#------------------------------------------------------------------------------
#$Date: 2021-01-01 01:25:10 +0200 (Fri, 01 Jan 2021) $
#$Revision: 260302 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/38/4003847.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_4003847
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                   26.85534(17)
_cell_length_b                   26.85534(17)
_cell_length_c                   26.85534(17)
_cell_measurement_temperature    90
_cell_volume                     19368.3(2)
_diffrn_ambient_pressure         101
_diffrn_ambient_temperature      90
_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'
_pd_proc_ls_prof_R_factor        0.0164
_pd_proc_ls_prof_wR_factor       0.0260
_refine_ls_goodness_of_fit_all   5.909
_refine_ls_hydrogen_treatment    constr
_refine_ls_R_I_factor            0.0316
_reflns_d_resolution_high        0.736
_reflns_d_resolution_low         15.505
_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             1391
_cod_data_source_file            cm0c03889_si_002.cif
_cod_data_source_block           UiO67-2_90to480Ka_90K_d400-00000-sub0_9qtz
_cod_original_cell_volume        19368.3(4)
_cod_database_code               4003847
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 0.09241(5) 1 0.53(3)
O1a O 32 0.0523(3) 0.0523(3) 0.0523(3) 0.5 0.4(2)
H1a H 32 0.0730 0.0730 0.0730 0.5 0.6
O1b O 32 0.0386(3) 0.0386(3) 0.0386(3) 0.5 0.4(2)
O2 O 96 0.1322(4) 0 0.0724(4) 1 0.81(11)
C4 C 48 0.1166(3) 0 0.1166(3) 0.97 0.94(12)
C5 C 48 0.15660(17) 0 0.15660(17) 0.97 0.94(12)
C6 C 48 0.23033(10) 0 0.23033(10) 0.97 0.94(12)
C2 C 192 0.24225(11) 0.01403(17) 0.18156(14) 0.485 0.94(12)
C3 C 192 0.20538(12) 0.01403(17) 0.1447(2) 0.485 0.94(12)
H2 H 192 0.28022 0.0249 0.17228 0.485 1.41
H3 H 192 0.21466 0.0249 0.1067 0.485 1.41
Ow1 O 32 0.1426(9) 0.1426(9) 0.1426(9) 0.52 82(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_2
_geom_angle_site_symmetry_3
O1b Zr1 O1b 60.4(4) 26_555 1_555 1_555
O1b Zr1 O1b 90.7(7) 6_555 1_555 26_555
O1b Zr1 O1b 60.4(4) 6_555 1_555 1_555
O1b Zr1 O1b 60.4(4) 2_555 1_555 6_555
O1b Zr1 O1b 60.4(4) 2_555 1_555 26_555
O1b Zr1 O1b 90.7(7) 2_555 1_555 1_555
O2 Zr1 O1b 84.1(3) 12_555 1_555 2_555
O2 Zr1 O1b 141.19(6) 12_555 1_555 6_555
O2 Zr1 O1b 84.1(3) 12_555 1_555 26_555
O2 Zr1 O1b 141.19(6) 12_555 1_555 1_555
O2 Zr1 O2 76.60(3) 20_555 1_555 12_555
O2 Zr1 O1b 84.1(3) 20_555 1_555 2_555
O2 Zr1 O1b 84.1(3) 20_555 1_555 6_555
O2 Zr1 O1b 141.19(6) 20_555 1_555 26_555
O2 Zr1 O1b 141.19(6) 20_555 1_555 1_555
O2 Zr1 O2 76.60(3) 14_555 1_555 20_555
O2 Zr1 O2 122.45(6) 14_555 1_555 12_555
O2 Zr1 O1b 141.19(6) 14_555 1_555 2_555
O2 Zr1 O1b 84.1(3) 14_555 1_555 6_555
O2 Zr1 O1b 141.19(6) 14_555 1_555 26_555
O2 Zr1 O1b 84.1(3) 14_555 1_555 1_555
O2 Zr1 O2 76.60(3) 28_555 1_555 14_555
O2 Zr1 O2 122.45(6) 28_555 1_555 20_555
O2 Zr1 O2 76.60(3) 28_555 1_555 12_555
O2 Zr1 O1b 141.19(6) 28_555 1_555 2_555
O2 Zr1 O1b 141.19(6) 28_555 1_555 6_555
O2 Zr1 O1b 84.1(3) 28_555 1_555 26_555
O2 Zr1 O1b 84.1(3) 28_555 1_555 1_555
O1a Zr1 O2 140.75(6) 6_555 1_555 28_555
O1a Zr1 O2 71.7(2) 6_555 1_555 14_555
O1a Zr1 O2 71.7(2) 6_555 1_555 20_555
O1a Zr1 O2 140.75(6) 6_555 1_555 12_555
O1a Zr1 O1b 70.4(3) 6_555 1_555 2_555
O1a Zr1 O1b 16.1(5) 6_555 1_555 6_555
O1a Zr1 O1b 106.8(5) 6_555 1_555 26_555
