#------------------------------------------------------------------------------ #$Date: 2019-02-15 05:36:06 +0200 (Fri, 15 Feb 2019) $ #$Revision: 213659 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/15/2021513.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_2021513 _cell_angle_alpha 90.000 _cell_angle_beta 123.447 _cell_angle_gamma 90.000 _cell_length_a 21.4513 _cell_length_b 9.0100 _cell_length_c 12.5850 _exptl_crystal_F_000 404.00 _reflns_d_resolution_high 0.8292 _cod_data_source_file fn32922sup3.hkl _cod_data_source_block 2 _shelx_title ' scan_0m_C2_c in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 212.82 _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 4 0 0 10720.53 9212.79 479.58 o 6 0 0 1247.58 1278.44 67.49 o 8 0 0 2604.34 2659.22 139.53 o 10 0 0 2400.76 2679.47 157.29 o 12 0 0 322.89 358.67 29.91 o 14 0 0 315.17 357.04 29.75 o 1 1 0 8578.94 8045.17 384.70 o 3 1 0 9729.98 9388.65 447.38 o 5 1 0 707.29 698.05 33.70 o 7 1 0 727.00 814.24 36.45 o 9 1 0 418.35 478.37 22.01 o 11 1 0 133.71 153.69 9.09 o 13 1 0 0.90 -0.40 1.33 o 15 1 0 1133.51 1205.65 101.05 o 0 2 0 1419.80 1280.82 64.82 o 2 2 0 18340.09 16543.39 683.87 o 4 2 0 31.81 36.51 2.08 o 6 2 0 1214.05 1244.27 59.46 o 8 2 0 144.23 143.96 7.71 o 10 2 0 82.39 92.19 5.02 o 12 2 0 102.92 108.26 7.77 o 14 2 0 505.66 468.58 43.29 o 16 2 0 41.20 40.96 6.68 o 1 3 0 92.19 111.47 8.87 o 3 3 0 2528.54 2382.41 101.32 o 5 3 0 97.31 98.80 4.94 o 7 3 0 1880.22 1914.30 91.55 o 9 3 0 1179.68 1264.43 61.14 o 11 3 0 34.83 33.00 3.23 o 13 3 0 0.34 2.86 3.22 o 15 3 0 737.46 713.66 58.98 o 17 3 0 340.75 318.52 87.71 o 0 4 0 6005.38 6318.12 367.86 o 2 4 0 420.11 403.26 20.85 o 4 4 0 708.77 699.85 65.73 o 6 4 0 143.90 169.54 9.59 o 8 4 0 546.41 544.21 32.59 o 10 4 0 62.84 63.82 7.34 o 12 4 0 81.52 94.49 11.85 o 14 4 0 589.87 598.04 44.09 o 16 4 0 68.43 76.20 11.21 o 18 4 0 506.27 370.87 69.01 o 1 5 0 465.17 437.81 38.76 o 3 5 0 4927.72 4755.83 238.83 o 5 5 0 0.64 -0.11 10.60 o 7 5 0 171.30 183.62 10.50 o 9 5 0 100.65 104.64 6.46 o 11 5 0 0.90 120.21 238.19 o 13 5 0 40.96 34.72 16.78 o 15 5 0 143.19 155.65 43.89 o 17 5 0 10.36 7.12 44.81 o 19 5 0 86.07 553.41 544.06 o 0 6 0 459.11 417.07 34.48 o 2 6 0 19.66 21.71 10.01 o 4 6 0 14.29 13.61 3.55 o 6 6 0 68.33 82.67 26.91 o 8 6 0 70.57 43.48 59.36 o 10 6 0 19.33 24.77 5.98 o 12 6 0 238.77 220.18 15.74 o 14 6 0 8.45 0.93 26.98 o 16 6 0 28.42 23.47 28.28 o 1 7 0 1958.29 2051.81 132.52 o 3 7 0 7.60 3.12 12.28 o 5 7 0 769.03 726.89 42.91 o 7 7 0 54.47 45.67 18.72 o 9 7 0 0.08 -1.13 5.95 o 11 7 0 281.52 299.30 