_diffrn_reflns_theta_min         3.64
_exptl_absorpt_coefficient_mu    1.082
_exptl_absorpt_correction_T_max  0.8545
_exptl_absorpt_correction_T_min  0.5629
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CrysAlisPro, Agilent Technologies,
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Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1704.8
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.1(2)
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1817P)^2^+0.6834P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2228
_refine_ls_wR_factor_ref         0.2355
_reflns_number_gt                12198
_reflns_number_total             14194
_reflns_threshold_expression     >2\s(I)
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