#------------------------------------------------------------------------------ #$Date: 2016-04-06 19:46:23 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181915 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/14/2241452.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_2241452 _cell_angle_alpha 113.343 _cell_angle_beta 110.629 _cell_angle_gamma 96.540 _cell_length_a 8.6394 _cell_length_b 12.0694 _cell_length_c 12.2249 _exptl_crystal_F_000 768.00 _reflns_d_resolution_high 0.7301 _cod_data_source_file gk2651Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 287.52 _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' 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 3690.79 3646.49 24.61 o 3 0 0 5863.33 6043.82 39.44 o 4 0 0 619.68 524.64 8.58 o 5 0 0 353.94 334.77 8.44 o 6 0 0 158.31 169.99 10.76 o 7 0 0 209.63 225.39 14.39 o 8 0 0 1424.12 1412.26 31.43 o 9 0 0 407.24 418.44 34.46 o 10 0 0 2354.90 2340.57 177.52 o -10 1 0 4.76 18.72 50.12 o -9 1 0 274.24 251.75 47.59 o -8 1 0 237.90 272.81 18.47 o -7 1 0 2407.11 2351.41 29.62 o -6 1 0 1436.11 1482.52 19.39 o -5 1 0 6002.82 6206.36 41.77 o -4 1 0 18636.72 18637.23 110.07 o -3 1 0 1239.90 1084.99 9.44 o -2 1 0 3570.75 3612.79 23.54 o 1 1 0 392.51 414.80 5.07 o 2 1 0 6529.90 6837.76 48.82 o 3 1 0 74.25 98.50 5.03 o 4 1 0 48.57 45.27 5.65 o 5 1 0 2418.98 2404.78 21.92 o 6 1 0 1231.10 1227.58 21.25 o 7 1 0 934.57 898.20 20.99 o 8 1 0 46.29 55.62 17.50 o 9 1 0 2717.50 2639.37 64.87 o 10 1 0 180.34 257.84 57.74 o -10 2 0 1373.50 1459.51 97.70 o -9 2 0 729.64 746.24 35.50 o -8 2 0 1275.56 1268.48 29.17 o -7 2 0 141.48 165.36 10.97 o -6 2 0 2135.26 2128.06 21.64 o -5 2 0 42938.20 43148.93 250.25 o -4 2 0 13209.83 13114.59 76.39 o -3 2 0 879.87 881.01 7.81 o -2 2 0 227.02 203.76 3.58 o -1 2 0 8822.85 9229.17 59.49 o 0 2 0 3482.75 3632.17 23.21 o 1 2 0 2824.47 2868.28 20.44 o 2 2 0 1872.07 1745.72 17.35 o 3 2 0 1238.31 1222.73 13.84 o 4 2 0 3817.15 3730.20 30.11 o 5 2 0 12944.31 13226.55 99.94 o 6 2 0 158.69 138.01 11.58 o 7 2 0 5458.82 5288.24 50.54 o 8 2 0 299.85 302.74 21.04 o 9 2 0 26.42 31.53 35.91 o 10 2 0 1546.14 1348.52 102.36 o -11 3 0 1219.45 1262.28 137.69 o -10 3 0 2.43 -11.56 43.40 o -9 3 0 6199.62 6005.52 85.47 o -8 3 0 530.48 583.93 