#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:49:16 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181889 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/89/2238993.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_2238993 _cell_angle_alpha 90.000 _cell_angle_beta 90.812 _cell_angle_gamma 90.000 _cell_length_a 5.8934 _cell_length_b 10.6591 _cell_length_c 13.8697 _exptl_crystal_F_000 472.00 _reflns_d_resolution_high 0.6901 _cod_data_source_file cv5440Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Bun5 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 181.05 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_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 21784.57 21091.83 334.50 o 4 0 0 7383.98 7194.73 124.78 o 6 0 0 1226.44 1284.76 38.20 o 8 0 0 20.23 34.63 26.05 o 1 1 0 2438.90 2715.28 29.55 o 2 1 0 1769.82 1867.73 27.94 o 3 1 0 767.92 711.20 13.96 o 4 1 0 867.24 884.98 17.99 o 5 1 0 1307.39 1263.50 24.47 o 6 1 0 538.40 558.35 25.25 o 7 1 0 740.31 810.39 33.18 o 8 1 0 152.03 188.50 22.45 o 0 2 0 29.60 26.88 3.77 o 1 2 0 10602.95 10375.86 116.77 o 2 2 0 204.61 200.85 6.30 o 3 2 0 2980.90 2958.91 39.12 o 4 2 0 225.31 253.26 10.09 o 5 2 0 1712.83 1769.35 29.93 o 6 2 0 339.64 322.81 20.56 o 7 2 0 7.56 1.37 12.05 o 8 2 0 192.97 275.03 24.67 o 1 3 0 0.79 1.53 4.03 o 2 3 0 740.15 726.54 15.33 o 3 3 0 604.25 638.34 10.97 o 4 3 0 6128.90 6169.20 76.90 o 5 3 0 718.44 675.23 21.17 o 6 3 0 1886.59 1884.87 39.42 o 7 3 0 162.69 181.95 17.88 o 8 3 0 1073.38 1158.80 51.18 o 0 4 0 3009.18 3005.76 55.27 o 1 4 0 4467.25 4528.78 55.93 o 2 4 0 1781.29 1834.87 23.30 o 3 4 0 847.75 775.16 23.25 o 4 4 0 371.05 429.59 16.51 o 5 4 0 383.82 370.50 18.06 o 6 4 0 2.82 0.00 10.86 o 7 4 0 28.88 35.35 14.29 o 8 4 0 93.57 108.28 24.08 o 1 5 0 318.59 310.69 13.75 o 2 5 0 3.41 12.78 4.12 o 3 5 0 2241.57 2182.31 38.02 o 4 5 0 245.31 219.41 13.51 o 5 5 0 1073.00 1127.85 32.77 o 6 5 0 107.54 138.87 15.33 o 7 5 0 849.37 887.42 42.16 o 8 5 0 22.83 22.68 24.86 o 0 6 0 8850.11 8411.62 143.95 o 1 6 0 5224.83 5120.31 65.41 o 2 6 0 6877.72 6722.12 83.23 o 3 6 0 1274.64 1248.22 27.03 o 4 6 0 2820.05 2742.87 47.75 o 5 6 0 441.01 434.27 20.70 o 6 6 0 599.65 644.91 26.86 o 7 6 0 433.72 426.22 38.57 o 1 7 0 270.55 