#------------------------------------------------------------------------------
#$Date: 2021-01-01 01:25:10 +0200 (Fri, 01 Jan 2021) $
#$Revision: 260302 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/38/4003851.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_4003851
loop_
_publ_author_name
'Goodenough, Isabella'
'Devulapalli, Venkata Swaroopa Datta'
'Xu, Wenqian'
'Boyanich, Mikaela C.'
'Luo, Tian-Yi'
'De Souza, Mattheus'
'Richard, Mélissandre'
'Rosi, Nathaniel L.'
'Borguet, Eric'
_publ_section_title
;
 Interplay between Intrinsic Thermal Stability and Expansion Properties of
 Functionalized UiO-67 Metal--Organic Frameworks
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c03889
_journal_year                    2020
_chemical_compound_source        synthetic
_chemical_formula_sum            'C81.48 H46.56 O61.92 Zr6'
_chemical_formula_weight         2563.64
_chemical_name_common            UiO-67
_chemical_name_systematic
'Zr(IV) biphenyl dicarboxylate metal-organic framework'
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.7734(2)
_cell_length_b                   26.7734(2)
_cell_length_c                   26.7734(2)
_cell_measurement_temperature    298
_cell_volume                     19191.6(2)
_diffrn_ambient_pressure         101
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type
'Debye-scherrer geometry diffractometer with area detector at Beamline 17-BM'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.35364
_diffrn_source                   synchrotron
_diffrn_source_type              'APS Beamline 17-BM'
_exptl_crystal_description       powder
_exptl_crystal_preparation
'powder loaded in a quartz capillary, measured under vacuum'
_exptl_crystal_thermal_history   'no activation'
_pd_proc_ls_prof_R_factor        0.0229
_pd_proc_ls_prof_wR_factor       0.0335
_refine_ls_goodness_of_fit_all   1.525
_refine_ls_hydrogen_treatment    constr
_refine_ls_R_I_factor            0.0406
_reflns_d_resolution_high        0.736
_reflns_d_resolution_low         15.458
_reflns_limit_h_max              36
_reflns_limit_h_min              0
_reflns_limit_k_max              36
_reflns_limit_k_min              0
_reflns_limit_l_max              36
_reflns_limit_l_min              0
_reflns_number_total             1381
_cod_data_source_file            cm0c03889_si_002.cif
_cod_data_source_block           UiO67-4-00000-sub0_0360qtz
_cod_original_cell_volume        19191.5(5)
_cod_database_code               4003851
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -y, z '
'-x, -z, -y '
'-x, -z, y '
'-x, z, -y '
'-x, z, y '
