#------------------------------------------------------------------------------ #$Date: 2020-07-14 08:11:41 +0300 (Tue, 14 Jul 2020) $ #$Revision: 254276 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/86/2108631.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_2108631 _cell_angle_alpha 90.000 _cell_angle_beta 102.193 _cell_angle_gamma 90.000 _cell_length_a 36.4482 _cell_length_b 6.1171 _cell_length_c 16.0872 _exptl_crystal_F_000 1600.00 _reflns_d_resolution_high 0.7708 _cod_data_source_file bm51256-7sup8.hkl _cod_data_source_block 6-7 _shelx_title ' iq-24-23-100k_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 347.65 _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 8 0 0 2449.75 2306.72 71.46 o 10 0 0 2255.48 2117.83 69.87 o 12 0 0 507.25 392.35 31.90 o 14 0 0 0.85 6.36 12.95 o 16 0 0 17.90 12.73 25.57 o 18 0 0 120857.91 144253.20 21143.75 o 20 0 0 729.06 956.33 99.81 o 22 0 0 19.91 27.53 35.89 o 24 0 0 745.52 729.66 93.91 o 26 0 0 82.33 45.60 26.74 o 28 0 0 67.77 82.11 49.17 o 30 0 0 68.20 31.56 25.32 o 32 0 0 37.72 28.46 20.91 o 34 0 0 5.50 25.57 54.09 o 36 0 0 2780.47 2244.20 567.90 o 38 0 0 1168.25 1338.36 159.80 o 40 0 0 168.21 217.32 77.69 o 42 0 0 995.04 1174.14 177.50 o 44 0 0 14.48 70.80 66.87 o 1 1 0 6673.01 6293.98 115.43 o 3 1 0 501.21 556.66 23.73 o 5 1 0 1850.83 1824.65 35.51 o 7 1 0 43592.03 42860.51 567.42 o 9 1 0 5887.68 5550.98 105.10 o 11 1 0 11299.22 11187.16 166.88 o 13 1 0 152.15 122.18 28.46 o 15 1 0 11506.22 12155.88 306.37 o 17 1 0 39.27 31.51 12.47 o 19 1 0 3039.13 3323.46 102.60 o 21 1 0 3127.65 3343.80 101.84 o 23 1 0 4131.83 4522.80 160.89 o 25 1 0 2818.48 3068.15 100.27 o 27 1 0 1043.81 1167.13 61.25 o 29 1 0 1975.65 1801.98 83.53 o 31 1 0 136.73 171.35 52.09 o 33 1 0 632.21 497.36 53.28 o 35 1 0 319.95 290.67 62.02 o 37 1 0 531.66 482.34 115.05 o 39 1 0 373.00 286.32 56.13 o 41 1 0 25.19 75.61 59.03 o 43 1 0 317.26 372.43 137.92 o 45 1 0 9.42 59.67 71.79 o 0 2 0 6299.46 6041.81 154.39 o 2 2 0 505.32 463.71 25.85 o 4 2 0 420.84 303.68 22.08 o 6 2 0 3090.83 3249.73 85.84 o 8 2 0 226.78 223.59 23.46 o 10 2 0 0.07 21.88 13.55 o 12 2 0 2980.53 2846.73 70.90 o 14 2 0 1687.43 1865.42 80.39 o 16 2 0 908.80 873.03 42.77 o 18 2 0 261.87 325.08 26.35 o 20 2 0 0.47 37.08 15.56 o 22 2 0 152.43 69.18 25.51 o 24 2 0 1349.02 1215.29 55.54 o 26 2 0 4165.69 4217.25 215.85 o 28 2 0 1110.44 1028.36 118.15 o 30 2 0 501.09 474.60 49.95 o 32 2 0 105.43 62.69 28.47 o 34 2 0 165.09 170.14 51.11 o 36 2 0 1.58 45.02 41.93 o 38 2 0 0.01 43.90 39.67 o 40 2 0 38.57 60.70 50.12 o 42 2 0 