#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:45:48 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181878 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/59/2105978.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_2105978 _cell_angle_alpha 90.000 _cell_angle_beta 93.581 _cell_angle_gamma 90.000 _cell_length_a 4.7809 _cell_length_b 15.7146 _cell_length_c 11.6246 _exptl_crystal_F_000 498.00 _reflns_d_resolution_high 0.7342 _cod_data_source_file gp50783sup4.hkl _cod_data_source_block 3 #BEGIN Tags that were not found in dictionaries: _shelx_title ' k12_50 in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 149.30 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' 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 -21 0 658.01 602.55 95.16 o 0 -20 0 827.28 822.27 84.16 o 1 -20 0 233.19 297.14 32.94 o 2 -20 0 158.60 217.45 45.84 o 1 -19 0 398.92 422.07 38.73 o 2 -19 0 554.66 521.21 57.24 o 0 -18 0 4886.09 5002.62 169.17 o 1 -18 0 317.43 343.33 33.83 o 2 -18 0 298.49 244.88 80.22 o 3 -18 0 141.11 137.07 37.98 o 1 -17 0 810.45 857.16 49.38 o 2 -17 0 359.15 380.99 47.33 o 3 -17 0 760.46 717.21 67.43 o 0 -16 0 720.99 699.16 56.31 o 1 -16 0 1922.08 1854.65 67.44 o 2 -16 0 523.81 471.67 49.52 o 3 -16 0 985.07 866.83 71.03 o 4 -16 0 352.13 328.42 50.45 o 1 -15 0 1179.62 1065.08 51.50 o 2 -15 0 3025.01 2747.48 111.45 o 3 -15 0 176.49 209.44 39.34 o 4 -15 0 444.06 382.43 50.08 o 0 -14 0 2332.08 2194.11 85.03 o 1 -14 0 1271.70 1279.53 45.41 o 2 -14 0 1097.28 1104.19 47.80 o 3 -14 0 115.57 100.05 29.29 o 4 -14 0 64.85 25.34 25.32 o 1 -13 0 2521.44 2348.57 64.81 o 2 -13 0 3942.37 4047.47 106.06 o 3 -13 0 69.48 95.11 18.22 o 4 -13 0 316.10 389.65 33.17 o 5 -13 0 154.70 155.53 27.88 o 0 -12 0 847.71 915.75 52.80 o 1 -12 0 894.09 915.31 37.79 o 2 -12 0 2229.36 2138.76 52.71 o 3 -12 0 1834.06 1799.35 62.07 o 4 -12 0 906.60 976.83 51.00 o 5 -12 0 510.25 581.63 43.32 o 1 -11 0 5712.41 5578.44 114.57 o 2 -11 0 92.54 93.97 18.53 o 3 -11 0 2368.76 2366.17 71.14 o 4 -11 0 311.04 319.57 30.53 o 5 -11 0 51.94 86.43 23.11 o 0 -10 0 11154.16 11303.18 356.86 o 1 -10 0 56.41 46.95 12.70 o 2 -10 0 308.65 303.25 19.76 o 3 -10 0 1481.70 1425.37 52.02 o 4 -10 0 1465.24 1414.04 58.04 o 5 -10 0 384.61 317.42 41.33 o 1 -9 0 366.36 