#------------------------------------------------------------------------------ #$Date: 2019-06-15 07:24:01 +0300 (Sat, 15 Jun 2019) $ #$Revision: 216005 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/29/2242979.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_2242979 _cell_angle_alpha 90.000 _cell_angle_beta 90.217 _cell_angle_gamma 90.000 _cell_length_a 13.0352 _cell_length_b 14.1348 _cell_length_c 17.0471 _exptl_crystal_F_000 1304.00 _reflns_d_resolution_high 0.8102 _cod_data_source_file pk2617Isup2.hkl _cod_data_source_block I _shelx_title ' GVS1214b in C2/c No15' _shelx_refln_list_code 4 _shelx_f_calc_maximum 306.17 _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 2 0 0 1551.45 1955.88 68.34 o 4 0 0 1537.18 1630.16 33.46 o 6 0 0 304.40 322.67 23.93 o 8 0 0 4079.75 3992.09 78.50 o 10 0 0 3928.67 3692.56 81.09 o 12 0 0 1235.87 1191.15 37.26 o 14 0 0 20.41 8.29 18.78 o 16 0 0 44.52 19.41 16.95 o 1 1 0 26636.11 26277.45 245.48 o 3 1 0 3053.89 3567.79 44.45 o 5 1 0 1627.35 1419.02 35.06 o 7 1 0 1558.97 1701.00 31.62 o 9 1 0 12315.83 12280.83 177.60 o 11 1 0 79.79 129.98 28.31 o 13 1 0 1619.54 1716.15 33.32 o 15 1 0 197.20 187.43 11.97 o 0 2 0 11446.97 11952.54 359.51 o 2 2 0 6459.90 6812.21 80.67 o 4 2 0 10.27 33.39 9.07 o 6 2 0 1087.47 1283.68 36.32 o 8 2 0 3039.68 3155.76 47.83 o 10 2 0 90.84 50.16 13.81 o 12 2 0 3243.65 3359.04 49.33 o 14 2 0 8.26 18.77 11.30 o 1 3 0 10.51 13.72 16.13 o 3 3 0 8471.07 8512.98 221.50 o 5 3 0 3052.51 3117.35 57.96 o 7 3 0 237.85 342.20 22.96 o 9 3 0 513.61 451.04 22.40 o 11 3 0 247.29 258.10 15.22 o 13 3 0 916.06 972.61 31.71 o 15 3 0 77.85 40.82 18.84 o 0 4 0 1676.59 1576.37 38.49 o 2 4 0 49.76 133.30 11.65 o 4 4 0 2349.49 2307.60 64.43 o 6 4 0 1585.45 1631.09 53.65 o 8 4 0 1378.85 1329.33 58.55 o 10 4 0 4268.58 4113.54 44.92 o 12 4 0 172.55 167.02 14.27 o 14 4 0 5.81 7.09 11.35 o 1 5 0 39.62 35.82 9.05 o 3 5 0 901.44 1059.79 35.55 o 5 5 0 259.83 227.49 24.58 o 7 5 0 2067.98 2383.73 71.08 o 9 5 0 1433.45 1291.55 37.04 o 11 5 0 73.44 60.93 12.64 o 13 5 0 141.22 141.41 19.17 o 15 5 0 66.92 83.31 20.49 o 0 6 0 9519.08 9727.60 244.21 o 2 6 0 11990.67 12102.71 200.22 o 4 6 0 2002.82 2524.97 60.54 o 6 6 0 254.09 220.46 29.63 o 8 6 0 188.96 203.40 19.59 o 10 6 0 2276.37 2106.55 38.05 o 12 6 0 18.18 13.69 