#------------------------------------------------------------------------------ #$Date: 2016-04-06 19:48:23 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181916 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/15/2241536.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_2241536 _cell_angle_alpha 90.000 _cell_angle_beta 92.886 _cell_angle_gamma 90.000 _cell_length_a 10.8454 _cell_length_b 9.5675 _cell_length_c 28.8910 _exptl_crystal_F_000 1328.00 _reflns_d_resolution_high 0.7497 _cod_data_source_file bg2579Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 371.50 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2214.75 2172.67 25.99 o 4 0 0 3321.81 3193.16 42.03 o 6 0 0 13718.27 14436.51 175.88 o 8 0 0 1478.63 1395.27 37.18 o 10 0 0 2175.36 2031.65 66.55 o 12 0 0 1481.35 1461.73 46.88 o 14 0 0 16.31 80.30 28.07 o 1 1 0 596.19 512.60 8.86 o 2 1 0 17142.65 18676.70 98.80 o 3 1 0 188.53 150.96 5.58 o 4 1 0 14333.53 15222.95 90.02 o 5 1 0 1370.78 1354.05 20.35 o 6 1 0 173.86 202.59 9.76 o 7 1 0 42.70 47.17 6.16 o 8 1 0 6011.93 5791.88 56.64 o 9 1 0 494.81 469.02 16.53 o 10 1 0 630.68 595.19 19.58 o 11 1 0 10.81 24.69 10.02 o 12 1 0 188.31 229.29 19.51 o 13 1 0 2.98 23.11 11.83 o 14 1 0 736.40 720.67 45.72 o 0 2 0 24903.25 28517.90 204.00 o 1 2 0 200.64 226.13 7.45 o 2 2 0 7031.01 8119.88 64.48 o 3 2 0 2119.42 2335.19 21.79 o 4 2 0 9581.62 9856.07 64.65 o 5 2 0 663.99 616.67 13.55 o 6 2 0 2980.54 2845.36 32.87 o 7 2 0 13.72 17.40 5.44 o 8 2 0 78.27 81.73 11.76 o 9 2 0 256.36 245.69 13.42 o 10 2 0 1901.68 1768.06 42.78 o 11 2 0 782.26 772.35 57.02 o 12 2 0 1043.50 937.56 34.94 o 13 2 0 4.54 8.03 10.96 o 14 2 0 38.36 73.17 13.97 o 1 3 0 7320.88 8031.10 49.95 o 2 3 0 10.65 41.58 3.86 o 3 3 0 31374.57 33184.94 247.59 o 4 3 0 33926.32 35876.29 208.64 o 5 3 0 815.07 967.30 16.37 o 6 3 0 1423.57 1407.79 22.00 o 7 3 0 595.63 644.49 16.31 o 8 3 0 1322.58 1265.33 33.59 o 9 3 0 2297.17 2177.36 46.48 o 10 3 0 539.67 546.27 26.44 o 11 3 0 335.06 320.78 22.62 o 12 3 0 275.44 303.42 23.56 o 13 3 0 62.67 58.88 14.15 o 14 3 0 112.04 146.01 16.67 o 0 4 0 1402.06 1540.03 25.66 o 1 4 0 4434.96 4431.18 34.42 o 2 4 0 1979.65 2036.98 24.96 o 3 4 0 66.55 80.32 6.06 o 4 4 0 2175.96 2003.42 26.03 o 5 4 0 