#------------------------------------------------------------------------------ #$Date: 2016-04-06 17:08:40 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181907 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/07/2240779.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_2240779 _cell_angle_alpha 96.348 _cell_angle_beta 92.846 _cell_angle_gamma 93.246 _cell_length_a 6.3560 _cell_length_b 12.3927 _cell_length_c 14.2084 _exptl_crystal_F_000 488.00 _reflns_d_resolution_high 0.7828 _cod_data_source_file wm5155Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 3136i in P-1 No2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 238.42 _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 1 0 0 332.44 363.50 6.80 o 2 0 0 460.10 496.70 9.21 o 3 0 0 6055.40 5872.89 85.46 o 4 0 0 5868.75 5629.97 122.10 o 5 0 0 6.78 16.80 37.01 o 6 0 0 797.32 740.56 58.07 o 7 0 0 1602.61 1513.38 91.52 o 8 0 0 127.99 131.93 35.98 o -8 1 0 15.12 42.97 25.91 o -7 1 0 15.97 41.07 19.37 o -6 1 0 27.03 28.81 16.30 o -5 1 0 141.59 146.54 24.69 o -4 1 0 21.58 16.18 5.51 o -3 1 0 648.96 700.47 16.64 o -2 1 0 1171.06 1316.53 16.13 o -1 1 0 1.29 -0.37 2.34 o 1 1 0 34.08 35.11 3.45 o 2 1 0 3819.20 3971.22 29.65 o 3 1 0 8.69 10.34 7.38 o 4 1 0 34.80 37.35 8.11 o 5 1 0 0.88 0.13 22.26 o 6 1 0 60.57 28.03 20.59 o 7 1 0 25.08 36.25 16.72 o 8 1 0 17.97 13.35 19.69 o -7 2 0 1118.31 1039.26 72.80 o -6 2 0 47.86 35.93 29.53 o -5 2 0 2282.23 2234.82 49.72 o -4 2 0 1331.82 1190.42 27.23 o -3 2 0 3340.16 3354.30 38.01 o -2 2 0 9.91 10.56 3.85 o -1 2 0 15468.19 15530.08 126.63 o 0 2 0 5843.61 5945.74 57.44 o 1 2 0 51.29 79.97 5.89 o 2 2 0 4251.20 4356.91 69.09 o 3 2 0 2604.64 2674.03 37.57 o 4 2 0 566.70 554.38 47.44 o 5 2 0 1936.90 1988.85 111.92 o 6 2 0 1428.82 1407.06 81.79 o 7 2 0 397.82 415.28 51.24 o -7 3 0 36.49 9.09 14.54 o -6 3 0 73.07 82.02 18.18 o -5 3 0 174.85 192.45 15.18 o -4 3 0 2.98 6.38 6.14 o -3 3 0 10.18 10.32 3.62 o -2 3 0 95.72 110.50 6.03 o -1 3 0 0.23 9.15 4.97 o 0 3 0 49.23 49.35 6.47 o 1 3 0 4.08 1.21 6.49 o 2 3 0 70.32 85.20 7.37 o 3 3 0 82.45 94.77 10.56 o 4 3 0 364.96 397.30 20.80 o 5 3 0 222.18 173.92 28.27 o 6 3 0 0.26 -1.35 15.55 o 7 3 0 164.63 140.66 34.57 o -7 4 0 7.63 -8.94 25.49 o -6 4 0 377.87 378.16 26.84 o -5 