#------------------------------------------------------------------------------ #$Date: 2022-10-04 19:05:51 +0300 (Tue, 04 Oct 2022) $ #$Revision: 278329 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/3/50/01/3500128.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_3500128 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 9.5544 _cell_length_b 9.5544 _cell_length_c 16.9655 _exptl_crystal_F_000 672.00 _reflns_d_resolution_high 0.7884 _cod_data_source_file jw24452.fcf _cod_data_source_block jw24452 _shelx_title ' jw24452_a.res in R-3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 231.78 _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 2270.98 2233.55 38.18 o 0 3 0 834.04 900.07 8.67 o -2 4 0 152.36 129.55 1.18 o -4 5 0 2669.86 2270.43 75.86 o -1 5 0 2835.22 2935.03 42.79 o -3 6 0 26.26 22.07 0.39 o 0 6 0 11117.53 10995.69 501.62 o -5 7 0 14516.38 15083.98 663.90 o -2 7 0 361.11 342.99 5.46 o -7 8 0 3479.46 3645.56 42.35 o -4 8 0 317.59 340.14 3.31 o -1 8 0 3916.81 4118.39 55.58 o -6 9 0 30.77 38.45 0.68 o -3 9 0 74.21 71.08 1.09 o 0 9 0 101.50 104.62 1.48 o -8 10 0 67.06 70.52 1.18 o -5 10 0 1293.24 1316.69 12.20 o -2 10 0 133.43 126.45 1.88 o -7 11 0 162.66 165.99 2.23 o -4 11 0 781.02 768.62 9.39 o -6 12 0 2390.69 2374.90 69.18 o -1 1 1 1488.72 1526.38 47.05 o -3 2 1 2287.11 2078.74 60.51 o 0 2 1 587.75 577.43 4.82 o -5 3 1 39.52 30.88 0.43 o -2 3 1 369.16 410.25 6.25 o 1 3 1 5909.66 5798.69 173.55 o -7 4 1 359.72 409.35 4.36 o -4 4 1 252.21 302.34 3.21 o -1 4 1 5127.27 4928.14 60.81 o 2 4 1 646.79 694.63 7.25 o -9 5 1 219.88 199.40 2.20 o -6 5 1 2676.46 2785.27 46.16 o -3 5 1 859.20 832.85 8.51 o 0 5 1 246.37 222.77 2.06 o 3 5 1 3.94 7.94 0.39 o -11 6 1 14.18 15.97 0.67 o -8 6 1 1180.79 1193.56 12.33 o -5 6 1 1.93 1.99 2.29 o -2 6 1 781.25 775.83 8.63 o 1 6 1 159.37 157.42 1.64 o 4 6 1 2.55 3.74 0.32 o -10 7 1 78.98 77.70 1.03 o -7 7 1 625.15 588.12 7.20 o -4 7 1 2.44 3.83 0.55 o -1 7 1 38.72 41.41 0.78 o 2 7 1 151.60 146.60 1.60 o -9 8 1 231.47 232.53 2.85 o -6 8 1 123.93 137.85 1.50 o -3 8 1 33.29 38.79 0.71 o 0 8 1 1665.53 1654.70 18.21 o 3 8 1 50.14 49.29 1.09 o -11 9 1 118.89 112.81 2.43 o -8 9 1 0.06 0.70 0.38 o -5 9 1 245.08 256.57 