16.63 o -7 3 0 67.24 63.91 9.61 o -6 3 0 11691.58 11710.20 78.33 o -5 3 0 11415.19 11425.96 68.12 o -4 3 0 405.87 417.84 6.60 o -3 3 0 1603.75 1642.23 12.07 o -2 3 0 254.71 212.48 3.83 o -1 3 0 1825.86 1857.01 13.59 o 0 3 0 41428.84 44226.32 260.63 o 1 3 0 33710.66 34145.47 212.51 o 2 3 0 1013.16 946.96 11.61 o 3 3 0 497.74 477.82 9.35 o 4 3 0 8051.57 8140.58 56.51 o 5 3 0 2613.33 2624.99 26.99 o 6 3 0 3632.49 3584.33 37.82 o 7 3 0 2233.09 2219.97 33.74 o 8 3 0 675.08 673.82 30.39 o 9 3 0 540.54 632.31 44.64 o -11 4 0 15.30 -122.14 122.14 o -10 4 0 1713.31 1752.63 69.03 o -9 4 0 1608.60 1671.32 52.97 o -8 4 0 18.33 28.09 12.76 o -7 4 0 554.68 533.60 12.95 o -6 4 0 3.16 16.17 7.14 o -5 4 0 457.86 462.00 8.62 o -4 4 0 4867.35 4887.90 31.29 o -3 4 0 4071.71 3777.45 25.49 o -2 4 0 294.43 341.11 4.98 o -1 4 0 1133.52 1043.44 16.54 o 0 4 0 14850.34 13863.05 87.76 o 1 4 0 4277.52 3827.04 26.98 o 2 4 0 4872.59 4946.29 33.98 o 3 4 0 444.86 426.68 9.07 o 4 4 0 995.29 949.15 15.62 o 5 4 0 1552.36 1524.52 22.36 o 6 4 0 2665.97 2651.10 34.79 o 7 4 0 23.24 35.02 17.13 o 8 4 0 200.61 208.09 28.88 o 9 4 0 1.13 64.41 58.84 o -11 5 0 1.09 34.82 61.07 o -10 5 0 98.27 148.96 38.83 o -9 5 0 167.76 96.32 27.84 o -8 5 0 15.49 17.54 13.67 o -7 5 0 430.11 390.17 10.98 o -6 5 0 916.57 856.20 13.31 o -5 5 0 3286.35 3212.51 23.36 o -4 5 0 39056.41 40529.86 247.46 o -3 5 0 8458.13 8529.80 56.03 o -2 5 0 429.36 420.46 7.48 o -1 5 0 11368.94 11765.77 82.97 o 0 5 0 5.73 46.63 3.69 o 1 5 0 821.05 833.31 9.60 o 2 5 0 1658.19 1635.74 15.65 o 3 5 0 1396.52 1431.18 16.38 o 4 5 0 116.88 109.98 9.40 o 5 5 0 612.42 609.19 17.13 o 6 5 0 693.23 729.90 19.80 o 7 5 0 30.07 26.79 22.39 o 8 5 0 446.83 488.25 55.40 o -11 6 0 223.26 239.45 105.62 o -10 6 0 519.06 605.65 44.44 o -9 6 0 385.51 379.71 29.21 o -8 6 0 2301.15 2331.96 31.40 o -7 6 0 258.52 265.58 10.91 o -6 6 0 27.65 18.19 7.72 o -5 6 0 12759.60 12820.40 84.07 o -4 6 0 16316.11 16493.11 105.02 o -3 6 0 524.47 507.22 7.58 o -2 6 0 1908.35 1959.15 17.17 o -1 6 0 317.92 312.90 5.80 o 0 6 0 75.32 86.04 4.42 o 1 6 0 489.12 494.97 9.34 o 2 6 0 3050.38 3060.31 25.61 o 3 6 0 68.47 66.36 10.34 o 4 6 0 35.73 31.86 9.81 o 5 6 0 5918.19 5992.79 53.51 o 6 6 0 1003.92 1014.60 28.61 o 7 6 0 2435.28 2400.16 65.92 o 8 