#------------------------------------------------------------------------------
#$Date: 2019-11-26 09:11:15 +0200 (Tue, 26 Nov 2019) $
#$Revision: 243138 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/33/4133317.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4133317
loop_
_publ_author_name
'Tan, Chunxia'
'Han, Xing'
'Li, Zijian'
'Liu, Yan'
'Cui, Yong'
_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       'ω 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/[σ²(Fo²)+(0.1181P)²+167.4875P] where P=(Fo²+2Fc²)/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 > 2σ(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
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -z, y'
'x, -y, -z'
'x, z, -y'
'z, y, -x'
'-x, y, -z'
'-z, y, x'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'y, x, -z'
'-y, -x, -z'
'-x, z, y'
'-x, -z, -y'
'z, -y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'y, -x+1/2, z+1/2'
'x, -z+1/2, y+1/2'
'x, -y+1/2, -z+1/2'
'x, z+1/2, -y+1/2'
'z, y+1/2, -x+1/2'
'-x, y+1/2, -z+1/2'
'-z, y+1/2, x+1/2'
'z, x+1/2, y+1/2'
'y, z+1/2, x+1/2'
'-y, -z+1/2, x+1/2'
'z, -x+1/2, -y+1/2'
'-y, z+1/2, -x+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, -z+1/2, -x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'z, -y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-y+1/2, x, z+1/2'
'-x+1/2, -y, z+1/2'
'y+1/2, -x, z+1/2'
'x+1/2, -z, y+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, z, -y+1/2'
'z+1/2, y, -x+1/2'
'-x+1/2, y, -z+1/2'
'-z+1/2, y, x+1/2'
'z+1/2, x, y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, -z, x+1/2'
'z+1/2, -x, -y+1/2'
'-y+1/2, z, -x+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, -z, -x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-y+1/2, x+1/2, z'
'-x+1/2, -y+1/2, z'
'y+1/2, -x+1/2, z'
'x+1/2, -z+1/2, y'
'x+1/2, -y+1/2, -z'
'x+1/2, z+1/2, -y'
'z+1/2, y+1/2, -x'
'-x+1/2, y+1/2, -z'
'-z+1/2, y+1/2, x'
'z+1/2, x+1/2, y'
'y+1/2, z+1/2, x'
'-y+1/2, -z+1/2, x'
'z+1/2, -x+1/2, -y'
'-y+1/2, z+1/2, -x'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, -z+1/2, -x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'z+1/2, -y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, z, -y'
'-x, y, z'
'-x, -z, y'
'-z, -y, x'
'x, -y, z'
'z, -y, -x'
'-z, -x, -y'
'-y, -z, -x'
'y, z, -x'
'-z, x, y'
'y, -z, x'
'z, x, -y'
'z, -x, y'
'-y, z, x'
'-y, -x, z'
'y, x, z'
'x, -z, -y'
'x, z, y'
'-z, y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'-y, x+1/2, -z+1/2'
'-x, z+1/2, -y+1/2'
'-x, y+1/2, z+1/2'
'-x, -z+1/2, y+1/2'
'-z, -y+1/2, x+1/2'
'x, -y+1/2, z+1/2'
'z, -y+1/2, -x+1/2'
'-z, -x+1/2, -y+1/2'
'-y, -z+1/2, -x+1/2'
'y, z+1/2, -x+1/2'
'-z, x+1/2, y+1/2'
'y, -z+1/2, x+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, z+1/2, x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-z, y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'y+1/2, -x, -z+1/2'
'x+1/2, y, -z+1/2'
'-y+1/2, x, -z+1/2'
'-x+1/2, z, -y+1/2'
'-x+1/2, y, z+1/2'
'-x+1/2, -z, y+1/2'
'-z+1/2, -y, x+1/2'
'x+1/2, -y, z+1/2'
'z+1/2, -y, -x+1/2'
'-z+1/2, -x, -y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, z, -x+1/2'
'-z+1/2, x, y+1/2'
'y+1/2, -z, x+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, z, x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'y+1/2, -x+1/2, -z'
'x+1/2, y+1/2, -z'
'-y+1/2, x+1/2, -z'
'-x+1/2, z+1/2, -y'
'-x+1/2, y+1/2, z'
'-x+1/2, -z+1/2, y'
'-z+1/2, -y+1/2, x'
'x+1/2, -y+1/2, z'
'z+1/2, -y+1/2, -x'
'-z+1/2, -x+1/2, -y'
'-y+1/2, -z+1/2, -x'
'y+1/2, z+1/2, -x'
'-z+1/2, x+1/2, y'
'y+1/2, -z+1/2, x'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, z+1/2, x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-z+1/2, y+1/2, -x'
'z+1/2, y+1/2, x'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.5000 1.0000 0.07537(2) 0.0565(5) Uani 1 8 d S TU P . .