2.50 o -2 9 1 329.13 313.66 3.71 o 1 9 1 185.99 190.28 2.42 o -10 10 1 446.56 416.65 8.47 o -7 10 1 489.44 492.14 5.00 o -4 10 1 464.83 461.94 5.36 o -1 10 1 0.07 0.33 0.47 o -9 11 1 5.50 6.77 1.36 o -6 11 1 20.00 20.77 0.65 o -3 11 1 70.59 65.32 1.27 o 0 1 2 19411.15 20869.51 1536.55 o -2 2 2 53722.54 61000.52 2275.81 o 1 2 2 5.65 7.36 0.22 o -4 3 2 4822.97 4395.42 77.36 o -1 3 2 12996.88 12951.91 328.76 o 2 3 2 15014.85 16797.37 342.82 o -6 4 2 142.73 128.98 1.47 o -3 4 2 2885.34 2633.19 46.85 o 0 4 2 1364.21 1193.90 10.92 o 3 4 2 156.12 153.94 1.61 o -8 5 2 304.20 307.91 3.59 o -5 5 2 9328.83 8374.16 492.94 o -2 5 2 5020.25 4489.83 73.87 o 1 5 2 9178.48 8271.29 450.08 o 4 5 2 236.79 259.81 2.78 o -10 6 2 24.95 32.87 1.52 o -7 6 2 3407.06 3429.90 49.43 o -4 6 2 1523.70 1600.06 14.65 o -1 6 2 3147.25 3159.38 45.31 o 2 6 2 735.89 724.86 7.19 o 5 6 2 500.67 496.85 5.04 o -12 7 2 3651.28 4420.84 128.29 o -9 7 2 164.37 153.91 1.98 o -6 7 2 7519.76 6346.36 216.32 o -3 7 2 4709.73 5291.99 152.22 o 0 7 2 7573.64 8487.80 243.13 o 3 7 2 1114.24 1105.75 10.82 o -11 8 2 377.68 377.12 6.73 o -8 8 2 842.30 825.35 9.24 o -5 8 2 2771.34 2844.66 24.77 o -2 8 2 487.24 481.72 9.28 o 1 8 2 1252.83 1221.28 13.54 o -10 9 2 3246.29 3383.62 39.83 o -7 9 2 225.91 235.75 2.55 o -4 9 2 627.03 608.83 5.76 o -1 9 2 341.24 341.19 4.04 o 2 9 2 1096.03 1079.20 50.47 o -9 10 2 0.33 1.56 0.42 o -6 10 2 1.10 3.52 0.41 o -3 10 2 1678.16 1708.40 17.59 o 0 10 2 376.11 370.29 4.71 o -8 11 2 732.18 711.56 15.27 o -5 11 2 1362.33 1312.16 14.03 o -2 11 2 216.64 212.41 5.32 o 0 0 3 6858.92 7433.63 443.00 o 1 1 3 13994.85 16219.19 1224.43 o -1 2 3 3620.75 3528.46 87.03 o 2 2 3 5358.94 4900.43 51.24 o -3 3 3 797.52 759.99 7.34 o 0 3 3 801.37 803.64 7.03 o 3 3 3 4786.97 4388.45 54.33 o -5 4 3 45.24 51.45 0.64 o -2 4 3 604.85 636.29 7.97 o 1 4 3 298.00 323.02 3.46 o 4 4 3 591.67 578.11 5.78 o -7 5 3 59.45 48.84 0.87 o -4 5 3 2746.75 3073.80 88.22 o -1 5 3 425.23 413.13 3.87 o 2 5 3 121.27 128.01 1.46 o 5 5 3 89.01 92.10 1.58 o -9 6 3 38.35 39.56 0.74 o -6 6 3 50.19 58.62 0.69 o -3 6 3 157.98 184.73 2.57 o 0 6 3 4564.72 4219.08 83.64 o 3 6 3 537.07 528.87 5.63 o 6 6 3 92.54 77.65 4.19 o -11 7 3 744.77 742.89 