374.93 17.59 o 2 -9 0 1274.66 1261.34 34.39 o 3 -9 0 4095.24 4059.94 102.66 o 4 -9 0 2323.84 2320.09 72.48 o 5 -9 0 85.24 86.90 28.43 o 0 -8 0 9370.97 9271.26 244.06 o 1 -8 0 3183.57 3162.12 64.02 o 2 -8 0 1736.99 1738.65 42.66 o 3 -8 0 1199.41 1070.40 54.09 o 4 -8 0 865.05 773.15 52.66 o 5 -8 0 191.48 233.01 36.84 o 6 -8 0 139.89 148.46 85.60 o 1 -7 0 8175.24 8173.49 146.16 o 2 -7 0 628.74 577.04 34.96 o 3 -7 0 1140.74 1114.30 41.70 o 4 -7 0 1668.49 1640.25 57.99 o 5 -7 0 515.58 502.33 49.38 o 6 -7 0 1076.65 1007.08 68.59 o 0 -6 0 6386.15 6677.90 176.36 o 1 -6 0 2669.11 2660.97 53.35 o 2 -6 0 4673.89 4862.77 92.42 o 3 -6 0 1602.71 1580.03 50.01 o 4 -6 0 266.75 289.44 25.70 o 5 -6 0 1615.29 1520.94 350.76 o 6 -6 0 219.59 278.35 39.09 o 1 -5 0 5971.69 6256.74 111.94 o 2 -5 0 10420.20 10668.58 187.86 o 3 -5 0 145.79 156.16 16.88 o 4 -5 0 676.54 738.72 38.74 o 5 -5 0 763.90 780.08 59.25 o 6 -5 0 223.40 219.86 44.08 o 0 -4 0 7455.03 8065.18 277.12 o 1 -4 0 5666.41 5697.44 155.47 o 2 -4 0 3295.93 3377.10 65.22 o 3 -4 0 476.27 456.93 26.00 o 4 -4 0 333.19 317.97 24.95 o 5 -4 0 4466.08 4230.27 156.07 o 6 -4 0 208.96 177.72 41.60 o 1 -3 0 10069.68 10325.90 176.91 o 2 -3 0 3918.04 3821.16 71.88 o 3 -3 0 300.25 285.34 19.88 o 4 -3 0 217.09 252.30 46.45 o 5 -3 0 531.63 564.46 60.79 o 6 -3 0 869.89 820.48 74.99 o 0 -2 0 12792.13 12337.47 390.22 o 1 -2 0 8386.85 8861.40 134.75 o 2 -2 0 2915.07 2944.03 67.98 o 3 -2 0 3617.32 3489.89 117.80 o 4 -2 0 1844.41 1792.50 75.27 o 5 -2 0 701.67 706.09 49.64 o 6 -2 0 261.75 235.43 86.20 o 1 -1 0 987.26 1033.85 35.82 o 2 -1 0 2789.58 2760.42 69.32 o 3 -1 0 2981.13 2806.20 63.62 o 4 -1 0 1908.93 1859.53 67.45 o 5 -1 0 83.17 44.47 24.42 o 6 -1 0 617.50 608.37 67.31 o 1 0 0 475.28 523.66 13.60 o 2 0 0 1863.98 1861.02 41.54 o 3 0 0 96.55 96.44 10.12 o 4 0 0 1668.26 1736.59 110.12 o 5 0 0 574.34 558.97 100.54 o 6 0 0 237.97 268.12 51.31 o 1 1 0 1274.32 1297.37 34.55 o 2 1 0 2604.70 2579.30 49.79 o 3 1 0 2979.17 2700.88 59.95 o 4 1 0 1785.34 1823.30 127.00 o 5 1 0 47.03 75.05 28.41 o 6 1 0 606.19 618.06 78.19 o 0 2 0 12682.88 12350.13 295.77 o 1 2 0 8268.74 8689.81 160.39 o 2 2 0 2988.13 2960.79 90.74 o 3 2 0 3579.59 3564.35 69.95 o 4 2 0 1853.02 1860.33 119.73 o 5 2 0 742.07 620.11 57.91 o 6 2 0 288.74 