6 0 1494.89 1425.78 60.88 o -10 7 0 260.71 405.80 69.01 o -9 7 0 5932.72 6141.33 92.40 o -8 7 0 4647.51 4674.94 57.36 o -7 7 0 992.31 1013.98 21.48 o -6 7 0 41.96 39.70 8.92 o -5 7 0 981.26 1029.52 13.06 o -4 7 0 235.10 249.45 6.51 o -3 7 0 113.96 127.62 4.88 o -2 7 0 753.30 750.84 11.70 o -1 7 0 291.38 322.65 7.82 o 0 7 0 1302.53 1325.90 16.30 o 1 7 0 12969.24 12949.97 90.09 o 2 7 0 1657.05 1674.89 17.92 o 3 7 0 1057.42 1041.06 15.41 o 4 7 0 3.10 -0.85 12.23 o 5 7 0 234.13 243.13 17.34 o 6 7 0 2202.26 2131.48 46.96 o 7 7 0 4714.93 4674.81 90.82 o -10 8 0 1393.69 1376.49 60.29 o -9 8 0 3036.35 3026.25 75.97 o -8 8 0 23.63 24.65 18.45 o -7 8 0 393.34 387.72 13.64 o -6 8 0 403.32 416.89 11.14 o -5 8 0 22.49 29.85 6.90 o -4 8 0 2901.96 2772.97 21.64 o -3 8 0 7263.80 7299.28 51.38 o -2 8 0 994.89 977.46 15.08 o -1 8 0 1097.76 1079.81 15.83 o 0 8 0 6790.31 6995.31 56.01 o 1 8 0 6170.51 6208.34 63.57 o 2 8 0 2196.44 2291.78 25.86 o 3 8 0 4415.40 4566.45 38.52 o 4 8 0 502.16 485.05 19.44 o 5 8 0 339.19 353.81 26.16 o 6 8 0 297.80 328.26 32.46 o 7 8 0 436.84 424.31 48.59 o -10 9 0 287.85 292.88 47.35 o -9 9 0 162.25 155.13 31.34 o -8 9 0 86.55 49.62 20.49 o -7 9 0 845.54 831.84 22.14 o -6 9 0 17.84 19.72 9.33 o -5 9 0 1189.34 1153.10 15.27 o -4 9 0 16800.63 17065.37 113.19 o -3 9 0 8820.35 8899.94 66.62 o -2 9 0 2077.30 2020.54 21.97 o -1 9 0 387.73 397.31 12.01 o 0 9 0 4048.78 4030.09 38.96 o 1 9 0 10.19 14.63 9.41 o 2 9 0 5564.62 5499.33 46.07 o 3 9 0 123.36 122.14 19.78 o 4 9 0 79.87 88.79 22.83 o 5 9 0 17.52 -1.38 30.64 o 6 9 0 1597.54 1541.35 58.35 o -10 10 0 11.52 -43.66 48.29 o -9 10 0 771.76 780.90 43.73 o -8 10 0 5497.71 5508.14 72.14 o -7 10 0 853.40 861.02 25.33 o -6 10 0 76.17 77.98 10.75 o -5 10 0 2885.61 2857.75 26.75 o -4 10 0 5969.69 6044.81 50.83 o -3 10 0 13.51 27.95 10.98 o -2 10 0 3101.20 3102.65 33.35 o -1 10 0 775.13 757.64 21.00 o 0 10 0 4.15 11.15 11.80 o 1 10 0 8.46 -4.09 15.95 o 2 10 0 165.31 160.86 23.19 o 3 10 0 14.60 12.22 23.95 o 4 10 0 0.95 30.16 32.30 o 5 10 0 350.93 284.88 50.67 o -9 11 0 3570.56 3376.52 110.56 o -8 11 0 6581.51 6427.07 91.14 o -7 11 0 163.15 138.40 19.92 o -6 11 0 210.42 227.55 22.79 o -5 11 0 1462.95 1424.19 22.99 o -4 11 0 0.12 -10.98 10.98 o -3 11 0 395.24 425.17 12.01 