#------------------------------------------------------------------------------ #$Date: 2018-12-06 05:19:49 +0200 (Thu, 06 Dec 2018) $ #$Revision: 212401 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/14/2021408.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_2021408 _cell_angle_alpha 90.000 _cell_angle_beta 101.725 _cell_angle_gamma 90.000 _cell_length_a 16.3566 _cell_length_b 3.7121 _cell_length_c 22.7228 _exptl_crystal_F_000 704.00 _reflns_d_resolution_high 0.7988 _cod_data_source_file yf3153Isup2.hkl _cod_data_source_block I _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 237.39 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 2 0 0 0.90 96.73 8.99 o 4 0 0 1593.02 1126.83 13.96 o 6 0 0 457.84 509.16 10.43 o 8 0 0 4.72 22.99 6.47 o 10 0 0 3359.93 3299.50 42.75 o 12 0 0 862.26 902.11 24.19 o 14 0 0 951.85 998.63 31.97 o 16 0 0 753.16 716.92 30.46 o 18 0 0 147.92 153.51 45.06 o 20 0 0 7.33 53.55 66.99 o 1 1 0 10865.17 10139.44 50.79 o 3 1 0 28729.45 25703.25 125.52 o 5 1 0 14.21 65.49 3.68 o 7 1 0 1465.67 1424.97 12.79 o 9 1 0 786.51 694.88 11.14 o 11 1 0 21.07 27.54 6.96 o 13 1 0 0.69 -6.11 9.04 o 15 1 0 795.13 842.42 20.31 o 17 1 0 0.94 16.21 17.88 o 19 1 0 328.60 313.32 31.91 o 0 2 0 603.92 595.35 11.34 o 2 2 0 401.91 468.10 7.81 o 4 2 0 2935.55 2771.88 19.62 o 6 2 0 40.05 49.47 5.14 o 8 2 0 4.93 9.90 5.61 o 10 2 0 416.32 392.11 10.43 o 12 2 0 21.18 19.19 11.57 o 14 2 0 55.56 42.88 13.81 o 16 2 0 20.04 -19.73 19.73 o 18 2 0 97.84 40.75 44.39 o 1 3 0 692.28 696.49 12.16 o 3 3 0 1155.19 1203.61 15.94 o 5 3 0 44.12 39.67 7.53 o 7 3 0 1583.37 1496.20 19.52 o 9 3 0 148.91 173.22 10.48 o 11 3 0 12.03 37.49 15.75 o 13 3 0 1.66 -10.43 23.89 o 15 3 0 147.92 104.34 40.83 o 0 4 0 3218.11 3281.51 121.88 o 2 4 0 1.04 -9.64 28.48 o 4 4 0 5.56 3.27 15.57 o 6 4 0 21.03 33.43 15.72 o 8 4 0 33.33 83.09 27.76 o 10 4 0 19.87 54.46 33.61 o -19 1 1 266.89 287.56 32.51 o -17 1 1 513.64 547.85 22.66 o -15 1 1 371.58 404.41 16.01 o -13 1 1 937.13 922.70 17.05 o -11 1 1 202.75 213.16 7.74 o -9 1 1 295.65 265.01 7.80 o -7 1 1 1904.46 2108.16 16.33 o -5 1 1 55.20 14.70 3.08 o -3 1 1 56354.91 50869.81 243.92 o -1 1 1 2135.36 2191.37 14.38 o 1 1 1 14728.72 13869.89 66.74 o 3 1 1 23.69 16.44 2.65 o 5 1 1 60.74 76.55 4.43 o 7 1 1 3128.54 3111.45 21.64 o 