#------------------------------------------------------------------------------ #$Date: 2022-01-07 01:08:03 +0200 (Fri, 07 Jan 2022) $ #$Revision: 271903 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/39/2243984.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2243984 _cell_angle_alpha 90.000 _cell_angle_beta 91.853 _cell_angle_gamma 90.000 _cell_length_a 5.9350 _cell_length_b 18.6130 _cell_length_c 16.1256 _exptl_crystal_F_000 884.00 _reflns_d_resolution_high 0.7016 _cod_data_source_file yk2158MOF1sup2.hkl _cod_data_source_block MOF1 _shelx_title ' Tim009_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 187.62 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 6303.67 6170.78 137.43 o 2 0 0 14002.69 13358.44 210.62 o 3 0 0 3685.64 3749.75 62.51 o 4 0 0 939.25 876.07 23.94 o 5 0 0 297.75 291.50 24.41 o 6 0 0 4811.24 4639.94 111.66 o 7 0 0 2087.28 1877.52 93.49 o 8 0 0 1413.07 1447.20 135.36 o 1 1 0 277.75 324.90 6.07 o 2 1 0 2238.48 2153.35 25.90 o 3 1 0 7.38 -3.46 4.62 o 4 1 0 24.04 16.63 6.94 o 5 1 0 643.71 582.77 21.14 o 6 1 0 117.62 126.54 18.86 o 7 1 0 23.63 -6.08 24.44 o 8 1 0 1.20 36.63 54.18 o 1 2 0 2815.69 2892.04 28.94 o 2 2 0 7569.47 7204.06 78.30 o 3 2 0 1245.31 1249.57 22.25 o 4 2 0 2994.17 2731.68 41.98 o 5 2 0 78.18 88.99 16.05 o 6 2 0 3361.73 3364.48 55.56 o 7 2 0 1013.02 1057.05 41.20 o 8 2 0 449.74 522.94 60.81 o 1 3 0 894.11 827.26 10.70 o 2 3 0 66.57 70.73 4.33 o 3 3 0 158.92 113.57 7.89 o 4 3 0 316.61 327.58 14.76 o 5 3 0 152.74 122.61 11.72 o 6 3 0 358.43 354.82 16.84 o 7 3 0 864.89 780.81 33.77 o 8 3 0 165.83 54.50 61.49 o 0 4 0 25692.87 25430.31 374.87 o 1 4 0 9.65 1.01 3.99 o 2 4 0 7038.35 6744.06 73.70 o 3 4 0 63.57 42.64 6.28 o 4 4 0 4692.36 4434.30 56.94 o 5 4 0 2007.80 2021.76 33.89 o 6 4 0 756.00 783.55 25.35 o 7 4 0 1456.30 1341.47 37.62 o 8 4 0 824.47 813.60 109.94 o 1 5 0 10359.66 10535.59 121.30 o 2 5 0 3.13 5.53 6.03 o 3 5 0 312.91 260.89 9.32 o 4 5 0 100.84 82.08 9.37 o 5 5 0 3369.50 3370.37 49.76 o 6 5 0 23.01 16.16 24.08 o 7 5 0 975.58 961.59 33.68 o 8 5 0 591.31 511.50 74.01 o 0 6 0 125.66 292.56 26.22 o 1 6 0 252.31 291.89 9.68 o 2 6 0 9641.26 9859.84 97.85 o 3 6 0 691.99 811.54 16.46 o 4 6 0 4348.91 4301.48 54.93 o 5 6 0 269.28 273.57 17.42 o 6 6 0 49.72 67.53 21.57 o 7 6 0 908.71 1000.74 34.89 o 8 6 0 161.65 265.78 79.25 o 1 7 0 12151.08 12659.30 136.20 o 2 7 0 163.13 