#------------------------------------------------------------------------------
#$Date: 2021-01-01 01:25:10 +0200 (Fri, 01 Jan 2021) $
#$Revision: 260302 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/38/4003848.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_4003848
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 H50.56 O36.16 Zr6'
_chemical_formula_weight         2155.52
_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                   26.8180(2)
_cell_length_b                   26.8180(2)
_cell_length_c                   26.8180(2)
_cell_measurement_temperature    480
_cell_volume                     19287.6(2)
_diffrn_ambient_pressure         101
_diffrn_ambient_temperature      480
_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
'activated at 473 K for 10 min, and cooled to 90 K, then stepwisely heated to 480 K'
_pd_proc_ls_prof_R_factor        0.0189
_pd_proc_ls_prof_wR_factor       0.0278
_refine_ls_goodness_of_fit_all   6.232
_refine_ls_hydrogen_treatment    constr
_refine_ls_R_I_factor            0.0341
_reflns_d_resolution_high        0.736
_reflns_d_resolution_low         15.483
_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             1388
_cod_data_source_file            cm0c03889_si_002.cif
_cod_data_source_block           UiO67-2_90to480Ka_480K_d400-00000-sub0_9qtz
_cod_original_cell_volume        19287.7(5)
_cod_database_code               4003848
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 0.09266(6) 1 1.19(5)
O1a O 32 0.0535(3) 0.0535(3) 0.0535(3) 0.5 0.4(3)
H1a H 32 0.0742 0.0742 0.0742 0.5 0.6
O1b O 32 0.0373(3) 0.0373(3) 0.0373(3) 0.5 0.4(3)
O2 O 96 0.1324(6) 0 0.0728(5) 1 1.91(15)
C4 C 48 0.1152(4) 0 0.1152(4) 0.97 2.88(19)
C5 C 48 0.1561(2) 0 0.1561(2) 0.97 2.88(19)
C6 C 48 0.23011(13) 0 0.23011(13) 0.97 2.88(19)
C2 C 192 0.24095(14) 0.0182(2) 0.18227(18) 0.485 2.88(19)
C3 C 192 0.20395(15) 0.0182(2) 0.1453(2) 0.485 2.88(19)
H2 H 192 0.27811 0.0324 0.1739 0.485 4.3(3)
H3 H 192 0.21237 0.0324 0.1081 0.485 4.3(3)
Ow1 O 32 0.147(3) 0.147(3) 0.147(3) 0.52 420(30)
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
O1b Zr1 O1b 58.4(5) 26_555 1_555 1_555
O1b Zr1 O1b 87.3(8) 6_555 1_555 26_555
O1b Zr1 O1b 58.4(5) 6_555 1_555 1_555
O1b Zr1 O1b 58.4(5) 2_555 1_555 6_555
O1b Zr1 O1b 58.4(5) 2_555 1_555 26_555
O1b Zr1 O1b 87.3(8) 2_555 1_555 1_555
O2 Zr1 O1b 85.3(3) 12_555 1_555 2_555
O2 Zr1 O1b 140.83(8) 12_555 1_555 6_555
O2 Zr1 O1b 85.3(3) 12_555 1_555 26_555
O2 Zr1 O1b 140.83(8) 12_555 1_555 1_555
O2 Zr1 O2 76.71(3) 20_555 1_555 12_555
O2 Zr1 O1b 85.3(3) 20_555 1_555 2_555
O2 Zr1 O1b 85.3(3) 20_555 1_555 6_555
O2 Zr1 O1b 140.83(8) 20_555 1_555 26_555
O2 Zr1 O1b 140.83(8) 20_555 1_555 1_555
O2 Zr1 O2 122.69(7) 28_555 1_555 20_555
O2 Zr1 O2 76.71(3) 28_555 1_555 12_555
O2 Zr1 O1b 140.83(8) 28_555 1_555 2_555
O2 Zr1 O1b 140.83(8) 28_555 1_555 6_555
O2 Zr1 O1b 85.3(3) 28_555 1_555 26_555
O2 Zr1 O1b 85.3(3) 28_555 1_555 1_555
O2 Zr1 O2 76.71(3) 14_555 1_555 28_555
O2 Zr1 O2 76.71(3) 14_555 1_555 20_555
O2 Zr1 O2 122.69(7) 14_555 1_555 12_555
O2 Zr1 O1b 140.83(8) 14_555 1_555 2_555
O2 Zr1 O1b 85.3(3) 14_555 1_555 6_555
O2 Zr1 O1b 140.83(8) 14_555 1_555 26_555
O2 Zr1 O1b 85.3(3) 14_555 1_555 1_555
O1a Zr1 O2 70.7(3) 6_555 1_555 14_555
O1a Zr1 O2 140.50(8) 6_555 1_555 28_555
O1a Zr1 O2 70.7(3) 6_555 1_555 20_555
O1a Zr1 O2 140.50(8) 6_555 1_555 12_555
O1a Zr1 O1b 70.5(3) 6_555 1_555 2_555
