#------------------------------------------------------------------------------
#$Date: 2021-01-01 01:25:10 +0200 (Fri, 01 Jan 2021) $
#$Revision: 260302 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/38/4003849.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_4003849
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                   26.7840(5)
_cell_length_b                   26.7840(5)
_cell_length_c                   26.7840(5)
_cell_measurement_temperature    90
_cell_volume                     19214.4(6)
_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        0.0235
_pd_proc_ls_prof_wR_factor       0.0378
_refine_ls_goodness_of_fit_all   9.322
_refine_ls_hydrogen_treatment    constr
_refine_ls_R_I_factor            0.0540
_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             1381
_cod_data_source_file            cm0c03889_si_002.cif
_cod_data_source_block           UiO67NH2-4_90to480Ka_90K_d400-00000-sub0_9qtz
_cod_original_cell_volume        19214.3(10)
_cod_database_code               4003849
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(13) 1 1.31(8)
O1a O 32 0.0548(6) 0.0548(6) 0.0548(6) 0.5 0.4(7)
H1a H 32 0.0755 0.0755 0.0755 0.5 0.6
O1b O 32 0.0368(6) 0.0368(6) 0.0368(6) 0.5 0.4(7)
O2 O 96 0.1328(11) 0 0.0710(9) 1 2.1(3)
C4 C 48 0.1147(7) 0 0.1147(7) 0.93 1.0(3)
C5 C 48 0.1561(4) 0 0.1561(4) 0.93 1.0(3)
C6 C 48 0.2306(3) 0 0.2306(3) 0.93 1.0(3)
C2 C 192 0.2410(3) 0.0200(3) 0.1830(4) 0.465 1.0(3)
C3 C 192 0.2037(3) 0.0200(3) 0.1458(5) 0.465 1.0(3)
N1 N 192 0.286(2) 0.0441(11) 0.158(2) 0.11625 1.0(3)
H2 H 192 0.2778 0.0354 0.1750 0.34875 1.6(5)
H3 H 192 0.2118 0.0354 0.1090 0.465 1.6(5)
Ow1 O 32 0.1353(12) 0.1353(12) 0.1353(12) 1 115(6)
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 57.8(10) 26_555 1_555 1_555
O1b Zr1 O1b 86.2(16) 6_555 1_555 26_555
O1b Zr1 O1b 57.8(10) 6_555 1_555 1_555
O1b Zr1 O1b 57.8(10) 2_555 1_555 6_555
O1b Zr1 O1b 57.8(10) 2_555 1_555 26_555
O1b Zr1 O1b 86.2(16) 2_555 1_555 1_555
O2 Zr1 O1b 86.6(6) 12_555 1_555 2_555
O2 Zr1 O1b 141.34(16) 12_555 1_555 6_555
O2 Zr1 O1b 86.6(6) 12_555 1_555 26_555
O2 Zr1 O1b 141.34(16) 12_555 1_555 1_555
O2 Zr1 O2 75.86(7) 20_555 1_555 12_555
O2 Zr1 O1b 86.6(6) 20_555 1_555 2_555
O2 Zr1 O1b 86.6(6) 20_555 1_555 6_555
O2 Zr1 O1b 141.34(16) 20_555 1_555 26_555
O2 Zr1 O1b 141.34(16) 20_555 1_555 1_555
O2 Zr1 O2 120.75(16) 28_555 1_555 20_555
O2 Zr1 O2 75.86(7) 28_555 1_555 12_555
O2 Zr1 O1b 141.34(16) 28_555 1_555 2_555
O2 Zr1 O1b 141.34(16) 28_555 1_555 6_555
O2 Zr1 O1b 86.6(6) 28_555 1_555 26_555
O2 Zr1 O1b 86.6(6) 28_555 1_555 1_555
O2 Zr1 O2 75.86(7) 14_555 1_555 28_555
O2 Zr1 O2 75.86(7) 14_555 1_555 20_555
O2 Zr1 O2 120.75(16) 14_555 1_555 12_555
O2 Zr1 O1b 141.34(16) 14_555 1_555 2_555
O2 Zr1 O1b 86.6(6) 14_555 1_555 6_555
O2 Zr1 O1b 141.34(16) 14_555 1_555 26_555
O2 Zr1 O1b 86.6(6) 14_555 1_555 1_555
O1a Zr1 O2 70.3(5) 6_555 1_555 14_555
O1a Zr1 O2 140.26(18) 6_555 1_555 28_555
O1a Zr1 O2 70.3(5) 6_555 1_555 20_555
O1a Zr1 O2 140.26(18) 6_555 1_555 12_555
O1a Zr1 O1b 71.4(5) 6_555 1_555 2_555
O1a Zr1 O1b 21.0(10) 6_555 1_555 6_555