6814.52 6928.19 61.98 o 6 4 0 1406.89 1299.26 31.83 o 7 4 0 3067.57 2763.41 55.42 o 8 4 0 252.60 259.06 18.53 o 9 4 0 256.33 269.68 20.59 o 10 4 0 1227.20 1220.09 37.53 o 11 4 0 590.80 555.31 28.28 o 12 4 0 8.28 19.03 11.46 o 13 4 0 207.13 222.91 22.25 o 1 5 0 7990.23 8842.27 79.95 o 2 5 0 31.06 36.53 5.20 o 3 5 0 3430.85 3470.10 37.52 o 4 5 0 759.70 908.59 31.80 o 5 5 0 1879.75 1890.13 38.04 o 6 5 0 1438.17 1288.05 51.14 o 7 5 0 10209.76 9703.64 105.95 o 8 5 0 592.21 599.02 26.93 o 9 5 0 1968.26 1763.55 44.85 o 10 5 0 58.14 76.53 13.87 o 11 5 0 63.08 56.65 14.10 o 12 5 0 169.21 186.34 20.73 o 13 5 0 358.84 406.40 27.95 o 0 6 0 1748.13 1646.59 33.63 o 1 6 0 3358.35 3134.12 32.41 o 2 6 0 481.56 422.78 13.36 o 3 6 0 54.28 65.78 8.71 o 4 6 0 123.51 125.91 11.73 o 5 6 0 5011.29 4430.96 70.99 o 6 6 0 148.87 154.50 15.88 o 7 6 0 4054.25 3767.78 64.03 o 8 6 0 66.45 69.57 12.35 o 9 6 0 552.04 515.26 27.51 o 10 6 0 206.53 174.60 19.35 o 11 6 0 394.90 408.46 27.96 o 12 6 0 154.49 180.46 20.71 o 1 7 0 2184.67 2003.56 54.92 o 2 7 0 719.45 748.17 23.65 o 3 7 0 4067.02 3744.65 119.91 o 4 7 0 1100.51 1021.93 29.29 o 5 7 0 106.69 112.88 13.30 o 6 7 0 1.21 -2.01 7.20 o 7 7 0 1313.15 1140.28 35.34 o 8 7 0 1.05 16.43 9.39 o 9 7 0 1589.87 1448.53 45.36 o 10 7 0 6.20 14.42 11.79 o 11 7 0 26.73 44.87 14.49 o 12 7 0 3.43 18.53 12.25 o 0 8 0 9.42 1.65 19.36 o 1 8 0 1337.08 1279.88 38.76 o 2 8 0 2200.49 2049.11 41.36 o 3 8 0 75.49 67.34 11.59 o 4 8 0 238.15 261.27 26.40 o 5 8 0 1350.92 1290.60 35.94 o 6 8 0 93.07 113.73 14.10 o 7 8 0 110.16 127.38 15.57 o 8 8 0 13.68 13.71 10.83 o 9 8 0 28.39 13.09 12.02 o 10 8 0 122.81 164.78 20.88 o 11 8 0 691.72 730.88 34.78 o 1 9 0 275.27 289.96 33.32 o 2 9 0 1644.34 1635.38 64.02 o 3 9 0 2568.48 2568.10 96.06 o 4 9 0 336.55 323.27 43.50 o 5 9 0 239.95 232.44 19.11 o 6 9 0 23.55 28.68 10.50 o 7 9 0 239.11 251.30 21.61 o 8 9 0 287.91 268.33 23.17 o 9 9 0 676.44 642.36 33.97 o 10 9 0 160.82 219.50 26.30 o 0 10 0 6082.84 5804.80 178.46 o 1 10 0 931.24 864.77 50.68 o 2 10 0 65.05 53.54 24.62 o 3 10 0 7.02 0.97 18.90 o 4 10 0 251.91 240.98 51.39 o 5 10 0 607.88 557.71 95.28 o 6 10 0 219.99 208.79 25.04 o 7 10 0 45.67 35.74 16.20 o 8 10 0 40.18 71.49 15.37 o 1 11 0 386.87 389.72 44.30 o 2 11 0 