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_4338279
_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'
_chemical_formula_sum            'C19 H24 Cu2 N6 O6'
_chemical_formula_weight         559.52
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5050(4)
_cell_length_b                   13.5050(4)
_cell_length_c                   14.9246(10)
_cell_measurement_reflns_used    7343
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4740
_cell_measurement_theta_min      2.5322
_cell_volume                     2722.0(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    DIAMOND
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
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_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
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_diffrn_detector_area_resol_mean 14.6306
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_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21279
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_min         2.532
_exptl_absorpt_coefficient_mu    1.603
_exptl_absorpt_correction_T_max  0.0852
_exptl_absorpt_correction_T_min  0.0852
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details
;
 Flack x determined using 1167 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.024(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         3123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0568P)^2^+0.5922P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0896
_reflns_Friedel_coverage         0.699
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3018
_reflns_number_total             3123
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic500436g_si_001.cif
_cod_data_source_block           D-2
_cod_depositor_comments
'Adding full bibliography for 4338272--4338281.cif.'
_cod_database_code               4338279
_shelx_estimated_absorpt_t_min   0.856
_shelx_estimated_absorpt_t_max   0.856
_shelxl_version_number           2013-2
_shelx_res_checksum              16526
_shelx_hkl_checksum              36687