'-x, y, -z '
'-x, y, z '
'-y, -x, -z '
'-y, -x, z '
'-y, -z, -x '
'-y, -z, x '
'-y, z, -x '
'-y, z, x '
'-y, x, -z '
'-y, x, z '
'-z, -x, -y '
'-z, -x, y '
'-z, -y, -x '
'-z, -y, x '
'-z, y, -x '
'-z, y, x '
'-z, x, -y '
'-z, x, y '
'z, -x, -y '
'z, -x, y '
'z, -y, -x '
'z, -y, x '
'z, y, -x '
'z, y, x '
'z, x, -y '
'z, x, y '
'y, -x, -z '
'y, -x, z '
'y, -z, -x '
'y, -z, x '
'y, z, -x '
'y, z, x '
'y, x, -z '
'y, x, z '
'x, -y, -z '
'x, -y, z '
'x, -z, -y '
'x, -z, y '
'x, z, -y '
'x, z, y '
'x, y, -z '
'-x, -y, -z '
'x+1/2, y+1/2, z '
'-x+1/2, -y+1/2, z '
'-x+1/2, -z+1/2, -y '
'-x+1/2, -z+1/2, y '
'-x+1/2, z+1/2, -y '
'-x+1/2, z+1/2, y '
'-x+1/2, y+1/2, -z '
'-x+1/2, y+1/2, z '
'-y+1/2, -x+1/2, -z '
'-y+1/2, -x+1/2, z '
'-y+1/2, -z+1/2, -x '
'-y+1/2, -z+1/2, x '
'-y+1/2, z+1/2, -x '
'-y+1/2, z+1/2, x '
'-y+1/2, x+1/2, -z '
'-y+1/2, x+1/2, z '
'-z+1/2, -x+1/2, -y '
'-z+1/2, -x+1/2, y '
'-z+1/2, -y+1/2, -x '
'-z+1/2, -y+1/2, x '
'-z+1/2, y+1/2, -x '
'-z+1/2, y+1/2, x '
'-z+1/2, x+1/2, -y '
'-z+1/2, x+1/2, y '
'z+1/2, -x+1/2, -y '
'z+1/2, -x+1/2, y '
'z+1/2, -y+1/2, -x '
'z+1/2, -y+1/2, x '
'z+1/2, y+1/2, -x '
'z+1/2, y+1/2, x '
'z+1/2, x+1/2, -y '
'z+1/2, x+1/2, y '
'y+1/2, -x+1/2, -z '
'y+1/2, -x+1/2, z '
'y+1/2, -z+1/2, -x '
'y+1/2, -z+1/2, x '
'y+1/2, z+1/2, -x '
'y+1/2, z+1/2, x '
'y+1/2, x+1/2, -z '
'y+1/2, x+1/2, z '
'x+1/2, -y+1/2, -z '
'x+1/2, -y+1/2, z '
'x+1/2, -z+1/2, -y '
'x+1/2, -z+1/2, y '
'x+1/2, z+1/2, -y '
'x+1/2, z+1/2, y '
'x+1/2, y+1/2, -z '
'-x+1/2, -y+1/2, -z '
'x+1/2, y, z+1/2 '
'-x+1/2, -y, z+1/2 '
'-x+1/2, -z, -y+1/2 '
'-x+1/2, -z, y+1/2 '
'-x+1/2, z, -y+1/2 '
'-x+1/2, z, y+1/2 '
'-x+1/2, y, -z+1/2 '
'-x+1/2, y, z+1/2 '
'-y+1/2, -x, -z+1/2 '
'-y+1/2, -x, z+1/2 '
'-y+1/2, -z, -x+1/2 '
'-y+1/2, -z, x+1/2 '
'-y+1/2, z, -x+1/2 '
'-y+1/2, z, x+1/2 '
'-y+1/2, x, -z+1/2 '
'-y+1/2, x, z+1/2 '
'-z+1/2, -x, -y+1/2 '
'-z+1/2, -x, y+1/2 '
'-z+1/2, -y, -x+1/2 '
'-z+1/2, -y, x+1/2 '
'-z+1/2, y, -x+1/2 '
'-z+1/2, y, x+1/2 '
'-z+1/2, x, -y+1/2 '
'-z+1/2, x, y+1/2 '
'z+1/2, -x, -y+1/2 '
'z+1/2, -x, y+1/2 '
'z+1/2, -y, -x+1/2 '
'z+1/2, -y, x+1/2 '
'z+1/2, y, -x+1/2 '
'z+1/2, y, x+1/2 '
'z+1/2, x, -y+1/2 '
'z+1/2, x, y+1/2 '
'y+1/2, -x, -z+1/2 '
'y+1/2, -x, z+1/2 '
'y+1/2, -z, -x+1/2 '
'y+1/2, -z, x+1/2 '
'y+1/2, z, -x+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, -y, -z+1/2 '
'x+1/2, -y, z+1/2 '
'x+1/2, -z, -y+1/2 '
'x+1/2, -z, y+1/2 '
'x+1/2, z, -y+1/2 '
'x+1/2, z, y+1/2 '
'x+1/2, y, -z+1/2 '
'-x+1/2, -y, -z+1/2 '
'x, y+1/2, z+1/2 '
'-x, -y+1/2, z+1/2 '
'-x, -z+1/2, -y+1/2 '
'-x, -z+1/2, y+1/2 '
'-x, z+1/2, -y+1/2 '