9 1 1 220.86 245.53 7.34 o 11 1 1 79.52 107.16 7.31 o 13 1 1 735.41 776.69 16.97 o 15 1 1 0.13 -10.59 12.12 o 17 1 1 125.27 125.09 28.33 o 19 1 1 1120.08 1141.31 48.21 o -18 2 1 791.06 921.47 55.22 o -16 2 1 10.21 40.23 29.57 o -14 2 1 101.50 137.93 14.14 o -12 2 1 1070.22 1043.54 18.60 o -10 2 1 71.57 66.89 7.58 o -8 2 1 283.15 305.30 8.48 o -6 2 1 8732.65 8728.13 50.80 o -4 2 1 10911.85 10863.45 59.24 o -2 2 1 2106.75 2291.34 18.05 o 0 2 1 402.45 444.14 7.38 o 2 2 1 628.07 555.88 8.18 o 4 2 1 7225.57 7626.11 43.92 o 6 2 1 244.80 296.21 7.93 o 8 2 1 2.36 8.69 5.44 o 10 2 1 192.42 251.88 12.87 o 12 2 1 163.35 138.81 10.21 o 14 2 1 161.76 193.73 17.96 o 16 2 1 38.63 43.57 24.70 o -15 3 1 144.96 116.20 37.08 o -13 3 1 55.79 32.08 19.84 o -11 3 1 0.01 -1.79 13.63 o -9 3 1 12.45 -8.56 10.04 o -7 3 1 3500.25 3518.57 32.94 o -5 3 1 403.98 435.16 12.32 o -3 3 1 928.79 957.66 14.91 o -1 3 1 12.24 -6.53 6.53 o 1 3 1 28.40 19.66 7.39 o 3 3 1 113.49 115.64 7.53 o 5 3 1 13.80 29.64 7.70 o 7 3 1 26.23 36.49 8.38 o 9 3 1 67.99 87.90 10.65 o 11 3 1 66.06 106.38 13.61 o 13 3 1 14.27 -13.48 21.06 o 15 3 1 0.06 10.42 52.21 o -10 4 1 464.24 394.13 40.31 o -8 4 1 391.48 350.76 23.28 o -6 4 1 72.21 67.93 15.83 o -4 4 1 143.14 124.19 19.27 o -2 4 1 19.72 15.15 16.57 o 0 4 1 23.47 21.70 16.05 o 2 4 1 74.14 82.18 18.41 o 4 4 1 56.37 54.11 23.88 o 6 4 1 35.24 34.30 21.49 o 8 4 1 35.74 41.68 28.34 o -20 0 2 192.26 125.35 48.02 o -18 0 2 15.57 64.43 28.18 o -16 0 2 614.95 619.15 26.61 o -14 0 2 19.56 67.42 16.13 o -12 0 2 348.97 356.16 15.46 o -10 0 2 6125.73 6811.74 64.72 o -8 0 2 559.66 495.29 13.14 o -6 0 2 205.52 236.60 8.92 o -4 0 2 8737.04 6984.39 60.11 o 2 0 2 13463.93 10511.15 173.97 o 4 0 2 8530.63 7724.51 62.97 o 6 0 2 3927.33 3657.63 35.32 o 8 0 2 691.74 554.99 14.32 o 10 0 2 1128.92 1227.77 23.29 o 12 0 2 852.21 898.57 22.15 o 14 0 2 1396.19 1497.50 33.05 o 16 0 2 7329.63 7117.32 90.27 o 18 0 2 378.88 437.04 68.87 o -19 1 2 50.67 -18.99 26.45 o -17 1 2 68.40 92.46 18.43 o -15 1 2 113.95 161.23 12.76 o -13 1 2 620.47 662.87 14.96 o -11 1 2 37.82 49.54 6.22 o -9 1 2 304.55 337.44 8.59 o -7 1 2 1698.73 2101.47 16.66 o -5 1 2 2200.22 1836.01 14.47 o -3 1 2 16984.76 16687.93 79.42 o -1 1 2 943.57 893.02 9.51 o 1 1 2 7339.56 7555.06 42.11 o 3 1 2 4063.83 3298.68 19.45 o 5 