25.77 85.06 79.65 o 44 2 0 456.92 562.98 154.88 o 1 3 0 2351.14 2355.44 113.53 o 3 3 0 249.88 294.81 21.02 o 5 3 0 1328.92 1389.28 76.36 o 7 3 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32 4 0 58.05 61.97 47.45 o 34 4 0 0.03 14.91 53.84 o 36 4 0 0.27 1.06 42.28 o 38 4 0 229.51 212.30 78.52 o 1 5 0 9282.96 9831.89 519.03 o 3 5 0 1366.40 1311.15 67.72 o 5 5 0 318.19 329.13 40.80 o 7 5 0 683.93 641.29 55.43 o 9 5 0 2.69 21.16 24.00 o 11 5 0 1416.17 1524.68 104.55 o 13 5 0 2492.55 2672.96 203.28 o 15 5 0 1056.19 1047.37 70.20 o 17 5 0 3145.96 3075.90 140.56 o 19 5 0 3391.37 3307.76 140.39 o 21 5 0 224.61 187.07 38.95 o 23 5 0 293.81 196.55 60.69 o 25 5 0 255.55 164.77 62.58 o 27 5 0 220.92 198.00 61.71 o 29 5 0 6.25 -17.62 38.41 o 31 5 0 18.60 -11.55 39.98 o 33 5 0 160.13 212.68 69.92 o 35 5 0 6.66 41.92 67.85 o 0 6 0 8639.51 10319.47 342.21 o 2 6 0 4839.53 5442.70 181.24 o 4 6 0 262.45 356.09 71.19 o 6 6 0 950.16 1029.71 85.61 o 8 6 0 142.92 59.69 28.00 o 10 6 0 647.05 649.66 57.95 o 12 6 0 1980.14 2120.25 96.06 o 14 6 0 5.79 34.32 28.51 o 16 6 0 1736.43 1742.04 93.94 o 18 6 0 1218.27 993.66 74.19 o 20 6 0 1175.20 1198.50 107.33 o 22 6 0 106.15 97.45 53.84 o 24 6 0 62.76 31.45 45.66 o 26 6 0 23.94 200.06 108.42 o 28 6 0 374.29 329.23 223.72 o 30 6 0 5.57 9.86 67.61 o 1 7 0 356.25 364.71 77.82 o 3 7 0 59.01 6.51 35.14 o 5 7 0 145.96 176.08 51.08 o 7 7 0 175.59 86.54 61.95 o 9 7 0 0.19 51.11 38.07 o 11 7 0 76.75 14.75 56.05 o 13 7 0 125.09 104.35 48.93 o 15 7 0 96.35 46.74 41.55 o 17 7 0 94.99 202.57 100.80 o 19 7 0 26.56 19.40 41.09 o 21 7 0 14.00 85.22 61.71 o -45 1 1 46.49 73.79 72.52 o -43 1 1 104.10 98.20 50.73 o -41 1 1 19.79 9.20 36.43 o -39 1 1 10.94 56.43 43.96 o -37 1 1 124.91 18.19 56.05 o -35 1 1 1891.41 1729.26 209.64 o -33 1 1 6.79 -9.83 38.35 o -31 1 1 1608.01 1703.27 114.31 o -29 1 1 91.58 124.20 38.82 o -27 1 1 172.64 146.74 33.43 o -25 1 1 438.48 401.74 35.44 o -23 1 1 5433.43 6306.35 220.64 o -21 1 1 2205.35 2330.72 65.72 o -19 1 1 3883.06 4091.42 130.01 o -17 1 1 1854.76 2142.78 113.50 o -15 1 1 1591.16 1531.04 74.17 o -13 1 1 1251.07 1242.72 55.20 o -11 1 1 1278.22 1119.11 37.25 o -9 1 1 42.60 24.13 13.50 o -7 1 1 2837.54 2737.58 64.12 o -5 1 1 33716.26 33123.72 419.50 o -3 1 1 19048.12 18499.47 491.24 o -1 1 1 29945.55 29178.38 547.45 o 1 1 1 72289.59 71646.68 1005.30 o 3 1 1 53.38 56.17 8.17 o 5 1 1 12947.05 12983.70 153.88 o 7 1 1 7324.79 6834.36 116.88 o 9 1 1 1812.56 1469.48 37.73 o 11 1 1 332.29 258.15 16.22 o 13 1 1 79.13 76.70 17.60 o 15 1 1 695.09 719.31 44.62 o 17 1 1 1169.25 