286.13 12.08 o 2 7 0 281.76 268.16 11.59 o 3 7 0 2.03 3.51 8.35 o 4 7 0 905.26 920.65 25.88 o 5 7 0 315.28 328.03 19.14 o 6 7 0 1085.55 1088.16 54.16 o 7 7 0 36.63 55.57 31.09 o 0 8 0 2104.08 2080.05 58.29 o 1 8 0 2318.73 2194.45 35.71 o 2 8 0 942.83 913.83 34.37 o 3 8 0 1293.76 1235.51 45.95 o 4 8 0 1106.70 1068.55 29.12 o 5 8 0 66.36 70.59 15.04 o 6 8 0 250.27 186.05 26.40 o 7 8 0 9.29 0.00 22.17 o 1 9 0 237.62 271.92 14.18 o 2 9 0 369.76 330.94 14.96 o 3 9 0 778.68 785.67 25.38 o 4 9 0 22.03 30.32 12.31 o 5 9 0 1370.17 1428.79 44.60 o 6 9 0 384.30 402.00 35.36 o 0 10 0 239.32 243.09 20.63 o 1 10 0 45.43 37.83 9.72 o 2 10 0 304.04 332.73 19.41 o 3 10 0 271.42 277.81 24.59 o 4 10 0 49.49 21.17 15.07 o 5 10 0 44.85 59.54 23.54 o 6 10 0 57.04 4.46 23.38 o 1 11 0 342.53 345.05 17.96 o 2 11 0 109.49 119.46 15.37 o 3 11 0 539.33 540.20 50.81 o 4 11 0 241.05 223.24 28.51 o 5 11 0 379.61 375.27 35.62 o 0 12 0 36.24 49.51 22.76 o 1 12 0 2040.60 2121.29 72.31 o 2 12 0 680.50 671.58 32.63 o 3 12 0 1280.26 1269.45 46.27 o 4 12 0 306.19 270.05 31.35 o 5 12 0 262.72 262.70 33.68 o 1 13 0 186.97 167.30 21.07 o 2 13 0 38.21 25.45 17.14 o 3 13 0 1.34 0.00 17.14 o 4 13 0 145.51 146.16 28.62 o 0 14 0 724.31 745.82 73.64 o 1 14 0 147.11 153.54 22.01 o 2 14 0 711.26 767.26 38.38 o 3 14 0 52.31 49.29 25.57 o 1 15 0 108.62 93.47 29.55 o 2 15 0 35.15 52.85 25.48 o -7 0 1 1437.01 1488.55 58.55 o -5 0 1 3412.51 3231.04 87.84 o -3 0 1 5099.47 5188.97 90.25 o -1 0 1 15818.24 15121.45 238.25 o 1 0 1 1039.46 1194.02 22.16 o 3 0 1 246.11 266.69 13.23 o 5 0 1 365.61 362.95 20.02 o 7 0 1 1914.37 1809.78 64.38 o -8 1 1 8.86 16.14 16.95 o -7 1 1 569.76 640.36 34.17 o -6 1 1 5.65 9.53 9.66 o -5 1 1 1128.95 1144.40 23.22 o -4 1 1 188.62 180.62 9.58 o -3 1 1 741.27 819.79 15.40 o -2 1 1 2235.67 2310.76 30.04 o -1 1 1 48.42 61.08 3.73 o 0 1 1 2310.12 2273.12 34.00 o 1 1 1 957.43 1028.56 12.48 o 2 1 1 8031.73 7932.21 91.79 o 3 1 1 60.62 54.57 5.82 o 4 1 1 4359.86 4333.62 56.52 o 5 1 1 688.83 689.24 17.58 o 6 1 1 151.28 183.03 14.92 o 7 1 1 5.74 0.00 18.65 o 8 1 1 33.37 19.91 20.69 o -8 2 1 356.62 365.63 43.68 o -7 2 1 188.20 192.04 17.62 o -6 2 1 2570.87 2529.51 46.86 o -5 2 1 1415.68 1463.07 32.93 o -4 2 1 1969.87 1959.95 30.25 o -3 2 1 899.79 940.25 