#------------------------------------------------------------------------------
#$Date: 2019-11-26 04:11:10 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242580 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/26/4132633.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_4132633
loop_
_publ_author_name
'Lee, Seungkyu'
'Bürgi, Hans-Beat'
'Alshmimri, Sultan A.'
'Yaghi, Omar M.'
_publ_section_title
;
 Impact of Disordered Guest-Framework Interactions on the Crystallography
 of Metal-Organic Frameworks.
;
_journal_issue                   28
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8958
_journal_page_last               8964
_journal_paper_doi               10.1021/jacs.8b05271
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         '0.5(C85.44 H50.72 O58.72 Zr12)'
_chemical_formula_sum            'C42.7 H25.4 O32.04 Zr6'
_chemical_formula_weight         1598.39
_chemical_name_systematic        UiO-66
_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   mixed
_audit_creation_date             2018-04-24
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.7123(12)
_cell_length_b                   20.7123(12)
_cell_length_c                   20.7123(12)
_cell_measurement_reflns_used    3088
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      27.65
_cell_measurement_theta_min      2.853
_cell_volume                     8885.6(9)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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      100.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker Photon2'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15224
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         29.076
_diffrn_reflns_theta_min         2.852
_diffrn_source                   synchrotron
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_T_max  0.6889
_exptl_absorpt_correction_T_min  0.5914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1806 before and 0.1005 after correction.
The Ratio of minimum to maximum transmission is 0.8585.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            clear
_exptl_crystal_colour_lustre     clear
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_description       'Truncated Octahedron'
_exptl_crystal_F_000             3112
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
TITL shelx     F m -3 m     R = 0.03
CELL   20.7123   20.7123   20.7123     90.00     90.00     90.00
SPGR Fm-3m
# Solvent Accessible Volume =      4735
# Electrons Found in S.A.V. =       187
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.144 0.144 0.144 !       1.75 eA-3
Q102 0.592 0.498 0.094 !       0.53 eA-3
;
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.00021(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         609
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0214
_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)+(0.0213P)²+23.4945P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0569
_refine_ls_wR_factor_ref         0.0578
_reflns_Friedel_coverage         0.000
_reflns_number_gt                584
_reflns_number_total             609
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            UiO-66_Tswing_100K3.cif
_cod_data_source_block           UiO-66_Tswing_100K3
_cod_original_cell_volume        8885.6(15)
_cod_original_formula_sum        'C42.70 H25.40 O32.04 Zr6'
_cod_database_code               4132633
_shelx_shelxl_version_number     2017/1
_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.
;
_shelx_estimated_absorpt_t_max   0.911
_shelx_estimated_absorpt_t_min   0.911
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O2-H2
 0.8 with sigma of 0.02
3. Others
 Fixed Sof: O3(0.445) O2(0.08333) C1(0.2225) C2(0.2225) C3(0.445) H3(0.445)
 O1(0.08333) H2(0.08333)
 Fixed Uiso: H2(0.03)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_original_sample_id UiO-66_Tswing_100K3
_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 0.11941(2) 0.000000 0.000000 0.01153(16) Uani 1 8 d S T P . .
O3 O 0.17078(7) -0.09351(6) 0.000000 0.0162(3) Uani 0.89 2 d S T P A 1
O2 O 0.06569(18) 0.06569(18) 0.06569(18) 0.0182(12) Uani 0.5 6 d DS T P . 2
C1 C 0.15154(9) -0.15154(9) 0.000000 0.0154(5) Uani 0.89 4 d S T P A 1
C2 C 0.20271(10) -0.20271(10) 0.000000 0.0205(6) Uani 0.89 4 d S T P A 1
C3 C 0.26712(11) -0.18543(11) 0.000000 0.0336(6) Uani 0.89 2 d S T P A 1
H3 H 0.278982 -0.141127 0.000000 0.040 Uiso 0.89 2 calc RS T P A 1
O1 O 0.04971(17) 0.04971(17) 0.04971(17) 0.0219(14) Uani 0.5 6 d S T P . 1
H2 H 0.0884(6) 0.0884(6) 0.0884(6) 0.030 Uiso 0.5 6 d DS T P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020 '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 0.0120 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.4410 0.6100 '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
O3 Zr1 O3 76.59(3) . 7
O3 Zr1 O3 122.43(7) 7 5
O3 Zr1 O3 76.59(3) . 5
O3 Zr1 O3 122.43(7) . 6
O3 Zr1 O3 76.59(3) 7 6
O3 Zr1 O3 76.59(3) 6 5
O3 Zr1 O2 141.03(3) 5 4
O3 Zr1 O2 72.81(12) 7 4
O3 Zr1 O2 72.81(12) . 4
O3 Zr1 O2 141.03(3) 7 99
O3 Zr1 O2 141.03(3) 6 4
O3 Zr1 O2 72.81(12) 5 99
O3 Zr1 O2 141.04(3) . 99
O3 Zr1 O2 72.81(12) . 98
O3 Zr1 O2 72.81(12) 6 99
O3 Zr1 O2 141.03(3) 7 98
O3 Zr1 O2 141.03(3) 6 98
O3 Zr1 O2 72.81(12) 5 98
O2 Zr1 O2 75.49(14) 98 99
O2 Zr1 O2 75.49(14) 99 .