1 2 2250.62 2103.88 16.13 o 7 1 2 1191.93 1178.70 11.94 o 9 1 2 248.90 225.08 7.52 o 11 1 2 73.84 65.90 7.91 o 13 1 2 1465.90 1331.37 20.51 o 15 1 2 211.37 201.46 14.06 o 17 1 2 1452.89 1524.54 44.17 o 19 1 2 260.28 250.86 56.33 o -18 2 2 0.03 -55.57 91.86 o -16 2 2 137.65 170.00 29.89 o -14 2 2 67.89 44.75 14.66 o -12 2 2 66.17 92.90 9.61 o -10 2 2 7.44 -0.26 6.95 o -8 2 2 227.49 245.79 7.63 o -6 2 2 2403.37 2352.98 19.34 o -4 2 2 477.48 445.43 8.16 o -2 2 2 67.89 70.93 4.68 o 0 2 2 37.09 27.15 4.12 o 2 2 2 272.16 309.52 7.10 o 4 2 2 5.55 9.85 4.15 o 6 2 2 137.76 128.03 6.44 o 8 2 2 266.83 316.61 8.70 o 10 2 2 109.91 115.19 8.71 o 12 2 2 217.19 215.80 13.48 o 14 2 2 2.63 -3.79 21.57 o 16 2 2 1.53 -4.55 38.82 o -15 3 2 59.96 52.29 32.86 o -13 3 2 143.83 90.13 20.11 o -11 3 2 171.63 218.87 19.46 o -9 3 2 123.43 163.16 10.41 o -7 3 2 2670.07 2718.99 26.05 o -5 3 2 967.35 998.25 16.65 o -3 3 2 1499.55 1533.62 22.06 o -1 3 2 2.03 11.49 10.12 o 1 3 2 301.73 332.87 11.83 o 3 3 2 24.26 11.85 8.13 o 5 3 2 1.50 2.71 7.60 o 7 3 2 278.00 259.69 10.22 o 9 3 2 165.35 153.68 11.18 o 11 3 2 18.29 -6.98 14.47 o 13 3 2 211.21 195.79 24.90 o -10 4 2 1979.61 1847.43 72.58 o -8 4 2 246.19 215.38 30.97 o -6 4 2 193.10 147.67 18.22 o -4 4 2 19.01 12.54 15.60 o -2 4 2 63.57 54.47 14.08 o 0 4 2 361.60 370.37 23.02 o 2 4 2 80.48 71.71 19.32 o 4 4 2 56.00 15.68 21.24 o 6 4 2 67.73 110.05 18.07 o 8 4 2 0.13 6.05 28.34 o -19 1 3 166.44 206.22 34.95 o -17 1 3 41.90 40.24 16.87 o -15 1 3 304.06 309.65 13.32 o -13 1 3 138.21 166.90 10.24 o -11 1 3 3.85 -4.59 6.04 o -9 1 3 810.42 912.48 12.25 o -7 1 3 3953.38 3914.97 25.81 o -5 1 3 1692.92 1961.31 14.79 o -3 1 3 2170.40 2444.36 16.62 o -1 1 3 10018.16 9563.70 53.84 o 1 1 3 0.37 6.34 2.77 o 3 1 3 134.46 199.23 4.74 o 5 1 3 160.03 124.62 4.86 o 7 1 3 137.49 134.30 5.29 o 9 1 3 1002.05 1002.17 13.39 o 11 1 3 540.43 578.11 13.26 o 13 1 3 2445.55 2339.36 27.07 o 15 1 3 301.29 287.37 16.27 o 17 1 3 1975.24 1968.99 54.98 o 19 1 3 2.48 -168.58 261.39 o -18 2 3 37.87 -50.21 50.21 o -16 2 3 268.68 207.42 28.15 o -14 2 3 3.80 10.80 18.59 o -12 2 3 137.96 133.49 10.35 o -10 2 3 30.30 24.15 7.05 o -8 2 3 689.14 658.10 11.42 o -6 2 3 14503.50 15265.94 79.39 o -4 2 3 3015.41 3098.99 24.76 o -2 2 3 218.89 271.79 7.97 o 0 2 3 3.50 11.68 4.25 o 2 2 