'-x, z+1/2, y+1/2 '
'-x, y+1/2, -z+1/2 '
'-x, y+1/2, z+1/2 '
'-y, -x+1/2, -z+1/2 '
'-y, -x+1/2, z+1/2 '
'-y, -z+1/2, -x+1/2 '
'-y, -z+1/2, x+1/2 '
'-y, z+1/2, -x+1/2 '
'-y, z+1/2, x+1/2 '
'-y, x+1/2, -z+1/2 '
'-y, x+1/2, z+1/2 '
'-z, -x+1/2, -y+1/2 '
'-z, -x+1/2, y+1/2 '
'-z, -y+1/2, -x+1/2 '
'-z, -y+1/2, x+1/2 '
'-z, y+1/2, -x+1/2 '
'-z, y+1/2, x+1/2 '
'-z, x+1/2, -y+1/2 '
'-z, x+1/2, y+1/2 '
'z, -x+1/2, -y+1/2 '
'z, -x+1/2, y+1/2 '
'z, -y+1/2, -x+1/2 '
'z, -y+1/2, x+1/2 '
'z, y+1/2, -x+1/2 '
'z, y+1/2, x+1/2 '
'z, x+1/2, -y+1/2 '
'z, x+1/2, y+1/2 '
'y, -x+1/2, -z+1/2 '
'y, -x+1/2, z+1/2 '
'y, -z+1/2, -x+1/2 '
'y, -z+1/2, x+1/2 '
'y, z+1/2, -x+1/2 '
'y, z+1/2, x+1/2 '
'y, x+1/2, -z+1/2 '
'y, x+1/2, z+1/2 '
'x, -y+1/2, -z+1/2 '
'x, -y+1/2, z+1/2 '
'x, -z+1/2, -y+1/2 '
'x, -z+1/2, y+1/2 '
'x, z+1/2, -y+1/2 '
'x, z+1/2, y+1/2 '
'x, y+1/2, -z+1/2 '
'-x, -y+1/2, -z+1/2 '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Zr1 Zr 24 0 0 0.09165(7) 1 0.61(5)
O1 O 32 0.0470(2) 0.0470(2) 0.0470(2) 1.000(13) 2.4(3)
O2 O 96 0.1326(7) 0 0.0722(5) 1 0.95(14)
C4 C 48 0.1151(5) 0 0.1151(5) 0.97 1.70(18)
C5 C 48 0.1558(3) 0 0.1558(3) 0.97 1.70(18)
C6 C 48 0.23025(17) 0 0.23025(17) 0.97 1.70(18)
C2 C 192 0.24196(18) 0.0155(2) 0.1813(2) 0.485 1.70(18)
C3 C 192 0.20473(19) 0.0155(2) 0.1441(3) 0.485 1.70(18)
H2 H 192 0.2798 0.0274 0.1723 0.485 2.6(3)
H3 H 192 0.2138 0.0274 0.1062 0.485 2.6(3)
Ow1 O 32 0.3002(18) 0.3002(18) 0.3002(18) 0.69(6) 160(20)
Ow2 O 32 0.1189(4) 0.3811(4) 0.3811(4) 0.80(2) 10.1(11)
Ow3 O 96 0.3480(6) 0.3007(9) 0.1520(6) 0.75(2) 39(2)
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_2
_geom_angle_site_symmetry_3
O1 Zr1 O1 112.3(5) 26_555 1_555 6_555
O1 Zr1 O1 71.9(3) 1_555 1_555 26_555
O1 Zr1 O1 71.9(3) 1_555 1_555 6_555
O1 Zr1 O1 112.3(5) 2_555 1_555 1_555
O1 Zr1 O1 71.9(3) 2_555 1_555 26_555
O1 Zr1 O1 71.9(3) 2_555 1_555 6_555
O2 Zr1 O1 76.4(2) 12_555 1_555 2_555
O2 Zr1 O1 141.78(3) 12_555 1_555 1_555
O2 Zr1 O1 76.4(2) 12_555 1_555 26_555
O2 Zr1 O1 141.78(3) 12_555 1_555 6_555
O2 Zr1 O2 75.92(4) 20_555 1_555 12_555
O2 Zr1 O1 76.4(2) 20_555 1_555 2_555
O2 Zr1 O1 141.78(3) 20_555 1_555 1_555
O2 Zr1 O1 141.78(3) 20_555 1_555 26_555
O2 Zr1 O1 76.4(2) 20_555 1_555 6_555
O2 Zr1 O2 120.89(8) 28_555 1_555 20_555
O2 Zr1 O2 75.92(4) 28_555 1_555 12_555
O2 Zr1 O1 141.78(3) 28_555 1_555 2_555
O2 Zr1 O1 76.4(2) 28_555 1_555 1_555
O2 Zr1 O1 76.4(2) 28_555 1_555 26_555
O2 Zr1 O1 141.78(3) 28_555 1_555 6_555
O2 Zr1 O2 75.92(4) 14_555 1_555 28_555
O2 Zr1 O2 75.92(4) 14_555 1_555 20_555
O2 Zr1 O2 120.89(8) 14_555 1_555 12_555
