#------------------------------------------------------------------------------ #$Date: 2022-01-15 04:37:19 +0200 (Sat, 15 Jan 2022) $ #$Revision: 272053 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/40/2244013.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_2244013 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 25.5231 _cell_length_b 25.5231 _cell_length_c 12.6225 _exptl_crystal_F_000 2592.00 _reflns_d_resolution_high 0.8032 _cod_data_source_file vm22583sup4.hkl _cod_data_source_block 3 _shelx_title ' ivd012_a.res in R-3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 450.54 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 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 2 0 1363.89 1377.63 21.16 o 0 3 0 2772.47 2724.55 26.32 o -2 4 0 2765.72 3046.30 37.37 o -4 5 0 50.40 212.39 11.94 o -1 5 0 4665.48 3415.45 45.13 o -3 6 0 4229.79 4606.51 56.18 o 0 6 0 69137.04 67889.41 259.16 o -5 7 0 11120.55 10587.66 77.92 o -2 7 0 16538.85 16253.21 116.83 o -7 8 0 28517.49 28431.66 130.55 o -4 8 0 5146.92 5609.18 85.90 o -1 8 0 8440.54 8678.90 90.85 o -6 9 0 6084.84 6007.39 64.30 o -3 9 0 9646.15 9134.06 100.50 o 0 9 0 7400.13 7224.61 88.78 o -8 10 0 9733.31 9604.31 99.09 o -5 10 0 2326.34 2069.25 49.22 o -2 10 0 36641.64 37487.94 213.82 o -10 11 0 9562.09 9479.01 123.75 o -7 11 0 16025.74 16122.50 173.37 o -4 11 0 8.62 20.12 8.93 o -1 11 0 39079.52 41253.12 294.68 o -9 12 0 7038.36 7729.93 112.86 o -6 12 0 8288.46 7780.68 125.25 o -3 12 0 19657.04 20366.30 206.01 o 0 12 0 7482.91 7976.68 134.65 o -11 13 0 20727.64 20828.08 256.05 o -8 13 0 1849.09 1963.67 59.79 o -5 13 0 12777.86 14291.07 175.36 o -2 13 0 3813.17 4841.33 107.63 o -13 14 0 1301.77 1217.54 67.46 o -10 14 0 82.10 102.71 16.93 o -7 14 0 11151.76 10404.18 203.71 o -4 14 0 4942.91 4296.16 119.23 o -1 14 0 779.77 894.70 58.38 o -12 15 0 8693.11 8400.17 177.10 o -9 15 0 1096.24 852.34 43.23 o -6 15 0 551.74 565.98 46.41 o -3 15 0 20712.91 20763.74 274.48 o 0 15 0 1043.47 1168.36 70.37 o -14 16 0 2342.55 2325.42 100.20 o -11 16 0 12803.35 12238.02 217.91 o -8 16 0 334.30 383.14 39.67 o -5 16 0 118.14 133.64 24.55 o -2 16 0 2337.71 2162.03 111.21 o -16 17 0 28.60 70.53 10.90 o -13 17 0 2369.60 2332.88 41.81 o -10 17 0 2264.54 2404.25 99.13 o -7 17 0 6886.54 6884.22 171.25 o -4 17 0 5308.15 5821.30 85.98 o -1 17 0 2350.57 2225.54 31.50 o -15 18 0 1299.03 1291.91 26.34 o -12 18 0 4376.95 4050.07 39.35 o -9 18 0 28980.63 27592.22 295.20 o -6 18 0 11.02 17.20 5.66 o -3 18 0 1333.70 1283.10 35.08 o 0 18 0 100.43 53.84 32.73 o -17 19 0 5938.39 5802.15 56.35 o -14 19 0 6502.36 6481.18 59.54 o -11 19 0 3833.03 3630.65 41.72 o -8 19 0 5374.73 4957.21 41.24 o -5 19 0 239.37 155.88 9.56 o -2 19 0 367.64 340.04 12.43 o -19 20 0 2346.40 2398.14 38.37 o -16 20 0 4314.01 4005.12 46.77 o -13 20 0 11050.53 11009.89 67.14 o -10 20 0 98.12 145.12 8.23 o -7 20 0 2127.85 2306.31 33.17 o -4 20 0 2491.62 2386.88 34.06 o -1 20 0 3459.54 3569.02 46.57 o -18 21 0 112.24 77.82 8.71 o -15 21 0 4201.77 4207.92 60.41 o -12 21 0 2181.88 2146.45 29.99 o -9 21 0 1304.42 1082.22 20.84 o -6 21 0 2133.99 2180.77 38.21 o -3 21 0 4519.42 4435.32 65.63 o 0 21 0 280.39 307.47 14.49 o -20 22 0 199.19 188.93 12.01 o -17 22 0 1116.17 1020.81 25.13 o -14 22 0 740.61 661.33 19.47 o -11 22 0 1459.34 1307.68 35.51 o -8 22 0 3810.89 3647.94 42.81 o -5 22 0 610.12 522.85 17.48 o -2 22 0 6993.89 7325.74 91.36 o -22 23 0 13204.32 14473.58 88.99 o -19 23 0 4093.08 4234.33 50.01 o -16 23 0 2181.79 2069.38 34.91 o -13 23 0 2988.24 2874.23 36.48 o -10 23 0 2919.91 2689.40 44.25 o -7 23 0 1984.88 1892.72 40.15 o -4 23 0 2927.87 2922.66 70.56 o -1 23 0 3181.53 3412.87 60.15 o -21 24 0 7.50 19.24 6.42 o -18 24 0 55.14 49.25 7.67 o -15 24 0 17.91 29.87 7.97 o -12 24 0 11986.42 12431.10 86.88 o -9 24 0 118.26 101.25 10.27 o -6 24 0 12.05 36.94 6.43 o -3 24 0 967.88 997.31 32.77 o 0 24 0 1.23 -1.85 7.26 o -23 25 0 8.61 30.11 8.39 o -20 25 0 4.19 1.38 6.03 o -17 25 0 513.22 467.28 18.32 o -14 25 0 5951.20 6169.68 57.77 o -11 25 0 5679.39 5749.43 76.95 o -8 25 0 573.08 530.57 16.70 o -5 25 0 123.21 195.33 15.38 o -2 25 0 2.59 6.82 9.47 o -25 26 0 401.19 371.71 16.74 o -22 26 0 3716.52 3864.81 51.79 o -19 26 0 3483.76 3386.51 74.07 o -16 26 0 111.24 106.65 10.74 o -13 26 0 217.44 247.84 11.82 o -10 26 0 102.39 118.35 10.14 o -7 26 0 94.54 88.44 7.24 o -4 26 0 4430.59 4409.81 91.51 o -1 26 0 94.10 115.66 10.54 o -24 27 0 904.35 893.63 20.03 o -21 27 0 1727.12 1752.47 37.33 o -18 27 0 132.08 153.31 11.46 o -15 27 0 2537.70 2552.98 68.62 o -12 27 0 1037.13 1013.68 25.95 o -9 27 0 204.58 196.38 11.43 o -6 27 0 614.31 656.31 45.35 o -3 27 0 1232.35 1252.73 43.54 o 0 27 0 1506.58 1515.17 38.10 o -26 28 0 1385.74 1153.96 31.44 o -23 28 0 996.92 935.98 24.68 o -20 28 0 1089.72 1066.40 30.81 o -17 28 0 1046.33 1085.37 25.14 o -14 28 0 824.12 773.00 24.37 o -11 28 0 176.37 142.43 9.62 o -8 28 0 184.46 158.34 12.05 o -5 28 0 24.24 40.92 10.68 o -2 28 0 981.19 901.20 30.23 o -22 29 0 933.65 1036.65 36.28 o -19 29 0 1402.61 1435.62 26.30 o -16 29 0 310.46 251.87 15.61 o -13 29 0 1603.33 1646.74 28.00 o -10 29 0 0.45 7.29 5.65 o -7 29 0 2178.31 2241.41 52.81 o -4 29 0 47.23 42.93 8.06 o -21 30 0 29.61 31.24 8.67 o -18 30 0 423.93 437.00 17.23 o -15 30 0 3.27 12.60 10.99 o -12 30 0 1683.97 1642.04 30.45 o -9 30 0 1082.00 1088.66 34.47 o -6 30 0 220.69 235.43 14.71 o -20 31 0 133.09 112.07 11.49 o -17 31 0 3.61 