277.79 51.36 o 1 3 0 10406.96 10805.41 224.16 o 2 3 0 3633.18 3601.95 78.20 o 3 3 0 412.33 407.57 24.61 o 4 3 0 216.59 247.57 34.18 o 5 3 0 586.02 625.75 59.89 o 6 3 0 775.22 766.96 74.69 o 0 4 0 7411.25 7448.63 273.24 o 1 4 0 5513.91 5569.71 108.40 o 2 4 0 3636.64 3763.20 81.53 o 3 4 0 459.94 499.59 26.74 o 4 4 0 395.01 417.29 57.22 o 5 4 0 4112.11 4185.08 155.93 o 6 4 0 232.21 280.60 69.58 o 1 5 0 6168.32 6357.27 194.37 o 2 5 0 10119.54 10415.40 199.88 o 3 5 0 190.76 192.15 22.53 o 4 5 0 682.68 635.91 61.35 o 5 5 0 755.25 738.64 65.87 o 6 5 0 319.82 333.92 54.32 o 0 6 0 7057.38 7018.47 185.81 o 1 6 0 2766.51 2627.23 59.09 o 2 6 0 4439.22 4609.60 102.26 o 3 6 0 1704.13 1728.59 162.79 o 4 6 0 95.39 137.39 25.85 o 5 6 0 1575.60 1536.04 83.36 o 6 6 0 190.71 170.48 45.34 o 1 7 0 7656.57 7674.36 150.78 o 2 7 0 804.06 796.17 28.07 o 3 7 0 1139.12 1152.73 58.78 o 4 7 0 1905.96 1997.55 98.21 o 5 7 0 555.01 567.44 64.48 o 6 7 0 1275.31 1496.06 103.57 o 0 8 0 8577.75 8293.69 221.37 o 1 8 0 2996.49 2868.85 66.38 o 2 8 0 1524.49 1467.91 43.48 o 3 8 0 1219.80 1144.33 74.51 o 4 8 0 702.68 845.15 55.80 o 5 8 0 198.80 179.84 33.57 o 6 8 0 112.99 28.21 87.51 o 1 9 0 372.22 408.52 34.51 o 2 9 0 1378.85 1382.51 81.52 o 3 9 0 4003.58 4192.40 120.95 o 4 9 0 2278.83 2264.82 89.33 o 5 9 0 53.99 78.23 28.84 o 0 10 0 11388.47 11266.02 296.59 o 1 10 0 73.76 80.42 9.86 o 2 10 0 417.27 450.84 25.45 o 3 10 0 1389.69 1389.36 61.53 o 4 10 0 1608.70 1482.79 94.09 o 5 10 0 483.23 504.65 50.12 o 1 11 0 5993.20 6029.33 123.08 o 2 11 0 128.10 181.25 22.00 o 3 11 0 2590.37 2666.09 102.80 o 4 11 0 264.46 271.21 106.76 o 5 11 0 51.33 62.70 45.80 o 0 12 0 872.96 997.78 118.83 o 1 12 0 780.62 758.15 65.70 o 2 12 0 2397.23 2828.00 167.13 o 3 12 0 1663.78 1515.72 122.03 o 4 12 0 746.10 696.89 91.34 o 5 12 0 509.78 422.70 80.10 o 1 13 0 2547.45 2741.45 145.76 o 2 13 0 3508.23 3598.30 171.46 o 3 13 0 182.72 232.19 57.26 o 4 13 0 341.39 295.15 122.30 o 5 13 0 177.35 176.15 70.18 o 0 14 0 2217.23 2506.04 216.39 o 1 14 0 1234.16 1134.21 100.21 o 2 14 0 990.02 888.68 96.08 o 3 14 0 144.36 90.81 46.13 o 4 14 0 56.55 66.85 56.31 o 1 15 0 1271.55 1312.86 112.66 o 2 15 0 2891.37 2842.10 177.76 o 3 15 0 189.69 308.85 65.02 o 4 15 0 401.77 380.58 80.10 o 0 16 0 809.23 855.75 131.27 