16.95 o 14 6 0 104.06 103.56 15.66 o 1 7 0 11326.93 11680.48 170.49 o 3 7 0 295.12 293.48 17.57 o 5 7 0 1143.11 1105.88 48.47 o 7 7 0 662.05 593.87 34.86 o 9 7 0 457.78 412.25 23.86 o 11 7 0 407.67 404.96 28.29 o 13 7 0 399.48 403.24 27.70 o 0 8 0 3.24 -2.30 14.16 o 2 8 0 841.83 1139.62 43.45 o 4 8 0 101.14 83.99 18.29 o 6 8 0 198.09 214.47 21.37 o 8 8 0 828.41 817.54 26.13 o 10 8 0 336.59 387.71 28.49 o 12 8 0 198.41 216.58 20.58 o 14 8 0 744.97 784.74 51.07 o 1 9 0 82.27 94.01 18.16 o 3 9 0 1039.77 888.73 44.27 o 5 9 0 195.23 148.47 15.36 o 7 9 0 3.61 16.12 15.83 o 9 9 0 376.81 423.32 31.86 o 11 9 0 1422.45 1477.00 47.43 o 13 9 0 1611.59 1538.44 56.90 o 0 10 0 805.82 681.36 49.36 o 2 10 0 544.43 495.43 31.75 o 4 10 0 3719.45 3426.28 49.20 o 6 10 0 47.28 30.76 10.86 o 8 10 0 1191.15 1264.18 37.03 o 10 10 0 214.45 227.17 19.33 o 12 10 0 0.16 -11.66 11.66 o 1 11 0 3137.23 2769.61 43.16 o 3 11 0 2107.71 1997.13 35.40 o 5 11 0 3947.52 3609.17 54.85 o 7 11 0 223.89 258.05 22.50 o 9 11 0 0.30 15.04 20.69 o 11 11 0 91.30 65.79 17.28 o 0 12 0 758.23 759.65 44.60 o 2 12 0 2245.26 2161.78 34.56 o 4 12 0 881.03 868.63 28.14 o 6 12 0 212.56 178.82 18.85 o 8 12 0 84.31 55.83 30.21 o 10 12 0 169.98 168.82 21.53 o 1 13 0 839.99 795.79 24.04 o 3 13 0 19.69 32.17 9.73 o 5 13 0 5.81 12.78 13.05 o 7 13 0 595.37 574.31 28.18 o 9 13 0 35.06 23.90 20.29 o 0 14 0 676.29 681.14 39.42 o 2 14 0 129.04 95.69 13.01 o 4 14 0 0.15 7.71 15.43 o 6 14 0 215.68 279.42 20.65 o 8 14 0 54.33 53.28 15.50 o 1 15 0 745.95 854.19 24.98 o 3 15 0 57.15 67.22 13.90 o 5 15 0 29.63 32.21 13.02 o 7 15 0 408.44 497.46 27.93 o 0 16 0 1165.68 1223.62 44.48 o 2 16 0 0.26 -1.80 8.82 o 4 16 0 136.03 122.81 12.52 o 6 16 0 154.36 218.94 30.97 o 1 17 0 165.32 189.59 34.48 o 3 17 0 108.81 104.69 20.82 o -15 1 1 6.70 19.89 8.66 o -13 1 1 130.25 160.62 23.22 o -11 1 1 4.91 -4.68 11.62 o -9 1 1 271.19 337.99 25.79 o -7 1 1 442.47 422.35 18.15 o -5 1 1 8.80 20.19 11.05 o -3 1 1 57885.83 64070.21 616.02 o -1 1 1 5944.73 5225.83 138.69 o 1 1 1 3435.77 3513.18 34.57 o 3 1 1 298.59 180.01 11.07 o 5 1 1 6085.61 5991.24 90.80 o 7 1 1 3936.20 4047.72 53.37 o 9 1 1 1412.83 1310.14 36.41 o 13 1 1 62.98 94.90 16.73 o 15 1 1 46.27 41.41 12.21 o -14 2 1 143.28 130.58 13.31 o -12 2 1 93.03 95.33 14.77 o -10 2 1 179.46 177.63 