4 0 4443.79 4488.58 56.27 o -4 4 0 515.61 507.08 15.89 o -3 4 0 139.29 137.81 8.56 o -2 4 0 5524.97 5673.96 84.68 o -1 4 0 9212.08 8709.04 105.02 o 0 4 0 1626.04 1697.49 40.22 o 1 4 0 1246.11 1259.69 32.24 o 2 4 0 11832.20 11983.83 106.47 o 3 4 0 998.39 973.01 29.12 o 4 4 0 553.89 488.39 24.04 o 5 4 0 1538.15 1579.36 81.57 o 6 4 0 2452.52 2423.82 144.48 o 7 4 0 27.31 -4.93 24.02 o -7 5 0 22.27 14.21 16.32 o -6 5 0 106.48 117.64 15.26 o -5 5 0 3.03 9.26 7.25 o -4 5 0 47.73 46.23 6.93 o -3 5 0 226.21 184.93 9.38 o -2 5 0 881.08 1014.38 36.41 o -1 5 0 17.61 11.63 5.09 o 0 5 0 10.58 19.30 5.32 o 1 5 0 1304.67 1401.33 35.70 o 2 5 0 301.51 297.42 17.35 o 3 5 0 10.28 14.75 8.90 o 4 5 0 132.47 135.70 14.24 o 5 5 0 7.35 41.08 21.66 o 6 5 0 112.25 102.90 27.64 o 7 5 0 49.69 37.95 23.90 o -7 6 0 401.20 396.72 38.89 o -6 6 0 1681.04 1696.10 60.64 o -5 6 0 2563.52 2554.40 61.35 o -4 6 0 368.31 372.95 19.93 o -3 6 0 4550.10 4593.69 58.15 o -2 6 0 7935.91 8114.06 120.53 o -1 6 0 1708.41 1802.48 31.36 o 0 6 0 6615.58 7150.89 84.93 o 1 6 0 7199.82 7369.29 101.52 o 2 6 0 418.70 382.50 18.02 o 3 6 0 915.51 892.52 29.17 o 4 6 0 1696.04 1726.10 44.39 o 5 6 0 1392.38 1454.80 84.23 o 6 6 0 4.43 30.32 20.61 o 7 6 0 386.47 396.79 67.27 o -7 7 0 27.62 30.86 19.27 o -6 7 0 262.40 223.76 24.46 o -5 7 0 17.72 29.12 12.84 o -4 7 0 2.39 -4.16 9.63 o -3 7 0 64.58 67.32 7.65 o -2 7 0 11.21 13.33 3.63 o -1 7 0 10.58 5.50 4.49 o 0 7 0 10.20 14.77 8.52 o 1 7 0 1199.96 1231.77 44.82 o 2 7 0 234.89 246.44 15.04 o 3 7 0 182.84 169.82 13.19 o 4 7 0 239.41 257.55 17.99 o 5 7 0 94.06 107.56 27.69 o 6 7 0 74.40 64.70 27.46 o 7 7 0 20.17 15.22 31.57 o -7 8 0 535.46 510.17 46.65 o -6 8 0 1212.15 1193.73 55.41 o -5 8 0 239.29 236.41 23.28 o -4 8 0 167.18 163.49 18.00 o -3 8 0 4354.41 4328.94 78.22 o -2 8 0 1522.32 1345.88 48.39 o -1 8 0 1221.80 1199.47 27.90 o 0 8 0 4351.46 4108.21 80.77 o 1 8 0 3553.30 3643.36 82.50 o 2 8 0 478.28 532.18 36.64 o 3 8 0 3096.11 2929.91 51.31 o 4 8 0 1901.92 1953.72 71.52 o 5 8 0 140.93 106.39 30.67 o 6 8 0 252.36 308.02 66.10 o -6 9 0 18.45 61.23 18.13 o -5 9 0 59.34 46.10 14.11 o -4 9 0 39.97 39.34 12.96 o -3 9 0 801.55 779.96 34.51 o -2 9 0 580.40 548.37 21.45 o -1 9 0 38.57 40.55 12.58 o 0 9 0 24.21 28.01 11.61 o 1 9 0 98.51 