O1a Zr1 O1b 107.2(10) 6_555 1_555 26_555
O1a Zr1 O1b 71.4(5) 6_555 1_555 1_555
O1a Zr1 O1a 128.2(13) 26_555 1_555 6_555
O1a Zr1 O2 140.26(18) 26_555 1_555 14_555
O1a Zr1 O2 70.3(5) 26_555 1_555 28_555
O1a Zr1 O2 140.26(18) 26_555 1_555 20_555
O1a Zr1 O2 70.3(5) 26_555 1_555 12_555
O1a Zr1 O1b 71.4(5) 26_555 1_555 2_555
O1a Zr1 O1b 107.2(10) 26_555 1_555 6_555
O1a Zr1 O1b 21.0(10) 26_555 1_555 26_555
O1a Zr1 O1b 71.4(5) 26_555 1_555 1_555
O1a Zr1 O1a 79.0(5) 1_555 1_555 26_555
O1a Zr1 O1a 79.0(5) 1_555 1_555 6_555
O1a Zr1 O2 70.3(5) 1_555 1_555 14_555
O1a Zr1 O2 70.3(5) 1_555 1_555 28_555
O1a Zr1 O2 140.26(18) 1_555 1_555 20_555
O1a Zr1 O2 140.26(18) 1_555 1_555 12_555
O1a Zr1 O1b 107.2(10) 1_555 1_555 2_555
O1a Zr1 O1b 71.4(5) 1_555 1_555 6_555
O1a Zr1 O1b 71.4(5) 1_555 1_555 26_555
O1a Zr1 O1b 21.0(10) 1_555 1_555 1_555
O1a Zr1 O1a 128.2(13) 2_555 1_555 1_555
O1a Zr1 O1a 79.0(5) 2_555 1_555 26_555
O1a Zr1 O1a 79.0(5) 2_555 1_555 6_555
O1a Zr1 O2 140.26(18) 2_555 1_555 14_555
O1a Zr1 O2 140.26(18) 2_555 1_555 28_555
O1a Zr1 O2 70.3(5) 2_555 1_555 20_555
O1a Zr1 O2 70.3(5) 2_555 1_555 12_555
O1a Zr1 O1b 21.0(10) 2_555 1_555 2_555
O1a Zr1 O1b 71.4(5) 2_555 1_555 6_555
O1a Zr1 O1b 71.4(5) 2_555 1_555 26_555
O1a Zr1 O1b 107.2(10) 2_555 1_555 1_555
Zr1 O1a H1a 118.8(7) 25_555 1_555 1_555
Zr1 O1a Zr1 98.7(8) 1_555 1_555 25_555
Zr1 O1a H1a 118.8(7) 1_555 1_555 1_555
Zr1 O1a Zr1 98.7(8) 5_555 1_555 1_555
Zr1 O1a Zr1 98.7(8) 5_555 1_555 25_555
Zr1 O1a H1a 118.8(7) 5_555 1_555 1_555
Zr1 O1b Zr1 118.2(4) 25_555 1_555 1_555
Zr1 O1b Zr1 118.2(4) 5_555 1_555 25_555
Zr1 O1b Zr1 118.2(4) 5_555 1_555 1_555
Zr1 O2 C4 127.89(8) 25_555 1_555 1_555
O2 C4 O2 134.977 1_555 1_555 28_555
C5 C4 O2 112.511 1_555 1_555 1_555
C5 C4 O2 112.511 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
N1 C2 C3 103.978 1_555 1_555 1_555
N1 C2 C6 136.022 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 2.040(5) 1_555 1_555
Zr1 O1b 2.040(5) 1_555 26_555
Zr1 O1b 2.040(5) 1_555 6_555
Zr1 O1b 2.040(5) 1_555 2_555
Zr1 O2 2.1877(17) 1_555 12_555
Zr1 O2 2.1877(17) 1_555 20_555
Zr1 O2 2.1877(17) 1_555 28_555
Zr1 O2 2.1877(17) 1_555 14_555
Zr1 O1a 2.307(15) 1_555 6_555
Zr1 O1a 2.307(15) 1_555 26_555
Zr1 O1a 2.307(15) 1_555 1_555
Zr1 O1a 2.307(15) 1_555 2_555
O1a H1a 0.96030 1_555 1_555
O2 C4 1.26665 1_555 1_555
C4 C5 1.57000 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 1.47000 1_555 103_555
C2 H2 1.09000 1_555 1_555
C2 C3 1.41000 1_555 1_555
C2 N1 1.52193 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 192335.46973 161622.13450 0.0000040
1.01000 193329.54335 162805.13013 0.0000040
1.02000 190036.23122 164226.48444 0.0000041
1.03000 191053.35890 165917.89859 0.0000040
1.04000 188121.64966 167917.04062 0.0000041
1.05000 189275.67563 170268.88071 0.0000041
1.06000 187920.40688 173027.43990 0.0000041
1.07000 187927.54374 176258.04640 0.0000041
1.08000 188669.35566 180040.27371 0.0000041
1.09000 188447.78016 184471.80552 0.0000041
1.10000 190389.89045 189673.57447 0.0000040
1.11000 189950.93461 195796.67451 0.0000040
1.12000 195270.80837 203031.77584 0.0000039
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