720.30 638.24 98.91 o 3 11 0 514.64 368.44 72.04 o 4 11 0 126.88 133.60 33.57 o 5 11 0 56.97 55.23 28.97 o 6 11 0 7.01 27.39 19.01 o 7 11 0 190.26 213.76 42.76 o 0 12 0 958.41 874.28 85.55 o 1 12 0 39.52 25.52 29.15 o 2 12 0 187.20 218.46 41.19 o 3 12 0 31.77 25.97 27.80 o 4 12 0 153.67 135.14 36.27 o -13 0 1 1027.35 899.65 69.49 o -11 0 1 1782.04 1590.97 47.07 o -9 0 1 16.67 19.80 8.60 o -7 0 1 22044.78 21765.59 246.11 o -5 0 1 285.91 248.51 13.03 o -3 0 1 372.59 355.33 21.88 o -1 0 1 17477.40 19967.88 150.84 o 1 0 1 21559.73 24997.19 320.75 o 3 0 1 674.72 952.64 20.59 o 5 0 1 14025.49 14556.29 149.87 o 7 0 1 968.92 952.52 28.66 o 9 0 1 4145.63 3854.44 65.93 o 11 0 1 1112.90 1104.50 38.89 o 13 0 1 12.10 44.58 22.36 o -14 1 1 103.01 132.30 25.52 o -13 1 1 18.64 42.80 12.94 o -12 1 1 166.20 202.32 20.43 o -11 1 1 1314.77 1257.99 32.70 o -10 1 1 1154.91 1080.14 25.91 o -9 1 1 5355.82 5085.66 55.79 o -8 1 1 40.53 44.78 6.75 o -7 1 1 0.27 0.26 3.97 o -6 1 1 19.79 24.22 5.96 o -5 1 1 22102.04 23160.22 132.52 o -4 1 1 862.13 1004.06 15.87 o -3 1 1 12851.15 13867.54 79.70 o -2 1 1 957.98 1108.35 12.45 o -1 1 1 804.77 710.02 10.72 o 0 1 1 4098.33 4821.37 40.55 o 1 1 1 62795.38 69654.36 427.89 o 2 1 1 2005.40 2101.19 21.26 o 3 1 1 220.36 234.65 6.43 o 4 1 1 1501.69 1605.60 19.63 o 5 1 1 1633.61 1498.19 21.26 o 6 1 1 865.57 963.76 18.62 o 7 1 1 8470.69 8247.06 67.03 o 8 1 1 31.57 45.85 8.52 o 9 1 1 43.68 57.66 8.57 o 10 1 1 2.65 2.08 5.57 o 11 1 1 316.10 325.62 29.53 o 12 1 1 10.01 16.30 9.41 o 13 1 1 1026.44 991.32 36.49 o 14 1 1 61.21 105.10 21.74 o -14 2 1 60.70 121.06 28.03 o -13 2 1 388.88 413.77 27.78 o -12 2 1 271.83 327.76 24.41 o -11 2 1 647.65 591.00 26.95 o -10 2 1 28.98 47.32 11.01 o -9 2 1 517.85 527.78 17.63 o -8 2 1 5877.44 5341.01 88.26 o -7 2 1 2271.75 2151.47 30.40 o -6 2 1 483.02 436.30 12.61 o -5 2 1 3479.39 3500.54 34.80 o -4 2 1 127.31 128.15 6.53 o -3 2 1 21726.15 23184.53 124.74 o -2 2 1 55883.36 60368.47 633.14 o -1 2 1 11683.81 12596.10 77.28 o 0 2 1 12995.65 13511.17 77.45 o 1 2 1 4244.58 4742.81 41.05 o 2 2 1 833.04 982.87 17.04 o 3 2 1 11233.68 11938.50 124.66 o 4 2 1 7785.38 8194.83 55.96 o 5 2 1 2709.62 2741.31 29.33 o 6 2 1 432.49 421.76 12.12 o 7 2 1 41.55 63.86 6.99 o 8 2 1 71.01 