9.94 o -8 7 3 861.69 889.91 9.26 o -5 7 3 1058.75 1093.50 9.64 o -2 7 3 40.11 37.72 0.56 o 1 7 3 58.43 58.77 1.00 o 4 7 3 126.46 141.43 2.53 o -10 8 3 6.83 8.34 0.86 o -7 8 3 1090.95 1057.56 10.37 o -4 8 3 1890.69 1864.57 16.30 o -1 8 3 58.93 63.67 1.01 o 2 8 3 1167.20 1120.37 33.28 o -9 9 3 292.48 283.77 3.79 o -6 9 3 3.41 4.35 0.35 o -3 9 3 211.41 211.31 2.60 o 0 9 3 131.10 130.54 1.78 o -8 10 3 839.65 825.07 14.09 o -5 10 3 1251.57 1234.00 12.10 o -2 10 3 239.93 236.37 4.46 o -7 11 3 25.50 21.18 1.12 o -4 11 3 10.61 10.39 0.68 o -1 1 4 609.30 658.71 6.85 o -3 2 4 27449.78 26476.01 624.83 o 0 2 4 20266.75 22287.94 806.15 o -5 3 4 5869.11 5228.79 109.95 o -2 3 4 1242.00 1416.16 31.91 o 1 3 4 6990.84 6889.05 203.66 o -7 4 4 1004.44 1038.64 9.60 o -4 4 4 7392.51 6781.79 148.53 o -1 4 4 12939.03 14399.74 470.12 o 2 4 4 415.35 410.25 4.68 o -9 5 4 700.86 652.81 6.93 o -6 5 4 1515.77 1584.31 17.32 o -3 5 4 523.87 544.08 5.33 o 0 5 4 4253.94 4495.57 91.61 o 3 5 4 9.43 14.13 0.58 o -11 6 4 122.31 128.83 2.10 o -8 6 4 329.81 328.80 5.61 o -5 6 4 458.06 442.12 4.18 o -2 6 4 435.78 415.38 3.92 o 1 6 4 343.20 341.01 3.72 o 4 6 4 268.53 273.95 2.91 o -10 7 4 2044.46 2080.74 24.70 o -7 7 4 932.33 897.77 9.33 o -4 7 4 2306.88 2350.33 21.47 o -1 7 4 1667.39 1653.14 18.14 o 2 7 4 4403.73 4698.72 45.02 o -9 8 4 2058.54 1977.99 89.25 o -6 8 4 210.76 197.31 2.14 o -3 8 4 7644.99 8349.64 193.29 o 0 8 4 159.01 155.18 2.00 o 3 8 4 2607.39 2615.58 49.13 o -11 9 4 1076.57 1081.56 16.03 o -8 9 4 520.55 529.91 9.11 o -5 9 4 3131.97 3180.76 29.04 o -2 9 4 173.67 178.24 2.26 o 1 9 4 121.17 115.85 1.78 o -10 10 4 957.79 1002.83 46.60 o -7 10 4 71.38 71.95 1.39 o -4 10 4 842.38 792.78 7.85 o -1 10 4 59.17 61.17 1.06 o -9 11 4 17.35 16.45 2.49 o -6 11 4 173.63 175.73 2.31 o -3 11 4 16.08 19.32 0.82 o 0 1 5 660.42 622.61 5.99 o -2 2 5 4201.21 3738.60 169.17 o 1 2 5 3715.17 3337.26 133.48 o -4 3 5 33052.19 37822.29 1298.80 o -1 3 5 110.55 94.60 0.64 o 2 3 5 1807.91 2054.23 24.18 o -6 4 5 259.04 260.61 2.63 o -3 4 5 613.90 647.92 5.68 o 0 4 5 2543.04 2500.54 41.37 o 3 4 5 122.06 125.18 1.35 o -8 5 5 482.39 551.25 5.88 o -5 5 5 52.54 49.67 0.71 o -2 5 5 44.87 45.85 0.85 o 1 5 5 956.59 929.25 9.07 o 4 