#------------------------------------------------------------------------------
#$Date: 2021-01-01 01:25:10 +0200 (Fri, 01 Jan 2021) $
#$Revision: 260302 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/38/4003850.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_4003850
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            'C78.12 H43.06 N5.58 O40 Zr6'
_chemical_formula_weight         2247.21
_chemical_name_common            UiO-67-NH2
_chemical_name_systematic
'Zr(IV) 2-Amino-4,4'-biphenyldicarboxylate 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                   26.7196(5)
_cell_length_b                   26.7196(5)
_cell_length_c                   26.7196(5)
_cell_measurement_temperature    480
_cell_volume                     19076.1(6)
_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        0.0240
_pd_proc_ls_prof_wR_factor       0.0396
_refine_ls_goodness_of_fit_all   9.608
_refine_ls_hydrogen_treatment    constr
_refine_ls_R_I_factor            0.0570
_reflns_d_resolution_high        0.736
_reflns_d_resolution_low         15.464
_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             1375
_cod_data_source_file            cm0c03889_si_002.cif
_cod_data_source_block           UiO67NH2-4_90to480Ka_480K_d400-00000-sub0_9qtz
_cod_original_cell_volume        19076.2(12)
_cod_database_code               4003850
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 0.09288(16) 1 2.45(12)
O1a O 32 0.0562(8) 0.0562(8) 0.0562(8) 0.5 0.4(8)
H1a H 32 0.0769 0.0769 0.0769 0.5 0.6
O1b O 32 0.0351(7) 0.0351(7) 0.0351(7) 0.5 0.4(8)
O2 O 96 0.1323(16) 0 0.0724(13) 1 3.9(4)
C4 C 48 0.1144(10) 0 0.1144(10) 0.93 3.4(5)
C5 C 48 0.1559(5) 0 0.1559(5) 0.93 3.4(5)
C6 C 48 0.2305(4) 0 0.2305(4) 0.93 3.4(5)
C2 C 192 0.2399(4) 0.0227(4) 0.1838(5) 0.465 3.4(5)
C3 C 192 0.2026(4) 0.0227(4) 0.1465(6) 0.465 3.4(5)
N1 N 192 0.282(3) 0.0490(15) 0.161(3) 0.11625 3.4(5)
H2 H 192 0.2761 0.0402 0.1766 0.34875 5.1
H3 H 192 0.2099 0.0402 0.1104 0.465 5.1
Ow1 O 32 0.126(3) 0.126(3) 0.126(3) 1 390(40)
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 54.9(11) 26_555 1_555 1_555
O1b Zr1 O1b 81.4(18) 6_555 1_555 26_555
O1b Zr1 O1b 54.9(11) 6_555 1_555 1_555
O1b Zr1 O1b 54.9(11) 2_555 1_555 6_555
O1b Zr1 O1b 54.9(11) 2_555 1_555 26_555
O1b Zr1 O1b 81.4(18) 2_555 1_555 1_555
O2 Zr1 O1b 87.6(7) 12_555 1_555 2_555
O2 Zr1 O1b 140.1(2) 12_555 1_555 6_555
O2 Zr1 O1b 87.6(7) 12_555 1_555 26_555
O2 Zr1 O1b 140.1(2) 12_555 1_555 1_555
O2 Zr1 O2 76.78(9) 20_555 1_555 12_555
O2 Zr1 O1b 87.6(7) 20_555 1_555 2_555
O2 Zr1 O1b 87.6(7) 20_555 1_555 6_555
O2 Zr1 O1b 140.1(2) 20_555 1_555 26_555
O2 Zr1 O1b 140.1(2) 20_555 1_555 1_555
O2 Zr1 O2 122.9(2) 28_555 1_555 20_555
O2 Zr1 O2 76.78(9) 28_555 1_555 12_555
O2 Zr1 O1b 140.1(2) 28_555 1_555 2_555
O2 Zr1 O1b 140.1(2) 28_555 1_555 6_555
O2 Zr1 O1b 87.6(7) 28_555 1_555 26_555
O2 Zr1 O1b 87.6(7) 28_555 1_555 1_555
O2 Zr1 O2 76.78(9) 14_555 1_555 28_555
O2 Zr1 O2 76.78(9) 14_555 1_555 20_555
O2 Zr1 O2 122.9(2) 14_555 1_555 12_555
O2 Zr1 O1b 140.1(2) 14_555 1_555 2_555
O2 Zr1 O1b 87.6(7) 14_555 1_555 6_555
O2 Zr1 O1b 140.1(2) 14_555 1_555 26_555
O2 Zr1 O1b 87.6(7) 14_555 1_555 1_555
O1a Zr1 O2 68.7(6) 6_555 1_555 14_555
O1a Zr1 O2 139.8(2) 6_555 1_555 28_555
O1a Zr1 O2 68.7(6) 6_555 1_555 20_555
O1a Zr1 O2 139.8(2) 6_555 1_555 12_555
