#------------------------------------------------------------------------------
#$Date: 2019-11-26 07:20:49 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242936 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/30/4133089.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_4133089
loop_
_publ_author_name
'Carter, Joseph H.'
'Han, Xue'
'Moreau, Florian Y.'
'da Silva, Ivan'
'Nevin, Adam'
'Godfrey, Harry G. W.'
'Tang, Chiu C.'
'Yang, Sihai'
'Schröder, Martin'
_publ_section_title
;
 Exceptional Adsorption and Binding of Sulfur Dioxide in a Robust
 Zirconium-Based Metal-Organic Framework.
;
_journal_issue                   46
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15564
_journal_page_last               15567
_journal_paper_doi               10.1021/jacs.8b08433
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C44 H24 N2 O14 Zr3, 7.36(C O2)'
_chemical_formula_sum            'C51.36 H24 N2 O28.72 Zr3'
_chemical_formula_weight         1434.24712
_chemical_name_mineral           MFM-601_CO2
_space_group_IT_number           141
_space_group_name_Hall           '-I 4bd 2'
_space_group_name_H-M_alt        'I 41/a m d :2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.6839(3)
_cell_length_b                   20.6839(3)
_cell_length_c                   66.7301(9)
_cell_measurement_temperature    200
_cell_volume                     28548.7(7)
_diffrn_ambient_temperature      200
_diffrn_measurement_device_type  'Diamond I11 Powder Diffractometer'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.826013
_diffrn_source                   Synchrotron
_exptl_crystal_density_diffrn    0.65261
_pd_meas_scan_method             continuous
_pd_proc_ls_prof_R_factor        6.91076901
_pd_proc_ls_prof_wR_expected     2.89991027
_pd_proc_ls_prof_wR_factor       9.57750727
_pd_spec_mounting                'borosilicate capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   3.3026909
_refine_ls_R_factor_all          4.98582319
_refine_ls_shift/su_max          0.001
_cod_data_source_file            ja8b08433_si_003.cif
_cod_data_source_block           MFM-601_CO2
_cod_original_cell_volume        28548.8(10)
_cod_original_sg_symbol_H-M      I41/amd:2
_cod_database_code               4133089
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y, z '
'-x+1/2, -y, z+1/2 '
'-x+1/2, y, -z+1/2 '
'-y+1/4, -x+1/4, -z-1/4 '
'-y+1/4, x-1/4, z+1/4 '
'-y-1/4, -x+1/4, z-1/4 '
'-y-1/4, x-1/4, -z+1/4 '
'y+1/4, -x+1/4, z-1/4 '
'y+1/4, x-1/4, -z+1/4 '
'y-1/4, -x+1/4, -z-1/4 '
'y-1/4, x-1/4, z+1/4 '
'x, -y, -z '
'-x, -y, -z '
'x+1/2, -y, z+1/2 '
'x+1/2, y, -z+1/2 '
'x+1/2, y+1/2, z+1/2 '
'-x+1/2, y+1/2, z+1/2 '
'-x, -y+1/2, z '
'-x, y+1/2, -z '
'-y-1/4, -x-1/4, -z+1/4 '
'-y-1/4, x+1/4, z-1/4 '
'-y+1/4, -x-1/4, z+1/4 '
'-y+1/4, x+1/4, -z-1/4 '
'y-1/4, -x-1/4, z+1/4 '
'y-1/4, x+1/4, -z-1/4 '
'y+1/4, -x-1/4, -z+1/4 '
'y+1/4, x+1/4, z-1/4 '