O1a Zr1 O1b 70.4(3) 6_555 1_555 1_555
O1a Zr1 O1a 123.0(6) 26_555 1_555 6_555
O1a Zr1 O2 71.7(2) 26_555 1_555 28_555
O1a Zr1 O2 140.75(6) 26_555 1_555 14_555
O1a Zr1 O2 140.75(6) 26_555 1_555 20_555
O1a Zr1 O2 71.7(2) 26_555 1_555 12_555
O1a Zr1 O1b 70.4(3) 26_555 1_555 2_555
O1a Zr1 O1b 106.8(5) 26_555 1_555 6_555
O1a Zr1 O1b 16.1(5) 26_555 1_555 26_555
O1a Zr1 O1b 70.4(3) 26_555 1_555 1_555
O1a Zr1 O1a 76.8(3) 1_555 1_555 26_555
O1a Zr1 O1a 76.8(3) 1_555 1_555 6_555
O1a Zr1 O2 71.7(2) 1_555 1_555 28_555
O1a Zr1 O2 71.7(2) 1_555 1_555 14_555
O1a Zr1 O2 140.75(6) 1_555 1_555 20_555
O1a Zr1 O2 140.75(6) 1_555 1_555 12_555
O1a Zr1 O1b 106.8(5) 1_555 1_555 2_555
O1a Zr1 O1b 70.4(3) 1_555 1_555 6_555
O1a Zr1 O1b 70.4(3) 1_555 1_555 26_555
O1a Zr1 O1b 16.1(5) 1_555 1_555 1_555
O1a Zr1 O1a 123.0(6) 2_555 1_555 1_555
O1a Zr1 O1a 76.8(3) 2_555 1_555 26_555
O1a Zr1 O1a 76.8(3) 2_555 1_555 6_555
O1a Zr1 O2 140.75(6) 2_555 1_555 28_555
O1a Zr1 O2 140.75(6) 2_555 1_555 14_555
O1a Zr1 O2 71.7(2) 2_555 1_555 20_555
O1a Zr1 O2 71.7(2) 2_555 1_555 12_555
O1a Zr1 O1b 16.1(5) 2_555 1_555 2_555
O1a Zr1 O1b 70.4(3) 2_555 1_555 6_555
O1a Zr1 O1b 70.4(3) 2_555 1_555 26_555
O1a Zr1 O1b 106.8(5) 2_555 1_555 1_555
Zr1 O1a H1a 116.2(3) 5_555 1_555 1_555
Zr1 O1a Zr1 102.0(4) 1_555 1_555 5_555
Zr1 O1a H1a 116.2(3) 1_555 1_555 1_555
Zr1 O1a Zr1 102.0(4) 25_555 1_555 1_555
Zr1 O1a Zr1 102.0(4) 25_555 1_555 5_555
Zr1 O1a H1a 116.2(3) 25_555 1_555 1_555
Zr1 O1b Zr1 117.0(2) 25_555 1_555 5_555
Zr1 O1b Zr1 117.0(2) 1_555 1_555 25_555
Zr1 O1b Zr1 117.0(2) 1_555 1_555 5_555
Zr1 O2 C4 131.84(3) 25_555 1_555 1_555
O2 C4 O2 128.764 1_555 1_555 28_555
C5 C4 O2 115.618 1_555 1_555 1_555
C5 C4 O2 115.618 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 2.058(3) 1_555 1_555
Zr1 O1b 2.058(3) 1_555 26_555
Zr1 O1b 2.058(3) 1_555 6_555
Zr1 O1b 2.058(3) 1_555 2_555
Zr1 O2 2.2177(6) 1_555 12_555
Zr1 O2 2.2177(6) 1_555 20_555
Zr1 O2 2.2177(6) 1_555 14_555
Zr1 O2 2.2177(6) 1_555 28_555
Zr1 O1a 2.259(6) 1_555 6_555
Zr1 O1a 2.259(6) 1_555 26_555
Zr1 O1a 2.259(6) 1_555 1_555
Zr1 O1a 2.259(6) 1_555 2_555
O1a H1a 0.96286 1_555 1_555
O2 C4 1.25900 1_555 1_555
C4 C5 1.51906 1_555 1_555
C5 C3 1.40006 1_555 28_555
C5 C3 1.40006 1_555 30_555
C5 C3 1.40006 1_555 42_555
C5 C3 1.40006 1_555 1_555
C6 C2 1.40006 1_555 1_555
C6 C2 1.40006 1_555 42_555
C6 C2 1.40006 1_555 30_555
C6 C2 1.40006 1_555 28_555
C6 C6 1.49393 1_555 103_555
C2 H2 1.09000 1_555 1_555
C2 C3 1.40006 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 91951.23792 78621.46747 0.0000068
1.01000 92560.72100 79169.96294 0.0000067
1.02000 90503.45693 79878.70619 0.0000068
1.03000 91206.98294 80768.08807 0.0000068
1.04000 89676.06584 81862.42496 0.0000068
1.05000 90995.66020 83190.86225 0.0000068
1.06000 89919.30195 84788.54720 0.0000068
1.07000 90361.93271 86698.18537 0.0000068
1.08000 90517.32755 88972.03433 0.0000068
1.09000 91197.35742 91674.55452 0.0000067
1.10000 92960.99437 94885.95484 0.0000066
1.11000 93323.97468 98706.99224 0.0000066
1.12000 96784.08285 103265.55393 0.0000064
1.13000 96928.30857 108725.81229 0.0000064
1.14000 102234.44562 115301.15768 0.0000062
1.15000 106704.79973 123272.79942 0.0000060
1.16000 114315.82391 133017.28986 0.0000057
1.17000 124975.18421 145050.22202 0.0000054
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