193.17 9.00 o 3 7 0 556.18 452.73 13.72 o 4 7 0 1015.32 954.56 22.68 o 5 7 0 5536.38 5323.16 72.70 o 6 7 0 1255.39 1183.69 33.13 o 7 7 0 1633.59 1610.53 46.25 o 8 7 0 895.62 823.34 60.53 o 0 8 0 210.58 346.70 15.48 o 1 8 0 3331.05 3703.94 45.71 o 2 8 0 2071.21 2023.34 28.89 o 3 8 0 372.77 418.03 13.39 o 4 8 0 3395.77 3403.38 45.61 o 5 8 0 484.46 484.85 19.03 o 6 8 0 26.68 37.98 19.46 o 7 8 0 122.20 85.05 38.60 o 8 8 0 993.80 1152.04 88.58 o 1 9 0 10919.74 11099.99 122.03 o 2 9 0 334.86 242.08 12.33 o 3 9 0 7608.37 7499.72 88.99 o 4 9 0 2060.84 1951.27 30.48 o 5 9 0 3231.00 3139.24 50.75 o 6 9 0 2619.48 2656.88 60.43 o 7 9 0 848.25 784.37 45.65 o 0 10 0 647.54 668.52 21.95 o 1 10 0 422.53 420.90 14.70 o 2 10 0 62.84 67.40 11.64 o 3 10 0 1162.98 1103.12 23.53 o 4 10 0 331.68 263.56 16.39 o 5 10 0 1.37 -11.51 17.19 o 6 10 0 228.99 227.46 17.34 o 7 10 0 186.20 169.81 38.97 o 1 11 0 6553.54 6195.90 74.15 o 2 11 0 1755.00 1880.23 33.33 o 3 11 0 2427.60 2397.35 37.57 o 4 11 0 26.86 35.74 16.17 o 5 11 0 1538.64 1568.42 36.74 o 6 11 0 2694.69 2578.68 49.25 o 7 11 0 1880.72 1682.90 73.48 o 0 12 0 100.59 149.10 19.78 o 1 12 0 439.66 472.27 17.66 o 2 12 0 9.44 -5.43 14.05 o 3 12 0 7.38 -3.73 13.82 o 4 12 0 541.16 528.91 21.99 o 5 12 0 34.01 38.70 18.47 o 6 12 0 731.72 717.65 43.16 o 7 12 0 315.83 288.98 54.85 o 1 13 0 2401.13 2199.77 36.89 o 2 13 0 1426.60 1469.30 32.57 o 3 13 0 10961.20 10949.28 118.41 o 4 13 0 1391.48 1384.30 34.42 o 5 13 0 2360.42 2322.46 47.38 o 6 13 0 1301.12 1236.14 48.56 o 7 13 0 1218.70 1204.42 75.46 o 0 14 0 46.66 26.31 20.93 o 1 14 0 917.78 894.07 26.64 o 2 14 0 568.64 645.01 23.71 o 3 14 0 29.80 53.20 16.94 o 4 14 0 265.50 276.28 23.34 o 5 14 0 15.55 48.79 23.75 o 6 14 0 167.93 212.00 41.27 o 7 14 0 30.02 -18.94 76.14 o 1 15 0 1728.57 1569.72 32.53 o 2 15 0 225.40 243.08 21.13 o 3 15 0 7302.80 7169.13 87.20 o 4 15 0 1006.58 968.92 33.20 o 5 15 0 1941.41 2020.96 53.27 o 6 15 0 1671.92 1584.47 80.79 o 0 16 0 783.98 859.69 38.74 o 1 16 0 1034.12 1018.32 30.70 o 2 16 0 1790.53 2031.00 43.16 o 3 16 0 444.72 497.68 25.74 o 4 16 0 743.43 791.41 35.50 o 5 16 0 224.59 217.27 32.81 o 6 16 0 117.33 156.92 43.59 o 1 17 0 135.89 185.84 23.71 o 2 17 0 175.74 141.80 22.09 o 3 17 0 2732.74 2715.05 53.23 o 4 17 0 283.77 258.21 36.61 o 5 17 0 1027.49 949.71 51.08 o 6 17 0 262.91 320.14 62.00 o 0 18 0 1313.57 1230.76 59.78 o 1 18 0 606.32 