5.24 6.05 o -14 31 0 1226.08 1169.89 34.06 o -1 1 1 75326.37 71272.75 792.86 o -3 2 1 42816.58 44043.82 269.80 o 0 2 1 15652.00 15182.38 76.87 o -5 3 1 75038.84 76794.45 280.88 o -2 3 1 15753.95 14672.11 119.98 o 1 3 1 14456.42 14901.84 95.82 o -7 4 1 57762.17 57296.82 342.40 o -4 4 1 66.24 62.03 6.67 o -1 4 1 12393.28 12486.35 96.65 o 2 4 1 16671.75 17704.96 101.52 o -9 5 1 1265.66 1266.08 38.24 o -6 5 1 11250.17 11210.93 107.10 o -3 5 1 835.39 973.26 29.55 o 3 5 1 42839.77 44142.98 239.95 o -11 6 1 1624.67 1951.64 52.72 o -8 6 1 49.71 39.04 6.96 o -5 6 1 202983.64 198943.67 852.22 o -2 6 1 46475.44 46872.34 206.11 o 1 6 1 25183.70 24154.43 132.50 o 4 6 1 9067.85 9640.59 111.60 o -13 7 1 1472.15 1721.68 54.40 o -10 7 1 68542.95 71244.62 560.82 o -7 7 1 3010.56 3142.09 46.87 o -4 7 1 45048.12 46208.67 247.31 o -1 7 1 6746.94 6613.56 79.33 o 2 7 1 14538.28 14271.06 124.54 o 5 7 1 13810.40 13730.06 146.11 o -15 8 1 9878.73 10227.56 188.89 o -12 8 1 9480.33 10251.06 145.36 o -9 8 1 5827.61 6647.01 93.29 o -6 8 1 2473.80 2921.75 54.37 o -3 8 1 2617.07 2518.79 49.87 o 0 8 1 18313.57 18703.45 158.07 o 3 8 1 112.03 145.69 14.89 o 6 8 1 2626.23 2635.30 80.91 o -17 9 1 10518.36 11043.51 215.67 o -14 9 1 6558.24 6794.99 139.28 o -11 9 1 61628.96 65594.42 459.97 o -8 9 1 1839.72 2103.54 44.44 o -5 9 1 158.53 180.01 18.12 o -2 9 1 2746.23 2856.66 58.57 o 1 9 1 5501.12 5200.42 81.68 o 4 9 1 11095.08 10484.00 154.33 o 7 9 1 1062.90 1170.42 67.11 o -19 10 1 7998.79 7772.75 52.96 o -16 10 1 178.72 215.31 29.65 o -13 10 1 26657.17 27378.04 326.86 o -10 10 1 8754.66 9482.12 121.71 o -7 10 1 351.51 254.75 16.71 o -4 10 1 1696.55 1595.33 44.04 o -1 10 1 425.63 501.55 26.59 o 2 10 1 7842.21 7702.92 127.19 o 5 10 1 562.58 446.78 35.51 o 8 10 1 6756.55 6599.65 54.38 o -21 11 1 4054.34 3610.76 42.73 o -18 11 1 4381.60 4852.34 52.19 o -15 11 1 1929.31 1570.12 75.91 o -12 11 1 5113.66 5144.81 107.30 o -9 11 1 72875.37 75838.30 593.50 o -6 11 1 14265.83 14476.29 167.15 o -3 11 1 12518.68 12446.40 134.16 o 0 11 1 14402.16 14921.68 174.73 o 3 11 1 7612.34 7708.88 164.65 o 6 11 1 941.55 936.39 73.96 o 9 11 1 14912.70 14241.94 74.55 o -23 12 1 3993.31 3726.64 61.56 o -20 12 1 8009.89 7685.77 54.71 o -17 12 1 0.22 1.33 16.72 o -14 12 1 1267.81 987.41 51.59 o -11 12 1 550.53 787.99 38.33 o -8 12 1 3621.49 3481.45 65.21 o -5 12 1 3224.32 3193.38 82.40 o -2 12 1 15557.39 18414.67 198.53 o 1 12 1 2598.81 2799.72 98.72 o 4 12 1 9.58 13.61 14.96 o 7 12 1 16039.13 15732.76 114.55 o 10 12 1 3360.91 3287.46 41.52 o -25 13 1 182.14 192.81 9.78 o -22 13 1 4204.05 3953.22 52.78 o -19 13 1 1916.77 1791.12 28.79 o -16 13 1 988.11 1310.89 90.43 o -13 13 1 2606.19 2740.63 83.61 o -10 13 1 4364.98 4244.23 