o -2 11 0 6.39 7.53 9.77 o -1 11 0 188.03 207.14 16.85 o 0 11 0 261.26 273.51 20.11 o 1 11 0 2461.60 2380.56 45.63 o 2 11 0 893.52 904.20 40.08 o 3 11 0 2707.58 2685.03 78.55 o 4 11 0 829.51 900.48 56.86 o -9 12 0 2507.38 2410.86 204.31 o -8 12 0 87.28 132.91 35.26 o -7 12 0 1028.81 1022.66 31.68 o -6 12 0 19.66 10.40 17.31 o -5 12 0 612.66 607.75 20.05 o -4 12 0 418.53 415.82 20.60 o -3 12 0 4039.34 4006.76 62.57 o -2 12 0 1025.16 996.57 38.81 o -1 12 0 296.83 287.77 27.76 o 0 12 0 475.45 541.21 81.92 o 1 12 0 1531.07 1492.87 68.83 o 2 12 0 1544.04 1560.80 80.36 o 3 12 0 4411.74 4545.04 131.53 o -8 13 0 41.97 61.29 127.03 o -7 13 0 369.41 369.95 59.81 o -6 13 0 251.12 285.81 29.96 o -5 13 0 193.53 208.46 22.33 o -4 13 0 3452.20 3360.90 71.98 o -3 13 0 3823.28 3792.88 108.98 o -2 13 0 788.27 847.50 64.11 o -1 13 0 1780.51 1782.03 75.59 o 0 13 0 45.32 42.52 50.58 o 1 13 0 232.03 224.87 49.15 o 2 13 0 1988.67 2032.31 153.09 o -7 14 0 1887.82 1972.57 134.72 o -6 14 0 44.78 -25.62 73.48 o -5 14 0 27.60 50.96 36.06 o -4 14 0 1327.90 1261.35 65.49 o -3 14 0 102.21 173.59 41.49 o -2 14 0 2820.38 2600.83 87.92 o -1 14 0 229.52 334.63 128.70 o 0 14 0 67.01 93.02 55.46 o -4 15 0 167.62 262.58 97.71 o -3 15 0 196.36 244.71 53.29 o -2 15 0 3.62 0.14 117.70 o 1 -15 1 90.02 86.64 52.99 o 2 -15 1 21.09 -43.00 132.20 o 3 -15 1 17.64 60.24 56.15 o 4 -15 1 246.80 283.44 74.43 o 5 -15 1 211.07 222.16 80.08 o -1 -14 1 75.37 8.36 84.97 o 0 -14 1 48.87 -68.61 68.61 o 1 -14 1 17.74 -27.19 44.36 o 2 -14 1 651.00 597.17 39.07 o 3 -14 1 692.48 683.46 36.41 o 4 -14 1 5812.26 5950.20 175.54 o 5 -14 1 450.37 310.29 54.78 o 6 -14 1 4.10 -98.72 100.82 o 7 -14 1 951.12 858.41 143.46 o -3 -13 1 194.96 259.17 86.79 o -2 -13 1 780.94 660.40 99.36 o -1 -13 1 154.47 141.97 44.12 o 0 -13 1 1344.92 1280.90 102.80 o 1 -13 1 19.11 53.96 30.67 o 2 -13 1 339.51 360.21 35.90 o 3 -13 1 5852.29 5641.85 84.08 o 4 -13 1 2831.04 2766.12 67.16 o 5 -13 1 42.97 46.83 40.91 o 6 -13 1 0.39 -24.71 38.88 o 7 -13 1 8.91 5.74 41.67 o 8 -13 1 141.77 180.06 124.81 o -4 -12 1 1.40 78.59 57.06 o -3 -12 1 627.75 640.70 47.59 o -2 -12 1 176.46 231.80 36.46 o -1 -12 1 10592.93 10853.12 151.43 o 0 -12 1 3729.95 3835.03 102.44 o 1 -12 1 13.79 12.56 21.57 o 2 -12 1 1297.95 1311.86 