20.57 o 13 7 0 198.08 207.98 46.40 o 15 7 0 15.01 13.86 65.48 o 0 8 0 23.84 18.42 9.30 o 2 8 0 852.15 834.55 49.46 o 4 8 0 325.05 303.89 29.23 o 6 8 0 0.05 170.52 247.54 o 8 8 0 33.77 273.37 314.33 o 10 8 0 15.39 602.39 379.78 o 12 8 0 0.02 192.34 483.96 o 14 8 0 14.93 17.40 10.67 o 1 9 0 16.54 22.98 7.68 o 3 9 0 28.20 28.76 12.74 o 5 9 0 32.91 262.24 254.22 o 7 9 0 39.71 395.80 305.87 o 9 9 0 12.12 8.79 23.83 o 11 9 0 2.49 160.73 404.26 o 0 10 0 0.07 12.11 5.49 o 2 10 0 0.47 1.04 3.15 o 4 10 0 10.29 9.86 3.46 o 6 10 0 17.34 14.34 3.78 o 8 10 0 6.48 6.35 12.68 o -17 1 1 641.29 734.62 86.82 o -15 1 1 2734.18 3066.62 253.75 o -13 1 1 5.08 5.74 0.95 o -11 1 1 541.01 502.73 23.26 o -9 1 1 674.96 701.40 34.12 o -7 1 1 1380.70 1556.19 74.55 o -5 1 1 23015.81 21462.52 945.70 o -3 1 1 5683.89 5460.05 214.87 o -1 1 1 1822.49 1602.57 66.04 o 1 1 1 12.54 8.11 0.93 o 3 1 1 942.03 892.50 37.06 o 5 1 1 181.90 170.03 8.38 o 7 1 1 583.39 554.97 27.08 o 9 1 1 0.32 -0.86 0.99 o 11 1 1 12.47 11.81 1.56 o 13 1 1 81.23 81.76 5.93 o -16 2 1 426.14 491.80 42.02 o -14 2 1 528.80 483.05 38.52 o -12 2 1 132.91 134.40 7.99 o -10 2 1 391.65 381.11 17.31 o -8 2 1 286.46 250.14 11.45 o -6 2 1 2718.82 2804.45 126.21 o -4 2 1 5550.66 5430.96 226.46 o -2 2 1 20244.22 18992.67 739.64 o 0 2 1 45294.04 42325.67 2205.06 o 2 2 1 5469.60 5051.83 240.77 o 4 2 1 157.31 169.58 7.87 o 6 2 1 3298.68 3511.00 167.76 o 8 2 1 653.24 762.19 37.66 o 10 2 1 433.97 408.02 20.69 o 12 2 1 0.46 3.48 1.97 o 14 2 1 46.20 60.39 7.15 o -21 3 1 27.53 243.98 376.21 o -17 3 1 98.04 89.52 11.73 o -15 3 1 457.05 434.19 32.82 o -13 3 1 136.95 133.57 9.59 o -11 3 1 68.14 62.00 3.91 o -9 3 1 9.40 15.85 9.16 o -7 3 1 226.69 253.21 14.04 o -5 3 1 283.97 298.33 14.50 o -3 3 1 4922.58 4766.30 181.06 o -1 3 1 918.56 915.13 39.55 o 1 3 1 18582.50 17873.59 787.65 o 3 3 1 15759.61 15981.86 760.88 o 5 3 1 1658.33 1565.51 74.90 o 7 3 1 822.91 828.43 44.23 o 9 3 1 1416.00 1468.42 101.29 o 11 3 1 70.75 79.16 7.27 o 13 3 1 68.38 74.61 6.30 o 15 3 1 61.59 60.76 7.20 o -20 4 1 16.81 -8.36 129.78 o -18 4 1 6.07 -3.98 38.62 o -16 4 1 2.97 -1.35 39.33 o -14 4 1 1435.04 1536.98 118.18 o -12 4 1 655.65 651.37 29.97 o -10 4 1 1084.05 1087.61 56.09 o -8 4 1 276.28 315.70 17.22 o -6 4 1 631.90 548.96 28.92 o -4 4 1 1541.02 1444.18 69.03 o -2 4 1 0.56 27.82 35.74 o 0 4 1 289.96 236.33 25.04 o 2 4 1 6569.28 6909.79 333.60 o 4 4 1 1168.79 1364.76 80.36 o 6 4 1 987.42 1026.03 60.54 o 8 4 1 523.65 612.00 30.20 o 10 4 1 4.82 5.76 1.03 o 12 4 1 60.22 56.91 6.92 o 14 4 1 1.69 -0.28 2.77 o 16 4 1 80.68 73.79 