16.70 o -8 2 1 4333.78 4517.95 62.46 o -6 2 1 308.00 284.73 20.05 o -4 2 1 3806.67 3816.66 69.79 o -2 2 1 2014.74 2228.21 51.42 o 0 2 1 697.50 939.59 19.01 o 2 2 1 4489.77 4957.57 56.10 o 4 2 1 259.40 277.68 13.58 o 6 2 1 285.84 446.23 23.06 o 8 2 1 2424.02 2414.92 41.69 o 10 2 1 86.43 92.38 12.12 o 12 2 1 215.65 187.22 18.60 o 14 2 1 445.95 420.00 17.02 o -15 3 1 23.10 49.17 19.08 o -13 3 1 131.17 141.75 14.00 o -11 3 1 50.88 35.44 12.19 o -9 3 1 63.03 78.96 12.89 o -7 3 1 2465.91 2804.90 50.73 o -5 3 1 1025.80 1035.12 31.81 o -3 3 1 3868.90 4323.30 145.05 o -1 3 1 1159.16 869.25 15.19 o 1 3 1 30145.59 32910.31 376.65 o 3 3 1 260.57 353.05 16.10 o 5 3 1 5347.89 4957.69 80.27 o 7 3 1 246.44 273.92 20.46 o 9 3 1 513.86 606.20 27.30 o 11 3 1 1071.73 1076.99 26.53 o 13 3 1 308.99 310.67 16.19 o 15 3 1 112.26 115.52 14.73 o -14 4 1 929.70 898.72 23.95 o -12 4 1 746.07 724.62 26.22 o -10 4 1 582.32 597.63 19.08 o -8 4 1 3215.39 3188.11 125.47 o -6 4 1 76.00 96.16 15.20 o -4 4 1 63.23 26.24 8.69 o -2 4 1 388.74 405.00 15.25 o 0 4 1 3082.23 2984.81 96.61 o 2 4 1 87.73 62.00 8.24 o 4 4 1 476.28 481.44 27.31 o 6 4 1 260.38 224.83 30.23 o 8 4 1 72.24 128.36 26.06 o 10 4 1 66.93 46.60 12.13 o 12 4 1 292.22 311.49 19.97 o 14 4 1 103.13 105.51 10.87 o -15 5 1 665.86 635.39 24.07 o -13 5 1 29.16 26.16 13.01 o -11 5 1 5.78 0.63 11.40 o -9 5 1 402.06 385.10 18.06 o -7 5 1 934.11 835.59 39.08 o -5 5 1 586.60 803.67 89.51 o -3 5 1 8328.73 9002.67 128.49 o -1 5 1 3594.49 4021.88 286.81 o 1 5 1 729.96 617.66 34.69 o 3 5 1 1879.49 2061.52 50.02 o 5 5 1 2050.16 1769.58 59.24 o 7 5 1 224.48 300.14 29.86 o 9 5 1 337.08 346.79 19.34 o 11 5 1 0.91 -10.66 10.66 o 13 5 1 402.80 455.46 22.05 o 15 5 1 8.02 -0.42 17.59 o -14 6 1 33.86 19.79 11.93 o -12 6 1 915.88 922.23 39.10 o -10 6 1 72.86 61.20 11.37 o -8 6 1 690.72 619.70 35.32 o -6 6 1 4.94 12.44 17.62 o -4 6 1 3481.20 3761.12 98.98 o -2 6 1 6267.65 7139.84 198.18 o 0 6 1 1116.65 1101.20 34.31 o 2 6 1 2863.95 3157.71 58.55 o 4 6 1 6466.89 6798.55 119.28 o 6 6 1 114.46 199.54 26.17 o 8 6 1 19.11 6.59 17.74 o 10 6 1 1564.26 1533.55 31.82 o 12 6 1 149.89 140.49 31.62 o 14 6 1 1051.06 1063.71 47.51 o -13 7 1 656.92 634.92 30.60 o -11 7 1 205.47 194.04 23.50 o -9 7 1 695.97 706.24 25.22 o -7 7 1 35.78 23.80 12.61 o -5 7 1 574.81 