92.72 16.43 o 2 9 0 45.55 29.99 8.78 o 3 9 0 1.37 14.58 12.83 o 4 9 0 397.81 381.19 30.40 o 5 9 0 1.07 3.14 17.54 o 6 9 0 20.14 26.02 18.86 o -6 10 0 30.31 37.00 15.92 o -5 10 0 421.52 428.20 41.43 o -4 10 0 1735.29 1700.35 76.11 o -3 10 0 756.40 725.58 49.06 o -2 10 0 535.20 547.34 20.04 o -1 10 0 2070.42 2084.45 56.01 o 0 10 0 3261.16 3185.23 93.49 o 1 10 0 106.92 104.76 19.23 o 2 10 0 1741.33 1734.92 48.04 o 3 10 0 1370.31 1429.92 64.39 o 4 10 0 693.01 601.42 59.29 o 5 10 0 169.23 225.52 34.25 o -6 11 0 13.40 13.41 17.95 o -5 11 0 0.02 -0.64 16.46 o -4 11 0 79.62 83.78 22.43 o -3 11 0 58.84 57.62 18.86 o -2 11 0 1.44 25.25 17.23 o -1 11 0 23.30 11.67 11.51 o 0 11 0 381.90 383.23 32.71 o 1 11 0 428.78 438.35 35.69 o 2 11 0 11.35 15.69 14.36 o 3 11 0 2.95 -13.08 15.07 o 4 11 0 9.23 52.42 26.14 o 5 11 0 0.40 -33.12 22.08 o -5 12 0 910.37 896.92 62.58 o -4 12 0 688.88 708.06 55.33 o -3 12 0 205.17 153.71 33.65 o -2 12 0 1835.56 1864.19 82.15 o -1 12 0 1782.06 1828.32 79.25 o 0 12 0 37.44 35.37 12.36 o 1 12 0 852.86 899.05 52.05 o 2 12 0 1148.84 1100.40 60.57 o 3 12 0 243.08 309.89 35.10 o 4 12 0 3.57 -17.42 24.96 o -4 13 0 1.04 -6.57 17.87 o -3 13 0 14.19 14.52 20.97 o -2 13 0 7.24 7.16 25.05 o -1 13 0 169.87 114.26 23.77 o 0 13 0 28.38 27.32 16.52 o 1 13 0 6.77 13.75 13.15 o 2 13 0 0.22 -5.99 16.29 o 3 13 0 447.85 454.30 44.14 o 4 13 0 1.73 15.95 22.45 o -4 14 0 28.01 73.20 27.58 o -3 14 0 853.44 1075.17 107.32 o -2 14 0 1162.56 1165.95 72.88 o -1 14 0 269.67 270.77 36.51 o 0 14 0 615.46 665.52 65.02 o 1 14 0 871.01 975.10 98.60 o 2 14 0 443.73 438.79 43.48 o 3 14 0 18.78 10.78 22.56 o -2 15 0 6.16 29.85 36.47 o -1 15 0 2.30 -14.69 23.97 o 0 15 0 16.10 -4.73 19.78 o 1 15 0 7.39 9.09 19.51 o -2 -15 1 535.02 505.49 77.71 o -1 -15 1 17.61 -6.55 58.03 o 0 -15 1 766.17 830.45 62.55 o 1 -15 1 1050.22 1088.94 61.27 o 2 -15 1 1.96 5.83 20.95 o 3 -15 1 111.71 53.11 68.57 o -3 -14 1 15.97 22.27 58.23 o -2 -14 1 4.42 14.19 15.65 o -1 -14 1 27.18 27.08 52.45 o 0 -14 1 0.09 10.41 36.04 o 1 -14 1 23.91 67.84 19.15 o 2 -14 1 1.85 18.36 25.12 o 3 -14 1 87.38 104.79 25.05 o 4 -14 1 46.47 147.38 43.23 o -4 -13 1 335.74 374.18 52.26 o -3 -13 1 977.15 1080.68 66.51 o -2 -13 1 1.48 -2.94 13.37 o -1 -13 1 537.07 542.57 45.90 o 0 -13 1 