#------------------------------------------------------------------------------ #$Date: 2016-04-06 19:39:57 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181912 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/11/2241103.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_2241103 _cell_angle_alpha 93.521 _cell_angle_beta 112.914 _cell_angle_gamma 115.976 _cell_length_a 8.6205 _cell_length_b 9.2129 _cell_length_c 9.4257 _exptl_crystal_F_000 376.00 _reflns_d_resolution_high 0.7102 _cod_data_source_file lh57881sup2.hkl _cod_data_source_block 1 #BEGIN Tags that were not found in dictionaries: _shelx_title ' 10061010' _shelx_refln_list_code 4 _shelx_f_calc_maximum 145.08 _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 0 588.98 668.13 3.65 o 3 0 0 742.41 716.92 6.74 o 4 0 0 4066.26 3941.76 48.70 o 5 0 0 2850.16 2867.80 21.92 o 6 0 0 592.76 589.22 8.25 o 7 0 0 38.26 27.61 3.34 o 8 0 0 1098.41 1102.86 22.65 o 9 0 0 368.41 367.32 13.08 o -10 1 0 74.98 74.58 5.08 o -9 1 0 65.98 60.38 4.88 o -8 1 0 279.92 268.04 9.30 o -7 1 0 2020.48 1951.87 25.78 o -6 1 0 4.43 5.97 1.11 o -5 1 0 2051.06 1999.38 17.91 o -4 1 0 610.71 632.92 8.31 o -3 1 0 1458.27 1591.35 10.12 o -2 1 0 2422.57 2489.35 27.93 o 1 1 0 204.45 218.00 3.81 o 2 1 0 3575.45 3748.49 30.41 o 3 1 0 3046.89 3039.39 38.73 o 4 1 0 307.14 284.16 4.98 o 5 1 0 258.30 234.00 5.17 o 6 1 0 410.61 410.48 7.47 o 7 1 0 3002.51 3039.59 45.07 o 8 1 0 510.31 524.31 13.33 o 9 1 0 9.58 5.29 4.17 o -10 2 0 48.96 41.19 7.47 o -9 2 0 1648.63 1644.31 28.03 o -8 2 0 2148.02 2077.13 26.83 o -7 2 0 36.02 39.92 1.94 o -6 2 0 121.49 120.95 4.25 o -5 2 0 5578.75 5837.85 58.17 o -4 2 0 6771.51 7167.00 98.21 o -3 2 0 2.56 5.45 0.71 o -2 2 0 58.99 68.15 0.77 o -1 2 0 212.06 214.16 1.42 o 0 2 0 8620.10 8567.33 60.89 o 1 2 0 184.80 181.61 2.56 o 2 2 0 105.15 131.35 2.95 o 3 2 0 484.14 448.23 5.65 o 4 2 0 1324.29 1291.62 26.74 o 5 2 0 74.02 75.27 3.33 o 6 2 0 424.64 415.43 9.93 o 7 2 0 6.00 5.98 2.75 o 8 2 0 457.63 465.60 12.98 o -10 3 0 305.86 294.81 6.65 o -9 3 0 379.28 380.19 5.55 o -8 3 0 1.99 2.87 1.33 o -7 3 0 64.84 64.51 2.38 o -6 3 0 4538.70 4563.72 66.63 o -5 3 0 1415.24 1342.55 23.32 o -4 3 0 206.14 226.01 2.82 o -3 3 0 4660.23 4909.52 31.85 o -2 3 0 5088.44 5134.32 33.16 o -1 3 0 3251.18 3207.81 17.12 o 0 3 0 146.13 153.82 1.95 o 1 3 0 6.84 14.17 0.92 o 2 3 0 7386.42 7658.32 109.55 o 3 3 0 5467.67 5498.47 89.58 o 4 3 0 65.13 66.85 3.80 o 5 3 0 7.95 8.69 2.64 o 6 3 0 1300.75 1325.63 18.64 o 7 3 0 843.15 849.08 16.88 o 8 3 0 15.30 5.56 4.28 