788.52 50.34 o -3 7 1 2171.28 2274.55 99.93 o -1 7 1 13246.48 14626.87 330.38 o 1 7 1 5009.71 5489.75 91.50 o 3 7 1 157.27 202.99 27.32 o 5 7 1 4487.76 4339.56 82.19 o 7 7 1 7.03 13.18 18.82 o 9 7 1 2689.54 2510.58 49.41 o 11 7 1 1763.33 1794.01 41.38 o 13 7 1 946.50 1049.10 55.49 o -14 8 1 75.72 38.01 24.63 o -12 8 1 1245.74 1316.77 60.04 o -10 8 1 1240.36 1315.34 52.58 o -8 8 1 2093.96 1901.03 48.68 o -6 8 1 61.37 117.23 30.72 o -4 8 1 86.57 100.86 25.49 o -2 8 1 317.86 449.20 45.26 o 0 8 1 2047.80 1884.82 53.22 o 2 8 1 10.06 25.78 33.47 o 4 8 1 273.73 262.97 25.28 o 6 8 1 89.78 46.10 13.62 o 8 8 1 952.31 926.26 26.41 o 10 8 1 4902.98 4951.65 71.35 o 12 8 1 485.33 530.82 29.13 o 14 8 1 1006.00 1154.30 62.44 o -13 9 1 394.47 414.36 39.72 o -11 9 1 200.43 204.28 23.27 o -9 9 1 1768.32 1814.55 62.91 o -7 9 1 1634.50 1529.76 49.12 o -5 9 1 730.26 729.27 44.03 o -3 9 1 778.94 721.47 33.38 o -1 9 1 5.80 0.71 15.63 o 1 9 1 3552.99 3204.05 99.68 o 3 9 1 1039.81 1094.92 39.13 o 5 9 1 742.62 694.69 29.68 o 7 9 1 323.60 312.50 19.34 o 9 9 1 89.44 60.92 26.19 o 11 9 1 18.75 30.91 18.89 o 13 9 1 334.31 328.07 23.34 o -12 10 1 384.71 415.62 34.17 o -10 10 1 89.75 92.64 18.44 o -8 10 1 2794.73 2807.13 56.62 o -6 10 1 307.91 330.96 19.95 o -4 10 1 540.23 573.46 22.54 o -2 10 1 326.48 361.46 23.95 o 0 10 1 2628.48 2504.90 67.12 o 2 10 1 4372.24 4348.42 61.50 o 4 10 1 360.57 283.08 22.13 o 6 10 1 3604.11 3510.30 50.41 o 8 10 1 1815.33 1883.47 48.78 o 10 10 1 74.21 77.44 16.81 o 12 10 1 2.07 1.50 12.35 o -11 11 1 357.67 334.80 25.33 o -9 11 1 2178.07 2299.13 68.37 o -7 11 1 2070.49 2058.79 50.34 o -5 11 1 1019.00 932.14 37.29 o -3 11 1 5.15 21.60 9.83 o -1 11 1 1.29 1.35 9.12 o 1 11 1 2219.52 2047.97 36.66 o 3 11 1 193.35 187.62 18.75 o 5 11 1 1499.49 1378.38 28.94 o 7 11 1 12.28 40.94 22.09 o 9 11 1 1731.91 1742.13 74.98 o 11 11 1 414.29 401.85 28.60 o -10 12 1 100.77 94.29 18.05 o -8 12 1 423.40 394.79 28.00 o -6 12 1 123.63 79.42 18.10 o -4 12 1 6.82 6.55 12.86 o -2 12 1 44.57 58.52 9.39 o 0 12 1 1561.62 1372.32 29.29 o 2 12 1 303.34 353.35 16.07 o 4 12 1 1891.76 1823.66 32.86 o 6 12 1 569.03 565.38 31.83 o 8 12 1 275.63 348.39 26.82 o 10 12 1 272.20 273.22 22.62 o -9 13 1 83.45 102.51 17.39 o -7 13 1 789.57 799.61 31.10 o -5 13 1 59.25 59.86 14.44 o -3 13 1 2412.41 