5 5 17.26 16.11 0.51 o -10 6 5 18.55 19.04 0.68 o -7 6 5 11.66 10.22 0.40 o -4 6 5 324.64 322.66 2.95 o -1 6 5 25.36 21.34 0.47 o 2 6 5 946.31 936.46 9.18 o 5 6 5 811.41 786.76 11.71 o -9 7 5 1046.03 1027.08 11.46 o -6 7 5 470.00 464.23 4.67 o -3 7 5 2570.79 2676.40 27.27 o 0 7 5 846.48 814.74 9.07 o 3 7 5 1616.61 1638.06 16.89 o -11 8 5 595.27 600.18 9.12 o -8 8 5 53.33 54.67 1.48 o -5 8 5 2989.26 2973.35 25.88 o -2 8 5 4289.48 4389.00 122.54 o 1 8 5 746.66 739.80 8.32 o -10 9 5 2346.89 2455.13 37.76 o -7 9 5 9.74 8.99 0.47 o -4 9 5 1182.16 1129.97 11.05 o -1 9 5 236.25 239.31 2.93 o 2 9 5 1098.66 1268.69 28.60 o -9 10 5 1654.17 1722.57 22.39 o -6 10 5 15.35 15.74 0.61 o -3 10 5 948.09 961.07 11.10 o 0 10 5 145.14 139.97 3.01 o -8 11 5 18.62 16.65 1.99 o -5 11 5 55.13 61.00 1.30 o -2 11 5 1.13 1.22 1.30 o 0 0 6 2129.11 2062.39 59.11 o 1 1 6 443.71 404.25 4.09 o -1 2 6 5034.17 4697.97 130.39 o 2 2 6 18552.18 21542.79 777.64 o -3 3 6 1181.98 1353.18 13.78 o 0 3 6 8393.32 8053.57 273.24 o 3 3 6 1431.45 1511.24 13.85 o -5 4 6 6727.11 7483.37 214.32 o -2 4 6 1465.72 1583.78 15.21 o 1 4 6 606.52 657.66 5.82 o 4 4 6 242.42 246.28 4.11 o -7 5 6 5.41 9.06 0.58 o -4 5 6 14.36 13.62 0.37 o -1 5 6 164.91 142.00 1.36 o 2 5 6 1729.08 1721.88 16.66 o 5 5 6 158.35 156.65 2.13 o -9 6 6 632.92 658.35 7.48 o -6 6 6 1021.98 998.33 9.24 o -3 6 6 18.06 14.31 0.48 o 0 6 6 1138.12 1148.44 11.84 o 3 6 6 511.22 525.18 5.64 o -11 7 6 0.39 0.69 0.51 o -8 7 6 998.28 984.59 10.23 o -5 7 6 109.43 91.36 1.02 o -2 7 6 2506.74 2559.29 27.93 o 1 7 6 17.49 15.48 0.54 o 4 7 6 1433.90 1401.48 28.67 o -10 8 6 751.44 739.82 9.02 o -7 8 6 1.07 0.94 0.26 o -4 8 6 3252.89 3298.61 30.06 o -1 8 6 389.16 384.30 4.47 o 2 8 6 412.41 413.65 5.23 o -9 9 6 739.51 754.14 10.04 o -6 9 6 67.58 63.98 0.88 o -3 9 6 1854.05 1821.49 20.05 o 0 9 6 627.16 629.43 7.15 o -8 10 6 315.83 306.99 3.97 o -5 10 6 939.87 941.49 14.67 o -2 10 6 22.37 24.54 0.68 o -7 11 6 118.18 127.92 8.02 o -4 11 6 312.56 301.18 4.87 o -1 1 7 5175.85 4746.51 145.64 o -3 2 7 5591.77 4848.89 126.10 o 0 2 7 3448.28 3142.98 82.84 o -5 3 7 4045.72 4276.90 122.61 o -2 3 7 8884.25 8493.29 208.44 o 1 3 7 16039.15 17374.25 616.35 o -7 4 7 346.64 364.03 4.25 o -4 4 7 2009.58 2305.08 25.07 o -1 4 7 785.36 727.81 7.07 o 2 4 7 763.71 716.30 6.35 o -9 5 7 1734.32 1804.12 19.87 o -6 5 7 2795.17 2377.89 37.38 o -3 5 7 758.62 780.68 6.31 o 0 5 7 1539.68 1545.85 12.39 o 3 5 7 1659.44 1775.63 18.26 o -11 6 7 57.24 56.52 1.50 o -8 6 7 12.32 13.20 0.79 o -5 6 7 275.70 300.96 3.08 o -2 6 7 6021.05 6754.22 136.81 o 1 6 7 405.71 391.40 4.24 o 4 6 7 1112.61 1104.32 12.28 o -10 7 7 1406.49 1404.02 15.55 o -7 7 7 661.62 638.96 7.18 o -4 7 7 1908.25 1825.95 16.71 o -1 7 7 22.23 26.51 0.69 o 2 7 7 344.58 362.74 3.98 o -9 8 7 2545.17 2641.35 46.31 o -6 8 7 111.38 112.35 1.34 o -3 8 7 6169.74 5262.58 150.52 o 0 8 7 561.59 562.86 6.41 o 3 8 7 2069.97 1935.77 40.55 o -8 9 7 1020.32 1035.59 24.28 o -5 9 7 644.60 634.59 7.17 o -2 9 7 193.13 182.53 2.32 o 1 9 7 335.84 339.63 5.61 o -7 10 7 2517.45 2549.73 32.97 o -4 10 7 1263.51 1269.47 15.22 o -1 10 7 916.81 893.82 15.15 o -6 11 7 22.92 22.35 1.72 o -3 11 7 70.26 67.19 3.89 o 0 1 8 961.47 1107.03 10.62 o -2 2 8 2342.62 2650.83 43.99 o 1 2 8 618.66 640.94 7.62 o -4 3 8 1270.18 1322.79 12.10 o -1 3 8 991.58 1134.40 10.93 o 2 3 8 5856.20 4892.65 154.51 o -6 4 8 9.36 12.14 0.33 o -3 4 8 48.62 51.15 0.69 o 0 4 8 990.49 963.12 9.32 o 3 4 8 6.97 5.50 0.40 o -8 5 8 666.55 670.20 7.59 o -5 5 8 145.21 159.17 1.95 o -2 5 8 3819.01 4205.12 120.72 o 1 5 8 533.80 510.78 5.10 o 4 5 8 1607.80 1661.51 37.13 o -10 6 8 17.64 16.52 0.64 o -7 6 8 209.17 216.39 2.83 o -4 6 8 0.66 3.26 0.41 o -1 6 8 1154.22 1137.71 11.75 o 2 6 8 500.46 480.54 5.15 o 5 6 8 74.63 79.33 2.39 o -9 7 8 118.95 128.30 1.77 o -6 7 8 319.96 312.94 3.24 o -3 7 8 849.87 783.64 8.76 o 0 7 8 364.35 371.45 4.04 o 3 7 8 0.22 1.74 0.48 o -8 8 8 1.03 1.44 0.40 o -5 8 8 32.30 28.65 0.81 o -2 8 8 23.28 21.54 0.71 o 1 8 8 443.47 461.39 5.31 o -10 9 8 484.12 470.58 8.53 o -7 9 8 247.74 241.92 2.94 o -4 9 8 61.49 66.60 1.18 o -1 9 8 148.31 138.74 1.87 o -9 10 8 20.56 26.86 3.19 o -6 10 8 1019.34 988.83 11.88 o -3 10 8 242.01 246.30 3.79 o -5 11 8 24.59 18.64 2.29 o 0 0 9 4856.92 4847.40 71.37 o 1 1 9 1671.13 1658.31 21.39 o -1 2 9 161.20 131.14 1.24 o 2 2 9 2135.52 2055.54 24.17 o -3 3 9 732.73 770.16 7.10 o 0 3 9 6219.89 5341.83 107.26 o 3 3 9 7087.57 6264.12 