15.14 o 18 4 1 125.65 77.91 35.17 o -19 5 1 8.45 7.03 69.81 o -17 5 1 0.93 2.03 16.13 o -15 5 1 247.78 231.86 19.20 o -13 5 1 608.47 615.34 36.08 o -11 5 1 80.55 78.66 15.93 o -9 5 1 0.03 82.37 190.56 o -7 5 1 24.20 19.43 5.21 o -5 5 1 197.73 193.92 12.35 o -3 5 1 321.08 328.46 19.78 o -1 5 1 154.54 177.23 13.89 o 1 5 1 1414.16 1383.65 73.21 o 3 5 1 4555.53 4473.67 221.93 o 5 5 1 539.76 615.04 96.13 o 7 5 1 2.66 0.69 1.52 o 9 5 1 0.00 0.56 1.61 o 11 5 1 44.67 34.96 6.68 o 13 5 1 1.17 0.67 2.54 o 15 5 1 23.11 15.14 4.48 o 17 5 1 50.85 59.26 20.48 o -18 6 1 70.19 74.87 29.47 o -16 6 1 18.53 31.31 20.84 o -14 6 1 280.93 281.33 30.33 o -12 6 1 862.30 938.47 54.94 o -10 6 1 7.68 8.55 3.75 o -8 6 1 17.17 19.95 7.47 o -6 6 1 80.58 72.02 8.76 o -4 6 1 505.69 466.62 27.83 o -2 6 1 112.15 89.82 18.62 o 0 6 1 419.59 434.54 60.86 o 2 6 1 144.53 152.94 10.40 o 4 6 1 787.84 771.01 41.07 o 6 6 1 63.04 47.14 16.79 o 8 6 1 0.44 209.25 249.32 o 10 6 1 91.47 92.23 9.79 o 12 6 1 3.66 113.53 333.92 o 14 6 1 52.59 42.89 16.58 o 16 6 1 129.92 161.66 54.35 o -17 7 1 144.52 159.49 104.11 o -15 7 1 8.43 195.90 362.86 o -13 7 1 6.33 4.20 21.70 o -11 7 1 97.97 98.26 19.09 o -9 7 1 59.91 48.40 99.73 o -7 7 1 439.90 414.70 44.99 o -5 7 1 67.88 55.37 10.13 o -3 7 1 284.79 272.87 17.37 o -1 7 1 1141.70 1181.26 175.30 o 1 7 1 962.73 903.59 52.76 o 3 7 1 22.89 16.11 17.92 o 5 7 1 6.48 306.31 251.11 o 7 7 1 28.30 22.32 24.00 o 9 7 1 279.90 280.20 16.89 o 11 7 1 163.33 179.19 58.39 o 13 7 1 23.80 24.07 7.33 o 15 7 1 21.53 20.22 32.20 o -14 8 1 39.93 544.95 453.68 o -12 8 1 26.45 559.65 385.12 o -10 8 1 40.43 773.35 406.49 o -8 8 1 88.41 81.37 14.33 o -6 8 1 16.26 16.92 11.35 o -4 8 1 278.84 303.73 19.51 o -2 8 1 105.15 109.40 11.72 o 0 8 1 518.72 518.22 31.28 o 2 8 1 101.11 101.63 27.08 o 4 8 1 0.61 122.88 218.60 o 6 8 1 27.79 26.26 23.73 o 8 8 1 93.08 102.65 8.35 o 10 8 1 203.83 190.90 15.09 o 12 8 1 0.70 204.80 382.00 o -11 9 1 3.09 185.21 386.90 o -9 9 1 19.38 17.76 11.79 o -7 9 1 33.85 38.45 4.76 o -5 9 1 3.22 3.86 29.19 o -3 9 1 52.39 53.21 21.39 o -1 9 1 5.23 10.22 3.21 o 1 9 1 0.01 199.91 186.55 o 3 9 1 58.97 59.39 13.43 o 5 9 1 74.18 73.78 17.93 o 7 9 1 30.47 35.08 17.93 o 9 9 1 100.93 91.90 16.57 o 11 9 1 8.24 452.35 503.10 o -8 10 1 69.06 76.69 19.00 o -6 10 1 0.90 4.18 13.47 o -4 10 1 1.06 2.20 20.79 o -2 10 1 33.24 30.95 5.66 o 0 10 1 92.91 83.66 7.96 o 2 10 1 37.57 36.66 5.27 o 4 10 1 12.17 8.32 5.91 o 6 10 1 11.21 8.66 3.67 o -16 0 2 7.85 4.93 3.78 o -14 0 2 0.42 0.20 1.45 o -12 0 2 80.88 82.51 6.68 o -10 0 2 14228.17 15434.31 1038.48 o -8 0 2 29098.54 29475.48 1712.49 o -6 0 2 22699.60 20753.58 1215.81 o -4 0 2 22465.89 19504.46 931.03 o -2 0 2 238.80 232.02 12.58 o 0 0 2 39818.30 37829.32 2203.46 o 2 0 2 7100.58 6425.00 374.43 o 4 0 2 12982.23 12434.67 724.54 o 6 0 2 2104.07 2172.17 127.05 o 8 0 2 7514.74 8323.67 485.57 o 10 0 2 1644.27 1855.08 125.52 o 12 0 2 81.12 69.54 16.47 o -17 1 2 1290.53 1434.95 168.74 o -15 1 2 443.98 482.63 32.64 o -13 1 2 452.30 491.96 24.07 o -11 1 2 316.50 298.94 13.99 o -9 1 2 3165.04 3351.74 148.23 o -7 1 2 8.72 16.59 3.07 o -5 1 2 7464.45 7690.55 303.33 o -3 1 2 872.55 943.44 37.06 o -1 1 2 1493.28 1383.91 61.77 o 1 1 2 6417.58 6374.07 263.44 o 3 1 2 2449.65 2063.02 80.66 o 5 1 2 1002.38 1058.41 43.84 o 7 1 2 88.03 92.59 6.47 o 9 1 2 745.02 786.23 41.48 o 11 1 2 107.86 102.68 6.51 o 13 1 2 60.78 51.31 13.20 o -22 2 2 0.64 -197.23 319.23 o -20 2 2 1.09 -35.62 279.15 o -18 2 2 14.09 13.36 4.45 o -16 2 2 1008.23 1006.68 68.37 o -14 2 2 460.94 423.03 21.82 o -12 2 2 221.17 228.56 12.75 o -10 2 2 174.29 203.16 14.34 o -8 2 2 2105.59 2054.52 87.81 o -6 2 2 154.98 115.31 5.81 o -4 2 2 57.15 69.87 4.00 o -2 2 2 4638.16 4229.24 187.46 o 0 2 2 5626.08 5402.82 238.83 o 2 2 2 694.23 746.89 31.65 o 4 2 2 16.61 16.50 1.33 o 6 2 2 976.28 981.79 44.58 o 8 2 2 37.91 37.94 3.32 o 10 2 2 109.03 114.49 15.36 o 12 2 2 12.38 14.81 3.96 o 14 2 2 65.47 79.54 11.80 o -21 3 2 8.06 241.31 413.61 o -19 3 2 151.94 80.88 105.52 o -17 3 2 74.37 83.62 8.47 o -15 3 2 2638.72 2679.13 151.02 o -13 3 2 0.00 1.78 7.74 o -11 3 2 37.01 30.44 9.82 o -9 3 2 1773.30 1750.59 82.21 o -7 3 2 333.24 364.44 19.57 o -5 3 2 2089.46 1986.83 83.77 o -3 3 2 8.87 20.87 31.95 o -1 3 2 202.00 254.21 12.49 o 1 3 2 5586.85 5194.59 229.79 o 3 3 2 88.25 114.84 7.07 o 5 3 2 2078.69 2120.49 102.06 o 7 3 2 1060.83 1105.04 58.88 o 9 3 2 27.25 20.40 5.53 o 11 3 2 228.63 233.58 26.17 o 13 3 2 195.55 215.36 23.43 o 15 3 2 117.48 36.06 23.60 o -20 4 2 0.00 4.94 40.81 o -18 4 2 2.41 12.03 16.16 o -16 4 2 1.78 -0.95 2.64 o -14 4 2 2265.79 2216.38 104.70 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-4.06 22.09 o -14 6 2 3.61 342.82 312.10 o -12 6 2 46.26 44.23 13.97 o -10 6 2 6.44 254.22 219.50 o -8 6 2 69.22 -13.82 68.85 o -6 6 2 344.33 346.51 21.54 o -4 6 2 38.31 35.39 3.59 o -2 6 2 479.70 544.84 38.83 o 0 6 2 27.28 38.02 5.95 o 2 6 2 549.77 488.24 55.81 o 4 6 2 7.73 238.19 197.68 o 6 6 2 108.75 117.23 65.15 o 8 6 2 0.94 5.65 2.83 o 10 6 2 199.03 222.28 16.12 o 12 6 2 66.44 63.64 7.07 o 14 6 2 9.34 8.36 3.98 o -17 7 2 4.34 2.91 8.48 o -15 7 2 73.91 75.32 9.45 o -13 7 2 