3 1724.76 1685.10 16.13 o 4 2 3 171.20 196.55 5.66 o 6 2 3 149.38 129.57 5.63 o 8 2 3 24.08 10.82 6.05 o 10 2 3 3661.55 3634.80 30.30 o 12 2 3 457.98 481.89 16.44 o 14 2 3 204.28 209.19 20.90 o 16 2 3 126.04 195.74 24.12 o -15 3 3 0.29 -10.98 45.97 o -13 3 3 6.89 -14.59 19.00 o -11 3 3 120.13 136.21 15.11 o -9 3 3 3462.47 3420.37 32.64 o -7 3 3 10.65 8.77 8.33 o -5 3 3 132.21 150.52 8.70 o -3 3 3 714.62 776.15 18.22 o -1 3 3 1067.82 1057.41 21.26 o 1 3 3 0.06 3.53 8.42 o 3 3 3 45.55 67.22 9.67 o 5 3 3 183.09 205.37 9.23 o 7 3 3 69.67 84.93 10.80 o 9 3 3 965.60 1060.00 23.07 o 11 3 3 274.47 255.08 16.28 o 13 3 3 98.58 82.41 26.86 o -10 4 3 931.78 903.30 84.63 o -8 4 3 1159.36 931.86 65.00 o -6 4 3 3.40 -18.31 18.31 o -4 4 3 0.72 -6.88 20.45 o -2 4 3 20.27 22.90 27.87 o 0 4 3 63.26 53.87 21.09 o 2 4 3 8.32 -3.26 20.98 o 4 4 3 1.52 3.29 20.64 o 6 4 3 603.78 609.62 26.91 o 8 4 3 70.42 69.81 35.20 o -20 0 4 193.70 230.84 43.04 o -18 0 4 306.22 335.57 30.62 o -16 0 4 1043.60 895.77 31.87 o -14 0 4 297.32 324.63 16.70 o -12 0 4 1375.89 1442.38 23.93 o -10 0 4 6182.38 6128.22 57.72 o -8 0 4 5489.59 5836.74 54.03 o -6 0 4 1087.95 1086.53 15.69 o -4 0 4 2989.94 3580.09 29.91 o -2 0 4 10778.68 8428.49 154.64 o 0 0 4 9136.12 13406.39 133.43 o 2 0 4 178.41 64.81 4.39 o 4 0 4 13179.21 12628.91 96.84 o 6 0 4 4465.18 4419.51 40.51 o 8 0 4 53.69 60.47 7.40 o 10 0 4 63.87 68.89 9.04 o 12 0 4 718.13 760.24 23.63 o 14 0 4 9908.62 9944.73 103.18 o 16 0 4 14.72 -9.64 26.34 o 18 0 4 22.16 7.68 46.18 o -19 1 4 0.29 -25.38 25.38 o -17 1 4 25.99 40.35 18.83 o -15 1 4 268.46 257.06 13.38 o -13 1 4 1560.32 1607.74 21.27 o -11 1 4 133.30 157.98 7.59 o -9 1 4 2910.46 3004.77 23.31 o -7 1 4 346.04 415.50 8.44 o -5 1 4 241.71 167.32 5.21 o -3 1 4 1160.25 1337.71 11.52 o -1 1 4 56.26 57.03 4.11 o 1 1 4 1997.27 1590.81 13.40 o 3 1 4 466.85 344.96 6.48 o 5 1 4 4.46 4.12 3.55 o 7 1 4 1681.84 1795.89 16.52 o 9 1 4 11.30 18.58 5.88 o 11 1 4 729.70 776.96 14.81 o 13 1 4 2561.35 2651.56 28.27 o 15 1 4 360.31 283.59 18.02 o 17 1 4 1000.37 1112.05 38.99 o -18 2 4 93.51 62.84 44.52 o -16 2 4 55.96 39.42 21.44 o -14 2 4 0.51 11.21 13.29 o -12 2 4 920.09 847.16 17.50 o -10 2 4 296.92 284.44 10.09 o -8 2 4 284.40 320.13 9.07 o -6 2 4 22.95 7.00 4.45 o -4 2 4 264.14 249.91 7.42 o -2 2 4 22.67 22.57 