'x+1/2, -y+1/2, -z+1/2 '
'-x+1/2, -y+1/2, -z+1/2 '
'x, -y+1/2, z '
'x, y+1/2, -z '
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
C1_1 C 32 0.723(4) 0.294(6) 0.1106(13) 0.50(2) 9(3)
O1_1 O 32 0.749(5) 0.254(7) 0.1011(17) 0.50(2) 9(3)
O2_1 O 32 0.697(5) 0.334(7) 0.1200(17) 0.50(2) 9(3)
C1_2 C 32 0.263(3) 0.294(4) 0.1476(10) 0.38(3) 20(5)
O1_2 O 32 0.296(5) 0.248(4) 0.1467(16) 0.38(3) 20(5)
O2_2 O 32 0.230(5) 0.340(4) 0.1484(16) 0.38(3) 20(5)
C1_3 C 32 0.457(3) 0.3999(18) 0.9836(7) 0.303(8) 20(5)
O1_3 O 32 0.436(5) 0.348(2) 0.9865(14) 0.303(8) 20(5)
O2_3 O 32 0.477(5) 0.452(2) 0.9806(14) 0.303(8) 20(5)
C1_4 C 32 0.289(3) 0.828(2) 0.6812(10) 0.33(2) 20(5)
O1_4 O 32 0.343(3) 0.829(4) 0.6761(16) 0.33(2) 20(5)
O2_4 O 32 0.235(3) 0.826(4) 0.6862(16) 0.33(2) 20(5)
C1_5 C 32 0.365(3) 0.769(8) 0.5311(7) 0.169(9) 5(5)
O1_5 O 32 0.398(5) 0.775(12) 0.5452(11) 0.169(9) 5(5)
O2_5 O 32 0.333(5) 0.762(12) 0.5169(11) 0.169(9) 5(5)
C1_6 C 32 0.247(4) 0.25(3) 0.4450(19) 0.158(13) 5(6)
O1_6 O 32 0.229(6) 0.25(4) 0.428(2) 0.158(13) 5(6)
O2_6 O 32 0.265(6) 0.24(4) 0.461(2) 0.158(13) 5(6)
C7AA C 16 0.0658(7) 0.5 0 1 10.0(5)
C8AA C 32 0.0329(4) 0.4487(8) 0.0077(4) 1 10.0(5)
C6AA C 16 0.1427(12) 0.5 0 1 10.0(5)
C5 C 32 0.1777(12) 0.4686(16) 0.0161(3) 1 10.0(5)
C5AA C 32 0.2449(12) 0.4710(15) 0.0148(3) 1 10.0(5)
C4 C 32 0.2880(12) 0.438(3) 0.0318(6) 1 10.0(5)
C3 C 32 0.3331(14) 0.387(3) 0.0265(11) 1 10.0(5)
C2 C 32 0.3723(14) 0.357(4) 0.0419(14) 1 10.0(5)
C3AA C 32 0.3664(13) 0.378(6) 0.0626(12) 1 10.0(5)
C14 C 32 0.3214(14) 0.429(7) 0.0678(7) 1 10.0(5)
C0AA C 32 0.2822(14) 0.459(5) 0.0524(4) 1 10.0(5)
C7 C 32 0.4016(14) 0.351(8) 0.0764(15) 1 10.0(5)
O2AA O 32 0.4466(19) 0.305(7) 0.0713(19) 1 10.0(5)
O6 O 32 0.3935(19) 0.368(10) 0.0960(13) 1 10.0(5)
H8AA H 32 0.0555(4) 0.4134(11) 0.0129(6) 1 12.0(6)
H5 H 32 0.1551(12) 0.448(3) 0.0264(5) 1 12.0(6)
H3 H 32 0.3368(16) 0.3734(17) 0.0132(12) 1 12.0(6)
H2 H 32 0.4013(17) 0.324(4) 0.0385(17) 1 12.0(6)
H14 H 32 0.3176(16) 0.442(8) 0.0812(6) 1 12.0(6)
H0AA H 32 0.2531(16) 0.492(6) 0.0558(2) 1 12.0(6)
N1b N 16 0.278(2) 0.5 0 1 10.0(5)
ZR1 Zr 8 0.5 0.25 0.09156(17) 1 5.0(2)
ZR2 Zr 16 0.4181(3) 0.3319(3) 0.125 1 5.0(2)
O1 O 16 0.398(3) 0.25 0.1037(7) 1 10.0(5)
O2 O 16 0.5 0.348(3) 0.1059(8) 1 10.0(5)
O0AA O 32 0.285(8) 0.323(10) 0.116(3) 0.5 10.0(5)
loop_
_pd_meas_2theta_scan
_pd_proc_intensity_total
_pd_calc_intensity_total
_pd_proc_ls_weight
2.00000 1083.20000 1079.88482 0.00189
2.00100 1044.86500 1081.21533 0.00189
2.00200 1061.81500 1082.55958 0.00158
2.00300 1110.89900 1083.91857 0.00157
2.00400 1106.59600 1085.29346 0.00183
2.00500 1069.82700 1086.68561 0.00174
2.00600 1072.35300 1088.09666 0.00156
2.00700 1073.47600 1089.52863 0.00173
2.00800 1067.93800 1090.98426 0.00194
2.00900 1109.99300 1092.46759 0.00163
2.01000 1087.65400 1093.98342 0.00158
2.01100 1074.68500 1095.53435 0.00184
2.01200 1128.00700 1097.12195 0.00180