1708.24 1806.54 102.07 o 1 -13 1 729.86 723.08 52.92 o 2 -13 1 469.33 441.91 43.57 o 3 -13 1 1529.29 1571.52 81.80 o 4 -13 1 570.56 546.88 51.01 o 5 -13 1 144.85 115.67 24.09 o -4 -12 1 13.64 16.13 24.57 o -3 -12 1 109.61 99.78 26.30 o -2 -12 1 157.82 145.91 23.29 o -1 -12 1 18.69 7.07 12.16 o 0 -12 1 0.18 -2.59 12.68 o 1 -12 1 39.85 45.50 24.98 o 2 -12 1 31.28 33.47 17.31 o 3 -12 1 0.83 12.94 18.89 o 4 -12 1 58.26 58.51 21.55 o 5 -12 1 1.31 -25.73 23.63 o -5 -11 1 699.32 732.91 84.49 o -4 -11 1 1325.79 1518.04 95.72 o -3 -11 1 3.18 28.00 15.87 o -2 -11 1 368.77 378.19 34.18 o -1 -11 1 965.70 1051.00 64.09 o 0 -11 1 1751.63 1800.53 65.25 o 1 -11 1 373.62 374.97 24.94 o 2 -11 1 2182.35 2220.04 85.26 o 3 -11 1 1827.34 1776.55 78.41 o 4 -11 1 63.54 21.21 14.99 o 5 -11 1 752.86 828.22 84.57 o 6 -11 1 936.31 959.53 65.48 o -5 -10 1 1.42 12.38 61.96 o -4 -10 1 34.51 77.98 25.43 o -3 -10 1 8.34 11.67 12.50 o -2 -10 1 0.90 1.08 12.90 o -1 -10 1 15.92 26.11 12.89 o 0 -10 1 1578.03 1592.91 41.65 o 1 -10 1 67.73 71.43 11.81 o 2 -10 1 11.28 26.72 14.41 o 3 -10 1 1.21 7.81 16.72 o 4 -10 1 3.35 37.12 18.18 o 5 -10 1 2.56 5.39 23.05 o 6 -10 1 7.07 38.98 17.96 o -6 -9 1 430.75 441.11 46.66 o -5 -9 1 1598.43 1486.78 75.92 o -4 -9 1 230.18 285.36 30.03 o -3 -9 1 642.28 637.43 29.63 o -2 -9 1 2518.75 2275.16 122.30 o -1 -9 1 3265.66 3298.61 66.54 o 0 -9 1 422.47 406.45 20.73 o 1 -9 1 2967.55 2883.15 58.39 o 2 -9 1 3538.94 3323.72 93.36 o 3 -9 1 757.77 794.81 48.64 o 4 -9 1 551.80 544.10 41.26 o 5 -9 1 1635.67 1654.69 74.71 o 6 -9 1 493.95 535.53 39.24 o -6 -8 1 0.26 5.72 27.81 o -5 -8 1 31.81 18.35 18.39 o -4 -8 1 6.00 2.10 10.34 o -3 -8 1 192.29 202.03 16.46 o -2 -8 1 20.20 22.87 12.04 o -1 -8 1 0.18 -6.51 7.12 o 0 -8 1 133.67 133.49 11.67 o 1 -8 1 6.40 10.76 10.67 o 2 -8 1 56.08 47.69 7.08 o 3 -8 1 480.11 394.34 42.38 o 4 -8 1 105.51 83.97 25.22 o 5 -8 1 2.82 20.40 13.31 o 6 -8 1 158.24 160.44 21.89 o 7 -8 1 27.71 41.32 18.50 o -7 -7 1 392.18 340.95 68.54 o -6 -7 1 756.13 858.84 72.41 o -5 -7 1 479.59 506.62 50.69 o -4 -7 1 143.11 153.71 15.06 o -3 -7 1 3550.06 3438.91 58.26 o -2 -7 1 3538.32 3468.39 73.81 o -1 -7 1 12.51 19.89 6.51 o 0 -7 1 5178.83 5211.74 77.10 o 1 -7 1 3007.17 2773.85 61.56 o 2 -7 1 1527.28 1540.61 33.48 o 3 -7 1 