126.10 o -5 4 9 142.38 153.32 1.66 o -2 4 9 19985.77 21872.45 458.65 o 1 4 9 89.15 95.74 1.11 o 4 4 9 3744.73 4031.02 43.90 o -7 5 9 1214.36 1265.08 15.08 o -4 5 9 4412.05 4637.07 66.45 o -1 5 9 2903.34 3048.48 35.78 o 2 5 9 389.39 363.02 3.95 o 5 5 9 1651.29 1642.90 18.11 o -9 6 9 1777.12 1800.67 19.80 o -6 6 9 1309.63 1203.60 14.36 o -3 6 9 4765.83 4894.81 57.35 o 0 6 9 16.03 16.62 0.46 o 3 6 9 1765.26 1790.40 21.26 o -8 7 9 1358.34 1445.03 15.98 o -5 7 9 1407.69 1454.96 16.05 o -2 7 9 112.61 100.59 1.40 o 1 7 9 2.05 3.14 0.37 o -10 8 9 96.29 97.65 2.08 o -7 8 9 682.33 725.83 15.82 o -4 8 9 1403.01 1408.94 16.79 o -1 8 9 989.24 984.39 11.90 o 2 8 9 214.09 219.45 5.20 o -9 9 9 339.01 332.79 7.33 o -6 9 9 892.71 839.86 9.37 o -3 9 9 205.65 204.32 2.74 o 0 9 9 1346.78 1366.34 20.04 o -8 10 9 1385.53 1325.43 27.49 o -5 10 9 1314.94 1306.98 19.10 o -2 10 9 2704.75 2785.74 66.04 o -1 1 10 858.54 889.67 9.11 o -3 2 10 63.25 66.36 0.72 o 0 2 10 491.33 487.48 5.05 o -5 3 10 692.41 700.65 7.77 o -2 3 10 916.90 956.24 8.75 o 1 3 10 42.78 40.84 0.53 o -7 4 10 1978.53 1955.39 23.19 o -4 4 10 66.39 70.57 0.75 o -1 4 10 1006.44 1066.49 10.93 o 2 4 10 131.89 129.41 1.66 o -9 5 10 82.02 83.83 1.55 o -6 5 10 0.33 0.53 0.23 o -3 5 10 485.82 458.88 3.76 o 0 5 10 1688.82 1696.10 18.57 o 3 5 10 109.58 117.73 1.75 o -8 6 10 168.57 154.63 2.02 o -5 6 10 63.71 63.07 1.06 o -2 6 10 1.84 1.69 0.26 o 1 6 10 327.55 292.05 3.46 o 4 6 10 116.98 110.11 1.97 o -10 7 10 14.71 11.93 1.09 o -7 7 10 16.96 18.34 0.79 o -4 7 10 4.14 4.61 0.39 o -1 7 10 80.79 89.32 1.37 o 2 7 10 337.29 324.98 4.55 o -9 8 10 4.37 4.72 0.66 o -6 8 10 28.82 29.56 0.94 o -3 8 10 401.08 390.66 4.89 o 0 8 10 44.34 47.11 0.96 o -8 9 10 26.64 27.36 0.98 o -5 9 10 216.28 200.27 2.96 o -2 9 10 18.55 21.01 0.85 o -4 10 10 116.57 111.89 3.12 o 0 1 11 1095.55 1026.58 12.13 o -2 2 11 829.35 777.42 8.00 o 1 2 11 770.70 829.28 9.03 o -4 3 11 834.87 834.00 8.59 o -1 3 11 9454.62 8394.10 228.08 o 2 3 11 304.37 288.41 3.09 o -6 4 11 525.42 565.94 6.39 o -3 4 11 5724.94 6068.33 127.95 o 0 4 11 3691.99 3807.83 63.10 o 3 4 11 2004.32 2101.39 23.02 o -8 5 11 8205.62 8223.44 109.55 o -5 5 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