88.79 15.87 o 9 2 1 3740.04 3562.00 54.19 o 10 2 1 247.08 302.35 20.70 o 11 2 1 1880.16 1628.30 43.20 o 12 2 1 235.45 237.34 20.85 o 13 2 1 217.88 228.20 21.41 o 14 2 1 17.50 54.14 13.43 o -14 3 1 22.02 45.55 14.22 o -13 3 1 17.16 28.64 12.00 o -12 3 1 50.33 61.97 13.93 o -11 3 1 1066.08 995.73 35.16 o -10 3 1 2053.29 1793.88 44.80 o -9 3 1 1327.27 1256.94 35.83 o -8 3 1 863.68 825.93 26.87 o -7 3 1 6.67 3.94 4.17 o -6 3 1 1305.18 1152.13 20.28 o -5 3 1 669.53 658.71 15.91 o -4 3 1 10281.64 10326.65 67.58 o -3 3 1 19365.15 21216.79 117.97 o -2 3 1 1218.87 1424.80 18.99 o -1 3 1 4992.15 5542.84 37.99 o 0 3 1 524.12 406.93 7.82 o 1 3 1 4564.03 5092.32 35.08 o 2 3 1 18337.09 19495.44 186.13 o 3 3 1 272.44 334.78 17.66 o 4 3 1 1544.24 1600.16 25.83 o 5 3 1 3773.88 3791.16 35.21 o 6 3 1 2947.84 3070.02 33.71 o 7 3 1 2430.56 2279.72 41.93 o 8 3 1 1668.68 1645.74 37.72 o 9 3 1 600.00 593.04 24.47 o 10 3 1 18.00 24.76 9.13 o 11 3 1 951.66 923.69 33.38 o 12 3 1 510.73 536.32 30.26 o 13 3 1 174.55 182.59 20.07 o 14 3 1 33.28 98.61 19.38 o -13 4 1 109.08 100.62 16.91 o -12 4 1 614.84 607.36 31.16 o -11 4 1 316.60 327.68 23.41 o -10 4 1 133.39 128.68 15.86 o -9 4 1 683.49 615.92 29.07 o -8 4 1 2204.20 2007.68 43.51 o -7 4 1 510.62 469.47 20.49 o -6 4 1 5801.33 5744.87 70.45 o -5 4 1 4912.02 4709.30 48.73 o -4 4 1 40.70 47.75 5.65 o -3 4 1 9556.54 10333.65 76.81 o -2 4 1 16060.78 17443.27 112.28 o -1 4 1 4176.83 4400.27 35.76 o 0 4 1 1306.37 1281.10 16.24 o 1 4 1 8.78 12.16 3.55 o 2 4 1 9083.84 9344.12 93.43 o 3 4 1 292.80 264.46 12.85 o 4 4 1 4732.85 4751.61 56.26 o 5 4 1 4484.61 4485.30 57.02 o 6 4 1 2456.21 2371.28 42.60 o 7 4 1 1.17 8.26 7.07 o 8 4 1 1428.51 1318.38 35.40 o 9 4 1 824.04 797.84 29.40 o 10 4 1 1169.49 1080.35 35.95 o 11 4 1 287.43 328.22 23.82 o 12 4 1 102.46 109.80 17.01 o 13 4 1 67.66 61.67 14.28 o -13 5 1 12.57 79.56 22.81 o -12 5 1 248.32 284.96 24.70 o -11 5 1 0.28 11.96 11.05 o -10 5 1 756.11 668.20 29.50 o -9 5 1 335.49 366.06 26.84 o -8 5 1 2707.69 2363.39 50.27 o -7 5 1 296.82 375.35 22.47 o -6 5 1 1618.54 1601.92 37.17 o -5 5 1 39.07 46.47 10.03 o -4 5 1 9829.44 9654.74 93.69 o -3 5 1 116.32 160.86 9.14 o -2 5 1 5510.80 5806.12 44.50 o -1 5 1 287.87 346.87 9.61 o 0 5 1 18989.29 19082.54 