1403.10 72.32 o 19 1 1 2520.26 2874.95 89.54 o 21 1 1 327.95 343.20 30.80 o 23 1 1 3584.41 3854.83 114.11 o 25 1 1 2926.86 3085.12 101.04 o 27 1 1 1093.64 1102.14 58.96 o 29 1 1 65.28 50.01 29.47 o 31 1 1 174.75 164.01 38.38 o 33 1 1 2536.88 2494.26 126.91 o 35 1 1 6.16 46.83 42.41 o 37 1 1 28.68 40.32 59.99 o 39 1 1 286.01 203.08 62.14 o 41 1 1 20.34 52.25 78.18 o 43 1 1 110.41 29.22 41.46 o 45 1 1 5.38 57.86 63.43 o -44 2 1 82.72 103.25 82.60 o -42 2 1 80.63 76.70 105.71 o -40 2 1 440.75 431.85 67.95 o -38 2 1 233.22 201.13 67.62 o -36 2 1 995.10 1017.16 95.34 o -34 2 1 787.82 761.32 64.59 o -32 2 1 44.03 9.76 22.67 o -30 2 1 349.64 334.10 48.96 o -28 2 1 332.11 328.32 35.42 o -26 2 1 2888.30 2897.89 131.68 o -24 2 1 3129.17 3180.21 200.12 o -22 2 1 2095.53 2068.92 67.41 o -20 2 1 832.66 720.83 36.76 o -18 2 1 86.07 107.03 26.02 o -16 2 1 1444.04 1354.78 63.82 o -14 2 1 4745.39 4925.79 110.58 o -12 2 1 2177.80 1902.07 80.55 o -10 2 1 980.71 1119.93 51.70 o -8 2 1 1707.44 1847.56 60.72 o -6 2 1 7377.07 7496.00 123.07 o -4 2 1 5116.77 4713.80 215.36 o -2 2 1 482.70 430.68 20.23 o 0 2 1 562.38 496.88 25.77 o 2 2 1 31771.15 30915.16 617.78 o 4 2 1 26693.69 26629.92 967.50 o 6 2 1 15497.65 15856.85 243.14 o 8 2 1 3011.53 3221.43 69.06 o 10 2 1 3809.63 3742.32 84.23 o 12 2 1 38.59 48.07 17.76 o 14 2 1 50.53 27.40 11.28 o 16 2 1 442.19 532.94 30.51 o 18 2 1 966.30 967.77 41.37 o 20 2 1 866.89 779.33 39.55 o 22 2 1 69.41 50.46 16.37 o 24 2 1 3134.59 3229.07 142.34 o 28 2 1 40.94 39.03 38.35 o 30 2 1 89.64 52.30 25.84 o 32 2 1 172.85 116.72 38.10 o 34 2 1 468.87 444.13 60.32 o 36 2 1 160.75 202.76 61.82 o 38 2 1 93.58 128.33 43.08 o 40 2 1 285.81 249.21 71.66 o 42 2 1 276.07 372.20 134.72 o 44 2 1 916.09 1296.57 199.13 o -43 3 1 1502.38 1765.84 164.96 o -41 3 1 362.12 444.48 93.96 o -39 3 1 478.31 487.08 89.33 o -37 3 1 40.99 88.26 46.72 o -35 3 1 72.16 19.75 37.65 o -33 3 1 22.98 30.89 36.98 o -31 3 1 809.16 789.40 86.57 o -29 3 1 1802.20 1740.38 124.64 o -27 3 1 1279.17 1068.26 101.50 o -25 3 1 2283.13 2358.70 83.98 o -23 3 1 139.02 114.86 30.51 o -21 3 1 452.88 468.65 59.42 o -19 3 1 672.93 621.35 47.42 o -17 3 1 593.85 702.23 46.86 o -15 3 1 30.61 30.05 21.67 o -13 3 1 2129.23 2223.29 76.93 o -11 3 1 9922.75 11826.74 210.24 o -9 3 1 42.19 43.29 19.55 o -7 3 1 574.49 613.47 46.40 o -5 3 1 389.88 344.65 28.53 o -3 3 1 26.88 26.06 17.25 o -1 3 1 516.45 527.31 30.44 o 1 3 1 379.13 386.13 21.89 o 3 3 1 1063.94 1045.76 61.01 o 5 3 1 4482.75 4360.40 357.57 o 7 3 1 29242.62 35292.32 740.44 o 9 3 1 18.61 23.39 19.79 o 11 3 1 