O2 Zr1 O1 141.78(3) 14_555 1_555 2_555
O2 Zr1 O1 76.4(2) 14_555 1_555 1_555
O2 Zr1 O1 141.78(3) 14_555 1_555 26_555
O2 Zr1 O1 76.4(2) 14_555 1_555 6_555
Zr1 O1 Zr1 108.0(3) 5_555 1_555 25_555
Zr1 O1 Zr1 108.0(3) 1_555 1_555 5_555
Zr1 O1 Zr1 108.0(3) 1_555 1_555 25_555
Zr1 O2 C4 128.23(4) 25_555 1_555 1_555
O2 C4 O2 134.423 1_555 1_555 28_555
C5 C4 O2 112.788 1_555 1_555 1_555
C5 C4 O2 112.788 1_555 1_555 28_555
C3 C5 C3 120.000 42_555 1_555 30_555
C3 C5 C3 120.000 1_555 1_555 28_555
C4 C5 C3 120.000 1_555 1_555 1_555
C4 C5 C3 120.000 1_555 1_555 42_555
C4 C5 C3 120.000 1_555 1_555 30_555
C4 C5 C3 120.000 1_555 1_555 28_555
C2 C6 C2 120.000 30_555 1_555 42_555
C2 C6 C2 120.000 28_555 1_555 1_555
C6 C6 C2 120.000 103_555 1_555 28_555
C6 C6 C2 120.000 103_555 1_555 30_555
C6 C6 C2 120.000 103_555 1_555 42_555
C6 C6 C2 120.000 103_555 1_555 1_555
C6 C2 H2 120.000 1_555 1_555 1_555
C3 C2 C6 120.000 1_555 1_555 1_555
C3 C2 H2 120.000 1_555 1_555 1_555
C5 C3 H3 120.000 1_555 1_555 1_555
C2 C3 C5 120.000 1_555 1_555 1_555
C2 C3 H3 120.000 1_555 1_555 1_555
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Zr1 O1 2.144(4) 1_555 6_555
Zr1 O1 2.144(4) 1_555 26_555
Zr1 O1 2.144(4) 1_555 1_555
Zr1 O1 2.144(4) 1_555 2_555
Zr1 O2 2.2228(9) 1_555 12_555
Zr1 O2 2.2228(9) 1_555 20_555
Zr1 O2 2.2228(9) 1_555 28_555
Zr1 O2 2.2228(9) 1_555 14_555
O2 C4 1.23981 1_555 1_555
C4 C5 1.54104 1_555 1_555
C5 C3 1.40959 1_555 28_555
C5 C3 1.40959 1_555 30_555
C5 C3 1.40959 1_555 42_555
C5 C3 1.40959 1_555 1_555
C6 C2 1.40959 1_555 1_555
C6 C2 1.40959 1_555 42_555
C6 C2 1.40959 1_555 30_555
C6 C2 1.40959 1_555 28_555
C6 C6 1.49558 1_555 103_555
C2 H2 1.09000 1_555 1_555
C2 C3 1.40959 1_555 1_555
C3 H3 1.09000 1_555 1_555
loop_
_pd_meas_2theta_scan
_pd_proc_intensity_total
_pd_calc_intensity_total
_pd_proc_ls_weight
1.00000 3927.64020 3367.75143 0.0001633
1.01000 3997.89656 3384.95634 0.0001607
1.02000 3896.82220 3408.95753 0.0001634
1.03000 3895.10830 3440.57876 0.0001629
1.04000 3871.13715 3480.80155 0.0001632
1.05000 3897.16522 3530.80173 0.0001625
1.06000 3823.38158 3591.99656 0.0001638
1.07000 3827.61292 3666.10455 0.0001637
1.08000 3839.53544 3755.22449 0.0001628
1.09000 3848.92123 3861.93970 0.0001625
1.10000 3883.57127 3989.45613 0.0001608
1.11000 3940.57230 4141.78879 0.0001599
1.12000 4023.03982 4324.01615 0.0001568
1.13000 4076.09178 4542.63195 0.0001557
1.14000 4243.69330 4806.03925 0.0001513
1.15000 4404.19119 5125.25571 0.0001477
1.16000 4704.10623 5514.94100 0.0001409
1.17000 5055.58960 5994.95456 0.0001344
1.18000 5746.67932 6592.98952 0.0001227
1.19000 6492.32523 7350.37116 0.0001122
