#------------------------------------------------------------------------------ #$Date: 2016-04-06 17:07:28 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181906 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/06/2240637.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_2240637 _cell_angle_alpha 90.000 _cell_angle_beta 108.702 _cell_angle_gamma 90.000 _cell_length_a 23.6380 _cell_length_b 13.6273 _cell_length_c 18.1817 _exptl_crystal_F_000 2400.00 _reflns_d_resolution_high 0.8300 _cod_data_source_file pk2549Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' GVS914a_v2_0m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 463.72 _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, -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 65523.83 80631.42 1228.83 o 4 0 0 10334.10 15961.80 191.63 o 6 0 0 156138.39 166025.64 2133.47 o 8 0 0 7686.36 9401.15 154.28 o 10 0 0 42969.22 49789.44 582.30 o 12 0 0 25273.11 27116.79 351.61 o 14 0 0 672.97 513.84 61.26 o 16 0 0 592.34 542.17 70.56 o 18 0 0 5179.86 5239.53 194.67 o 20 0 0 1114.99 1048.85 100.19 o 22 0 0 972.48 1529.54 224.97 o 24 0 0 136.39 -88.08 149.98 o 26 0 0 651.29 795.12 235.68 o 1 1 0 2693.78 3720.98 69.72 o 3 1 0 739.09 1110.08 22.35 o 5 1 0 16257.76 19133.13 236.29 o 7 1 0 27589.60 34199.14 328.91 o 9 1 0 3946.02 3243.09 59.54 o 11 1 0 655.31 602.89 35.36 o 13 1 0 2777.02 2691.76 65.86 o 15 1 0 2604.51 2674.03 81.95 o 17 1 0 98.46 115.19 38.93 o 19 1 0 215.36 222.52 48.38 o 21 1 0 1388.79 1511.26 115.89 o 23 1 0 493.94 594.76 106.47 o 25 1 0 924.04 1037.32 154.16 o 0 2 0 31892.53 37482.94 412.27 o 2 2 0 561.51 910.09 28.18 o 4 2 0 8994.01 13903.18 132.11 o 6 2 0 1082.22 606.24 27.52 o 8 2 0 248.77 560.41 30.07 o 10 2 0 2542.92 3145.87 66.65 o 12 2 0 99.40 282.48 31.11 o 14 2 0 760.50 447.26 44.41 o 16 2 0 1808.56 1993.23 68.04 o 18 2 0 1123.97 1268.80 64.76 o 20 2 0 2194.65 1882.95 157.11 o 22 2 0 99.48 225.63 75.94 o 24 2 0 14.86 60.52 102.36 o 26 2 0 171.16 114.15 161.63 o 1 3 0 108362.02 128126.84 1045.24 o 3 3 0 45522.74 51299.14 469.92 o 5 3 0 43429.43 45496.87 366.06 o 7 3 0 26269.34 26992.77 250.03 o 9 3 0 50210.56 49061.36 435.18 o 11 3 0 27791.56 27708.31 291.44 o 13 3 0 276.23 312.63 36.79 o 15 3 0 24.01 63.92 33.30 o 17 3 0 1804.10 1660.31 83.93 o 19 3 0 83.62 266.69 61.62 o 21 3 0 1272.63 1383.75 97.56 o 23 3 0 401.12 566.69 83.42 o 25 3 0 332.77 629.86 125.99 o 0 4 0 