4434.86 4658.10 109.99 o 13 3 1 52.76 43.76 19.72 o 15 3 1 346.60 368.88 33.29 o 17 3 1 3857.52 4023.01 153.92 o 19 3 1 125.79 109.30 19.55 o 21 3 1 2177.72 2073.02 94.72 o 23 3 1 562.58 484.55 64.84 o 25 3 1 38117.15 46169.76 1530.12 o 27 3 1 372.20 336.43 70.80 o 29 3 1 1387.23 1469.75 107.67 o 31 3 1 0.01 31.90 33.95 o 33 3 1 3.74 20.80 34.02 o 35 3 1 272.71 217.97 106.70 o 37 3 1 10.93 99.81 71.29 o 39 3 1 468.99 515.07 267.48 o 41 3 1 5.54 49.17 44.44 o -40 4 1 117.07 132.62 71.54 o -38 4 1 277.13 218.68 72.62 o -36 4 1 5.36 35.60 40.80 o -34 4 1 449.24 536.43 87.51 o -32 4 1 214.10 123.05 103.99 o -30 4 1 465.77 503.31 80.78 o -28 4 1 128.14 80.45 54.32 o -26 4 1 2816.57 3068.63 203.15 o -24 4 1 604.02 588.04 78.68 o -22 4 1 86.79 36.37 26.05 o -20 4 1 10.23 24.04 29.55 o -18 4 1 123.00 113.07 43.44 o -16 4 1 405.38 382.84 41.01 o -14 4 1 24.76 67.41 28.91 o -12 4 1 3315.08 3390.69 153.80 o -10 4 1 87.69 60.49 23.87 o -8 4 1 885.61 985.53 53.84 o -6 4 1 85.54 72.74 21.99 o -4 4 1 2013.31 1942.39 180.69 o -2 4 1 620.53 606.00 29.95 o 0 4 1 445.68 451.35 26.65 o 2 4 1 126.58 103.10 40.07 o 4 4 1 4344.09 4913.71 130.40 o 6 4 1 27.48 14.77 19.78 o 8 4 1 228.07 189.35 49.96 o 10 4 1 1166.00 1281.82 59.54 o 12 4 1 76.67 70.97 23.89 o 14 4 1 0.00 -7.68 26.23 o 16 4 1 63.25 93.45 28.77 o 18 4 1 13.24 24.23 19.16 o 20 4 1 345.59 358.86 65.03 o 22 4 1 1.43 81.80 41.91 o 24 4 1 594.62 707.43 116.04 o 26 4 1 131.56 87.22 73.02 o 28 4 1 246.79 192.59 62.92 o 30 4 1 66.90 85.57 47.44 o 32 4 1 119.21 95.77 49.12 o 34 4 1 0.74 7.02 40.81 o 36 4 1 5.68 -11.05 39.62 o 38 4 1 3.16 47.60 57.04 o -35 5 1 115.66 75.48 51.62 o -33 5 1 326.18 270.43 75.67 o -31 5 1 260.55 173.68 68.15 o -29 5 1 563.63 433.77 99.81 o -27 5 1 145.54 162.32 65.21 o -25 5 1 4.28 29.95 39.02 o -23 5 1 463.52 403.19 57.24 o -21 5 1 2173.71 2200.43 108.32 o -19 5 1 30.54 27.35 24.52 o -17 5 1 0.07 5.00 21.82 o -15 5 1 1399.26 1219.34 94.74 o -13 5 1 258.07 221.49 34.85 o -11 5 1 1506.74 1552.79 107.03 o -9 5 1 89.95 31.31 21.81 o -7 5 1 2900.86 3206.87 96.23 o -5 5 1 721.91 745.28 58.73 o -3 5 1 703.91 685.14 56.06 o -1 5 1 1534.05 1387.60 84.88 o 1 5 1 3634.79 4030.12 215.14 o 3 5 1 10.48 -0.51 17.10 o 5 5 1 0.07 25.47 26.17 o 7 5 1 1063.08 1265.68 104.44 o 9 5 1 2.03 27.09 30.35 o 11 5 1 2789.56 3027.92 222.51 o 13 5 1 58.60 25.72 20.51 o 15 5 1 1477.20 1612.69 111.71 o 17 5 1 558.00 588.60 53.81 o 19 5 1 988.96 1136.64 83.47 o 21 5 1 1122.21 947.64 91.53 o 23 5 1 242.23 133.53 48.55 o 25 5 1 2.87 3.87 36.15 o 27 5 1 42.43 50.72 40.80 o 29 5 1 158.49 