#------------------------------------------------------------------------------
#$Date: 2021-01-01 01:25:10 +0200 (Fri, 01 Jan 2021) $
#$Revision: 260302 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/38/4003852.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_4003852
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 O30.22 Zr6'
_chemical_formula_weight         2056.44
_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                   26.5695(3)
_cell_length_b                   26.5695(3)
_cell_length_c                   26.5695(3)
_cell_measurement_temperature    580
_cell_volume                     18756.4(4)
_diffrn_ambient_pressure         101
_diffrn_ambient_temperature      580
_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, heated from room temperaure to 580 K directly'
_pd_proc_ls_prof_R_factor        0.0236
_pd_proc_ls_prof_wR_factor       0.0336
_refine_ls_goodness_of_fit_all   1.481
_refine_ls_hydrogen_treatment    constr
_refine_ls_R_I_factor            0.0417
_reflns_d_resolution_high        0.736
_reflns_d_resolution_low         15.340
_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             1348
_cod_data_source_file            cm0c03889_si_002.cif
_cod_data_source_block           UiO67-4-00029-sub0_0360qtz
_cod_original_cell_volume        18756.3(7)
_cod_database_code               4003852
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 0.09340(13) 1 3.07(9)
O1 O 32 0.0434(3) 0.0434(3) 0.0434(3) 0.778(18) 5.9(8)
O2 O 96 0.1327(10) 0 0.0735(8) 1 4.5(3)
C4 C 48 0.1141(6) 0 0.1141(6) 0.97 5.1(4)
C5 C 48 0.1554(3) 0 0.1554(3) 0.97 5.1(4)
C6 C 48 0.23041(15) 0 0.23041(15) 0.97 5.1(4)
C2 C 192 0.23933(17) 0.0241(2) 0.1840(2) 0.485 5.1(4)
C3 C 192 0.20180(19) 0.0241(2) 0.1464(3) 0.485 5.1(4)
H2 H 192 0.2752 0.0427 0.1771 0.485 7.7
H3 H 192 0.2087 0.0427 0.1105 0.485 7.7
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 101.8(8) 26_555 1_555 6_555
O1 Zr1 O1 66.5(4) 1_555 1_555 26_555
O1 Zr1 O1 66.5(4) 1_555 1_555 6_555
O1 Zr1 O1 101.8(8) 2_555 1_555 1_555
O1 Zr1 O1 66.5(4) 2_555 1_555 26_555
O1 Zr1 O1 66.5(4) 2_555 1_555 6_555
O2 Zr1 O1 79.3(3) 20_555 1_555 2_555
O2 Zr1 O1 141.37(4) 20_555 1_555 1_555
O2 Zr1 O1 141.37(4) 20_555 1_555 26_555
O2 Zr1 O1 79.3(3) 20_555 1_555 6_555
O2 Zr1 O2 77.17(6) 12_555 1_555 20_555
O2 Zr1 O1 79.3(3) 12_555 1_555 2_555
O2 Zr1 O1 141.37(4) 12_555 1_555 1_555
O2 Zr1 O1 79.3(3) 12_555 1_555 26_555
O2 Zr1 O1 141.37(4) 12_555 1_555 6_555
O2 Zr1 O2 123.77(15) 14_555 1_555 12_555
O2 Zr1 O2 77.17(6) 14_555 1_555 20_555
O2 Zr1 O1 141.37(4) 14_555 1_555 2_555
O2 Zr1 O1 79.3(3) 14_555 1_555 1_555
O2 Zr1 O1 141.37(4) 14_555 1_555 26_555
O2 Zr1 O1 79.3(3) 14_555 1_555 6_555
O2 Zr1 O2 77.17(6) 28_555 1_555 14_555
O2 Zr1 O2 77.17(6) 28_555 1_555 12_555
O2 Zr1 O2 123.77(15) 28_555 1_555 20_555
O2 Zr1 O1 141.37(4) 28_555 1_555 2_555
O2 Zr1 O1 79.3(3) 28_555 1_555 1_555
O2 Zr1 O1 79.3(3) 28_555 1_555 26_555
O2 Zr1 O1 141.37(4) 28_555 1_555 6_555
Zr1 O1 Zr1 113.0(4) 5_555 1_555 1_555
Zr1 O1 Zr1 113.0(4) 25_555 1_555 5_555
Zr1 O1 Zr1 113.0(4) 25_555 1_555 1_555
Zr1 O2 C4 127.27(8) 25_555 1_555 1_555
O2 C4 O2 139.229 1_555 1_555 28_555
C5 C4 O2 110.385 1_555 1_555 1_555
C5 C4 O2 110.385 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 2.104(5) 1_555 6_555
Zr1 O1 2.104(5) 1_555 26_555
Zr1 O1 2.104(5) 1_555 1_555
Zr1 O1 2.104(5) 1_555 2_555
Zr1 O2 2.2155(16) 1_555 20_555
Zr1 O2 2.2155(16) 1_555 12_555
Zr1 O2 2.2155(16) 1_555 14_555
Zr1 O2 2.2155(16) 1_555 28_555
O2 C4 1.18547 1_555 1_555
C4 C5 1.55011 1_555 1_555
C5 C3 1.41000 1_555 28_555
C5 C3 1.41000 1_555 30_555
C5 C3 1.41000 1_555 42_555
C5 C3 1.41000 1_555 1_555
C6 C2 1.41000 1_555 1_555
C6 C2 1.41000 1_555 42_555