44150.32 44927.78 506.99 o 2 4 0 5060.89 5649.49 69.75 o 4 4 0 24431.87 31762.10 309.63 o 6 4 0 294.12 385.03 28.44 o 8 4 0 8201.45 9492.16 112.34 o 10 4 0 1217.97 1395.08 45.87 o 12 4 0 1408.01 1350.99 53.99 o 14 4 0 88.68 230.27 45.39 o 16 4 0 4575.15 4105.11 105.29 o 18 4 0 6818.23 6419.40 155.35 o 20 4 0 55.64 -9.76 59.92 o 22 4 0 2.94 19.05 67.98 o 24 4 0 1556.56 1294.31 126.34 o 26 4 0 1880.49 1560.80 166.44 o 1 5 0 7547.12 7029.44 119.51 o 3 5 0 29374.56 29050.44 265.40 o 5 5 0 65020.82 62279.57 540.05 o 7 5 0 23946.61 20579.06 210.64 o 9 5 0 14885.29 14668.83 159.93 o 11 5 0 5988.68 5858.86 181.73 o 13 5 0 5648.42 6235.51 127.34 o 15 5 0 662.55 675.30 59.80 o 17 5 0 488.50 544.73 77.61 o 19 5 0 31.32 131.78 65.58 o 21 5 0 776.54 576.39 84.72 o 23 5 0 738.45 456.36 101.48 o 25 5 0 62.62 58.37 96.15 o 0 6 0 13123.88 7608.04 123.31 o 2 6 0 1416.50 3383.73 61.98 o 4 6 0 9383.29 8211.15 99.98 o 6 6 0 12477.10 12278.34 145.36 o 8 6 0 7398.95 7620.78 111.48 o 10 6 0 261.70 235.91 36.62 o 12 6 0 33.08 -22.29 34.61 o 14 6 0 15601.40 15191.00 229.84 o 16 6 0 9281.67 9063.34 205.81 o 18 6 0 167.80 266.69 74.60 o 20 6 0 2114.31 2110.65 117.81 o 22 6 0 42.53 122.69 76.41 o 24 6 0 266.94 193.86 87.08 o 1 7 0 1198.37 1397.16 48.00 o 3 7 0 1752.80 2731.16 57.23 o 5 7 0 5086.62 7609.37 117.61 o 7 7 0 214.76 483.98 51.83 o 9 7 0 2.76 -3.34 30.41 o 11 7 0 178.49 282.08 42.49 o 13 7 0 309.23 371.36 49.53 o 15 7 0 98.43 156.91 66.83 o 17 7 0 96.99 15.02 68.11 o 19 7 0 1471.15 1352.99 115.88 o 21 7 0 374.66 287.67 82.99 o 23 7 0 437.23 421.46 114.73 o 0 8 0 25159.90 24105.50 357.24 o 2 8 0 11022.49 9820.32 113.43 o 4 8 0 16257.98 14700.91 165.52 o 6 8 0 3409.83 3727.35 96.45 o 8 8 0 35.45 -21.18 31.17 o 10 8 0 511.96 302.36 42.77 o 12 8 0 8070.35 8469.62 149.21 o 14 8 0 5258.38 4561.23 155.31 o 16 8 0 4480.34 3839.06 159.19 o 18 8 0 2111.84 2789.68 152.15 o 20 8 0 566.94 512.09 101.80 o 22 8 0 191.45 130.66 87.63 o 1 9 0 46.34 210.60 51.62 o 3 9 0 7711.27 7609.46 119.89 o 5 9 0 17240.96 16935.11 215.63 o 7 9 0 4189.03 3510.49 86.65 o 9 9 0 783.72 630.60 51.39 o 11 9 0 1843.25 1715.40 85.49 o 13 9 0 275.86 183.91 59.29 o 15 9 0 29.79 -34.49 72.01 o 17 9 0 121.28 159.69 83.18 o 19 9 0 231.46 234.77 96.09 o 21 9 0 105.77 171.19 95.76 o 0 10 0 3366.60 3292.61 123.05 o 2 10 0 9640.77 9027.35 252.80 o 4 10 0 6973.54 7381.90 152.50 o 6 10 0 1560.49 980.45 93.28 o 8 10 0 1857.28 1734.74 73.95 