100.73 o -7 13 1 7006.34 8213.83 139.28 o -4 13 1 7080.49 7182.18 127.09 o -1 13 1 10832.01 11098.98 164.97 o 2 13 1 277.91 247.74 33.05 o 5 13 1 1604.94 1595.73 24.75 o 8 13 1 462.41 380.54 17.45 o 11 13 1 7563.81 7699.87 63.63 o -27 14 1 7.39 18.71 6.40 o -24 14 1 1520.36 1295.19 32.23 o -21 14 1 4062.93 3986.97 67.98 o -18 14 1 8269.91 7586.98 61.05 o -15 14 1 126.03 142.46 34.79 o -12 14 1 23919.26 24572.86 342.99 o -9 14 1 203.73 206.67 20.48 o -6 14 1 4364.40 3761.03 97.72 o -3 14 1 6770.71 6897.77 153.00 o 0 14 1 3908.87 4155.42 129.42 o 3 14 1 1571.73 1395.05 22.87 o 6 14 1 1702.16 1880.74 31.34 o 9 14 1 8006.18 8106.74 104.67 o 12 14 1 2264.31 2282.31 34.10 o -29 15 1 1540.68 1614.08 58.86 o -26 15 1 12.58 10.88 4.94 o -23 15 1 4688.77 4394.08 62.78 o -20 15 1 5846.33 5930.93 54.37 o -17 15 1 291.36 318.95 10.58 o -14 15 1 6207.88 5525.96 192.40 o -11 15 1 405.67 342.06 39.34 o -8 15 1 12143.83 13508.01 188.71 o -5 15 1 535.37 649.17 50.12 o -2 15 1 912.13 928.09 73.25 o 1 15 1 355.98 379.09 13.40 o 4 15 1 2452.28 2274.38 34.57 o 7 15 1 2951.80 2909.93 46.12 o 10 15 1 1785.88 1672.47 35.81 o 13 15 1 684.16 640.65 19.12 o -31 16 1 212.92 196.53 15.32 o -28 16 1 150.25 127.82 9.41 o -25 16 1 805.89 835.19 20.95 o -22 16 1 730.82 744.07 20.24 o -19 16 1 3682.39 3543.85 34.99 o -16 16 1 9040.76 9630.27 72.72 o -13 16 1 2604.52 2448.91 128.93 o -10 16 1 390.85 262.30 34.27 o -7 16 1 422.00 325.30 37.14 o -4 16 1 3024.43 3312.86 116.51 o -1 16 1 324.80 335.06 14.78 o 2 16 1 15077.70 14708.50 134.93 o 5 16 1 738.70 638.68 22.04 o 8 16 1 602.45 594.31 38.90 o 11 16 1 2968.10 3140.11 45.07 o 14 16 1 0.10 16.53 6.34 o -30 17 1 514.67 540.91 14.25 o -27 17 1 858.81 798.69 22.43 o -24 17 1 343.34 353.85 14.35 o -21 17 1 11527.24 11452.21 89.88 o -18 17 1 49.12 50.64 4.87 o -15 17 1 2515.57 2543.75 34.49 o -12 17 1 1328.81 1393.55 45.36 o -9 17 1 219.26 231.53 41.37 o -6 17 1 12134.08 11726.33 227.40 o -3 17 1 2728.62 2528.91 39.55 o 0 17 1 486.53 395.76 17.05 o 3 17 1 107.52 151.85 12.14 o 6 17 1 2156.20 2240.45 40.97 o 9 17 1 2150.04 2277.84 49.44 o 12 17 1 395.18 375.72 14.09 o -29 18 1 1293.52 1320.73 24.32 o -26 18 1 4.23 0.90 5.77 o -23 18 1 5451.49 5405.44 53.66 o -20 18 1 0.97 5.07 5.20 o -17 18 1 569.08 469.60 13.17 o -14 18 1 788.39 752.75 17.21 o -11 18 1 16457.52 16555.38 154.79 o -8 18 1 364.34 272.86 15.64 o -5 18 1 129.13 119.10 11.35 o -2 18 1 13860.18 13900.71 142.43 o 1 18 1 856.69 889.44 25.90 o 4 18 1 580.10 586.92 22.29 o 7 18 1 76.37 65.03 7.98 o 10 18 1 1182.77 1148.59 25.86 o 13 18 1 17.90 16.86 6.55 o -28 19 1 190.83 151.27 14.66 o -25 19 1 6832.81 7094.48 66.21 o -22 19 1 1052.80 1003.01 26.96 o -19 19 1 1950.97 1900.00 32.81 o -16 19 1 1754.38 