2448.99 43.73 o -1 13 1 92.93 100.89 13.28 o 1 13 1 1032.39 1001.00 26.39 o 3 13 1 354.16 315.99 18.05 o 5 13 1 74.85 92.12 16.99 o 7 13 1 13.32 32.28 13.94 o 9 13 1 1196.03 1144.19 42.07 o -8 14 1 425.78 415.62 20.24 o -6 14 1 7.29 -3.23 13.31 o -4 14 1 1093.30 1053.62 32.04 o -2 14 1 1977.32 1832.39 39.54 o 0 14 1 1998.73 2089.55 34.83 o 2 14 1 883.27 852.05 23.93 o 4 14 1 1089.91 1191.72 40.32 o 6 14 1 60.69 73.87 15.35 o 8 14 1 104.50 126.80 19.31 o -7 15 1 580.31 571.13 32.43 o -5 15 1 162.02 150.24 17.87 o -3 15 1 668.99 662.42 25.31 o -1 15 1 517.34 479.23 24.88 o 1 15 1 1715.84 1679.49 30.69 o 3 15 1 83.00 70.43 12.22 o 5 15 1 364.22 359.60 20.85 o 7 15 1 0.62 14.98 16.28 o -6 16 1 130.44 139.91 26.55 o -4 16 1 640.68 651.88 27.08 o -2 16 1 538.05 508.61 22.60 o 0 16 1 472.83 525.89 25.18 o 2 16 1 375.96 398.10 18.11 o 4 16 1 987.10 972.74 24.53 o 6 16 1 308.94 282.93 31.35 o -3 17 1 506.23 550.78 36.94 o -1 17 1 38.95 1.65 22.43 o 1 17 1 1149.53 1119.94 92.40 o 3 17 1 60.21 45.08 21.22 o -16 0 2 380.95 469.65 36.25 o -14 0 2 665.25 700.05 30.59 o -12 0 2 570.68 554.95 41.95 o -10 0 2 1000.55 940.19 33.18 o -8 0 2 2070.38 2158.31 95.66 o -6 0 2 4732.65 5628.56 98.49 o -4 0 2 2361.13 2339.00 40.15 o -2 0 2 369.12 316.40 14.85 o 0 0 2 13278.46 11794.94 210.23 o 2 0 2 44882.56 47402.77 557.77 o 4 0 2 61852.02 65943.16 769.64 o 6 0 2 12907.26 13126.27 201.51 o 8 0 2 797.09 865.83 39.90 o 12 0 2 473.61 466.86 26.42 o 14 0 2 720.76 790.19 35.53 o -15 1 2 1751.51 1643.33 37.72 o -13 1 2 111.93 98.70 21.69 o -11 1 2 1221.72 1093.80 27.86 o -7 1 2 10090.55 10223.70 103.69 o -5 1 2 2093.69 2632.80 42.67 o -3 1 2 81665.22 90193.22 1165.36 o 1 1 2 13551.34 14347.86 142.84 o 3 1 2 19952.57 22076.40 205.05 o 5 1 2 8311.52 9299.05 114.52 o 7 1 2 2407.02 2290.82 41.72 o 9 1 2 223.45 252.35 20.83 o 11 1 2 488.42 504.31 42.29 o 13 1 2 1618.97 1802.62 32.23 o 15 1 2 980.62 973.72 31.11 o -14 2 2 107.74 111.99 13.10 o -12 2 2 927.06 879.49 43.32 o -10 2 2 2789.25 2755.29 36.52 o -8 2 2 10944.96 11309.25 116.63 o -6 2 2 6385.17 6791.15 94.02 o -4 2 2 322.98 426.50 16.09 o -2 2 2 267.35 206.09 19.52 o 0 2 2 14897.30 14971.60 286.29 o 2 2 2 85397.83 86944.91 773.15 o 4 2 2 11041.11 12258.35 136.01 o 6 2 2 5312.00 5138.26 78.27 o 8 2 2 66.87 40.83 12.98 o 10 2 2 