o 1 16 0 2020.45 2096.81 148.75 o 2 16 0 505.80 500.71 78.32 o 3 16 0 1048.01 1144.64 117.05 o 4 16 0 394.51 351.17 152.07 o 1 17 0 691.24 795.52 95.60 o 2 17 0 329.96 387.48 163.55 o 3 17 0 642.80 592.33 86.59 o 0 18 0 5021.85 4992.95 320.16 o 1 18 0 383.20 375.34 69.98 o 2 18 0 332.27 360.57 136.17 o 3 18 0 134.36 118.07 51.89 o 1 19 0 400.90 533.55 81.91 o 2 19 0 608.54 724.57 96.62 o 0 20 0 870.25 840.21 147.53 o 1 20 0 149.01 193.68 60.10 o 2 20 0 192.93 129.28 115.49 o 1 21 0 701.39 715.03 104.27 o -1 -21 1 326.92 350.65 50.30 o 0 -21 1 1125.82 1252.41 88.47 o 1 -21 1 82.65 137.01 48.06 o -2 -20 1 12.70 -0.95 29.83 o -1 -20 1 1707.67 1719.60 99.76 o 0 -20 1 28.30 40.19 32.64 o 1 -20 1 764.77 777.59 67.56 o 2 -20 1 137.39 99.88 39.21 o -2 -19 1 1505.44 1582.98 99.50 o -1 -19 1 185.72 217.82 28.80 o 0 -19 1 323.80 348.85 36.10 o 1 -19 1 4.31 -0.74 16.71 o 2 -19 1 469.20 394.16 51.44 o -3 -18 1 31.18 19.46 29.34 o -2 -18 1 45.59 63.34 28.49 o -1 -18 1 144.47 167.55 39.69 o 0 -18 1 238.83 255.29 29.98 o 1 -18 1 2640.92 2627.17 98.89 o 2 -18 1 591.99 565.00 114.53 o 3 -18 1 232.30 286.51 47.56 o -3 -17 1 827.48 770.59 69.65 o -2 -17 1 899.95 864.53 77.23 o -1 -17 1 554.30 548.28 40.05 o 0 -17 1 185.29 198.23 23.52 o 1 -17 1 514.50 534.78 38.71 o 2 -17 1 511.70 512.63 53.99 o 3 -17 1 105.72 147.76 39.51 o -4 -16 1 334.31 274.72 46.25 o -3 -16 1 721.88 760.61 67.18 o -2 -16 1 41.72 40.94 23.21 o -1 -16 1 803.25 780.91 45.78 o 0 -16 1 769.96 770.56 39.66 o 1 -16 1 149.43 162.59 25.75 o 2 -16 1 738.42 779.49 81.18 o 3 -16 1 202.98 250.38 43.14 o 4 -16 1 1882.05 1997.81 116.62 o -4 -15 1 198.28 227.50 41.48 o -3 -15 1 1205.85 1156.55 78.70 o -2 -15 1 916.40 993.08 50.75 o -1 -15 1 1279.89 1277.24 54.41 o 0 -15 1 2189.06 2120.09 60.88 o 1 -15 1 482.76 481.88 30.54 o 2 -15 1 393.47 456.87 47.66 o 3 -15 1 2079.55 1893.17 97.57 o 4 -15 1 178.45 268.94 67.55 o -4 -14 1 1236.98 1104.61 181.00 o -3 -14 1 127.31 115.05 43.99 o -2 -14 1 67.31 58.12 16.66 o -1 -14 1 425.99 517.58 33.82 o 0 -14 1 2609.77 2530.06 66.53 o 1 -14 1 1894.65 1904.79 55.16 o 2 -14 1 182.88 172.21 32.14 o 3 -14 1 337.52 352.23 43.37 o 4 -14 1 201.13 313.80 66.83 o -5 -13 1 220.86 267.40 31.83 o -4 -13 1 567.59 595.40 40.90 o -3 -13 1 633.15 632.06 38.63 o -2 -13 1 