o -10 4 0 91.31 79.74 14.17 o -9 4 0 683.79 676.12 10.88 o -8 4 0 39.44 33.52 2.21 o -7 4 0 730.23 712.33 8.27 o -6 4 0 62.56 73.76 2.42 o -5 4 0 1344.15 1294.58 8.66 o -4 4 0 15.72 19.56 1.98 o -3 4 0 3170.28 3280.93 25.41 o -2 4 0 2731.53 2906.77 17.41 o -1 4 0 22.60 18.21 0.76 o 0 4 0 201.28 193.37 3.22 o 1 4 0 5463.98 5656.15 74.19 o 2 4 0 809.96 793.13 20.73 o 3 4 0 44.82 55.43 3.53 o 4 4 0 842.42 785.24 20.08 o 5 4 0 2264.89 2278.97 26.85 o 6 4 0 363.91 379.13 14.56 o 7 4 0 44.84 19.47 17.92 o -11 5 0 755.43 753.75 19.03 o -10 5 0 954.47 974.02 27.00 o -9 5 0 192.43 188.27 4.28 o -8 5 0 60.50 57.66 3.12 o -7 5 0 1330.51 1315.85 25.98 o -6 5 0 4100.21 3937.04 28.95 o -5 5 0 601.50 588.15 4.90 o -4 5 0 152.71 149.08 1.92 o -3 5 0 2602.26 2658.78 16.11 o -2 5 0 5054.46 5166.76 37.77 o -1 5 0 119.62 116.79 1.77 o 0 5 0 475.12 471.44 4.11 o 1 5 0 849.82 847.00 14.62 o 2 5 0 3211.55 3221.23 77.98 o 3 5 0 166.27 155.42 6.18 o 4 5 0 324.54 335.78 8.88 o 5 5 0 22.46 27.70 5.80 o 6 5 0 110.63 118.42 7.27 o -11 6 0 166.54 177.19 8.01 o -10 6 0 1.86 3.26 1.96 o -9 6 0 47.32 41.93 4.58 o -8 6 0 1592.15 1559.97 31.00 o -7 6 0 1016.44 1027.97 10.29 o -6 6 0 158.33 145.51 3.00 o -5 6 0 4.32 2.72 1.18 o -4 6 0 5253.53 5306.04 36.89 o -3 6 0 3237.41 3147.35 24.16 o -2 6 0 4.56 3.55 0.88 o -1 6 0 70.14 63.88 1.71 o 0 6 0 4099.17 4061.06 49.60 o 1 6 0 6499.26 6535.98 93.29 o 2 6 0 892.06 878.24 17.50 o 3 6 0 73.43 70.69 4.65 o 4 6 0 619.70 621.78 23.87 o 5 6 0 1576.48 1582.64 34.67 o -11 7 0 816.35 818.85 32.68 o -10 7 0 76.67 87.61 3.98 o -9 7 0 239.11 242.54 7.21 o -8 7 0 8.03 9.84 2.00 o -7 7 0 716.17 738.31 7.20 o -6 7 0 865.63 861.28 7.17 o -5 7 0 177.39 169.28 2.87 o -4 7 0 610.86 586.56 5.19 o -3 7 0 1315.18 1313.01 9.13 o -2 7 0 235.59 233.86 4.10 o -1 7 0 1352.10 1306.87 10.05 o 0 7 0 1095.31 1080.83 9.95 o 1 7 0 21.05 18.02 1.27 o 2 7 0 0.63 0.45 2.63 o 3 7 0 609.15 608.15 15.23 o 4 7 0 802.04 812.52 19.22 o 5 7 0 2.56 11.55 4.70 o -11 8 0 8.96 5.34 4.88 o -10 8 0 17.95 11.81 2.84 o -9 8 0 170.70 183.17 4.69 o -8 8 0 2912.59 2925.99 25.02 o -7 8 0 733.93 730.86 8.30 o -6 8 0 47.92 45.76 1.99 o -5 8 0 24.11 27.91 1.73 o -4 8 0 4770.41 4693.31 42.22 o -3 8 0 1292.56 1248.98 11.22 o -2 8 0 32.50 31.59 1.82 o -1 8 0 2.29 4.00 1.21 o 0 8 0 358.90 360.23 4.19 o 1 8 0 249.07 262.21 6.72 o 2 8 0 14.78 14.65 3.59 o 3 8 0 53.10 48.72 6.80 o 4 8 0 588.45 596.73 18.61 o -10 9 0 9.67 5.62 3.31 o -9 9 0 538.41 553.89 6.35 o -8 9 0 49.79 56.02 2.32 o -7 9 0 92.74 91.78 2.86 o -6 9 0 1169.88 1135.74 