o 10 10 0 1024.04 1129.34 68.75 o 12 10 0 22.35 37.49 54.31 o 14 10 0 43.07 14.15 77.57 o 16 10 0 207.18 57.14 116.48 o 18 10 0 561.41 468.23 100.00 o 20 10 0 776.93 508.74 109.89 o 1 11 0 260.89 292.56 55.59 o 3 11 0 273.41 287.26 56.84 o 5 11 0 11031.24 10673.36 285.79 o 7 11 0 3692.67 3671.71 114.39 o 9 11 0 2432.56 2739.91 108.50 o 11 11 0 9743.03 9369.81 203.80 o 13 11 0 1073.75 1027.72 113.48 o 15 11 0 719.06 665.05 107.72 o 17 11 0 181.32 308.47 101.31 o 19 11 0 1918.63 2156.64 158.75 o 0 12 0 3092.75 2931.67 192.79 o 2 12 0 1144.90 1467.99 108.58 o 4 12 0 454.26 355.88 67.77 o 6 12 0 641.68 578.43 78.14 o 8 12 0 93.28 6.07 56.81 o 10 12 0 79.59 63.02 67.09 o 12 12 0 99.45 19.03 99.03 o 14 12 0 40.67 -83.61 83.61 o 16 12 0 314.49 313.00 104.28 o 18 12 0 114.07 106.61 105.41 o 1 13 0 775.40 577.81 91.83 o 3 13 0 408.89 407.40 89.02 o 5 13 0 2116.65 2255.37 177.99 o 7 13 0 760.55 1229.78 90.89 o 9 13 0 155.73 83.15 79.97 o 11 13 0 616.96 769.38 101.56 o 13 13 0 64.49 -24.20 93.76 o 15 13 0 547.76 531.42 116.78 o 0 14 0 6077.28 6715.12 384.47 o 2 14 0 7626.14 7353.13 216.18 o 4 14 0 2423.96 2661.25 157.38 o 6 14 0 104.94 113.53 90.71 o 8 14 0 443.47 483.84 102.56 o 10 14 0 2784.22 3044.16 157.41 o 12 14 0 527.44 391.69 97.78 o 14 14 0 18.71 -10.04 92.97 o 1 15 0 338.13 426.00 110.46 o 3 15 0 1462.53 1547.49 138.42 o 5 15 0 1186.38 896.47 119.38 o 7 15 0 0.51 -157.03 157.03 o 9 15 0 96.55 136.70 108.11 o 0 16 0 24.03 155.62 156.25 o 2 16 0 22.62 327.05 114.11 o 4 16 0 116.05 122.02 124.04 o 6 16 0 165.46 375.62 153.06 o -27 1 1 3.20 -108.58 137.54 o -25 1 1 64.57 100.52 97.23 o -23 1 1 504.00 622.04 89.16 o -21 1 1 4158.56 4097.60 116.85 o -19 1 1 3898.56 4049.61 122.08 o -17 1 1 2945.25 3566.54 93.70 o -15 1 1 168.99 211.10 35.39 o -13 1 1 88.38 287.83 33.10 o -11 1 1 28417.79 26014.37 254.44 o -9 1 1 79512.27 86016.59 728.91 o -7 1 1 172239.25 190374.31 1556.65 o -5 1 1 34768.90 36381.11 469.50 o -3 1 1 86.74 140.20 12.25 o -1 1 1 5109.36 5390.52 61.90 o 1 1 1 46187.79 55438.29 424.74 o 3 1 1 5649.50 6314.36 61.64 o 5 1 1 1409.16 1626.75 54.33 o 7 1 1 4373.08 3814.86 59.87 o 9 1 1 2970.21 4526.66 87.82 o 11 1 1 7765.04 6955.33 98.46 o 13 1 1 16888.37 14986.73 172.55 o 15 1 1 1598.86 1663.42 61.60 o 17 1 1 6910.07 7176.97 121.48 o 19 1 1 378.63 290.96 51.51 o 21 1 1 3603.76 3527.24 144.80 o 23 1 1 489.23 550.89 116.14 o 25 1 1 608.35 830.21 134.57 o -26 2 1 