110.67 o 1 5 1 6416.57 6738.09 49.80 o 2 5 1 5908.87 6163.17 53.41 o 3 5 1 174.37 217.20 12.77 o 4 5 1 1785.81 1758.68 34.16 o 5 5 1 1789.37 1685.05 48.87 o 6 5 1 2733.03 2568.31 46.66 o 7 5 1 1936.15 1933.64 42.98 o 8 5 1 5912.68 5299.32 77.35 o 9 5 1 66.06 69.98 12.71 o 10 5 1 176.33 176.60 18.52 o 11 5 1 322.11 322.36 24.72 o 12 5 1 767.63 709.22 33.55 o 13 5 1 124.54 197.05 21.16 o -12 6 1 614.30 621.40 33.50 o -11 6 1 47.95 48.29 13.06 o -10 6 1 65.80 54.11 13.50 o -9 6 1 244.18 274.59 21.68 o -8 6 1 1127.70 1063.09 34.57 o -7 6 1 822.05 766.32 28.58 o -6 6 1 5376.47 5021.01 71.06 o -5 6 1 2.13 -4.17 6.64 o -4 6 1 462.51 467.43 33.12 o -3 6 1 8.94 7.88 6.13 o -2 6 1 6341.97 6215.17 57.79 o -1 6 1 19.28 32.52 4.52 o 0 6 1 6101.06 5936.45 55.55 o 1 6 1 197.84 202.65 8.52 o 2 6 1 4006.83 3897.12 59.13 o 3 6 1 850.39 886.97 24.75 o 4 6 1 3877.87 3635.38 53.96 o 5 6 1 88.75 116.83 12.67 o 6 6 1 1953.49 1776.52 40.56 o 7 6 1 186.27 210.26 18.44 o 8 6 1 1377.89 1249.42 37.48 o 9 6 1 147.23 136.98 17.06 o 10 6 1 1088.34 1044.86 37.80 o 11 6 1 32.78 52.97 14.57 o 12 6 1 43.70 59.97 13.40 o -12 7 1 79.85 112.50 19.84 o -11 7 1 19.14 44.25 13.79 o -10 7 1 748.75 731.91 34.78 o -9 7 1 167.14 157.13 22.33 o -8 7 1 1600.88 1367.13 40.73 o -7 7 1 133.37 113.97 14.40 o -6 7 1 997.15 931.29 31.43 o -5 7 1 43.88 28.07 9.03 o -4 7 1 3669.90 3618.06 57.03 o -3 7 1 611.54 605.70 22.00 o -2 7 1 13.49 22.59 7.38 o -1 7 1 4959.50 4506.96 61.97 o 0 7 1 1919.09 1840.23 51.55 o 1 7 1 140.49 136.21 12.30 o 2 7 1 9649.26 9421.04 130.59 o 3 7 1 4.55 11.03 5.87 o 4 7 1 20.06 17.48 7.35 o 5 7 1 2.60 9.70 6.91 o 6 7 1 2073.08 1823.27 43.15 o 7 7 1 5.44 4.47 7.96 o 8 7 1 1526.84 1319.53 51.99 o 9 7 1 347.95 339.95 24.79 o 10 7 1 6.32 13.07 11.42 o 11 7 1 22.82 42.80 18.31 o 12 7 1 436.36 482.81 36.25 o -11 8 1 16.30 53.96 16.44 o -10 8 1 19.32 37.82 13.95 o -9 8 1 74.02 93.43 16.52 o -8 8 1 1217.80 1143.81 39.03 o -7 8 1 120.80 135.60 22.81 o -6 8 1 374.83 415.11 25.68 o -5 8 1 42.33 66.39 11.51 o -4 8 1 482.16 430.38 21.93 o -3 8 1 133.10 151.90 15.20 o -2 8 1 4558.59 4398.19 62.76 o -1 8 1 1378.34 1367.70 39.48 o 0 8 1 2288.50 2197.66 66.28 o 1 8 1 0.52 3.19 10.10 o 2 8 1 633.01 608.57 23.04 o 3 8 1 348.56 349.30 20.03 o 