Controlled Exchange of Achiral Linkers with Chiral Linkers in Zr-Based UiO-68 Metal-Organic Framework.
Tan, Chunxia; Han, Xing; Li, Zijian; Liu, Yan; Cui, Yong; Journal of the American Chemical Society 140 (2018) 16229–16236; doi:10.1021/jacs.8b09606

data_4133318
_publ_section_title
;
 Controlled Exchange of Achiral Linkers with Chiral Linkers in Zr-Based
 UiO-68 Metal-Organic Framework.
;
_journal_issue                   47
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16229
_journal_page_last               16236
_journal_paper_doi               10.1021/jacs.8b09606
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C90 H78 Cu3 N6 O22 Zr3'
_chemical_formula_weight         2059.86
_chemical_name_common            UiO-68-Cu
_space_group_crystal_system      cubic
_space_group_IT_number           209
_space_group_name_Hall           'F 4 2 3'
_space_group_name_H-M_alt        'F 4 3 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.0319(7)
_cell_length_b                   32.0319(7)
_cell_length_c                   32.0319(7)
_cell_measurement_reflns_used    2215
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.366
_cell_measurement_theta_min      2.452
_cell_volume                     32866.1(12)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.877
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ' phi and omega scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82654
_diffrn_reflns_av_R_equivalents  0.0904
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.877
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            45563
_diffrn_reflns_point_group_measured_fraction_full 0.874
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        29.731
_diffrn_reflns_theta_max         28.366
_diffrn_reflns_theta_min         2.452
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.910
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    0.833
_exptl_crystal_description       cubic
_exptl_crystal_F_000             8344
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.905
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details
;
 Flack x determined using 691 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.44(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         2200
_refine_ls_number_restraints     297
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0737
_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^)+(0.1247P)^2^+332.8566P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2090
_refine_ls_wR_factor_ref         0.2172
_reflns_Friedel_coverage         0.631
_reflns_Friedel_fraction_full    0.869
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1965
_reflns_number_total             2200
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b09606_si_002.cif
_cod_data_source_block           uio-resolved
_cod_original_cell_volume        32866(2)
_cod_database_code               4133318
_shelxl_version_number           2013-2
_shelx_res_checksum              12485
_shelx_hkl_checksum              36887