O1 O 0.53703(16) 0.96297(16) 0.03703(16) 0.097(3) Uani 1 6 d S TU P . .
O2 O 0.5000 0.9413(2) 0.10898(18) 0.144(2) Uani 1 2 d S TU P . .
C1 C 0.5000 0.9042(2) 0.0958(2) 0.170(6) Uani 1 4 d DS TU P . .
C2 C 0.5000 0.8727(2) 0.1273(2) 0.267(9) Uani 1 4 d DS TU P . .
C3 C 0.5000 0.8833(5) 0.1681(4) 0.363(10) Uani 1 2 d DS TU P . .
H3 H 0.5000 0.9114 0.1757 0.436 Uiso 1 2 calc RS T P . .
C4 C 0.5000 0.8534(5) 0.1981(4) 0.459(12) Uani 1 2 d DS TU P . .
H4 H 0.5000 0.8611 0.2262 0.551 Uiso 1 2 calc RS T P . .
C5 C 0.5000 0.8124(4) 0.1876(4) 0.494(15) Uani 1 4 d DS TU P . .
C6 C 0.5000 0.7809(4) 0.2191(4) 0.565(17) Uani 1 4 d DS TU P A .
C7 C 0.4635(5) 0.76512(17) 0.23488(17) 0.64(2) Uani 1 2 d DS TU P . .
C8 C 0.4225 0.7805 0.2210 0.67(4) Uani 0.125 1 d D U . A -1
H8A H 0.4263 0.8016 0.1999 1.003 Uiso 0.125 1 calc R . . A -1
H8B H 0.4065 0.7577 0.2097 1.003 Uiso 0.125 1 calc R . . A -1
H8C H 0.4078 0.7924 0.2444 1.003 Uiso 0.125 1 calc R . . A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Zr1 Zr1 Zr1 60.0 152_574 5_564
Zr1 Zr1 Zr1 60.000(1) 56 101_666
Zr1 Zr1 Zr1 60.0 152_574 101_666
Zr1 Zr1 Zr1 90.0 152_574 56
Zr1 Zr1 Zr1 60.0 5_564 56
Zr1 Zr1 Zr1 90.0 5_564 101_666
O1 Zr1 Zr1 34.80(11) 76_465 152_574
O1 Zr1 Zr1 89.2(2) 76_465 56
O1 Zr1 Zr1 89.2(2) 76_465 101_666
O1 Zr1 Zr1 34.80(11) 3_675 152_574
O1 Zr1 Zr1 34.80(11) 74_655 56
O1 Zr1 Zr1 89.2(2) . 101_666
O1 Zr1 Zr1 34.80(11) 74_655 101_666
O1 Zr1 Zr1 89.2(2) . 152_574
O1 Zr1 Zr1 89.2(2) 3_675 56
O1 Zr1 Zr1 34.80(11) 76_465 5_564
O1 Zr1 Zr1 34.80(11) . 56
O1 Zr1 Zr1 89.2(2) 3_675 5_564
O1 Zr1 Zr1 34.80(11) 3_675 101_666
O1 Zr1 Zr1 89.2(2) 74_655 5_564
O1 Zr1 Zr1 34.80(11) . 5_564
O1 Zr1 Zr1 89.2(2) 74_655 152_574
O1 Zr1 O1 69.6(2) 3_675 74_655
O1 Zr1 O1 107.6(5) 3_675 .
O1 Zr1 O1 69.6(2) 76_465 .
O1 Zr1 O1 69.6(2) 74_655 .
O1 Zr1 O1 69.6(2) 76_465 3_675
O1 Zr1 O1 107.6(5) 76_465 74_655
O1 Zr1 O2 78.4(2) 74_655 3_675
O1 Zr1 O2 78.4(2) 3_675 3_675
O1 Zr1 O2 78.4(2) . 74_655
O1 Zr1 O2 142.06(7) 3_675 .
O1 Zr1 O2 78.4(2) 74_655 74_655
O1 Zr1 O2 142.06(7) 74_655 .