4.90 o 0 2 4 224.16 273.80 7.30 o 2 2 4 128.49 148.38 6.25 o 4 2 4 246.18 279.61 6.76 o 6 2 4 16.99 8.05 5.23 o 8 2 4 9.14 10.70 6.36 o 10 2 4 910.61 895.55 16.66 o 12 2 4 105.22 79.56 11.56 o 14 2 4 116.27 130.88 22.31 o 16 2 4 58.25 51.43 25.45 o -15 3 4 54.25 27.01 44.62 o -13 3 4 116.76 192.74 27.32 o -11 3 4 338.38 346.36 16.30 o -9 3 4 1268.42 1159.35 19.29 o -7 3 4 580.08 567.37 15.24 o -5 3 4 86.73 78.46 9.21 o -3 3 4 319.61 357.42 13.53 o -1 3 4 4.91 0.70 8.10 o 1 3 4 329.17 342.09 12.32 o 3 3 4 59.97 64.41 9.37 o 5 3 4 33.00 40.25 8.68 o 7 3 4 1431.48 1552.62 20.94 o 9 3 4 388.92 465.00 15.01 o 11 3 4 16.31 -13.04 16.22 o 13 3 4 557.78 578.49 28.60 o -10 4 4 184.52 225.20 39.01 o -8 4 4 0.01 -5.51 34.37 o -6 4 4 280.40 224.45 26.40 o -4 4 4 272.70 283.81 22.99 o -2 4 4 109.12 120.13 24.07 o 0 4 4 315.96 334.46 23.66 o 2 4 4 26.62 8.85 19.01 o 4 4 4 397.77 394.74 25.16 o 6 4 4 320.89 448.85 26.02 o 8 4 4 59.13 50.54 40.38 o -19 1 5 421.26 379.67 33.13 o -17 1 5 52.82 73.82 18.64 o -15 1 5 277.92 300.25 14.92 o -13 1 5 1304.55 1234.92 19.82 o -11 1 5 3210.38 3256.15 26.84 o -9 1 5 52.88 78.15 6.15 o -7 1 5 1306.63 1435.54 14.32 o -5 1 5 2137.34 1995.20 15.77 o -3 1 5 1461.47 1379.77 12.26 o -1 1 5 1353.92 1174.73 12.25 o 1 1 5 12466.27 11384.45 63.19 o 3 1 5 1253.86 1089.28 10.03 o 5 1 5 1485.02 1483.23 13.29 o 7 1 5 1642.67 1629.00 15.28 o 9 1 5 663.19 689.09 12.77 o 11 1 5 5292.76 5167.75 38.37 o 13 1 5 1.56 -4.09 10.75 o 15 1 5 0.04 -3.81 19.88 o 17 1 5 36.17 61.57 23.93 o -18 2 5 0.02 95.21 83.98 o -16 2 5 894.91 1051.27 37.40 o -14 2 5 90.93 99.91 13.57 o -12 2 5 0.00 -1.97 9.83 o -10 2 5 92.14 98.03 9.14 o -8 2 5 21.58 30.87 6.09 o -6 2 5 152.44 178.38 6.46 o -4 2 5 3367.64 3599.95 29.96 o -2 2 5 3600.39 3466.11 27.91 o 0 2 5 294.14 318.85 8.78 o 2 2 5 7.75 9.12 4.96 o 4 2 5 197.24 198.36 6.03 o 6 2 5 118.32 127.49 6.46 o 8 2 5 2375.84 2418.28 21.48 o 10 2 5 5800.56 5759.03 43.32 o 12 2 5 1324.58 1318.70 23.19 o 14 2 5 101.30 120.31 18.87 o 16 2 5 20.52 -6.12 29.94 o -15 3 5 71.30 125.71 44.77 o -13 3 5 61.71 130.04 32.10 o -11 3 5 299.99 289.87 19.36 o -9 3 5 90.77 96.76 11.24 o -7 3 5 772.73 775.19 19.49 o -5 3 5 117.86 104.14 11.32 o -3 3 5 20.30 31.80 9.79 o -1 3 5 7.26 19.17 9.23 o 1 3 5 186.31 200.05 9.56 o 3 3 5 128.48 101.62 9.33 