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_4133317
_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_moiety         'C2.63 H1.38 O0.67 Zr0.13'
_chemical_formula_sum            'C2.62 H1.38 O0.67 Zr0.12'
_chemical_formula_weight         54.98
_chemical_name_common            UiO-68-Me
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-09-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            192
_cell_length_a                   32.5979(5)
_cell_length_b                   32.5979(5)
_cell_length_c                   32.5979(5)
_cell_measurement_reflns_used    1396
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.036
_cell_measurement_theta_min      2.724
_cell_volume                     34639.3(9)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1121
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            86565
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        24.036
_diffrn_reflns_theta_max         24.036
_diffrn_reflns_theta_min         2.724
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    0.506
_exptl_crystal_description       cubic
_exptl_crystal_F_000             5272
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_reflns         1396
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0735
_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^)+(0.1181P)^2^+167.4875P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2011
_refine_ls_wR_factor_ref         0.2195
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1221
_reflns_number_total             1396
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b09606_si_003.cif
_cod_data_source_block           uio-resolved
_cod_original_cell_volume        34639.3(16)
_cod_database_code               4133317
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C3-C2 = C4-C3 = C5-C4 = C7-C6
 1.39 with sigma of 0.02
 C2-C1 = C6-C5
 1.45 with sigma of 0.02
 C2-C4
 2.408 with sigma of 0.02
 C7-C7_$1
 1.39 with sigma of 0.02
 C7_$1-C6
 2.408 with sigma of 0.02
 C8-C7
 1.51 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C8(0.125) H8A(0.125) H8B(0.125) H8C(0.125)
 Fixed U12: Zr1(0) O2(0) C1(0) C2(0) C3(0) C4(0) C5(0) C6(0)
 Fixed U13: Zr1(0) O2(0) C1(0) C2(0) C3(0) C4(0) C5(0) C6(0)
 Fixed U23: Zr1(0)
 Fixed X: Zr1(0.5) O2(0.5) C1(0.5) C2(0.5) C3(0.5) C4(0.5) C5(0.5) C6(0.5)
 C8(0.4225)
 Fixed Y: Zr1(1) C8(0.780549)
 Fixed Z: C8(0.221021)
6.a Me refined with riding coordinates:
 C8(H8A,H8B,H8C)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4)
;
_shelx_res_checksum              52653
_shelx_hkl_checksum              47286
_olex2_submission_special_instructions 'No special instructions were received'