2.01300 1149.55300 1098.74788 0.00152
2.01400 1156.28500 1100.41391 0.00149
2.01500 1100.66500 1102.12209 0.00183
2.01600 1069.20700 1103.87464 0.00186
2.01700 1155.33000 1105.67413 0.00146
2.01800 1166.62400 1107.52351 0.00151
2.01900 1177.11200 1109.42620 0.00173
2.02000 1159.46000 1111.38632 0.00163
2.02100 1127.16400 1113.40885 0.00149
2.02200 1130.57200 1115.50011 0.00160
2.02300 1100.71100 1117.66857 0.00189
2.02400 1137.04500 1119.92610 0.00161
2.02500 1094.40900 1122.28668 0.00157
2.02600 1117.03200 1124.67702 0.00173
2.02700 1126.50900 1126.66533 0.00182
2.02800 1204.11300 1127.89623 0.00146
2.02900 1154.55900 1129.01598 0.00150
2.03000 1180.21100 1130.13252 0.00169
2.03100 1162.07700 1131.25016 0.00173
2.03200 1147.04400 1132.36890 0.00148
2.03300 1176.64800 1133.48873 0.00147
2.03400 1212.76300 1134.60970 0.00165
2.03500 1166.41600 1135.73177 0.00166
2.03600 1174.00300 1136.85496 0.00144
2.03700 1149.24200 1137.97927 0.00157
2.03800 1153.74100 1139.10471 0.00178
2.03900 1159.87800 1140.23130 0.00159
2.04000 1146.25100 1141.35903 0.00148
2.04100 1129.65300 1142.48790 0.00168
2.04200 1192.75300 1143.61792 0.00173
2.04300 1188.45800 1144.74909 0.00152
2.04400 1205.82400 1145.88143 0.00143
2.04500 1232.28900 1147.01494 0.00160
2.04600 1215.07700 1148.14963 0.00165
2.04700 1170.36400 1149.28551 0.00149
2.04800 1170.81000 1150.42258 0.00149
2.04900 1191.58000 1151.56085 0.00171
2.05000 1197.66900 1152.70033 0.00163
2.05100 1266.37400 1153.84102 0.00132
2.05200 1243.98200 1154.98294 0.00142
2.05300 1235.43800 1156.12609 0.00166
2.05400 1159.08600 1157.27048 0.00162
2.05500 1159.80200 1158.41612 0.00143
2.05600 1160.60100 1159.56302 0.00161
2.05700 1233.85700 1160.71120 0.00166
2.05800 1203.02500 1161.86065 0.00151
2.05900 1158.33700 1163.01139 0.00150
2.06000 1267.21900 1164.16344 0.00152
2.06100 1202.01300 1165.31679 0.00169
2.06200 1199.69700 1166.47147 0.00146
2.06300 1187.95000 1167.62748 0.00147
2.06400 1204.59800 1168.78484 0.00166
2.06500 1188.73700 1169.94357 0.00167
2.06600 1267.25400 1171.10367 0.00133
2.06700 1215.60200 1172.26515 0.00145
2.06800 1213.42900 1173.42803 0.00169
2.06900 1241.61300 1174.59232 0.00151
2.07000 1282.51400 1175.75804 0.00129
2.07100 1206.98000 1176.92519 0.00153
2.07200 1244.60200 1178.09381 0.00165
2.07300 1220.06400 1179.26390 0.00150
2.07400 1219.12400 1180.43548 0.00140
2.07500 1226.68900 1181.60856 0.00155
2.07600 1189.52100 1182.78315 0.00172
2.07700 1220.59700 1183.95929 0.00145
2.07800 1213.68500 1185.13699 0.00143
2.07900 1211.50200 1186.31626 0.00166
2.08000 1216.04900 1187.49711 0.00165
2.08100 1166.58400 1188.67957 0.00148
2.08200 1222.14700 1189.86368 0.00143
2.08300 1294.87700 1191.04943 0.00155
2.08400 1273.39500 1192.23683 0.00150
2.08500 1269.77600 1193.42595 0.00132
2.08600 1237.29800 1194.61677 0.00146
2.08700 1273.39000 1195.80932 0.00161
2.08800 1288.09300 1197.00364 0.00142