C6 C2 1.41000 1_555 30_555
C6 C2 1.41000 1_555 28_555
C6 C6 1.47197 1_555 103_555
C2 H2 1.09000 1_555 1_555
C2 C3 1.41000 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 3636.31418 3409.78669 0.0001714
1.01000 3639.49166 3396.17503 0.0001705
1.02000 3564.79183 3388.69331 0.0001728
1.03000 3633.14133 3387.95328 0.0001702
1.04000 3586.24901 3394.68202 0.0001711
1.05000 3601.25095 3409.74751 0.0001707
1.06000 3604.67146 3434.19123 0.0001698
1.07000 3657.36749 3469.26974 0.0001683
1.08000 3612.79960 3516.50853 0.0001691
1.09000 3671.87460 3577.77217 0.0001673
1.10000 3656.22281 3655.35666 0.0001670
1.11000 3628.67001 3752.11250 0.0001682
1.12000 3802.94075 3871.61045 0.0001624
1.13000 3779.26923 4018.36765 0.0001633
1.14000 3940.32836 4198.16049 0.0001585
1.15000 4046.39867 4418.46383 0.0001560
1.16000 4272.48077 4689.07790 0.0001501
1.17000 4504.11822 5023.04109 0.0001452
1.18000 4871.87367 5438.00720 0.0001374
1.19000 5412.86455 5958.53181 0.0001277
1.20000 6230.77804 6620.90414 0.0001156
1.21000 7301.80723 7487.36266 0.0001026
1.22000 9239.87349 8695.07160 0.0000856
1.23000 12290.19056 10613.47537 0.0000678
1.24000 17187.70214 14257.08140 0.0000509
1.25000 26229.30081 22083.76486 0.0000348
1.26000 42017.31805 38908.87957 0.0000225
1.27000 71670.91760 71731.04209 0.0000135
1.28000 125448.54993 126637.62341 0.0000078
1.29000 206382.15114 202467.99392 0.0000048
1.30000 284449.08651 284505.81007 0.0000035
1.31000 348601.34317 343381.24866 0.0000028
1.32000 352856.59980 347932.52778 0.0000028
1.33000 299682.93081 295397.40993 0.0000033
1.34000 212161.43431 214716.48749 0.0000047
1.35000 134876.47823 136764.62547 0.0000073
1.36000 76529.61877 78519.74110 0.0000126
1.37000 42819.48260 42800.73794 0.0000220
1.38000 25899.14851 24151.18776 0.0000351
1.39000 16758.38411 15444.21076 0.0000516
1.40000 11671.65952 11497.86716 0.0000699
1.41000 8887.97572 9569.98955 0.0000870
1.42000 7502.12796 8513.94143 0.0000986
1.43000 6791.02842 7954.80419 0.0001062
1.44000 7029.79427 7891.41189 0.0001032
1.45000 8038.17425 8662.89448 0.0000936
1.46000 10942.46912 11122.23399 0.0000735
1.47000 15741.39629 16754.99466 0.0000543
1.48000 25758.90527 27294.35903 0.0000351
1.49000 41723.55376 43482.72543 0.0000225
1.50000 61813.88705 63360.72499 0.0000155
1.51000 80801.74632 81212.72673 0.0000120
1.52000 87034.17218 88714.20110 0.0000111
1.53000 80442.14036 81145.03037 0.0000120
1.54000 62489.66864 63073.64555 0.0000153
1.55000 41097.19999 42818.74816 0.0000228
1.56000 24855.87552 26153.91276 0.0000362
1.57000 14733.34445 15090.51526 0.0000572
1.58000 8890.85798 8906.26638 0.0000859
1.59000 6054.04458 5853.57377 0.0001132
1.60000 4330.26562 4410.11022 0.0001409
1.61000 3414.86743 3672.07998 0.0001613
1.62000 2820.76064 3223.75591 0.0001782
1.63000 2492.36343 2904.77650 0.0001891
1.64000 2195.97575 2656.30042 0.0002000
1.65000 2097.80892 2454.81104 0.0002037
1.66000 1936.19990 2287.85935 0.0002100
1.67000 1880.46664 2147.43645 0.0002127
1.68000 1810.45454 2027.86974 0.0002146
1.69000 1690.29749 1924.98050 0.0002212
1.70000 1677.27059 1835.62283 0.0002199
1.71000 1561.18666 1757.38859 0.0002273
1.72000 1613.68270 1688.40697 0.0002223
1.73000 1581.79909 1627.20505 0.0002249
1.74000 1527.47710 1572.60908 0.0002260
1.75000 1530.89071 1523.67326 0.0002266
1.76000 1510.46709 1479.62781 0.0002261
1.77000 1453.99036 1439.84042 0.0002289
1.78000 1462.26880 1403.78744 0.0002283
1.79000 1457.31460 1371.03192 0.0002279
1.80000 1448.65209 1341.20688 0.0002278
1.81000 1412.01736 1314.00233 0.0002293
1.82000 1372.51767 1289.15514 0.0002314
1.83000 1393.13058 1266.44114 0.0002284
1.84000 1401.08310 1245.66888 0.0002295
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