44.89 o 3 -12 1 2631.76 2524.71 30.67 o 4 -12 1 6.39 17.18 12.48 o 5 -12 1 84.51 66.72 24.39 o 6 -12 1 1.33 11.20 26.73 o 7 -12 1 349.97 362.78 37.46 o 8 -12 1 166.70 254.95 111.60 o 9 -12 1 1579.54 1782.83 167.00 o -5 -11 1 1284.37 1264.80 65.69 o -4 -11 1 81.80 -20.64 41.84 o -3 -11 1 0.02 -35.95 35.95 o -2 -11 1 3795.52 3691.81 56.78 o -1 -11 1 8419.42 8426.49 83.38 o 0 -11 1 209.39 198.47 14.38 o 1 -11 1 910.14 897.83 26.67 o 2 -11 1 1.76 1.59 11.33 o 3 -11 1 140.41 138.77 8.87 o 4 -11 1 396.94 429.65 11.72 o 5 -11 1 1964.67 1971.43 21.14 o 6 -11 1 2.78 4.72 9.09 o 7 -11 1 83.88 104.80 15.81 o 8 -11 1 3113.27 3186.88 66.09 o 9 -11 1 1273.46 1234.22 81.93 o -6 -10 1 4316.17 4388.55 134.28 o -5 -10 1 3593.67 3573.49 80.80 o -4 -10 1 58.02 2.84 25.60 o -3 -10 1 313.04 305.10 19.87 o -2 -10 1 563.36 587.91 21.41 o -1 -10 1 239.66 218.54 13.81 o 0 -10 1 1228.08 1188.87 20.76 o 1 -10 1 43.64 24.18 11.86 o 2 -10 1 97.97 101.49 7.53 o 3 -10 1 718.46 747.11 15.28 o 4 -10 1 9084.97 9052.83 66.94 o 5 -10 1 1150.00 1173.60 15.01 o 6 -10 1 770.01 754.35 14.41 o 7 -10 1 19.91 28.41 14.98 o 8 -10 1 580.76 547.73 25.35 o 9 -10 1 577.13 548.11 39.69 o -7 -9 1 590.89 572.51 55.02 o -6 -9 1 3182.00 3148.68 69.31 o -5 -9 1 125.34 173.18 25.56 o -4 -9 1 1124.53 1083.45 30.59 o -3 -9 1 18.48 32.92 10.92 o -2 -9 1 0.21 17.62 10.84 o -1 -9 1 3966.81 3978.57 34.87 o 0 -9 1 14238.24 14495.79 111.89 o 1 -9 1 1279.87 1240.41 15.40 o 2 -9 1 15.58 25.73 5.82 o 3 -9 1 7308.15 7364.10 53.08 o 4 -9 1 9029.83 9130.44 61.30 o 5 -9 1 114.34 130.63 7.07 o 6 -9 1 5580.60 5473.40 41.47 o 7 -9 1 283.73 294.27 14.14 o 8 -9 1 224.95 213.35 29.68 o 9 -9 1 345.11 374.55 42.49 o 10 -9 1 0.09 10.00 60.46 o -7 -8 1 92.18 122.46 57.60 o -6 -8 1 14.40 -5.01 34.35 o -5 -8 1 71.55 85.36 20.87 o -4 -8 1 87.72 100.40 12.94 o -3 -8 1 5.39 8.99 9.57 o -2 -8 1 1051.86 1047.33 17.88 o -1 -8 1 19293.84 19765.77 139.78 o 0 -8 1 14856.12 15056.39 108.22 o 1 -8 1 667.05 657.64 10.27 o 2 -8 1 256.22 273.24 7.05 o 3 -8 1 2646.51 2588.47 20.39 o 4 -8 1 149.81 146.06 5.40 o 5 -8 1 5234.06 5111.98 33.77 o 6 -8 1 2850.59 2792.48 24.54 o 7 -8 1 980.19 958.03 18.69 o 8 -8 1 16.05 19.71 20.19 o 9 -8 1 1927.55 1783.09 68.65 o 10 -8 1 40.33 25.21 59.59 o -8 -7 1 110.91 147.24 