2.08900 1289.31900 1198.19974 0.00130
2.09000 1274.38400 1199.39763 0.00148
2.09100 1220.43800 1200.59736 0.00169
2.09200 1193.62400 1201.79894 0.00151
2.09300 1235.38600 1203.00239 0.00140
2.09400 1241.36200 1204.20777 0.00159
2.09500 1234.72600 1205.41506 0.00163
2.09600 1215.12800 1206.62431 0.00144
2.09700 1298.17700 1207.83556 0.00133
2.09800 1267.76900 1209.04881 0.00159
2.09900 1244.97800 1210.26413 0.00156
2.10000 1275.37800 1211.48150 0.00131
2.10100 1254.94100 1212.70100 0.00140
2.10200 1229.78000 1213.92262 0.00169
2.10300 1317.98500 1215.14643 0.00140
2.10400 1241.76900 1216.37242 0.00135
2.10500 1244.50400 1217.60068 0.00147
2.10600 1198.56500 1218.83118 0.00173
2.10700 1270.16000 1220.06402 0.00143
2.10800 1262.70300 1221.29917 0.00136
2.10900 1269.49200 1222.53674 0.00154
2.11000 1215.43300 1223.77671 0.00169
2.11100 1282.94800 1225.01915 0.00135
2.11200 1220.00000 1226.26409 0.00142
2.11300 1227.12100 1227.51156 0.00164
2.11400 1259.90600 1228.76163 0.00156
2.11500 1274.11000 1230.01430 0.00134
2.11600 1250.43800 1231.26968 0.00142
2.11700 1280.33400 1232.52775 0.00160
2.11800 1224.66300 1233.78858 0.00156
2.11900 1191.78100 1235.05224 0.00140
2.12000 1221.70800 1236.31874 0.00150
2.12100 1251.11300 1237.58814 0.00165
2.12200 1230.82100 1238.86052 0.00150
2.12300 1239.55400 1240.13590 0.00136
2.12400 1158.38800 1241.41433 0.00167
2.12500 1247.96300 1242.69590 0.00163
2.12600 1250.81000 1243.98063 0.00142
2.12700 1221.46400 1245.26858 0.00141
2.12800 1206.36900 1246.55983 0.00166
2.12900 1233.50700 1247.85443 0.00162
2.13000 1191.95500 1249.15244 0.00144
2.13100 1215.34900 1250.45390 0.00144
2.13200 1263.64100 1251.75891 0.00163
2.13300 1242.18900 1253.06752 0.00156
2.13400 1261.83200 1254.37980 0.00132
2.13500 1257.30500 1255.69581 0.00142
2.13600 1226.93700 1257.01562 0.00168
2.13700 1249.97100 1258.33930 0.00148
2.13800 1273.86100 1259.66695 0.00132
2.13900 1236.25300 1260.99862 0.00151
2.14000 1207.48200 1262.33440 0.00170
2.14100 1195.15500 1263.67435 0.00151
2.14200 1251.64900 1265.01856 0.00137
2.14300 1241.86400 1266.36712 0.00159
2.14400 1222.99300 1267.72010 0.00165
2.14500 1224.07900 1269.07760 0.00141
2.14600 1218.25500 1270.43971 0.00141
2.14700 1231.49800 1271.80652 0.00165
2.14800 1214.96800 1273.17812 0.00162
2.14900 1201.97300 1274.55460 0.00140
2.15000 1230.82900 1275.93606 0.00144
2.15100 1264.94400 1277.32260 0.00163
2.15200 1229.76200 1278.71432 0.00152
2.15300 1204.62100 1280.11133 0.00138
2.15400 1221.92200 1281.51374 0.00152
2.15500 1162.12200 1282.92165 0.00179
2.15600 1214.44900 1284.33518 0.00147
2.15700 1266.68700 1285.75444 0.00135
2.15800 1250.71400 1287.17955 0.00157
2.15900 1260.18000 1288.61063 0.00162
2.16000 1272.51800 1290.04781 0.00137
2.16100 1202.42800 1291.49121 0.00145
2.16200 1271.63000 1292.94097 0.00158
2.16300 1235.97200 1294.39722 0.00159