325.17 194.27 182.70 o -24 2 1 629.47 744.41 98.11 o -22 2 1 51.89 8.15 72.04 o -20 2 1 1002.63 1009.31 79.28 o -18 2 1 2977.07 3376.43 90.10 o -16 2 1 8586.73 8743.71 131.80 o -14 2 1 76.84 163.21 32.87 o -12 2 1 1321.07 1436.99 50.50 o -10 2 1 125.91 110.04 24.48 o -8 2 1 3179.39 3977.68 104.33 o -6 2 1 31687.07 34681.31 330.06 o -4 2 1 336.22 810.48 38.79 o -2 2 1 661.61 910.50 36.90 o 0 2 1 3451.90 5605.84 64.69 o 2 2 1 1486.05 1213.15 26.43 o 4 2 1 148856.34 171776.67 1397.70 o 6 2 1 728.59 1084.00 35.73 o 8 2 1 4540.82 4202.84 66.23 o 10 2 1 2988.85 3542.85 71.89 o 12 2 1 27316.69 29656.31 312.94 o 14 2 1 14122.73 15161.73 178.69 o 16 2 1 25936.26 27326.23 288.17 o 18 2 1 11979.07 13231.59 179.17 o 20 2 1 776.94 871.49 79.32 o 22 2 1 454.14 544.37 87.39 o 24 2 1 1068.84 743.31 127.29 o 26 2 1 247.09 254.59 121.60 o -25 3 1 288.50 249.53 96.55 o -23 3 1 108.41 116.37 77.52 o -21 3 1 32.55 82.62 62.25 o -19 3 1 158.51 251.66 54.30 o -17 3 1 6575.63 6839.42 134.89 o -15 3 1 4659.00 5009.99 95.67 o -13 3 1 5088.96 6026.12 97.44 o -11 3 1 3133.31 4687.56 104.69 o -9 3 1 38.37 195.80 26.15 o -7 3 1 3460.28 4299.97 68.52 o -5 3 1 5704.01 7331.59 87.89 o -3 3 1 82.41 1.25 17.69 o -1 3 1 13409.96 17253.87 156.95 o 1 3 1 3573.60 4526.53 58.21 o 3 3 1 39.01 28.69 13.05 o 5 3 1 64450.27 71844.49 767.40 o 7 3 1 2050.76 1935.64 43.98 o 9 3 1 1715.08 1576.96 45.97 o 11 3 1 28786.24 29009.72 282.72 o 13 3 1 5066.34 4310.74 88.28 o 15 3 1 0.06 10.13 32.55 o 17 3 1 15466.21 14318.62 381.67 o 19 3 1 4005.67 4026.88 128.21 o 21 3 1 363.09 304.02 72.19 o 23 3 1 1349.34 1442.92 154.24 o 25 3 1 35.65 25.02 108.36 o -26 4 1 77.89 3.32 92.36 o -24 4 1 1116.77 1196.35 105.23 o -22 4 1 1419.64 1292.97 98.07 o -20 4 1 1107.14 901.47 81.95 o -18 4 1 1888.21 2282.38 91.05 o -16 4 1 24235.55 25228.12 300.54 o -14 4 1 26585.29 25337.70 318.86 o -12 4 1 18064.15 18589.31 217.18 o -10 4 1 26466.66 26920.65 283.15 o -8 4 1 2720.75 4342.39 66.67 o -6 4 1 66698.58 74539.89 634.30 o -4 4 1 45816.94 45689.19 679.06 o -2 4 1 17568.51 16939.34 161.15 o 0 4 1 77248.77 73177.72 569.62 o 2 4 1 46376.95 46193.62 398.00 o 4 4 1 539.66 248.80 19.69 o 6 4 1 2249.12 1594.98 36.50 o 8 4 1 13579.32 15584.88 177.52 o 10 4 1 7043.90 9737.63 122.14 o 12 4 1 58.77 59.48 27.86 o 14 4 1 1716.15 1893.35 124.11 o 16 4 1 561.32 820.06 79.89 o 18 4 1 3427.47 3798.20 127.90 o 20 4 1 1563.47 1645.51 142.41 o 22 4 1 1162.63 