2832.54 2694.08 59.15 o 4 -7 1 4602.10 4409.91 104.09 o 5 -7 1 16.53 43.55 15.80 o 6 -7 1 13.87 0.22 11.81 o 7 -7 1 826.48 825.21 57.31 o -7 -6 1 43.52 62.40 33.27 o -6 -6 1 1.99 -5.38 17.92 o -5 -6 1 33.28 20.69 13.37 o -4 -6 1 11.87 37.47 10.29 o -3 -6 1 3.26 5.82 6.78 o -2 -6 1 132.34 122.20 10.96 o -1 -6 1 807.23 817.05 28.40 o 0 -6 1 788.57 863.90 21.67 o 1 -6 1 0.20 6.01 4.99 o 2 -6 1 15.40 17.19 4.94 o 3 -6 1 58.63 53.99 8.46 o 4 -6 1 13.86 18.06 6.46 o 5 -6 1 119.02 125.51 14.47 o 6 -6 1 32.01 48.68 14.44 o 7 -6 1 2.30 -15.13 16.70 o -7 -5 1 557.10 636.32 64.84 o -6 -5 1 381.61 380.75 47.35 o -5 -5 1 19.49 12.42 11.66 o -4 -5 1 3037.53 3087.06 56.94 o -3 -5 1 2716.39 2475.49 47.85 o -2 -5 1 12.38 16.01 11.04 o -1 -5 1 3015.24 3088.76 50.72 o 0 -5 1 4361.02 4493.81 64.21 o 1 -5 1 20133.50 21236.21 196.95 o 2 -5 1 1727.57 1724.27 50.42 o 3 -5 1 7816.36 7590.89 111.24 o 4 -5 1 3379.53 3321.90 49.76 o 5 -5 1 85.55 77.56 11.92 o 6 -5 1 1294.92 1303.94 51.49 o 7 -5 1 819.69 805.61 66.14 o -7 -4 1 44.56 74.86 25.93 o -6 -4 1 66.03 44.24 21.78 o -5 -4 1 74.79 89.27 16.36 o -4 -4 1 157.33 170.92 12.52 o -3 -4 1 30.60 32.31 5.95 o -2 -4 1 526.96 628.56 32.28 o -1 -4 1 662.92 771.12 19.60 o 0 -4 1 143.68 149.57 7.59 o 1 -4 1 4.51 -2.01 5.48 o 2 -4 1 696.99 657.21 15.47 o 3 -4 1 206.10 214.94 11.43 o 4 -4 1 16.17 6.57 3.47 o 5 -4 1 68.70 75.29 8.22 o 6 -4 1 0.59 20.37 11.06 o 7 -4 1 1.47 17.07 45.68 o -7 -3 1 1052.88 1016.98 77.77 o -6 -3 1 279.67 243.05 36.01 o -5 -3 1 4122.09 4088.68 95.23 o -4 -3 1 4742.84 4471.38 89.01 o -3 -3 1 956.16 937.20 26.46 o -2 -3 1 2922.07 3119.15 43.68 o -1 -3 1 11283.39 11375.57 116.27 o 0 -3 1 14570.01 14932.65 128.53 o 1 -3 1 4064.63 4384.90 66.30 o 2 -3 1 7122.75 7145.51 60.30 o 3 -3 1 7424.67 7305.92 57.26 o 4 -3 1 8.55 6.68 6.47 o 5 -3 1 754.57 760.13 26.91 o 6 -3 1 3167.56 3208.81 94.22 o 7 -3 1 250.67 242.74 34.92 o 8 -3 1 14.83 79.82 43.51 o -7 -2 1 76.78 6.09 23.69 o -6 -2 1 116.25 132.01 26.97 o -5 -2 1 13.07 18.08 13.62 o -4 -2 1 130.79 130.45 15.13 o -3 -2 1 220.66 232.43 13.19 o -2 -2 1 1545.29 1636.05 25.71 o -1 -2 1 66.56 60.05 4.58 o 0 -2 1 10.12 10.41 3.32 o 1 -2 1 86.32 90.55 5.74 o 2 -2 1 653.71 706.47 13.51 o 3 -2 1 55.07 60.21 6.26 o 4 -2 1 32.76 42.43 7.51 o 5 -2 1 21.67 