1504.47 23.29 o -13 19 1 796.98 734.29 17.27 o -10 19 1 989.58 795.30 19.44 o -7 19 1 1595.69 1505.25 25.88 o -4 19 1 115.70 167.69 10.17 o -1 19 1 666.14 695.81 30.96 o 2 19 1 699.86 642.29 23.23 o 5 19 1 3660.99 3830.73 46.73 o 8 19 1 6320.09 6984.93 74.65 o 11 19 1 369.30 380.06 16.23 o -30 20 1 1150.81 1043.30 33.06 o -27 20 1 184.47 169.91 11.55 o -24 20 1 2514.17 2521.79 49.70 o -21 20 1 5355.24 5380.88 49.08 o -18 20 1 1243.94 1170.78 21.27 o -15 20 1 20837.03 20833.35 102.88 o -12 20 1 1165.96 1267.61 20.87 o -9 20 1 5244.92 4985.78 48.48 o -6 20 1 513.23 467.72 18.50 o -3 20 1 2452.73 2240.20 62.59 o 0 20 1 70.29 101.53 9.49 o 3 20 1 722.50 635.94 20.10 o 6 20 1 586.38 647.21 18.18 o 9 20 1 0.61 4.55 4.98 o -29 21 1 25.71 31.44 9.27 o -26 21 1 263.88 197.96 11.20 o -23 21 1 389.25 331.18 17.58 o -20 21 1 1292.64 1506.21 26.26 o -17 21 1 119.52 145.15 8.41 o -14 21 1 1.30 0.71 18.03 o -11 21 1 11858.63 11745.09 111.52 o -8 21 1 2449.29 2084.87 29.94 o -5 21 1 1021.79 992.97 24.01 o -2 21 1 2827.18 2767.42 47.27 o 1 21 1 6683.30 6543.00 66.80 o 4 21 1 2742.20 3259.33 40.76 o 7 21 1 449.89 411.33 15.31 o -28 22 1 29.68 13.91 8.47 o -25 22 1 217.99 192.99 11.27 o -22 22 1 2570.87 2384.64 34.76 o -19 22 1 0.48 7.02 6.19 o -16 22 1 3263.95 3211.54 39.39 o -13 22 1 818.77 778.03 17.34 o -10 22 1 2281.12 2137.16 30.66 o -7 22 1 9884.64 9830.32 72.79 o -4 22 1 2894.26 2711.82 45.64 o -1 22 1 605.90 587.66 19.34 o 2 22 1 79.04 90.35 8.55 o 5 22 1 2380.86 2616.62 39.33 o 8 22 1 152.01 127.39 12.50 o -30 23 1 1538.64 1549.44 37.29 o -27 23 1 1390.18 1408.74 47.17 o -24 23 1 665.60 733.51 27.29 o -21 23 1 138.52 167.47 11.35 o -18 23 1 748.42 717.01 18.99 o -15 23 1 671.94 649.76 17.88 o -12 23 1 757.60 739.69 18.74 o -9 23 1 299.74 270.43 13.05 o -6 23 1 124.68 91.63 9.81 o -3 23 1 1102.84 1109.91 35.84 o 0 23 1 1335.53 1454.79 31.79 o 3 23 1 2723.94 2958.44 47.00 o 6 23 1 1406.20 1349.56 53.62 o -29 24 1 1137.40 1038.87 33.46 o -26 24 1 66.38 72.56 13.30 o -23 24 1 2.35 0.46 6.60 o -20 24 1 4484.92 4720.43 51.31 o -17 24 1 2176.66 2242.30 35.94 o -14 24 1 32.90 43.83 6.31 o -11 24 1 588.57 579.45 16.14 o -8 24 1 441.22 394.26 14.89 o -5 24 1 12.11 17.03 6.09 o -2 24 1 24.67 20.27 8.58 o 1 24 1 2222.73 2311.92 49.04 o 4 24 1 17.89 16.91 5.04 o -28 25 1 4.65 4.64 6.25 o -25 25 1 1246.65 1262.50 45.45 o -22 25 1 357.03 356.32 15.81 o -19 25 1 771.46 809.93 21.33 o -16 25 1 313.25 274.61 12.84 o -13 25 1 2743.93 2768.61 37.30 o -10 25 1 17.65 24.36 6.73 o -7 25 1 1753.55 1555.61 32.62 o -4 25 1 1056.44 1146.71 33.97 o -1 25 1 218.14 234.29 15.46 o 2 25 1 656.35 617.10 19.87 o -27 26 1 966.34 875.00 32.25 o -24 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