2.16400 1198.19500 1295.86009 0.00141
2.16500 1178.15600 1297.32972 0.00150
2.16600 1261.01700 1298.80625 0.00162
2.16700 1291.91800 1300.28984 0.00145
2.16800 1308.19900 1301.78062 0.00127
2.16900 1240.64100 1303.27877 0.00147
2.17000 1204.68500 1304.78445 0.00172
2.17100 1297.50900 1306.29781 0.00140
2.17200 1267.92200 1307.81901 0.00134
2.17300 1220.24300 1309.34822 0.00159
2.17400 1275.95400 1310.88562 0.00159
2.17500 1280.00900 1312.43141 0.00138
2.17600 1297.70100 1313.98576 0.00133
2.17700 1301.30000 1315.54885 0.00154
2.17800 1294.71700 1317.12087 0.00154
2.17900 1267.47700 1318.70204 0.00134
2.18000 1307.35000 1320.29257 0.00132
2.18100 1274.57700 1321.89263 0.00159
2.18200 1252.18600 1323.50246 0.00153
2.18300 1238.52100 1325.12230 0.00136
2.18400 1279.81700 1326.75235 0.00141
2.18500 1275.04700 1328.39284 0.00160
2.18600 1309.89100 1330.04404 0.00139
2.18700 1322.17700 1331.70616 0.00126
2.18800 1237.28900 1333.37946 0.00153
2.18900 1220.79300 1335.06423 0.00168
2.19000 1252.89700 1336.76070 0.00142
2.19100 1279.84000 1338.46914 0.00134
2.19200 1273.63100 1340.18988 0.00155
2.19300 1293.53000 1341.92314 0.00156
2.19400 1336.76600 1343.66927 0.00129
2.19500 1333.44000 1345.42856 0.00129
2.19600 1286.83500 1347.20130 0.00158
2.19700 1327.95800 1348.98785 0.00146
2.19800 1223.52000 1350.78850 0.00141
2.19900 1299.58700 1352.60365 0.00137
2.20000 1288.95000 1354.43357 0.00159
2.20100 1242.91300 1356.27870 0.00150
2.20200 1293.67700 1358.13934 0.00128
2.20300 1267.23900 1360.01594 0.00147
2.20400 1306.73400 1361.90882 0.00157
2.20500 1282.33300 1363.81846 0.00141
2.20600 1247.21300 1365.74519 0.00138
2.20700 1264.45200 1367.68953 0.00155
2.20800 1286.76900 1369.65184 0.00157
2.20900 1247.64500 1371.63263 0.00141
2.21000 1327.26200 1373.63234 0.00130
2.21100 1309.21500 1375.65145 0.00153
2.21200 1326.61400 1377.69047 0.00147
2.21300 1332.74500 1379.74989 0.00127
2.21400 1311.90900 1381.83027 0.00134
2.21500 1362.49600 1383.93213 0.00149
2.21600 1395.85500 1386.05601 0.00134
2.21700 1341.81500 1388.20254 0.00124
2.21800 1301.30400 1390.37227 0.00141
2.21900 1332.45900 1392.56583 0.00153
2.22000 1334.48800 1394.78387 0.00136
2.22100 1317.46900 1397.02701 0.00129
2.22200 1292.70500 1399.29593 0.00148
2.22300 1270.35500 1401.59137 0.00160
2.22400 1311.70000 1403.91401 0.00134
2.22500 1340.12800 1406.26459 0.00129
2.22600 1383.40800 1408.64390 0.00144
2.22700 1353.82200 1411.05274 0.00148
2.22800 1386.07900 1413.49189 0.00122
2.22900 1351.12600 1415.96222 0.00129
2.23000 1370.19000 1418.46461 0.00146
2.23100 1316.42900 1420.99998 0.00145
2.23200 1333.38800 1423.56925 0.00126
2.23300 1343.49600 1426.17337 0.00133
2.23400 1329.05700 1428.81337 0.00155
2.23500 1361.55200 1431.49028 0.00136
2.23600 1365.44700 1434.20520 0.00122
2.23700 1343.22700 1436.95923 0.00141
2.23800 1349.99200 1439.75350 0.00153
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