10.08 o -5 9 0 1581.47 1571.76 16.24 o -4 9 0 526.72 537.66 6.06 o -3 9 0 18.22 17.07 1.84 o -2 9 0 939.08 919.34 8.44 o -1 9 0 2847.30 2788.78 32.48 o 0 9 0 345.30 364.50 5.53 o 1 9 0 9.82 5.13 2.77 o 2 9 0 218.74 223.23 8.47 o 3 9 0 895.16 916.53 23.02 o -10 10 0 18.84 21.42 4.99 o -9 10 0 180.17 178.01 4.43 o -8 10 0 653.27 635.60 8.35 o -7 10 0 195.19 210.45 4.44 o -6 10 0 151.69 156.98 3.71 o -5 10 0 4.18 6.91 1.77 o -4 10 0 219.65 236.87 5.20 o -3 10 0 228.47 217.28 4.11 o -2 10 0 384.22 393.85 5.54 o -1 10 0 83.35 81.94 2.83 o 0 10 0 86.99 81.72 6.61 o 1 10 0 253.72 255.54 9.87 o -9 11 0 277.44 272.00 5.28 o -8 11 0 5.66 1.94 2.02 o -7 11 0 389.40 388.54 6.42 o -6 11 0 995.99 1000.61 14.89 o -5 11 0 1073.99 1045.48 13.70 o -4 11 0 118.96 110.69 4.27 o -3 11 0 85.45 84.86 4.16 o -2 11 0 1027.70 1053.77 10.97 o -1 11 0 1137.20 1140.27 17.76 o 0 11 0 21.51 17.95 4.25 o -8 12 0 9.90 8.74 2.52 o -7 12 0 650.81 649.48 11.80 o -6 12 0 363.94 373.10 6.84 o -5 12 0 8.98 6.19 2.54 o -4 12 0 122.78 133.89 8.01 o -3 12 0 951.50 936.82 11.57 o -2 12 0 133.25 128.33 6.30 o 2 -12 1 49.63 42.46 3.69 o 3 -12 1 954.04 961.43 10.77 o 4 -12 1 675.24 672.62 8.59 o 5 -12 1 24.46 25.93 3.44 o 6 -12 1 135.82 136.04 4.74 o 7 -12 1 650.41 657.43 8.95 o 8 -12 1 719.01 730.26 12.85 o 0 -11 1 338.73 334.91 11.54 o 1 -11 1 66.65 62.24 4.74 o 2 -11 1 623.03 631.69 7.22 o 3 -11 1 34.00 33.80 2.88 o 4 -11 1 48.03 49.10 3.59 o 5 -11 1 0.82 -0.51 1.26 o 6 -11 1 601.14 595.20 9.27 o 7 -11 1 247.74 246.93 5.59 o 8 -11 1 77.44 80.09 4.22 o 9 -11 1 14.98 10.19 2.61 o -2 -10 1 750.28 766.74 16.54 o -1 -10 1 1056.93 1062.77 18.61 o 0 -10 1 371.63 372.02 9.32 o 1 -10 1 229.12 223.47 4.46 o 2 -10 1 936.86 929.49 10.92 o 3 -10 1 1637.58 1581.35 18.05 o 4 -10 1 217.29 207.07 4.57 o 5 -10 1 179.41 171.10 4.25 o 6 -10 1 417.96 403.46 6.58 o 7 -10 1 978.24 968.30 10.46 o 8 -10 1 91.61 99.85 3.24 o 9 -10 1 47.88 46.23 4.34 o 10 -10 1 24.72 24.18 3.31 o -3 -9 1 307.24 316.64 10.80 o -2 -9 1 574.89 573.36 10.36 o -1 -9 1 1.14 0.79 1.97 o 0 -9 1 228.07 222.57 4.77 o 1 -9 1 1297.51 1280.11 12.35 o 2 -9 1 2025.76 1981.47 22.91 o 3 -9 1 14.66 22.44 2.83 o 4 -9 1 6.83 6.98 1.71 o 5 -9 1 1063.12 1059.11 14.21 o 6 -9 1 2302.75 2289.79 24.99 o 7 -9 1 53.62 53.77 2.71 o 8 -9 1 5.14 4.20 1.67 o 9 -9 1 351.19 368.12 6.20 o 10 -9 1 1781.26 1829.45 38.18 o -4 -8 1 27.53 25.61 4.84 o -3 -8 1 39.15 38.14 4.25 o -2 -8 1 966.21 955.22 12.19 o -1 -8 1 52.59 52.96 2.11 o 0 -8 1 286.20 282.66 4.21 o 1 -8 1 284.82 281.09 3.57 o 2 -8 1 476.45 480.20 