O2 Zr1 O2 75.49(14) 4 .
O2 Zr1 O2 119.9(3) 4 99
O2 Zr1 O2 119.9(3) 98 .
O2 Zr1 O2 75.49(14) 98 4
O1 Zr1 O3 84.19(13) 99 5
O1 Zr1 O3 141.18(3) 4 6
O1 Zr1 O3 141.18(3) 98 6
O1 Zr1 O3 141.18(3) . .
O1 Zr1 O3 141.18(3) 99 7
O1 Zr1 O3 84.19(13) 98 .
O1 Zr1 O3 141.18(3) . 5
O1 Zr1 O3 84.19(13) 4 .
O1 Zr1 O3 141.18(3) 4 5
O1 Zr1 O3 141.18(3) 99 .
O1 Zr1 O3 84.19(13) . 6
O1 Zr1 O3 84.19(13) 98 5
O1 Zr1 O3 84.19(13) 99 6
O1 Zr1 O3 141.18(3) 98 7
O1 Zr1 O3 84.19(13) 4 7
O1 Zr1 O3 84.19(13) . 7
O1 Zr1 O2 69.37(15) . 4
O1 Zr1 O2 105.2(3) . 98
O1 Zr1 O2 105.2(3) 99 4
O1 Zr1 O2 69.37(15) . 99
O1 Zr1 O2 69.37(15) 4 98
O1 Zr1 O2 69.37(15) 98 99
O1 Zr1 O2 69.37(15) 99 98
O1 Zr1 O2 69.37(15) 98 4
O1 Zr1 O2 14.71(14) 98 98
O1 Zr1 O2 14.71(14) 99 99
O1 Zr1 O2 14.71(14) 4 4
O1 Zr1 O2 105.2(3) 4 99
O1 Zr1 O1 60.29(19) 98 99
O1 Zr1 O1 60.29(19) . 99
O1 Zr1 O1 90.5(3) 4 99
O1 Zr1 O1 60.29(19) . 4
O1 Zr1 O1 60.29(19) 98 4
O1 Zr1 O1 90.5(3) . 98
C1 O3 Zr1 132.87(14) . .
Zr1 O2 Zr1 103.77(18) 104 2
Zr1 O2 Zr1 103.77(18) 104 .
Zr1 O2 Zr1 103.77(18) 2 .
O3 C1 O3 126.7(2) 115 .
O3 C1 C2 116.66(12) . .
O3 C1 C2 116.66(12) 115 .
C3 C2 C1 119.98(14) . .
C3 C2 C1 119.98(14) 115 .
C3 C2 C3 120.0(3) 115 .
C2 C3 C3 119.98(14) . 91_545
Zr1 O1 Zr1 117.06(9) 104 .
Zr1 O1 Zr1 117.06(9) 2 .
Zr1 O1 Zr1 117.06(9) 2 104
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O3 2.2099(13) .
Zr1 O3 2.2099(13) 6
Zr1 O3 2.2099(13) 7
Zr1 O3 2.2099(13) 5
Zr1 O2 2.223(3) 4
Zr1 O2 2.223(3) .
Zr1 O2 2.223(3) 99
Zr1 O2 2.223(3) 98
Zr1 O1 2.0504(11) .
Zr1 O1 2.0504(11) 4
Zr1 O1 2.0504(11) 99
Zr1 O1 2.0504(11) 98
O3 C1 1.2664(18) .
C1 C2 1.499(4) .
C2 C3 1.381(3) .
C2 C3 1.381(3) 115
C3 C3 1.390(4) 91_545
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.010 -0.007 0.423 4607 212 ' '
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 1 1 1.746
0 0 2 2.016
0 0 6 6.059