1314.18 117.37 o 24 4 1 716.17 703.46 127.10 o -25 5 1 267.64 91.18 82.30 o -23 5 1 836.58 736.81 93.73 o -21 5 1 947.54 681.85 83.97 o -19 5 1 4020.55 4351.20 138.88 o -17 5 1 963.67 1042.02 68.28 o -15 5 1 5880.78 5705.98 129.94 o -13 5 1 388.22 231.55 45.77 o -11 5 1 40.00 -19.48 40.51 o -9 5 1 915.56 1105.03 52.72 o -7 5 1 57962.93 54766.51 484.88 o -5 5 1 2052.81 3885.50 72.09 o -3 5 1 6723.86 7346.63 88.41 o -1 5 1 21271.87 19497.66 260.57 o 1 5 1 2950.18 2299.95 40.81 o 3 5 1 4237.42 7311.15 89.22 o 5 5 1 7680.91 9584.08 103.14 o 7 5 1 28517.36 29391.52 259.32 o 9 5 1 6516.12 5866.83 86.49 o 11 5 1 1464.99 2256.16 69.76 o 13 5 1 7063.15 7746.71 132.26 o 15 5 1 1195.87 996.72 91.74 o 17 5 1 342.96 296.49 71.50 o 19 5 1 389.02 453.77 72.75 o 21 5 1 2186.67 2249.53 129.47 o 23 5 1 764.83 868.29 99.04 o 25 5 1 145.66 114.80 150.81 o -24 6 1 22.19 9.40 83.74 o -22 6 1 1344.37 1508.91 119.39 o -20 6 1 886.75 980.57 94.07 o -18 6 1 8.53 25.79 67.34 o -16 6 1 231.18 180.34 52.80 o -14 6 1 903.52 678.30 65.21 o -12 6 1 16395.24 14889.06 217.71 o -10 6 1 357.17 214.24 42.18 o -8 6 1 496.81 392.97 34.79 o -6 6 1 444.98 307.96 31.22 o -4 6 1 16252.32 15767.04 163.52 o -2 6 1 1428.47 434.06 26.85 o 0 6 1 27621.15 26841.40 233.49 o 2 6 1 19232.88 19444.10 194.45 o 4 6 1 3714.84 3292.59 51.39 o 6 6 1 965.79 1103.00 45.69 o 8 6 1 102.80 53.05 28.50 o 10 6 1 609.27 973.42 63.52 o 12 6 1 2515.14 2227.75 76.10 o 14 6 1 377.51 329.70 60.58 o 16 6 1 2448.95 2252.10 129.20 o 18 6 1 725.73 703.15 94.58 o 20 6 1 402.12 579.74 93.22 o 22 6 1 2614.72 2373.08 146.37 o 24 6 1 4.93 16.12 82.69 o -23 7 1 2680.05 2654.74 146.97 o -21 7 1 1995.52 1840.79 135.28 o -19 7 1 627.32 997.83 108.58 o -17 7 1 740.03 687.00 95.18 o -15 7 1 4085.99 4925.66 129.30 o -13 7 1 14370.94 14173.50 221.86 o -11 7 1 8659.86 8627.70 167.31 o -9 7 1 7421.37 7721.05 132.36 o -7 7 1 2202.09 1314.56 53.06 o -5 7 1 3846.71 2147.85 47.65 o -3 7 1 2002.49 1697.72 46.41 o -1 7 1 4012.41 2912.44 60.83 o 1 7 1 69.23 20.99 17.81 o 3 7 1 1472.48 2563.93 55.82 o 5 7 1 2283.72 1481.30 68.49 o 7 7 1 19519.94 15749.32 224.74 o 9 7 1 10591.56 8430.07 126.59 o 11 7 1 31030.16 33148.49 363.85 o 13 7 1 2447.05 2755.34 134.40 o 15 7 1 1124.14 1152.93 84.93 o 17 7 1 659.80 1022.72 99.73 o 19 7 1 518.59 771.64 99.90 o 21 7 1 3399.07 3776.79 155.30 o 23 7 1 87.89 89.62 91.33 o -22 8 1 663.56 531.49 98.41 o -20 8 1 2165.02 2270.06 146.36 