16.71 o -2 2 1 3534.57 3582.11 44.42 o -1 2 1 54.24 62.79 4.96 o 0 2 1 754.44 764.79 11.41 o 1 2 1 1393.21 1468.43 18.50 o 2 2 1 6.50 5.73 1.67 o 3 2 1 25.22 15.57 4.17 o 4 2 1 344.46 351.91 11.61 o 5 2 1 197.20 216.53 19.38 o 6 2 1 258.69 249.78 16.93 o 7 2 1 15.49 11.00 12.41 o 8 2 1 264.73 348.43 33.08 o -8 3 1 18.60 17.89 25.89 o -7 3 1 4.40 11.79 12.55 o -6 3 1 172.21 168.78 15.10 o -5 3 1 34.18 33.08 9.64 o -4 3 1 1007.20 933.41 18.21 o -3 3 1 6432.38 6365.36 77.31 o -2 3 1 477.85 525.07 19.75 o -1 3 1 12973.65 12437.98 141.55 o 0 3 1 555.48 547.98 10.48 o 1 3 1 17610.73 16612.16 189.34 o 2 3 1 112.48 80.70 6.35 o 3 3 1 18136.01 17705.90 223.32 o 4 3 1 274.39 248.50 12.12 o 5 3 1 4157.81 4232.38 65.67 o 6 3 1 69.03 70.41 12.80 o 7 3 1 1020.87 1033.48 31.37 o 8 3 1 44.15 39.59 18.48 o -8 4 1 378.46 401.30 50.88 o -7 4 1 579.44 563.99 26.04 o -6 4 1 428.25 417.40 21.12 o -5 4 1 691.67 702.02 22.83 o -4 4 1 815.81 815.61 21.12 o -3 4 1 4452.39 4537.90 75.36 o -2 4 1 1014.69 997.32 16.93 o -1 4 1 4403.74 4498.62 55.61 o 0 4 1 544.43 517.36 14.51 o 1 4 1 6089.37 6613.81 85.90 o 2 4 1 609.10 778.94 18.60 o 3 4 1 40.47 23.37 6.73 o 4 4 1 152.16 134.59 18.39 o 5 4 1 81.99 86.31 15.64 o 6 4 1 378.61 382.84 20.81 o 7 4 1 119.77 140.72 17.15 o 8 4 1 340.17 419.18 44.79 o -8 5 1 112.77 95.00 20.69 o -7 5 1 310.54 342.61 26.19 o -6 5 1 74.98 68.32 13.44 o -5 5 1 214.53 206.94 21.03 o -4 5 1 70.99 78.45 10.44 o -3 5 1 744.67 789.34 19.98 o -2 5 1 2997.29 3165.43 42.71 o -1 5 1 93.93 131.77 7.30 o 0 5 1 5093.53 4980.39 62.42 o 1 5 1 616.54 657.16 16.86 o 2 5 1 4328.02 4277.28 54.52 o 3 5 1 210.02 213.97 11.91 o 4 5 1 1827.44 1816.78 45.88 o 5 5 1 157.68 183.38 14.95 o 6 5 1 910.22 907.36 28.79 o 7 5 1 4.88 11.23 13.91 o 8 5 1 62.42 46.30 23.84 o -7 6 1 644.13 657.81 47.88 o -6 6 1 336.62 351.06 20.83 o -5 6 1 1864.23 1805.41 38.17 o -4 6 1 1019.40 1025.04 26.15 o -3 6 1 1675.75 1691.55 27.15 o -2 6 1 3732.49 3860.24 51.72 o -1 6 1 1112.56 1121.66 30.31 o 0 6 1 73.68 57.53 6.77 o 1 6 1 2.93 8.16 5.26 o 2 6 1 34.76 45.01 6.62 o 3 6 1 342.04 302.02 15.22 o 4 6 1 138.05 132.95 14.66 o 5 6 1 1250.38 1229.53 30.87 o 6 6 1 18.53 18.71 16.21 o 7 6 1 731.67 777.50 36.74 o -7 7 1 364.05 315.35 40.45 o -6 7 1 51.91 32.27 17.03 o -5 7 1 44.48 54.42 17.00 o -4 7 1 352.77 338.23 18.11 o -3 7 1 144.87 138.33 14.05 o -2 7 1 228.28 230.84 11.28 o -1 7 1 151.00 123.26 9.11 o 0 7 1 1474.17 1490.03 26.31 o 1 7 1 1979.21 1922.17 49.73 o 2 7 1 1721.14 1798.88 34.37 o 3 7 1 1386.58 1371.21 30.07 o 4 7 1 917.15 916.95 30.21 o 5 7 1 573.57 549.26 24.50 o 6 7 1 95.93 84.26 18.20 o 7 7 1 7.32 19.85 21.61 o -7 8 1 30.60 0.00 21.37 o -6 8 1 994.66 1049.64 41.39 o -5 8 1 2.99 4.49 12.08 o -4 8 1 2730.78 2767.96 75.35 o -3 8 1 11.11 19.22 10.24 o -2 8 1 2642.42 2620.85 40.70 o -1 8 1 121.34 137.73 10.43 o 0 8 1 1472.99 1491.15 27.85 o 1 8 1 20.83 23.56 7.42 o 2 8 1 261.51 290.49 19.70 o 3 8 1 158.13 188.62 14.41 o 4 8 1 131.87 152.49 14.11 o 5 8 1 272.58 250.49 21.77 o 6 8 1 530.97 516.61 30.66 o 7 8 1 141.66 136.88 29.75 o -6 9 1 33.04 53.07 23.83 o -5 9 1 874.49 866.55 35.40 o -4 9 1 844.42 755.83 28.95 o -3 9 1 787.45 805.84 27.09 o -2 9 1 1619.84 1629.00 30.82 o -1 9 1 3291.85 3256.99 49.16 o 0 9 1 3166.63 3118.91 47.52 o 1 9 1 3655.43 3571.19 52.53 o 2 9 1 2332.28 2352.06 44.50 o 3 9 1 1313.07 1290.98 31.74 o 4 9 1 1939.75 1982.82 49.42 o 5 9 1 720.79 715.84 34.35 o 6 9 1 476.54 487.30 39.70 o -6 10 1 42.17 29.55 24.06 o -5 10 1 597.41 561.02 38.72 o -4 10 1 150.53 145.20 16.97 o -3 10 1 1706.19 1806.80 40.51 o -2 10 1 21.25 15.58 11.02 o -1 10 1 1528.34 1486.18 30.30 o 0 10 1 66.77 69.28 10.27 o 1 10 1 199.59 196.40 13.61 o 2 10 1 0.77 2.40 10.55 o 3 10 1 3.47 8.60 14.23 o 4 10 1 113.12 81.35 18.33 o 5 10 1 197.74 191.19 26.04 o 6 10 1 30.68 40.08 25.41 o -5 11 1 92.85 121.85 26.19 o -4 11 1 2.55 0.00 19.67 o -3 11 1 643.85 571.32 26.39 o -2 11 1 407.22 440.14 27.07 o -1 11 1 1781.85 1814.08 35.64 o 0 11 1 794.22 783.12 23.62 o 1 11 1 1105.63 1116.87 37.03 o 2 11 1 1083.93 1113.75 49.30 o 3 11 1 856.32 843.30 36.00 o 4 11 1 290.20 255.08 24.50 o 5 11 1 478.65 464.57 39.16 o -5 12 1 31.50 15.24 25.12 o -4 12 1 1010.24 1043.91 49.33 o -3 12 1 42.26 53.08 17.90 o -2 12 1 683.48 711.94 29.10 o -1 12 1 33.40 48.01 11.83 o 0 12 1 691.11 710.81 23.96 o 1 12 1 73.27 66.90 14.13 o 2 12 1 0.63 11.13 15.34 o 3 12 1 73.80 58.14 18.78 o 4 12 1 272.50 267.74 25.38 o 5 12 1 455.41 366.42 37.56 o -4 13 1 95.44 143.40 29.82 o -3 13 1 105.19 58.62 23.92 o -2 13 1 3.84 