Enantioselective inclusion of alcohols by solvent-controlled assembled flexible metal-organic frameworks.
Lin, Lang; Yu, Rongmin; Wu, Xiao-Yuan; Yang, Wen-Bin; Zhang, Jian; Guo, Xiang-Guang; Lin, Zu-Jin; Lu, Can-Zhong; Inorganic chemistry 53 (2014) 4794–4796; doi:10.1021/ic500436g

data_4338275
_publ_section_title
;
 Enantioselective inclusion of alcohols by solvent-controlled assembled
 flexible metal-organic frameworks.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4794
_journal_page_last               4796
_journal_paper_doi               10.1021/ic500436g
_journal_volume                  53
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C19 H24 Cu2 N6 O6, C8 H10 O'
_chemical_formula_sum            'C27 H34 Cu2 N6 O7'
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_chemical_name_systematic
;
 ?
;
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_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
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_cell_length_c                   16.306(3)
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_cell_measurement_theta_max      27.4855
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_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
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;
 Flack x determined using 2308 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.014(9)
_refine_ls_extinction_coef       0.028(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         6982
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0641
_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^)+(0.1292P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1786
_refine_ls_wR_factor_ref         0.1936
_reflns_Friedel_coverage         0.791
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                6452
_reflns_number_total             6982
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           L-3-1-PEA
_cod_depositor_comments
'Adding full bibliography for 4338272--4338281.cif.'
_cod_original_cell_volume        3054.6(11)
_cod_database_code               4338275
_shelx_estimated_absorpt_t_min   0.671
_shelx_estimated_absorpt_t_max   0.761
_shelxl_version_number           2013-2
_shelx_res_checksum              30848
_shelx_hkl_checksum              92483