o -18 8 1 670.84 519.32 91.70 o -16 8 1 1462.61 1408.58 109.66 o -14 8 1 5.76 22.08 51.82 o -12 8 1 2268.65 2750.09 101.17 o -10 8 1 9639.18 10598.52 151.84 o -8 8 1 103.55 89.62 33.70 o -6 8 1 4676.44 4200.94 91.91 o -4 8 1 5717.82 5345.29 84.79 o -2 8 1 34652.65 37811.40 327.77 o 0 8 1 1842.86 1419.74 45.78 o 2 8 1 203.95 385.87 31.98 o 4 8 1 8072.52 9601.70 124.20 o 6 8 1 200.46 477.84 41.37 o 8 8 1 97.72 12.02 32.11 o 10 8 1 1309.13 1418.86 66.60 o 12 8 1 5245.92 4396.76 125.56 o 14 8 1 3017.59 2908.84 119.84 o 16 8 1 7.43 -3.20 69.96 o 18 8 1 833.64 1102.36 107.36 o 20 8 1 721.68 618.59 113.97 o 22 8 1 9.92 -31.04 79.62 o -21 9 1 29.07 28.86 91.60 o -19 9 1 2742.84 3194.30 165.83 o -17 9 1 4356.19 4407.95 282.10 o -15 9 1 23.07 74.79 94.15 o -13 9 1 1399.13 1097.37 81.35 o -11 9 1 2000.49 2016.78 142.31 o -9 9 1 15478.07 14980.56 240.16 o -7 9 1 857.45 921.07 54.70 o -5 9 1 12571.29 11123.78 161.41 o -3 9 1 12744.43 11757.28 164.49 o -1 9 1 108.66 108.69 33.09 o 1 9 1 1353.67 1324.25 54.18 o 3 9 1 380.27 512.86 43.92 o 5 9 1 5036.68 3990.21 105.75 o 7 9 1 1920.36 1458.52 115.00 o 9 9 1 1609.14 1324.94 68.66 o 11 9 1 4798.14 5096.51 138.28 o 13 9 1 41.43 -56.67 56.67 o 15 9 1 484.31 590.81 76.62 o 17 9 1 49.10 52.13 82.33 o 19 9 1 314.84 121.30 89.56 o 21 9 1 196.46 36.42 129.40 o -20 10 1 434.68 287.38 103.53 o -18 10 1 20.55 -14.30 123.35 o -16 10 1 750.61 898.54 109.16 o -14 10 1 5616.58 5949.18 189.03 o -12 10 1 477.42 516.51 64.77 o -10 10 1 68.98 -8.39 50.80 o -8 10 1 281.73 219.78 50.24 o -6 10 1 244.27 128.14 72.89 o -4 10 1 8525.57 8076.25 159.73 o -2 10 1 13326.68 13499.55 212.41 o 0 10 1 11858.09 10427.13 158.29 o 2 10 1 671.61 645.90 60.99 o 4 10 1 1751.19 1848.16 89.80 o 6 10 1 763.77 648.47 56.67 o 8 10 1 89.20 30.16 41.30 o 10 10 1 50.07 39.07 52.97 o 12 10 1 2681.15 2841.24 109.86 o 14 10 1 55.40 32.46 67.05 o 16 10 1 1006.88 826.69 105.87 o 18 10 1 1894.19 2524.36 290.28 o 20 10 1 144.55 99.62 105.47 o -19 11 1 156.69 -24.48 94.15 o -17 11 1 254.65 350.13 105.38 o -15 11 1 497.97 516.83 103.93 o -13 11 1 39.85 71.78 74.59 o -11 11 1 279.60 239.12 62.18 o -9 11 1 0.12 43.84 56.08 o -7 11 1 1082.00 1112.50 83.44 o -5 11 1 7.12 9.48 52.63 o -3 11 1 190.49 356.94 60.26 o -1 11 1 306.68 103.89 62.53 o 1 11 1 60.88 97.52 51.27 o 3 11 1 2394.96 2735.05 105.58 o 5 11 1 1987.87 1999.47 142.86 o 7 11 1 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