21.22 16.30 o -1 13 1 403.56 439.72 25.25 o 0 13 1 78.71 96.43 14.36 o 1 13 1 263.97 271.32 24.21 o 2 13 1 186.34 177.04 22.40 o 3 13 1 428.03 382.99 29.48 o 4 13 1 112.93 110.78 28.54 o -3 14 1 165.02 104.95 26.57 o -2 14 1 347.48 342.82 32.97 o -1 14 1 28.83 34.84 17.70 o 0 14 1 240.32 249.71 23.61 o 1 14 1 8.50 0.01 16.78 o 2 14 1 29.72 29.47 19.55 o 3 14 1 111.63 96.71 24.03 o -2 15 1 345.38 397.84 44.47 o -1 15 1 10.77 8.88 21.68 o 0 15 1 1151.90 1268.90 64.90 o 1 15 1 43.65 49.93 19.62 o -8 0 2 45.09 9.20 24.72 o -6 0 2 10.88 3.15 12.71 o -4 0 2 447.32 454.01 18.45 o -2 0 2 403.27 347.63 11.52 o 0 0 2 8109.25 7414.84 141.53 o 2 0 2 9810.09 9909.45 160.76 o 4 0 2 6370.08 6306.17 110.63 o 6 0 2 7064.87 7026.34 157.03 o 8 0 2 743.92 794.77 50.26 o -8 1 2 135.48 172.58 26.50 o -7 1 2 505.48 593.58 45.10 o -6 1 2 933.86 1012.05 24.18 o -5 1 2 2420.48 2302.09 36.42 o -4 1 2 2321.47 2269.56 33.84 o -3 1 2 8393.46 8574.97 101.24 o -2 1 2 12337.93 12436.11 141.66 o -1 1 2 8732.68 8847.45 92.82 o 0 1 2 3145.53 3143.29 36.97 o 1 1 2 36.81 36.18 2.76 o 2 1 2 4446.21 4699.84 56.59 o 3 1 2 84.37 88.51 6.03 o 4 1 2 2037.13 2044.93 34.20 o 5 1 2 955.65 953.26 21.17 o 6 1 2 3.35 8.67 10.23 o 7 1 2 83.79 95.65 27.36 o 8 1 2 7.08 0.00 16.19 o -8 2 2 410.21 473.20 35.55 o -7 2 2 554.45 684.16 26.54 o -6 2 2 866.72 888.99 26.11 o -5 2 2 204.24 195.75 11.35 o -4 2 2 509.95 491.22 13.57 o -3 2 2 335.06 368.53 10.02 o -2 2 2 1323.77 1521.90 21.84 o -1 2 2 1498.78 1489.11 20.20 o 0 2 2 8469.62 8885.99 139.88 o 1 2 2 23750.75 22400.88 232.11 o 2 2 2 190.78 227.16 6.49 o 3 2 2 6218.67 6174.08 74.97 o 4 2 2 40.41 33.04 6.10 o 5 2 2 2592.28 2610.15 45.31 o 6 2 2 162.55 171.90 15.30 o 7 2 2 815.20 859.52 29.14 o 8 2 2 58.67 46.16 18.68 o -8 3 2 125.97 112.95 38.33 o -7 3 2 19.25 18.08 13.17 o -6 3 2 875.16 850.89 40.73 o -5 3 2 907.55 896.85 36.25 o -4 3 2 2926.61 2829.77 40.33 o -3 3 2 125.46 121.33 9.45 o -2 3 2 3924.52 3957.59 49.45 o -1 3 2 784.11 817.93 13.66 o 0 3 2 1070.64 1019.77 15.75 o 1 3 2 1028.93 1184.60 17.39 o 2 3 2 2667.29 2946.38 42.81 o 3 3 2 209.71 239.47 11.01 o 4 3 2 289.66 289.14 8.78 o 5 3 2 192.91 179.02 13.53 o 6 3 2 561.64 572.15 23.18 o 7 3 2 66.14 62.37 14.61 o 8 3 2 497.93 438.54 52.34 o -8 4 2 814.31 