4.75 o 3 -8 1 1287.95 1293.37 13.04 o 4 -8 1 637.26 611.08 6.08 o 5 -8 1 1398.42 1385.81 12.03 o 6 -8 1 501.13 501.43 5.90 o 7 -8 1 12.89 12.48 1.84 o 8 -8 1 479.27 507.20 9.40 o 9 -8 1 557.66 565.03 6.97 o 10 -8 1 192.54 193.08 5.77 o -5 -7 1 30.00 26.71 5.92 o -4 -7 1 385.32 399.94 13.63 o -3 -7 1 2253.96 2244.28 47.60 o -2 -7 1 1686.80 1648.50 16.18 o -1 -7 1 444.14 435.65 3.64 o 0 -7 1 10.85 12.38 1.64 o 1 -7 1 4509.77 4445.94 50.32 o 2 -7 1 2131.01 2101.87 21.48 o 3 -7 1 19.17 20.29 1.39 o 4 -7 1 613.94 590.75 5.19 o 5 -7 1 1159.79 1142.63 9.47 o 6 -7 1 541.34 513.24 5.42 o 7 -7 1 35.73 30.58 2.48 o 8 -7 1 0.14 0.74 1.21 o 9 -7 1 263.76 269.66 5.16 o 10 -7 1 320.52 336.17 7.63 o -6 -6 1 20.09 8.11 3.84 o -5 -6 1 52.60 54.55 6.50 o -4 -6 1 1320.94 1329.19 36.28 o -3 -6 1 90.08 90.54 4.79 o -2 -6 1 297.19 290.63 4.38 o -1 -6 1 2202.87 2168.59 16.74 o 0 -6 1 4249.19 4174.68 39.97 o 1 -6 1 293.35 285.42 2.98 o 2 -6 1 72.22 69.86 2.01 o 3 -6 1 1121.81 1121.62 7.12 o 4 -6 1 5914.47 6034.46 53.89 o 5 -6 1 3274.48 3292.34 24.82 o 6 -6 1 4.13 4.06 1.32 o 7 -6 1 511.76 508.68 6.69 o 8 -6 1 1714.96 1775.06 38.48 o 9 -6 1 686.79 691.53 17.18 o 10 -6 1 60.91 40.85 20.77 o -7 -5 1 922.76 960.80 46.30 o -6 -5 1 9.45 10.40 3.92 o -5 -5 1 0.18 4.30 3.17 o -4 -5 1 487.59 475.76 18.46 o -3 -5 1 2413.92 2445.25 61.54 o -2 -5 1 1.68 2.66 1.31 o -1 -5 1 431.56 448.65 3.87 o 0 -5 1 1200.31 1187.81 10.91 o 1 -5 1 1405.06 1311.46 9.29 o 2 -5 1 695.40 711.32 4.50 o 3 -5 1 338.45 311.77 2.85 o 4 -5 1 73.93 89.19 1.97 o 5 -5 1 746.34 713.50 6.38 o 6 -5 1 87.18 98.25 3.03 o 7 -5 1 2830.14 2764.94 58.55 o 8 -5 1 162.63 150.01 5.25 o 9 -5 1 69.05 59.91 7.70 o 10 -5 1 185.03 184.79 5.22 o -7 -4 1 2.07 1.14 2.79 o -6 -4 1 161.55 163.11 5.76 o -5 -4 1 3440.49 3359.60 70.50 o -4 -4 1 2039.79 1965.81 45.99 o -3 -4 1 0.96 2.38 1.63 o -2 -4 1 454.50 468.62 9.71 o -1 -4 1 5665.76 5778.59 59.76 o 0 -4 1 6742.82 6865.53 49.96 o 1 -4 1 1934.66 2110.46 20.19 o 2 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o -2 -2 1 752.68 788.31 17.92 o -1 -2 1 10098.85 10248.71 78.03 o 0 -2 1 394.15 374.19 3.18 o 1 -2 1 15098.20 14693.80 122.83 o 2 -2 1 834.65 891.02 4.82 o 3 -2 1 1298.81 1224.72 17.38 o 4 -2 1 94.89 86.99 1.81 o 5 -2 1 375.58 347.26 6.92 o 6 -2 1 724.74 715.90 11.85 o 7 -2 1 47.36 45.10 2.63 o 8 -2 1 20.86 14.10 2.58 o 9 -2 1 901.02 903.70 18.89 o 10 -2 1 439.49 446.99 18.66 o -9 -1 1 1.30 -2.16 3.43 o -8 -1 1 9.47 10.80 3.93 o -7 -1 1 1146.66 1035.38 44.25 o -6 -1 1 4120.54 3983.10 56.17 o -5 -1 1 89.94 77.30 