o 5 3 5 28.56 33.06 9.79 o 7 3 5 2966.16 2989.96 29.64 o 9 3 5 131.96 195.22 14.83 o 11 3 5 346.39 411.87 20.89 o 13 3 5 107.67 104.63 25.59 o -10 4 5 513.18 339.11 83.42 o -8 4 5 821.71 743.07 65.37 o -6 4 5 27.80 38.27 23.48 o -4 4 5 66.36 99.06 23.77 o -2 4 5 41.98 40.18 27.70 o 0 4 5 80.53 127.25 27.51 o 2 4 5 1.17 26.95 22.50 o 4 4 5 633.23 642.99 34.24 o 6 4 5 430.33 410.22 26.94 o 8 4 5 409.59 445.28 36.67 o -20 0 6 14.77 -23.04 40.03 o -18 0 6 949.04 852.02 42.72 o -16 0 6 183.14 143.55 18.51 o -14 0 6 1449.63 1478.64 29.58 o -12 0 6 287.36 337.95 14.41 o -10 0 6 8096.65 8491.73 74.71 o -8 0 6 2741.18 2645.38 29.56 o -6 0 6 875.88 1151.82 15.64 o -4 0 6 8248.05 6734.51 54.24 o -2 0 6 9882.39 10286.10 126.84 o 0 0 6 24.56 385.91 8.29 o 2 0 6 5779.85 4642.65 37.76 o 4 0 6 12454.53 12482.61 100.47 o 6 0 6 475.84 763.63 15.61 o 8 0 6 6982.25 7197.98 63.60 o 10 0 6 276.43 250.06 13.97 o 12 0 6 4.69 30.70 12.69 o 14 0 6 124.64 114.05 17.96 o 16 0 6 1239.37 1311.66 59.53 o 18 0 6 336.82 464.04 55.51 o -19 1 6 27.82 49.32 24.39 o -17 1 6 25.69 -10.17 17.57 o -15 1 6 228.43 161.06 12.17 o -13 1 6 585.40 595.39 15.05 o -11 1 6 54.11 60.80 7.18 o -9 1 6 73.25 115.52 6.50 o -7 1 6 6290.71 6355.57 40.78 o -5 1 6 1820.46 1585.41 13.65 o -3 1 6 1460.78 1377.35 12.56 o -1 1 6 126.68 110.66 4.81 o 1 1 6 1946.72 2194.26 15.29 o 3 1 6 1069.49 1402.02 11.62 o 5 1 6 2545.96 2371.90 18.29 o 7 1 6 2308.11 2395.29 19.72 o 9 1 6 1064.47 1122.68 15.95 o 11 1 6 246.44 225.27 10.63 o 13 1 6 277.24 319.48 13.09 o 15 1 6 73.59 80.90 16.61 o 17 1 6 11.52 2.60 37.79 o -18 2 6 1.58 125.81 77.46 o -16 2 6 15.31 28.09 19.05 o -14 2 6 1935.30 1690.70 30.07 o -12 2 6 7.04 3.57 10.22 o -10 2 6 58.59 68.30 8.90 o -8 2 6 64.54 67.43 6.70 o -6 2 6 61.21 54.07 5.28 o -4 2 6 6.29 10.97 6.38 o -2 2 6 334.82 322.95 8.82 o 0 2 6 540.49 528.71 9.95 o 2 2 6 9.78 15.03 5.27 o 4 2 6 740.72 809.89 10.55 o 6 2 6 541.69 568.85 10.89 o 8 2 6 631.89 592.34 12.94 o 10 2 6 83.30 111.54 10.82 o 12 2 6 0.35 23.23 12.40 o 14 2 6 81.05 60.21 18.90 o 16 2 6 1.53 -10.93 32.46 o -15 3 6 100.78 83.47 47.63 o -13 3 6 43.08 13.66 23.31 o -11 3 6 412.65 352.23 17.85 o -9 3 6 449.21 494.91 17.45 o -7 3 6 1666.86 1676.06 26.91 o -5 3 6 205.51 188.15 11.44 o 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