O1a Zr1 O1b 18.9(5) 6_555 1_555 6_555
O1a Zr1 O1b 106.2(5) 6_555 1_555 26_555
O1a Zr1 O1b 70.5(3) 6_555 1_555 1_555
O1a Zr1 O1a 125.2(7) 26_555 1_555 6_555
O1a Zr1 O2 140.50(8) 26_555 1_555 14_555
O1a Zr1 O2 70.7(3) 26_555 1_555 28_555
O1a Zr1 O2 140.50(8) 26_555 1_555 20_555
O1a Zr1 O2 70.7(3) 26_555 1_555 12_555
O1a Zr1 O1b 70.5(3) 26_555 1_555 2_555
O1a Zr1 O1b 106.2(5) 26_555 1_555 6_555
O1a Zr1 O1b 18.9(5) 26_555 1_555 26_555
O1a Zr1 O1b 70.5(3) 26_555 1_555 1_555
O1a Zr1 O1a 77.8(3) 1_555 1_555 26_555
O1a Zr1 O1a 77.8(3) 1_555 1_555 6_555
O1a Zr1 O2 70.7(3) 1_555 1_555 14_555
O1a Zr1 O2 70.7(3) 1_555 1_555 28_555
O1a Zr1 O2 140.50(8) 1_555 1_555 20_555
O1a Zr1 O2 140.50(8) 1_555 1_555 12_555
O1a Zr1 O1b 106.2(5) 1_555 1_555 2_555
O1a Zr1 O1b 70.5(3) 1_555 1_555 6_555
O1a Zr1 O1b 70.5(3) 1_555 1_555 26_555
O1a Zr1 O1b 18.9(5) 1_555 1_555 1_555
O1a Zr1 O1a 125.2(7) 2_555 1_555 1_555
O1a Zr1 O1a 77.8(3) 2_555 1_555 26_555
O1a Zr1 O1a 77.8(3) 2_555 1_555 6_555
O1a Zr1 O2 140.50(8) 2_555 1_555 14_555
O1a Zr1 O2 140.50(8) 2_555 1_555 28_555
O1a Zr1 O2 70.7(3) 2_555 1_555 20_555
O1a Zr1 O2 70.7(3) 2_555 1_555 12_555
O1a Zr1 O1b 18.9(5) 2_555 1_555 2_555
O1a Zr1 O1b 70.5(3) 2_555 1_555 6_555
O1a Zr1 O1b 70.5(3) 2_555 1_555 26_555
O1a Zr1 O1b 106.2(5) 2_555 1_555 1_555
Zr1 O1a H1a 117.3(4) 5_555 1_555 1_555
Zr1 O1a Zr1 100.6(5) 1_555 1_555 5_555
Zr1 O1a H1a 117.3(4) 1_555 1_555 1_555
Zr1 O1a Zr1 100.6(5) 25_555 1_555 1_555
Zr1 O1a Zr1 100.6(5) 25_555 1_555 5_555
Zr1 O1a H1a 117.3(4) 25_555 1_555 1_555
Zr1 O1b Zr1 117.9(2) 5_555 1_555 1_555
Zr1 O1b Zr1 117.9(2) 25_555 1_555 5_555
Zr1 O1b Zr1 117.9(2) 25_555 1_555 1_555
Zr1 O2 C4 129.24(4) 25_555 1_555 1_555
O2 C4 O2 134.204 1_555 1_555 28_555
C5 C4 O2 112.898 1_555 1_555 1_555
C5 C4 O2 112.898 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 O1b 2.051(2) 1_555 1_555
Zr1 O1b 2.051(2) 1_555 26_555
Zr1 O1b 2.051(2) 1_555 6_555
Zr1 O1b 2.051(2) 1_555 2_555
Zr1 O2 2.2250(8) 1_555 12_555
Zr1 O2 2.2250(8) 1_555 20_555
Zr1 O2 2.2250(8) 1_555 28_555
Zr1 O2 2.2250(8) 1_555 14_555
Zr1 O1a 2.284(7) 1_555 6_555
Zr1 O1a 2.284(7) 1_555 26_555
Zr1 O1a 2.284(7) 1_555 1_555
Zr1 O1a 2.284(7) 1_555 2_555
O1a H1a 0.96152 1_555 1_555
O2 C4 1.22764 1_555 1_555
C4 C5 1.55073 1_555 1_555
C5 C3 1.40338 1_555 28_555
C5 C3 1.40338 1_555 30_555
C5 C3 1.40338 1_555 42_555
C5 C3 1.40338 1_555 1_555
C6 C2 1.40338 1_555 1_555
C6 C2 1.40338 1_555 42_555
C6 C2 1.40338 1_555 30_555
C6 C2 1.40338 1_555 28_555
C6 C6 1.50850 1_555 103_555
C2 H2 1.09000 1_555 1_555
C2 C3 1.40338 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 84925.38182 72841.25818 0.0000071
1.01000 85749.49937 73327.95773 0.0000071
1.02000 84012.24339 73971.42754 0.0000072
1.03000 84401.25940 74791.12632 0.0000071
1.04000 83617.25170 75810.23541 0.0000071
1.05000 84261.00547 77056.52672 0.0000071
1.06000 84042.59112 78563.47598 0.0000071
1.07000 84249.17369 80371.70315 0.0000071
1.08000 84842.75542 82530.85457 0.0000070
1.09000 85163.40575 85102.08718 0.0000070
1.10000 86462.84879 88161.38412 0.0000069
1.11000 86388.08963 91804.03285 0.0000069
1.12000 89802.48446 96150.75123 0.0000067
1.13000 89813.34217 101356.18526 0.0000067
1.14000 95106.59813 107620.87676 0.0000065
1.15000 99392.30884 115208.42026 0.0000063
1.16000 106862.96130 124470.67977 0.0000060
1.17000 115882.35501 135887.20112 0.0000057
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