1290.65 1350.87 53.23 o -1 -13 1 2664.00 2611.35 72.65 o 0 -13 1 920.20 911.91 38.50 o 1 -13 1 448.90 436.25 29.88 o 2 -13 1 949.29 941.03 101.62 o 3 -13 1 3261.95 3208.93 123.17 o 4 -13 1 283.61 319.46 80.10 o 5 -13 1 318.01 318.64 49.58 o -5 -12 1 148.24 147.70 25.70 o -4 -12 1 386.00 414.11 33.76 o -3 -12 1 1341.58 1261.25 57.49 o -2 -12 1 42.94 49.95 14.34 o -1 -12 1 2283.54 2274.53 58.32 o 0 -12 1 1630.25 1574.52 45.59 o 1 -12 1 66.74 75.24 15.19 o 2 -12 1 1073.88 1043.13 33.55 o 3 -12 1 238.89 271.33 25.69 o 4 -12 1 1541.14 1564.86 63.74 o 5 -12 1 123.30 124.83 29.94 o -5 -11 1 667.81 686.47 46.44 o -4 -11 1 537.46 521.38 44.66 o -3 -11 1 1621.45 1626.98 63.49 o -2 -11 1 2108.63 2197.96 60.64 o -1 -11 1 845.38 904.11 32.71 o 0 -11 1 2755.02 2643.39 63.44 o 1 -11 1 446.81 435.07 27.33 o 2 -11 1 4401.72 4411.85 90.13 o 3 -11 1 70.31 63.49 16.34 o 4 -11 1 683.29 712.65 52.22 o 5 -11 1 409.97 440.07 48.51 o -5 -10 1 1269.69 1304.00 63.51 o -4 -10 1 423.60 395.32 32.23 o -3 -10 1 719.09 664.12 36.99 o -2 -10 1 308.65 311.97 19.79 o -1 -10 1 629.99 599.72 26.59 o 0 -10 1 582.50 617.17 30.61 o 1 -10 1 6815.88 6729.89 128.93 o 2 -10 1 1640.76 1574.16 48.49 o 3 -10 1 348.14 329.95 26.46 o 4 -10 1 430.14 471.31 35.26 o 5 -10 1 726.99 741.08 60.01 o -5 -9 1 51.78 85.64 28.69 o -4 -9 1 684.03 811.21 44.74 o -3 -9 1 207.05 237.24 22.56 o -2 -9 1 8422.49 8638.84 142.89 o -1 -9 1 272.33 250.65 20.19 o 0 -9 1 33.79 44.29 9.46 o 1 -9 1 517.36 556.17 20.25 o 2 -9 1 323.10 341.60 23.81 o 3 -9 1 1867.36 1873.80 101.34 o 4 -9 1 2351.26 2238.79 70.96 o 5 -9 1 1472.05 1505.58 146.09 o -6 -8 1 914.38 1023.11 76.60 o -5 -8 1 1097.48 1223.12 76.45 o -4 -8 1 116.76 102.12 18.39 o -3 -8 1 683.12 705.57 45.77 o -2 -8 1 288.82 327.76 13.68 o -1 -8 1 2116.57 2112.04 50.70 o 0 -8 1 887.14 803.84 28.25 o 1 -8 1 7203.41 7458.22 135.10 o 2 -8 1 3549.37 3502.92 82.97 o 3 -8 1 511.33 530.29 43.40 o 4 -8 1 2011.18 2039.60 65.99 o 5 -8 1 927.48 890.06 65.97 o -6 -7 1 476.41 463.73 48.93 o -5 -7 1 692.68 702.39 56.93 o -4 -7 1 512.99 545.42 43.85 o -3 -7 1 2103.50 2068.56 60.74 o -2 -7 1 1531.13 1506.52 31.59 o -1 -7 1 1339.24 1289.23 33.00 o 0 -7 1 3389.79 3381.72 78.57 o 1 -7 1 1425.88 1416.62 36.15 o 2 -7 1 4048.17 3988.87 78.49 o 3 -7 1 721.87 785.72 51.91 