34.01 10.71 o 6 -2 1 93.63 57.66 17.79 o 7 -2 1 14.46 -12.17 18.87 o 8 -2 1 67.79 20.96 24.63 o -8 -1 1 350.85 443.13 89.96 o -7 -1 1 16.85 48.75 23.60 o -6 -1 1 760.37 792.30 61.02 o -5 -1 1 2060.59 2018.55 94.60 o -4 -1 1 2161.56 2078.14 59.63 o -3 -1 1 2477.57 2585.34 41.08 o -2 -1 1 3171.16 3222.72 32.85 o -1 -1 1 2837.09 2919.02 23.12 o 1 -1 1 7480.71 7340.09 36.62 o 2 -1 1 8389.54 8657.34 61.43 o 3 -1 1 8.38 7.89 5.00 o 4 -1 1 2075.92 1970.60 51.18 o 5 -1 1 2288.35 2116.74 84.80 o 6 -1 1 896.60 907.79 63.48 o 7 -1 1 116.77 127.49 30.54 o 8 -1 1 519.97 484.43 57.18 o -8 0 1 48.71 105.18 49.65 o -7 0 1 61.48 116.54 45.65 o -6 0 1 28.72 11.93 18.43 o -5 0 1 51.41 39.87 14.47 o -4 0 1 8.91 1.96 8.20 o -3 0 1 167.24 158.78 8.40 o -2 0 1 258.69 267.96 9.08 o -1 0 1 132.74 133.04 4.62 o 1 0 1 38.11 41.19 3.58 o 2 0 1 219.54 237.41 8.15 o 3 0 1 290.54 354.69 14.50 o 4 0 1 11.91 23.98 8.82 o 5 0 1 23.10 24.52 15.78 o 6 0 1 216.17 235.97 34.16 o 7 0 1 107.03 98.04 30.01 o 8 0 1 24.71 39.57 24.64 o -8 1 1 3.67 -4.07 33.70 o -7 1 1 408.07 502.90 52.09 o -6 1 1 2514.34 2528.92 101.44 o -5 1 1 1447.85 1491.14 58.78 o -4 1 1 154.27 186.17 13.31 o -3 1 1 9022.97 9115.37 117.12 o -2 1 1 7755.39 7847.89 67.15 o -1 1 1 2071.32 2249.82 18.35 o 0 1 1 216.80 272.96 21.66 o 1 1 1 56842.93 57343.04 470.52 o 2 1 1 1939.23 2002.80 32.58 o 3 1 1 641.13 640.73 22.05 o 4 1 1 4547.90 4409.13 121.20 o 5 1 1 2213.05 2145.19 129.07 o 6 1 1 5.10 3.34 17.97 o 7 1 1 408.54 452.37 54.18 o 8 1 1 469.76 467.60 59.29 o -8 2 1 19.13 -13.88 33.63 o -7 2 1 0.43 0.24 14.89 o -6 2 1 16.58 -4.12 14.13 o -5 2 1 37.27 41.60 8.90 o -4 2 1 85.16 73.19 7.87 o -3 2 1 300.04 300.00 12.77 o -2 2 1 1118.12 1220.17 17.32 o -1 2 1 120.65 122.02 4.76 o 0 2 1 3.45 9.74 3.55 o 1 2 1 3.96 8.54 5.34 o 2 2 1 955.13 1039.92 26.88 o 3 2 1 398.26 377.41 22.47 o 4 2 1 0.48 2.45 5.76 o 5 2 1 9.27 11.56 13.85 o 6 2 1 187.77 177.09 30.85 o 7 2 1 5.21 8.15 22.15 o -7 3 1 1462.08 1325.28 78.57 o -6 3 1 1590.97 1528.55 65.44 o -5 3 1 16.01 20.69 7.55 o -4 3 1 5573.36 5275.54 65.29 o -3 3 1 3070.73 2944.10 51.62 o -2 3 1 1631.99 1796.80 24.69 o -1 3 1 2736.24 2715.71 27.21 o 0 3 1 9785.87 10236.10 116.51 o 1 3 1 3967.68 4392.10 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