O1 Zr1 O2 78.4(2) 76_465 .
O1 Zr1 O2 78.4(2) . .
O1 Zr1 O2 142.06(7) . 76_465
O1 Zr1 O2 142.06(7) . 3_675
O1 Zr1 O2 78.4(2) 76_465 76_465
O1 Zr1 O2 142.06(7) 76_465 3_675
O1 Zr1 O2 142.06(7) 74_655 76_465
O1 Zr1 O2 142.06(7) 76_465 74_655
O1 Zr1 O2 142.06(7) 3_675 74_655
O1 Zr1 O2 78.4(2) 3_675 76_465
O2 Zr1 Zr1 110.57(13) 3_675 56
O2 Zr1 Zr1 164.80(19) . 101_666
O2 Zr1 Zr1 164.80(19) 3_675 5_564
O2 Zr1 Zr1 110.57(13) 74_655 5_564
O2 Zr1 Zr1 110.57(13) 74_655 101_666
O2 Zr1 Zr1 110.57(13) 76_465 5_564
O2 Zr1 Zr1 74.80(19) . 5_564
O2 Zr1 Zr1 110.57(13) . 152_574
O2 Zr1 Zr1 74.80(19) 3_675 101_666
O2 Zr1 Zr1 110.57(13) 3_675 152_574
O2 Zr1 Zr1 110.57(13) 76_465 101_666
O2 Zr1 Zr1 164.80(19) 74_655 152_574
O2 Zr1 Zr1 74.80(19) 76_465 152_574
O2 Zr1 Zr1 110.57(13) . 56
O2 Zr1 Zr1 164.80(19) 76_465 56
O2 Zr1 Zr1 74.80(19) 74_655 56
O2 Zr1 O2 75.70(17) . 74_655
O2 Zr1 O2 75.70(17) 3_675 76_465
O2 Zr1 O2 120.4(4) 74_655 76_465
O2 Zr1 O2 75.70(17) 3_675 74_655
O2 Zr1 O2 120.4(4) . 3_675
O2 Zr1 O2 75.70(17) . 76_465
Zr1 O1 Zr1 110.4(2) 5_564 .
Zr1 O1 Zr1 110.4(2) 56 .
Zr1 O1 Zr1 110.4(2) 5_564 56
C1 O2 Zr1 130.7(6) . .
O2 C1 O2 129.0(10) 117_566 .
O2 C1 C2 115.5(5) 117_566 .
O2 C1 C2 115.5(5) . .
C3 C2 C1 120.4(7) . .
C3 C2 C1 120.4(7) 117_566 .
C3 C2 C3 119.1(14) 117_566 .
C2 C3 C4 120.6(15) . .
C3 C4 C5 120.5(17) . .
C4 C5 C4 118.8(18) 117_566 .
C4 C5 C6 120.6(9) . .
C4 C5 C6 120.6(9) 117_566 .
C7 C6 C5 121.5(9) . .
C7 C6 C5 121.5(9) 102_655 .
C7 C6 C7 117.1(17) 102_655 .
C6 C7 C8 121.7(8) . .
C7 C7 C6 121.5(9) 30_565 .
C7 C7 C8 116.8(4) 30_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 Zr1 3.4745(10) 5_564
Zr1 Zr1 3.4745(10) 101_666
Zr1 Zr1 3.4745(10) 56
Zr1 Zr1 3.4745(10) 152_574
Zr1 O1 2.116(3) 3_675
Zr1 O1 2.116(3) 76_465
Zr1 O1 2.116(3) 74_655
Zr1 O1 2.116(3) .
Zr1 O2 2.204(5) 76_465
Zr1 O2 2.204(5) .
Zr1 O2 2.204(5) 3_675
Zr1 O2 2.204(5) 74_655
O1 Zr1 2.116(3) 5_564
O1 Zr1 2.116(3) 56
O2 C1 1.284(8) .
C1 O2 1.284(8) 117_566
C1 C2 1.452(12) .
C2 C3 1.373(13) 117_566
C2 C3 1.373(13) .
C3 C4 1.381(12) .
C4 C5 1.379(15) .
C5 C4 1.379(15) 117_566
C5 C6 1.451(16) .
C6 C7 1.396(13) .
C6 C7 1.396(13) 102_655
C7 C7 1.394(16) 30_565
C7 C8 1.497(15) .