585.76 28.38 o 2 18 0 4630.50 4555.53 66.40 o 3 18 0 381.75 422.15 31.22 o 4 18 0 548.71 599.83 38.45 o 5 18 0 587.67 543.96 51.67 o 6 18 0 469.44 564.52 67.03 o 1 19 0 911.33 906.80 41.70 o 2 19 0 75.14 86.33 28.14 o 3 19 0 963.94 898.52 35.96 o 4 19 0 323.42 383.90 39.59 o 5 19 0 95.83 -56.09 56.09 o 0 20 0 876.26 972.27 57.53 o 1 20 0 75.54 96.26 26.53 o 2 20 0 4848.18 4671.17 83.51 o 3 20 0 16.71 12.96 31.99 o 4 20 0 3355.80 3209.88 138.85 o 5 20 0 825.37 834.91 68.11 o 1 21 0 1338.96 1243.53 53.59 o 2 21 0 12.25 24.40 33.79 o 3 21 0 27.45 105.41 37.67 o 4 21 0 573.67 595.40 53.39 o 5 21 0 101.42 139.95 67.94 o 0 22 0 3953.38 3921.85 130.90 o 1 22 0 243.63 193.72 50.96 o 2 22 0 3243.58 3164.42 74.77 o 3 22 0 645.22 589.16 66.00 o 4 22 0 1382.68 1468.10 82.78 o 1 23 0 1868.63 1854.30 69.62 o 2 23 0 46.43 55.60 44.10 o 3 23 0 8.15 -52.77 52.77 o 4 23 0 69.25 167.38 69.93 o 0 24 0 1392.29 1331.13 124.02 o 1 24 0 188.25 212.95 47.01 o 2 24 0 1498.31 1476.78 66.29 o 3 24 0 481.78 477.25 64.15 o 1 25 0 5.47 -29.60 52.18 o 2 25 0 28.98 -1.91 65.92 o 0 26 0 1252.42 1336.82 115.26 o 1 26 0 1.46 86.96 61.05 o -8 1 1 2445.38 2280.18 96.41 o -7 1 1 15.78 28.03 24.10 o -6 1 1 7263.01 6934.46 102.53 o -5 1 1 1048.43 1048.22 23.16 o -4 1 1 5045.07 4824.04 64.29 o -3 1 1 1163.54 1351.18 23.19 o -2 1 1 25093.86 24655.59 263.40 o -1 1 1 9587.24 9455.68 91.53 o 1 1 1 1694.29 1729.56 19.22 o 2 1 1 2563.72 2299.69 27.12 o 3 1 1 10117.81 10641.19 115.45 o 4 1 1 3344.56 3532.02 45.84 o 5 1 1 3394.19 3469.65 53.99 o 6 1 1 1186.88 1159.53 35.45 o 7 1 1 1859.07 1800.06 58.98 o 8 1 1 93.11 104.75 55.59 o -8 2 1 1.38 -50.83 54.71 o -7 2 1 102.02 70.21 30.04 o -6 2 1 107.19 100.93 16.78 o -5 2 1 12.74 14.79 13.31 o -4 2 1 174.60 159.34 12.74 o -3 2 1 2990.16 3038.04 38.53 o -2 2 1 74.91 50.22 4.92 o -1 2 1 8901.23 8543.24 81.38 o 0 2 1 368.95 154.48 15.78 o 1 2 1 19.38 18.57 2.90 o 2 2 1 6.90 6.14 3.62 o 3 2 1 1520.16 1922.70 27.80 o 4 2 1 6.60 12.58 6.55 o 5 2 1 55.70 64.79 12.31 o 6 2 1 386.79 440.37 26.45 o 7 2 1 150.96 161.88 25.63 o 8 2 1 202.21 216.18 60.98 o -8 3 1 589.46 530.60 78.98 o -7 3 1 462.60 419.26 37.53 o -6 3 1 3580.94 3356.05 59.18 o -5 3 1 1.89 5.32 15.48 o -4 3 1 3556.38 3299.91 49.40 o -3 3 1 4219.25 4774.17 65.55 o -2 3 1 11061.45 10671.49 97.29 o -1 3 1 35.93 32.84 3.10 o 0 3 1 7879.50 7475.40 93.37 o 1 3 1 2295.51 2273.29 24.25 