90.86 73.28 10.27 o -11 7 2 135.28 139.82 11.85 o -9 7 2 392.60 393.04 38.95 o -7 7 2 1250.38 1264.89 72.40 o -5 7 2 987.73 981.75 57.37 o -3 7 2 677.72 649.39 38.91 o -1 7 2 352.36 335.32 20.91 o 1 7 2 170.07 151.15 11.11 o 3 7 2 2052.29 1978.33 102.40 o 5 7 2 2.81 5.48 17.60 o 7 7 2 336.82 349.96 20.34 o 9 7 2 1.04 0.56 3.05 o 11 7 2 75.35 69.31 31.71 o 13 7 2 0.04 388.68 496.42 o -16 8 2 42.03 409.61 503.99 o -14 8 2 30.47 228.40 382.00 o -12 8 2 414.16 435.16 46.15 o -10 8 2 50.77 52.36 11.55 o -8 8 2 73.62 82.19 13.65 o -6 8 2 461.72 507.68 41.30 o -4 8 2 253.79 264.55 17.38 o -2 8 2 205.73 214.73 21.58 o 0 8 2 38.64 41.59 30.03 o 2 8 2 0.83 111.75 179.42 o 4 8 2 108.00 96.64 7.98 o 6 8 2 238.89 213.60 25.86 o 8 8 2 81.90 81.55 34.36 o 10 8 2 3.97 -0.95 45.64 o 12 8 2 40.82 36.88 38.36 o -13 9 2 5.76 9.39 5.85 o -11 9 2 81.48 85.93 7.86 o -9 9 2 16.60 11.47 3.25 o -7 9 2 11.30 10.60 6.06 o -5 9 2 88.92 75.38 12.85 o -3 9 2 8.42 4.04 10.87 o -1 9 2 1.06 1.12 2.71 o 1 9 2 0.07 1.06 2.84 o 3 9 2 0.39 116.65 233.30 o 5 9 2 32.40 31.00 10.98 o 7 9 2 99.09 90.22 11.92 o 9 9 2 11.78 3.23 31.89 o -8 10 2 27.23 12.64 15.21 o -6 10 2 11.80 8.69 17.61 o -4 10 2 31.34 31.90 4.93 o -2 10 2 0.36 3.99 4.05 o 0 10 2 38.29 41.88 5.52 o 2 10 2 0.00 0.24 3.10 o 4 10 2 11.76 19.87 4.13 o 6 10 2 15.05 24.49 11.13 o -23 1 3 134.52 483.96 383.78 o -21 1 3 2.51 -39.62 252.00 o -19 1 3 183.93 198.56 155.61 o -17 1 3 542.14 594.22 49.43 o -15 1 3 1.19 1.32 9.14 o -13 1 3 441.56 403.95 21.21 o -11 1 3 7880.31 7851.41 329.93 o -9 1 3 1872.61 2051.38 90.88 o -7 1 3 4017.22 4089.42 157.41 o -5 1 3 8315.37 8435.29 313.12 o -3 1 3 894.90 915.83 59.23 o -1 1 3 0.00 -0.99 0.99 o 1 1 3 353.54 412.64 16.83 o 3 1 3 937.73 1067.69 47.51 o 5 1 3 661.83 702.36 31.06 o 7 1 3 1225.71 1385.43 61.53 o 9 1 3 0.25 0.90 1.61 o 11 1 3 3.28 0.74 2.27 o 13 1 3 5.12 12.75 9.57 o -22 2 3 78.51 293.85 392.69 o -20 2 3 38.31 32.29 81.25 o -18 2 3 20.25 242.20 223.50 o -16 2 3 73.98 63.73 5.11 o -14 2 3 83.96 92.73 7.93 o -12 2 3 2450.77 2784.34 139.12 o -10 2 3 1455.38 1470.30 76.54 o -8 2 3 1755.95 1779.40 74.04 o -6 2 3 765.56 846.06 34.86 o -4 2 3 4238.56 4108.79 168.04 o -2 2 3 66.73 65.42 5.91 o 0 2 3 49.19 44.74 3.40 o 2 2 3 261.17 246.83 10.72 o 4 2 3 10.76 11.63 1.37 o 6 2 3 4172.96 4298.12 188.92 o 8 2 3 362.36 369.86 24.81 o 10 2 3 27.42 26.84 4.48 o 12 2 3 131.98 118.90 12.52 o -23 3 3 72.97 425.19 383.34 o -21 3 3 11.72 58.32 317.44 o -19 3 3 109.63 57.52 67.90 o -17 3 3 223.05 212.92 17.51 o -15 3 3 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