1.20000 7937.77385 8339.75094 0.0000966
1.21000 9821.54386 9726.54673 0.0000815
1.22000 13438.08705 11964.30259 0.0000630
1.23000 19392.11014 16298.13825 0.0000458
1.24000 29473.22465 25716.08006 0.0000313
1.25000 49390.25542 45993.78199 0.0000193
1.26000 84269.96846 85383.05705 0.0000115
1.27000 146100.93630 150831.37194 0.0000067
1.28000 237467.49173 240520.55428 0.0000042
1.29000 341531.54026 336710.08954 0.0000029
1.30000 405668.92428 405042.34023 0.0000024
1.31000 411349.96455 409889.12448 0.0000024
1.32000 348735.28729 348363.42419 0.0000028
1.33000 255235.75673 253698.68755 0.0000039
1.34000 154875.04079 161764.07931 0.0000064
1.35000 91216.57148 92695.72603 0.0000107
1.36000 51211.92834 50116.59365 0.0000186
1.37000 29928.47382 27786.79254 0.0000308
1.38000 19193.37560 17333.85078 0.0000459
1.39000 13186.36443 12586.69362 0.0000633
1.40000 9720.12703 10240.42216 0.0000810
1.41000 7831.66123 8893.18485 0.0000958
1.42000 6830.45316 8063.48900 0.0001055
1.43000 6428.73013 7677.93448 0.0001105
1.44000 6991.77685 7940.42483 0.0001037
1.45000 8326.12009 9379.41419 0.0000911
1.46000 11909.23293 12843.28510 0.0000686
1.47000 17689.54989 19180.30665 0.0000491
1.48000 27831.19861 28491.84371 0.0000328
1.49000 40054.61399 39277.35152 0.0000234
1.50000 49135.02025 48112.53984 0.0000193
1.51000 53082.71678 50742.70932 0.0000179
1.52000 47021.84498 45495.63027 0.0000201
1.53000 35998.12297 35218.19249 0.0000258
1.54000 23918.02187 24181.21782 0.0000375
1.55000 14797.85817 15252.50632 0.0000570
1.56000 9236.78479 9365.12433 0.0000836
1.57000 6260.18423 6072.09644 0.0001108
1.58000 4526.11911 4433.00849 0.0001375
1.59000 3678.68294 3644.33390 0.0001549
1.60000 3112.99575 3230.16318 0.0001701
1.61000 2750.18092 2970.61757 0.0001807
1.62000 2584.23236 2780.35796 0.0001860
1.63000 2444.58526 2628.17645 0.0001908
1.64000 2272.40217 2501.66205 0.0001970
1.65000 2272.85771 2394.33547 0.0001967
1.66000 2198.41343 2302.02288 0.0001991
1.67000 2157.28044 2221.73863 0.0002009
1.68000 2125.93316 2151.25472 0.0002010
1.69000 2060.63439 2088.87077 0.0002045
1.70000 2042.73816 2033.26721 0.0002035
1.71000 2020.25844 1983.40786 0.0002058
1.72000 2003.70563 1938.46716 0.0002046
1.73000 1937.92555 1897.76685 0.0002082
1.74000 1905.97514 1860.76248 0.0002082
1.75000 1884.19834 1827.00599 0.0002098
1.76000 1874.58354 1796.12578 0.0002089
1.77000 1837.10342 1767.81170 0.0002105
1.78000 1850.86024 1741.80358 0.0002097
1.79000 1790.37677 1717.88236 0.0002118
1.80000 1836.18351 1695.86337 0.0002093
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