o 2 3 1 2882.79 2788.44 31.11 o 3 3 1 5548.27 5537.61 64.77 o 4 3 1 261.31 252.57 10.25 o 5 3 1 2962.33 3068.54 48.67 o 6 3 1 1432.85 1336.01 33.62 o 7 3 1 2230.87 2266.40 56.34 o 8 3 1 272.07 226.18 57.82 o -8 4 1 28.78 -67.41 67.41 o -7 4 1 419.28 414.07 38.31 o -6 4 1 1332.26 1292.22 42.61 o -5 4 1 3800.00 3872.97 53.57 o -4 4 1 167.60 186.06 14.64 o -3 4 1 3149.28 3253.93 41.04 o -2 4 1 22.35 13.29 4.73 o -1 4 1 6577.55 6987.29 72.21 o 0 4 1 8470.18 9244.43 104.89 o 1 4 1 5447.04 5303.96 55.68 o 2 4 1 66.24 47.86 5.66 o 3 4 1 803.16 817.62 14.03 o 4 4 1 1450.22 1451.30 24.71 o 5 4 1 2578.11 2652.49 42.42 o 6 4 1 1577.44 1556.11 36.89 o 7 4 1 40.92 10.08 30.61 o 8 4 1 236.08 140.70 60.28 o -8 5 1 415.02 531.39 74.26 o -7 5 1 766.15 737.13 35.27 o -6 5 1 1288.07 1351.19 33.58 o -5 5 1 316.39 317.60 18.08 o -4 5 1 7165.91 7189.38 90.91 o -3 5 1 522.87 456.95 10.97 o -2 5 1 6573.27 6407.25 69.50 o -1 5 1 1871.40 2140.42 27.67 o 0 5 1 111.78 178.02 7.22 o 1 5 1 1156.33 1104.53 15.63 o 2 5 1 7596.27 7393.30 75.90 o 3 5 1 1584.65 1477.97 22.07 o 4 5 1 4201.55 4108.54 51.74 o 5 5 1 6990.04 6490.03 91.85 o 6 5 1 1582.76 1579.75 38.51 o 7 5 1 2131.81 2136.81 55.63 o 8 5 1 294.50 268.90 78.18 o -8 6 1 128.08 155.35 82.39 o -7 6 1 1498.53 1377.93 37.94 o -6 6 1 26.46 26.32 13.13 o -5 6 1 3227.51 3057.52 48.22 o -4 6 1 172.85 146.96 11.15 o -3 6 1 5438.16 5524.95 60.96 o -2 6 1 2725.49 3144.71 35.81 o -1 6 1 22737.29 23107.03 237.49 o 0 6 1 1514.00 1785.84 25.32 o 1 6 1 4917.35 4747.81 52.93 o 2 6 1 235.30 301.04 8.69 o 3 6 1 1101.14 1057.18 19.22 o 4 6 1 1777.35 1802.17 29.01 o 5 6 1 1173.55 1239.88 29.79 o 6 6 1 232.33 216.12 19.09 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1 217.37 198.56 20.74 o -4 11 1 295.74 359.37 19.45 o -3 11 1 861.55 964.42 24.18 o -2 11 1 225.39 172.05 14.05 o -1 11 1 354.52 439.50 15.69 o 0 11 1 406.02 436.18 16.69 o 1 11 1 1580.96 1846.21 31.03 o 2 11 1 0.66 -8.09 11.90 o 3 11 1 232.96 259.25 14.37 o 4 11 1 204.71 184.95 17.71 o 5 11 1 2.92 24.43 14.30 o 6 11 1 161.17 155.80 23.21 o 7 11 1 143.64 35.55 47.85 o -7 12 1 1627.61 1619.87 77.23 o -6 12 1 212.49 236.86 34.14 o -5 12 1 1279.62 1266.17 38.79 o -4 12 1 30.94 33.33 17.10 o -3 12 1 11028.34 10940.62 116.95 o -2 12 1 11.94 13.61 13.24 o -1 12 1 4120.30 4067.78 54.55 o 0 12 1 6325.69 6132.51 76.14 o 1 12 1 3661.38 3467.86 46.74 o 2 12 1 3302.23 