1247.76 1321.81 36.81 o 12 2 2 266.19 239.78 20.64 o 14 2 2 2037.90 2182.85 50.28 o -15 3 2 99.05 107.67 11.45 o -13 3 2 11.91 10.36 9.99 o -11 3 2 2382.86 2259.83 38.37 o -9 3 2 127.18 117.46 19.02 o -7 3 2 12348.63 12675.98 149.30 o -5 3 2 770.38 824.22 27.64 o -3 3 2 376.29 544.84 29.75 o -1 3 2 404.88 457.83 31.70 o 1 3 2 8925.94 9024.02 111.82 o 3 3 2 12733.21 12070.59 128.77 o 5 3 2 4383.40 5026.08 88.04 o 7 3 2 52.96 18.85 15.79 o 9 3 2 81.53 53.31 22.40 o 11 3 2 2085.87 1962.70 30.79 o 13 3 2 18.13 -13.80 13.80 o 15 3 2 797.65 769.41 35.91 o -14 4 2 7.54 -4.15 10.38 o -12 4 2 215.06 229.47 17.20 o -10 4 2 239.86 261.76 13.42 o -8 4 2 3856.02 3833.41 78.72 o -6 4 2 368.05 289.76 21.60 o -4 4 2 671.51 826.73 39.16 o -2 4 2 62.33 76.95 22.24 o 0 4 2 2501.16 2797.48 96.37 o 2 4 2 14738.27 14771.44 255.76 o 4 4 2 1428.27 1455.88 37.11 o 6 4 2 37.54 54.51 18.51 o 8 4 2 6.89 18.61 19.37 o 10 4 2 1151.42 1195.06 27.94 o 12 4 2 2067.82 2000.38 33.09 o 14 4 2 806.69 794.88 29.36 o -15 5 2 146.97 138.93 22.71 o -13 5 2 239.37 236.72 17.02 o -11 5 2 1432.97 1450.86 39.68 o -9 5 2 219.97 182.72 13.14 o -7 5 2 1657.59 1898.93 53.64 o -5 5 2 1132.06 1182.25 68.28 o -3 5 2 60.63 37.50 10.62 o -1 5 2 6395.74 7190.10 174.81 o 1 5 2 5917.44 7228.37 111.40 o 3 5 2 6596.46 6910.62 101.84 o 5 5 2 2850.91 2803.91 58.83 o 7 5 2 4702.64 4274.95 123.53 o 9 5 2 3.38 -10.00 10.71 o 11 5 2 461.31 431.21 20.40 o 13 5 2 215.05 265.59 21.27 o 15 5 2 754.27 768.61 40.50 o -14 6 2 19.28 18.65 10.33 o -12 6 2 12.44 -7.61 15.53 o -10 6 2 346.08 330.72 19.57 o -8 6 2 58.00 61.06 18.10 o -6 6 2 895.93 1018.34 45.93 o -4 6 2 16.86 9.36 28.65 o -2 6 2 12.08 7.98 25.52 o 0 6 2 4310.37 4841.82 97.33 o 2 6 2 46.66 38.85 13.99 o 4 6 2 39.34 15.94 12.19 o 6 6 2 1654.65 1429.84 55.02 o 8 6 2 1050.63 1124.29 51.44 o 10 6 2 131.96 131.59 18.27 o 12 6 2 172.98 185.04 19.53 o 14 6 2 661.23 612.24 29.80 o -13 7 2 70.16 62.42 20.53 o -11 7 2 39.01 62.51 16.00 o -9 7 2 0.96 -2.18 14.77 o -7 7 2 233.18 241.02 28.61 o -5 7 2 23.02 46.58 22.71 o -3 7 2 1041.34 1073.32 69.73 o -1 7 2 1905.22 1922.31 60.74 o 1 7 2 388.53 313.82 25.79 o 3 7 2 552.00 638.39 47.35 o 5 7 2 1216.89 1206.24 41.45 o 7 7 2 2066.87 1823.27 74.64 o 9 7 2 364.50 359.70 24.58 o 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