55.91 o -7 -7 1 133.23 155.52 30.95 o -6 -7 1 584.93 577.87 26.62 o -5 -7 1 9208.48 9279.68 77.28 o -4 -7 1 6441.93 6470.66 49.48 o -3 -7 1 245.43 258.78 9.09 o -2 -7 1 6199.28 6172.72 51.28 o -1 -7 1 9890.40 9916.70 70.28 o 0 -7 1 1.26 11.50 6.35 o 1 -7 1 1766.18 1607.92 16.11 o 2 -7 1 16.11 13.11 3.39 o 3 -7 1 188.88 176.66 7.22 o 4 -7 1 0.01 2.47 4.38 o 5 -7 1 104.34 93.96 6.11 o 6 -7 1 88.79 77.97 8.24 o 7 -7 1 555.56 580.81 15.09 o 8 -7 1 636.92 634.86 22.21 o 9 -7 1 1355.14 1384.79 54.91 o 10 -7 1 2277.35 2556.37 109.62 o -8 -6 1 137.77 191.13 43.94 o -7 -6 1 242.73 300.10 28.33 o -6 -6 1 6139.02 6140.53 58.53 o -5 -6 1 11295.28 11524.46 88.85 o -4 -6 1 177.73 186.93 9.35 o -3 -6 1 1736.98 1747.94 20.17 o -2 -6 1 1734.08 1716.67 17.62 o -1 -6 1 1197.51 1254.05 13.38 o 0 -6 1 3050.95 3400.74 27.26 o 1 -6 1 5.86 21.65 3.53 o 2 -6 1 6.68 19.74 2.79 o 3 -6 1 65.43 58.48 3.37 o 4 -6 1 15193.16 15833.83 96.02 o 5 -6 1 5171.96 5251.55 37.38 o 6 -6 1 4323.61 4337.23 34.66 o 7 -6 1 1701.65 1704.36 21.54 o 8 -6 1 35.40 25.33 18.45 o 9 -6 1 735.43 700.45 39.16 o 10 -6 1 2820.96 2764.57 115.78 o -9 -5 1 2338.75 2288.14 100.63 o -8 -5 1 92.16 47.99 29.85 o -7 -5 1 512.84 526.90 20.82 o -6 -5 1 4826.68 4871.54 46.81 o -5 -5 1 648.44 661.19 15.49 o -4 -5 1 1717.30 1712.97 19.43 o -3 -5 1 0.99 -5.92 5.92 o -2 -5 1 184.66 194.32 5.25 o -1 -5 1 769.50 869.96 9.66 o 0 -5 1 7068.34 6709.10 45.33 o 1 -5 1 7510.78 7485.31 45.78 o 2 -5 1 1424.61 1338.39 10.23 o 3 -5 1 1896.81 1784.66 14.07 o 4 -5 1 11096.21 10800.51 72.01 o 5 -5 1 1348.69 1280.48 13.44 o 6 -5 1 18825.58 19310.18 125.03 o 7 -5 1 1045.27 1025.07 18.06 o 8 -5 1 293.25 314.60 19.11 o 9 -5 1 752.88 758.39 40.02 o 10 -5 1 86.40 109.34 59.21 o -9 -4 1 141.33 163.82 48.06 o -8 -4 1 833.96 871.95 28.54 o -7 -4 1 36.26 46.72 15.63 o -6 -4 1 15.43 16.32 12.23 o -5 -4 1 136.04 163.04 9.72 o -4 -4 1 8768.18 8999.02 65.62 o -3 -4 1 975.10 883.40 12.70 o -2 -4 1 863.02 893.52 10.74 o -1 -4 1 7463.62 6772.06 44.45 o 0 -4 1 16306.98 15621.31 136.63 o 1 -4 1 152.50 219.21 3.42 o 2 -4 1 4155.65 4083.54 27.03 o 3 -4 1 240.46 254.31 5.27 o 4 -4 1 521.77 486.08 9.27 o 5 -4 1 8178.93 8056.73 51.62 o 6 -4 1 833.08 809.10 14.00 o 7 -4 1 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