282.16 78.77 o 31 5 1 153.46 105.69 48.74 o 33 5 1 190.37 180.70 79.78 o 35 5 1 335.58 185.77 75.81 o -30 6 1 261.66 332.27 92.04 o -28 6 1 570.98 640.19 99.44 o -26 6 1 186.70 92.66 49.11 o -24 6 1 16.99 58.64 61.46 o -22 6 1 203.27 121.78 56.71 o -20 6 1 381.27 305.24 48.54 o -18 6 1 0.01 32.79 31.13 o -16 6 1 446.33 347.50 51.35 o -14 6 1 787.72 783.50 66.35 o -12 6 1 370.47 323.64 66.47 o -10 6 1 214.66 159.20 39.36 o -8 6 1 16.43 32.11 28.34 o -6 6 1 506.81 462.86 49.58 o -4 6 1 2482.09 2493.04 128.39 o -2 6 1 3969.04 4257.75 160.45 o 0 6 1 5026.91 5490.89 182.16 o 2 6 1 2127.31 1947.78 112.29 o 4 6 1 361.18 331.29 79.41 o 6 6 1 1.17 11.40 20.81 o 8 6 1 1699.56 1881.67 84.93 o 10 6 1 554.66 554.93 56.33 o 12 6 1 549.43 564.55 54.81 o 14 6 1 3024.24 3243.06 119.43 o 16 6 1 507.52 437.79 56.43 o 18 6 1 537.13 499.59 83.86 o 20 6 1 60.76 54.31 43.02 o 22 6 1 36.12 17.18 38.63 o 24 6 1 5.54 101.11 51.71 o 26 6 1 3.89 54.65 51.59 o 28 6 1 3.90 7.50 43.59 o -21 7 1 303.22 354.35 86.33 o -19 7 1 34.17 -25.62 41.99 o -17 7 1 569.57 388.92 128.33 o -15 7 1 9.66 11.59 35.32 o -13 7 1 66.38 73.49 41.35 o -11 7 1 507.51 610.62 94.03 o -9 7 1 1148.57 1377.21 166.19 o -7 7 1 8.89 0.03 33.64 o -5 7 1 25.07 81.22 45.83 o -3 7 1 15.14 24.69 37.54 o -1 7 1 320.11 247.68 68.11 o 1 7 1 399.59 353.98 70.80 o 3 7 1 442.85 439.20 80.77 o 5 7 1 138.21 157.31 73.51 o 7 7 1 0.50 13.53 34.75 o 9 7 1 26.91 26.00 39.05 o 11 7 1 22.94 -5.11 50.15 o 13 7 1 957.75 986.75 112.54 o 15 7 1 111.10 196.18 80.64 o 17 7 1 331.49 222.24 108.17 o 19 7 1 65.99 178.26 75.67 o 21 7 1 188.54 145.68 100.80 o -46 0 2 254.92 254.69 121.94 o -44 0 2 4.74 -17.21 59.49 o -42 0 2 7.96 23.60 50.64 o -40 0 2 90.60 65.82 27.29 o -38 0 2 796.42 984.35 145.05 o -36 0 2 3547.19 3133.62 223.96 o -34 0 2 234.00 264.81 48.68 o -32 0 2 484.99 357.45 87.03 o -30 0 2 620.33 657.30 119.23 o -28 0 2 1771.03 1719.83 218.06 o -26 0 2 165.58 136.90 23.19 o -24 0 2 6134.10 6051.01 226.42 o -22 0 2 1413.87 1370.35 106.18 o -20 0 2 43.23 41.93 18.33 o -18 0 2 4665.56 5277.31 415.47 o -16 0 2 11746.14 12264.18 521.92 o -14 0 2 2673.63 2372.34 216.59 o -12 0 2 1307.67 1287.93 113.33 o -10 0 2 4234.91 4141.80 270.18 o -8 0 2 206.58 249.99 62.69 o -6 0 2 37.92 32.52 14.55 o -4 0 2 19402.25 18614.41 1103.59 o 2 0 2 4846.32 4476.35 223.57 o 4 0 2 1699.92 1469.72 54.49 o 6 0 2 1636.53 1248.54 48.41 o 8 0 2 2122.96 1305.46 430.47 o 10 0 2 1399.18 1083.30 98.34 o 12 0 2 14202.75 11561.21 1748.67 o 16 0 2 5709.06 5713.70 305.09 o 18 0 2 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