Enantioselective Recognition and Separation of Racemic 1-Phenylethanol by a Pair of 2D Chiral Coordination Polymers
Zi-Jian Li; Jia Yao; Qian Tao; Long Jiang; Tong-Bu Lu; Inorganic Chemistry 52 (2013) 11694–11696; doi:10.1021/ic4021367

data_4336488
_publ_section_title
;
 Enantioselective Recognition and Separation of Racemic 1-Phenylethanol by
 a Pair of 2D Chiral Coordination Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11694
_journal_page_last               11696
_journal_paper_doi               10.1021/ic4021367
_journal_volume                  52
_journal_year                    2013
_chemical_absolute_configuration syn
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_chemical_formula_sum            'C128 H156 Cd2 N16 O20 S4'
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_chemical_name_systematic
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 ? 
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
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_computing_molecular_graphics    'Bruker SHELXTL'
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_diffrn_reflns_theta_full        67.08
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_description       block
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.36
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_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.928
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_refine_diff_density_rms         0.115
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.028(14)
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         13061
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_refine_ls_shift/su_max          o.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1228P)^2^+11.1775P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2012
_refine_ls_wR_factor_ref         0.2118
_reflns_number_gt                11761
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_reflns_threshold_expression     >2sigma(I)
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