o 4 -7 1 366.88 398.71 30.64 o 5 -7 1 501.33 465.73 48.91 o 6 -7 1 625.02 635.17 72.56 o -6 -6 1 203.40 204.33 70.06 o -5 -6 1 57.63 73.30 28.21 o -4 -6 1 3033.96 3033.18 143.78 o -3 -6 1 1476.49 1410.00 46.33 o -2 -6 1 288.13 306.21 30.51 o -1 -6 1 1524.47 1581.36 31.61 o 0 -6 1 7824.32 8003.80 167.18 o 1 -6 1 1315.67 1388.80 31.85 o 2 -6 1 4028.00 4359.54 83.62 o 3 -6 1 235.50 220.25 25.63 o 4 -6 1 4560.32 4518.15 113.19 o 5 -6 1 257.28 240.02 36.63 o 6 -6 1 873.87 910.69 65.50 o -6 -5 1 5.00 0.32 26.44 o -5 -5 1 101.33 125.85 52.84 o -4 -5 1 231.98 283.43 24.79 o -3 -5 1 692.95 692.98 23.40 o -2 -5 1 1581.76 1481.42 34.90 o -1 -5 1 11663.15 12384.87 193.42 o 0 -5 1 1099.87 1099.81 30.12 o 1 -5 1 280.49 281.50 19.81 o 2 -5 1 395.00 381.18 20.12 o 3 -5 1 10903.79 10679.15 225.65 o 4 -5 1 7.04 6.54 12.42 o 5 -5 1 33.12 28.98 21.49 o 6 -5 1 191.10 197.22 52.48 o -6 -4 1 136.45 100.31 34.57 o -5 -4 1 148.27 138.76 27.11 o -4 -4 1 2891.89 2951.76 98.46 o -3 -4 1 3290.56 3367.46 68.51 o -2 -4 1 5.39 12.06 4.91 o -1 -4 1 4953.25 5235.26 92.56 o 0 -4 1 13455.75 13811.74 276.68 o 1 -4 1 6139.17 6425.47 113.56 o 2 -4 1 251.37 199.20 14.88 o 3 -4 1 3574.65 3693.67 89.62 o 4 -4 1 521.92 543.14 32.35 o 5 -4 1 376.59 332.43 37.00 o 6 -4 1 1509.25 1299.44 164.14 o -6 -3 1 400.94 458.51 56.34 o -5 -3 1 607.93 576.54 67.30 o -4 -3 1 1487.10 1398.23 56.18 o -3 -3 1 2923.95 3120.43 77.27 o -2 -3 1 6.31 9.80 4.29 o -1 -3 1 5528.97 5847.50 115.79 o 0 -3 1 287.13 270.32 10.78 o 1 -3 1 3160.35 3266.99 79.00 o 2 -3 1 3523.14 3522.39 80.73 o 3 -3 1 4816.92 4947.50 145.45 o 4 -3 1 130.00 140.49 20.38 o 5 -3 1 166.86 186.27 29.75 o 6 -3 1 403.41 353.05 52.96 o -6 -2 1 699.58 676.52 118.83 o -5 -2 1 520.85 484.11 40.55 o -4 -2 1 237.69 259.34 20.36 o -3 -2 1 5149.53 5059.70 113.48 o -2 -2 1 473.50 437.47 25.55 o -1 -2 1 11181.85 11773.03 336.30 o 0 -2 1 2803.62 3066.46 53.70 o 1 -2 1 5437.78 5575.01 97.38 o 2 -2 1 4144.61 4187.73 92.51 o 3 -2 1 205.45 232.52 17.27 o 4 -2 1 4645.72 4459.94 136.68 o 5 -2 1 1131.48 1079.10 80.64 o 6 -2 1 172.89 198.20 100.42 o -6 -1 1 720.40 769.19 73.85 o -5 -1 1 101.76 90.91 41.72 o -4 -1 1 187.59 168.52 16.28 o -3 -1 1 1295.27 1293.45 59.19 o -2 -1 1 7193.62 7040.50 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