3238.10 45.85 o 3 12 1 3150.75 3183.32 45.11 o 4 12 1 2019.43 1948.82 40.66 o 5 12 1 153.11 175.97 19.74 o 6 12 1 3104.80 3029.52 79.94 o 7 12 1 229.12 173.85 49.09 o -7 13 1 173.06 116.27 61.10 o -6 13 1 176.57 135.35 33.58 o -5 13 1 31.92 43.91 23.73 o -4 13 1 24.46 3.07 19.10 o -3 13 1 56.91 48.57 15.27 o -2 13 1 271.24 271.35 17.78 o -1 13 1 118.94 112.63 14.51 o 0 13 1 816.36 872.31 23.15 o 1 13 1 577.37 576.31 19.98 o 2 13 1 70.01 59.89 16.04 o 3 13 1 526.29 562.24 21.12 o 4 13 1 714.74 724.75 26.68 o 5 13 1 29.40 -7.44 22.76 o 6 13 1 439.67 380.89 36.01 o 7 13 1 264.92 149.80 97.85 o -7 14 1 806.23 806.03 80.97 o -6 14 1 23.37 44.43 36.41 o -5 14 1 3554.79 3537.33 62.34 o -4 14 1 142.93 134.13 21.95 o -3 14 1 5885.97 5985.83 74.28 o -2 14 1 241.82 192.11 17.53 o -1 14 1 7190.20 7211.68 90.19 o 0 14 1 1057.43 1067.45 27.27 o 1 14 1 6584.43 6522.36 77.30 o 2 14 1 2135.16 2151.14 38.53 o 3 14 1 2485.34 2425.24 41.29 o 4 14 1 2092.99 2203.63 46.73 o 5 14 1 1142.60 1194.03 37.51 o 6 14 1 3325.86 3329.31 84.02 o 7 14 1 271.95 214.61 80.93 o -6 15 1 250.06 331.09 49.47 o -5 15 1 179.28 165.87 27.21 o -4 15 1 764.53 773.37 31.32 o -3 15 1 52.81 57.93 18.49 o -2 15 1 63.49 70.10 18.15 o -1 15 1 25.89 37.05 16.24 o 0 15 1 1031.73 1078.47 29.30 o 1 15 1 2346.33 2270.98 41.34 o 2 15 1 45.13 36.62 16.63 o 3 15 1 456.48 447.44 22.61 o 4 15 1 1342.66 1320.99 37.62 o 5 15 1 58.41 29.49 28.60 o 6 15 1 223.00 268.15 39.24 o -6 16 1 109.93 170.35 46.35 o -5 16 1 1876.25 1917.37 50.48 o -4 16 1 75.94 77.09 26.74 o -3 16 1 3404.81 3359.60 54.23 o -2 16 1 73.39 77.51 19.46 o -1 16 1 2115.11 2041.89 41.40 o 0 16 1 1470.61 1475.54 34.93 o 1 16 1 666.85 717.70 25.76 o 2 16 1 1876.95 1736.83 37.54 o 3 16 1 802.01 944.21 29.21 o 4 16 1 2161.66 2166.94 65.04 o 5 16 1 1101.83 1262.05 44.11 o 6 16 1 1116.61 1165.91 55.58 o -6 17 1 212.94 221.66 94.97 o -5 17 1 19.69 -5.78 37.87 o -4 17 1 800.14 833.98 37.72 o -3 17 1 82.23 76.00 23.54 o -2 17 1 1685.04 1560.33 40.57 o -1 17 1 2177.48 2074.32 46.93 o 0 17 1 607.13 631.81 26.62 o 1 17 1 2634.08 2804.69 47.30 o 2 17 1 2416.81 2294.40 45.48 o 3 17 1 886.16 909.84 30.37 o 4 17 1 457.63 419.39 33.72 o 5 17 1 1273.93 1386.90 57.86 o 6 17 1 87.17 128.50 51.38 o -6 18 1 551.27 590.11 66.41 o -5 18 1 983.74 902.61 57.08 o -4 18 1 62.48 56.09 33.25 o -3 18 1 508.02 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