913.04 72.86 o -7 4 2 5.96 0.00 14.29 o -6 4 2 527.66 522.78 22.03 o -5 4 2 104.34 101.73 11.66 o -4 4 2 1088.88 1069.10 20.28 o -3 4 2 1.59 8.68 4.84 o -2 4 2 9.13 12.52 4.33 o -1 4 2 1050.43 1041.73 17.39 o 0 4 2 273.29 309.21 8.90 o 1 4 2 2428.68 2624.21 34.86 o 2 4 2 3815.47 4007.79 56.89 o 3 4 2 1656.97 1650.65 29.82 o 4 4 2 856.75 820.77 22.02 o 5 4 2 895.87 875.18 24.77 o 6 4 2 759.00 747.95 30.17 o 7 4 2 546.17 568.60 28.23 o 8 4 2 201.78 250.40 47.52 o -8 5 2 1.12 0.00 17.97 o -7 5 2 416.58 389.16 26.88 o -6 5 2 169.99 205.00 22.96 o -5 5 2 2018.45 1957.43 44.22 o -4 5 2 206.14 215.26 16.65 o -3 5 2 7875.18 7865.82 104.82 o -2 5 2 779.79 820.92 16.48 o -1 5 2 6354.98 6081.01 74.64 o 0 5 2 1001.03 1009.16 18.30 o 1 5 2 3519.20 3501.63 46.20 o 2 5 2 309.47 315.94 9.02 o 3 5 2 1150.67 1167.25 24.74 o 4 5 2 937.09 922.26 23.41 o 5 5 2 14.25 12.46 9.87 o 6 5 2 181.74 183.41 18.65 o 7 5 2 206.30 226.58 23.06 o 8 5 2 200.16 151.64 36.20 o -7 6 2 42.29 43.60 17.73 o -6 6 2 61.24 53.68 17.72 o -5 6 2 39.15 46.56 11.58 o -4 6 2 60.69 62.40 10.57 o -3 6 2 70.49 75.65 7.34 o -2 6 2 544.79 479.42 13.78 o -1 6 2 2446.26 2622.17 44.50 o 0 6 2 4248.31 4156.90 54.86 o 1 6 2 2439.00 2478.42 36.13 o 2 6 2 3728.16 3683.87 49.41 o 3 6 2 1266.09 1221.88 26.44 o 4 6 2 3676.99 3467.25 85.89 o 5 6 2 1048.73 965.74 32.98 o 6 6 2 1047.19 1034.54 36.26 o 7 6 2 452.10 426.40 28.84 o -7 7 2 32.25 22.02 18.13 o -6 7 2 777.42 740.39 71.03 o -5 7 2 156.10 163.20 18.54 o -4 7 2 3233.99 3209.79 65.62 o -3 7 2 5.59 6.34 8.22 o -2 7 2 4859.07 4633.73 62.03 o -1 7 2 179.35 177.96 10.41 o 0 7 2 6977.04 6896.11 86.63 o 1 7 2 152.04 152.97 9.80 o 2 7 2 2706.62 2838.99 41.31 o 3 7 2 36.32 36.31 8.99 o 4 7 2 359.11 396.85 32.08 o 5 7 2 2.26 20.89 13.28 o 6 7 2 6.62 14.85 15.95 o 7 7 2 21.83 42.50 19.52 o -7 8 2 830.36 802.25 46.73 o -6 8 2 131.77 117.44 20.62 o -5 8 2 180.41 176.69 20.37 o -4 8 2 453.17 414.34 34.10 o -3 8 2 160.18 171.31 14.33 o -2 8 2 481.95 452.09 15.92 o -1 8 2 162.84 176.96 11.39 o 0 8 2 1089.30 1097.55 23.25 o 1 8 2 558.39 528.51 16.63 o 2 8 2 1672.61 1704.08 32.71 o 3 8 2 1727.46 1771.04 36.17 o 4 8 2 229.58 238.42 19.88 o 5 8 2 1482.89 1414.14 42.17 o 6 8 2 167.42 169.36 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