O1a Zr1 O1b 71.5(6) 6_555 1_555 2_555
O1a Zr1 O1b 24.6(12) 6_555 1_555 6_555
O1a Zr1 O1b 106.0(12) 6_555 1_555 26_555
O1a Zr1 O1b 71.5(6) 6_555 1_555 1_555
O1a Zr1 O1a 130.5(15) 26_555 1_555 6_555
O1a Zr1 O2 139.8(2) 26_555 1_555 14_555
O1a Zr1 O2 68.7(6) 26_555 1_555 28_555
O1a Zr1 O2 139.8(2) 26_555 1_555 20_555
O1a Zr1 O2 68.7(6) 26_555 1_555 12_555
O1a Zr1 O1b 71.5(6) 26_555 1_555 2_555
O1a Zr1 O1b 106.0(12) 26_555 1_555 6_555
O1a Zr1 O1b 24.6(12) 26_555 1_555 26_555
O1a Zr1 O1b 71.5(6) 26_555 1_555 1_555
O1a Zr1 O1a 79.9(6) 1_555 1_555 26_555
O1a Zr1 O1a 79.9(6) 1_555 1_555 6_555
O1a Zr1 O2 68.7(6) 1_555 1_555 14_555
O1a Zr1 O2 68.7(6) 1_555 1_555 28_555
O1a Zr1 O2 139.8(2) 1_555 1_555 20_555
O1a Zr1 O2 139.8(2) 1_555 1_555 12_555
O1a Zr1 O1b 106.0(12) 1_555 1_555 2_555
O1a Zr1 O1b 71.5(6) 1_555 1_555 6_555
O1a Zr1 O1b 71.5(6) 1_555 1_555 26_555
O1a Zr1 O1b 24.6(12) 1_555 1_555 1_555
O1a Zr1 O1a 130.5(15) 2_555 1_555 1_555
O1a Zr1 O1a 79.9(6) 2_555 1_555 26_555
O1a Zr1 O1a 79.9(6) 2_555 1_555 6_555
O1a Zr1 O2 139.8(2) 2_555 1_555 14_555
O1a Zr1 O2 139.8(2) 2_555 1_555 28_555
O1a Zr1 O2 68.7(6) 2_555 1_555 20_555
O1a Zr1 O2 68.7(6) 2_555 1_555 12_555
O1a Zr1 O1b 24.6(12) 2_555 1_555 2_555
O1a Zr1 O1b 71.5(6) 2_555 1_555 6_555
O1a Zr1 O1b 71.5(6) 2_555 1_555 26_555
O1a Zr1 O1b 106.0(12) 2_555 1_555 1_555
Zr1 O1a H1a 120.0(7) 5_555 1_555 1_555
Zr1 O1a Zr1 97.2(10) 25_555 1_555 5_555
Zr1 O1a H1a 120.0(7) 25_555 1_555 1_555
Zr1 O1a Zr1 97.2(10) 1_555 1_555 25_555
Zr1 O1a Zr1 97.2(10) 1_555 1_555 5_555
Zr1 O1a H1a 120.0(7) 1_555 1_555 1_555
Zr1 O1b Zr1 119.1(3) 5_555 1_555 25_555
Zr1 O1b Zr1 119.1(3) 1_555 1_555 5_555
Zr1 O1b Zr1 119.1(3) 1_555 1_555 25_555
Zr1 O2 C4 128.28(10) 25_555 1_555 1_555
O2 C4 O2 136.303 1_555 1_555 28_555
C5 C4 O2 111.849 1_555 1_555 1_555
C5 C4 O2 111.849 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 28_555
C4 C5 C3 120.000 1_555 1_555 30_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
N1 C2 C3 104.834 1_555 1_555 1_555
N1 C2 C6 135.166 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 2.036(4) 1_555 1_555
Zr1 O1b 2.036(4) 1_555 26_555
Zr1 O1b 2.036(4) 1_555 6_555
Zr1 O1b 2.036(4) 1_555 2_555
Zr1 O2 2.203(2) 1_555 12_555
Zr1 O2 2.203(2) 1_555 20_555
Zr1 O2 2.203(2) 1_555 28_555
Zr1 O2 2.203(2) 1_555 14_555
Zr1 O1a 2.340(18) 1_555 6_555
Zr1 O1a 2.340(18) 1_555 26_555
Zr1 O1a 2.340(18) 1_555 1_555
Zr1 O1a 2.340(18) 1_555 2_555
O1a H1a 0.95799 1_555 1_555
O2 C4 1.21953 1_555 1_555
C4 C5 1.57000 1_555 1_555
C5 C3 1.41000 1_555 30_555
C5 C3 1.41000 1_555 28_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 1.47016 1_555 103_555
C2 H2 1.09000 1_555 1_555
C2 C3 1.41000 1_555 1_555
C2 N1 1.46264 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 181352.81900 153187.08485 0.0000042
1.01000 182415.35860 154257.04116 0.0000042
1.02000 179455.17108 155557.80420 0.0000043
1.03000 180792.00116 157119.20534 0.0000042
1.04000 177786.89699 158976.60182 0.0000043
1.05000 179435.11927 161172.13376 0.0000042
1.06000 177612.57375 163756.32719 0.0000043
1.07000 178142.31927 166790.15609 0.0000043
1.08000 178697.67279 170347.71885 0.0000042
1.09000 179688.99652 174519.74668 0.0000042
1.10000 181212.89678 179418.25091 0.0000042
1.11000 181271.27214 185182.74901 0.0000042
1.12000 185912.26854 192017.47785 0.0000041
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