2.13 o -4 -1 1 439.59 478.79 5.22 o -3 -1 1 5338.78 5613.51 59.68 o -2 -1 1 16305.29 15766.40 219.37 o -1 -1 1 57.83 49.52 0.79 o 0 -1 1 490.10 583.30 3.06 o 1 -1 1 916.26 914.47 12.02 o 2 -1 1 16954.38 16341.34 163.52 o 3 -1 1 851.41 848.07 9.24 o 4 -1 1 151.26 170.19 2.19 o 5 -1 1 98.50 96.11 2.27 o 6 -1 1 2863.16 2824.80 39.57 o 7 -1 1 534.50 530.11 11.50 o 8 -1 1 69.81 70.54 4.32 o 9 -1 1 2.81 0.41 2.84 o -10 0 1 558.65 581.09 16.07 o -9 0 1 153.29 145.57 8.84 o -8 0 1 396.18 377.53 6.10 o -7 0 1 1363.45 1279.40 14.45 o -6 0 1 135.88 143.40 2.34 o -5 0 1 409.66 430.89 5.73 o -4 0 1 3205.67 3353.04 21.03 o -3 0 1 6733.71 7057.71 49.55 o -2 0 1 438.27 435.71 3.82 o 1 0 1 8049.62 8190.27 63.38 o 2 0 1 949.95 991.06 9.16 o 3 0 1 519.96 543.37 7.11 o 4 0 1 3439.43 3393.42 38.47 o 5 0 1 4736.35 4726.11 50.82 o 6 0 1 665.36 650.61 10.45 o 7 0 1 6.79 7.40 1.14 o 8 0 1 765.04 782.12 17.16 o 9 0 1 1339.51 1363.07 22.16 o -10 1 1 509.21 500.99 16.95 o -9 1 1 3.11 5.35 1.15 o -8 1 1 51.48 59.59 2.12 o -7 1 1 2239.49 2223.65 23.77 o -6 1 1 2973.48 2968.55 24.88 o -5 1 1 283.20 301.80 3.12 o -4 1 1 724.30 736.46 6.26 o -3 1 1 4878.15 5228.50 43.03 o -2 1 1 1900.94 1943.78 10.65 o -1 1 1 5.19 7.57 0.31 o 0 1 1 307.46 315.02 1.46 o 1 1 1 1413.82 1489.83 7.63 o 2 1 1 7208.13 7789.59 76.02 o 3 1 1 4225.13 4657.71 44.31 o 4 1 1 1178.66 1218.76 18.26 o 5 1 1 467.07 472.71 6.87 o 6 1 1 315.14 302.93 6.76 o 7 1 1 450.06 451.51 14.92 o 8 1 1 314.56 325.62 9.89 o -10 2 1 1.71 0.53 1.40 o -9 2 1 575.49 561.73 10.32 o -8 2 1 1720.92 1722.81 18.27 o -7 2 1 366.54 366.46 3.96 o -6 2 1 95.05 99.71 2.32 o -5 2 1 1320.56 1280.95 17.74 o -4 2 1 11164.32 11290.77 100.75 o -3 2 1 6007.76 6182.70 53.50 o -2 2 1 66.29 71.84 0.72 o -1 2 1 575.33 520.46 3.57 o 0 2 1 10083.90 9955.14 74.64 o 1 2 1 5142.16 5151.08 40.00 o 2 2 1 29.31 28.55 1.66 o 3 2 1 1092.09 1118.84 12.23 o 4 2 1 2949.56 2919.80 38.93 o 5 2 1 743.78 733.93 13.87 o 6 2 1 7.03 13.46 3.02 o 7 2 1 2.85 3.11 3.95 o 8 2 1 515.62 540.64 13.21 o -11 3 1 494.77 507.48 22.34 o -10 3 1 16.41 12.44 2.27 o -9 3 1 226.51 220.77 8.13 o -8 3 1 23.52 24.96 1.61 o -7 3 1 745.54 737.47 11.65 o -6 3 1 266.38 249.33 3.20 o -5 3 1 2832.23 2719.83 35.14 o -4 3 1 158.00 187.08 1.62 o -3 3 1 862.69 866.07 4.98 o -2 3 1 1799.01 1793.39 9.42 o -1 3 1 3158.56 3093.94 17.79 o 0 3 1 1419.22 1402.71 10.60 o 1 3 1 62.89 72.67 2.87 o 2 3 1 149.86 108.72 4.22 o 3 3 1 7593.01 7766.60 78.58 o 4 3 1 788.10 784.04 11.14 o 5 3 1 9.18 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