4 8 1 7449.58 6639.70 84.41 o 5 8 1 16.89 23.92 9.65 o 6 8 1 0.71 2.75 7.21 o 7 8 1 181.94 177.93 22.90 o 8 8 1 353.99 331.76 29.61 o 9 8 1 112.39 131.33 19.69 o 10 8 1 841.73 739.30 34.54 o 11 8 1 81.52 139.08 24.03 o -10 9 1 823.87 857.20 37.15 o -9 9 1 271.68 322.51 25.97 o -8 9 1 114.18 147.93 18.79 o -7 9 1 4.92 12.69 9.97 o -6 9 1 69.76 91.37 13.96 o -5 9 1 736.77 692.35 34.37 o -4 9 1 1086.41 1056.88 34.09 o -3 9 1 39.03 53.12 14.96 o -2 9 1 0.47 7.09 16.80 o -1 9 1 14.23 25.13 18.41 o 0 9 1 956.28 959.32 50.25 o 1 9 1 182.21 157.17 26.88 o 2 9 1 3208.98 2934.16 65.10 o 3 9 1 464.26 443.58 29.40 o 4 9 1 22.41 32.48 11.51 o 5 9 1 154.56 216.37 18.38 o 6 9 1 1152.59 1000.70 35.02 o 7 9 1 232.96 291.46 23.69 o 8 9 1 215.50 234.91 23.42 o 9 9 1 26.18 28.36 15.34 o 10 9 1 2.83 38.89 25.51 o -8 10 1 301.22 355.03 27.07 o -7 10 1 758.79 686.78 33.34 o -6 10 1 364.97 391.13 34.81 o -5 10 1 114.90 115.93 25.77 o -4 10 1 52.32 80.74 26.88 o -3 10 1 187.26 165.15 29.35 o -2 10 1 1515.64 1347.88 61.00 o -1 10 1 660.26 663.17 45.24 o 0 10 1 384.65 443.38 43.30 o 1 10 1 492.39 485.33 44.12 o 2 10 1 3.09 15.54 19.63 o 3 10 1 360.17 362.08 40.43 o 4 10 1 1067.60 995.94 41.61 o 5 10 1 777.96 687.23 89.23 o 6 10 1 89.39 125.24 20.37 o 7 10 1 68.82 115.19 19.04 o 8 10 1 206.85 267.18 31.80 o -7 11 1 13.59 79.25 23.82 o -6 11 1 2.27 15.07 19.19 o -5 11 1 625.90 578.36 62.36 o -4 11 1 196.26 189.58 70.24 o -3 11 1 21.77 13.35 22.49 o -2 11 1 77.15 67.66 27.09 o -1 11 1 16.92 13.22 32.12 o 0 11 1 195.76 195.17 36.52 o 1 11 1 1247.99 1193.20 64.24 o 2 11 1 57.47 51.50 26.78 o 3 11 1 163.71 183.82 35.58 o 4 11 1 155.94 168.73 34.28 o 5 11 1 300.87 249.05 37.57 o 6 11 1 109.90 115.51 36.32 o 7 11 1 500.93 523.70 46.41 o -4 12 1 30.66 13.67 29.94 o -3 12 1 66.57 57.27 30.73 o -2 12 1 110.79 112.98 34.88 o -1 12 1 745.94 852.01 65.78 o 0 12 1 65.14 67.24 31.92 o 1 12 1 16.69 8.92 27.81 o 2 12 1 220.81 226.54 68.37 o 3 12 1 166.49 98.00 55.01 o 4 12 1 24.92 0.25 25.16 o -14 0 2 920.21 829.11 69.34 o -12 0 2 156.23 139.95 22.04 o -10 0 2 577.16 527.07 26.35 o -8 0 2 7529.88 7075.58 148.56 o -6 0 2 1092.81 1182.24 29.33 o -4 0 2 18862.74 19459.53 157.09 o -2 0 2 14650.44 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