#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:52:36 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181893 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/93/2239391.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_2239391 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.7866 _cell_length_b 9.6082 _cell_length_c 21.0088 _exptl_crystal_F_000 776.00 _reflns_d_resolution_high 0.8301 _cod_data_source_file sj5379Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' x13276 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 82.20 _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, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 4 0 0 2682.57 2779.56 123.58 o 6 0 0 3997.27 3979.04 57.84 o 8 0 0 775.88 804.51 15.06 o 10 0 0 124.64 121.66 4.68 o 1 1 0 402.23 439.32 6.18 o 2 1 0 1095.33 1053.14 10.52 o 3 1 0 577.23 546.79 5.62 o 4 1 0 155.12 157.63 2.22 o 5 1 0 1810.96 1830.02 62.84 o 6 1 0 138.13 122.67 1.38 o 7 1 0 211.48 211.10 2.58 o 8 1 0 44.83 52.58 0.82 o 9 1 0 606.90 601.15 9.82 o 10 1 0 34.31 26.90 0.77 o 0 2 0 10.60 14.47 0.58 o 1 2 0 743.92 728.06 8.57 o 2 2 0 136.20 153.81 1.82 o 3 2 0 279.06 288.75 3.07 o 4 2 0 85.84 102.73 1.44 o 5 2 0 1.57 4.38 0.32 o 6 2 0 409.07 373.22 4.15 o 7 2 0 111.96 104.87 1.31 o 8 2 0 443.96 477.84 6.33 o 9 2 0 17.21 20.14 0.58 o 10 2 0 10.91 12.13 0.49 o 1 3 0 1594.46 1546.48 17.08 o 2 3 0 92.51 88.81 1.15 o 3 3 0 126.11 115.73 1.99 o 4 3 0 279.30 305.58 5.17 o 5 3 0 0.33 2.38 0.33 o 6 3 0 48.66 47.25 0.69 o 7 3 0 271.39 278.63 3.91 o 8 3 0 514.88 534.40 7.59 o 9 3 0 253.28 247.64 4.19 o 10 3 0 25.62 26.99 1.24 o 0 4 0 160.57 144.49 2.52 o 1 4 0 1138.01 1136.06 13.34 o 2 4 0 523.44 540.18 10.92 o 3 4 0 56.65 56.60 1.50 o 4 4 0 145.04 162.82 3.36 o 5 4 0 370.21 378.86 3.87 o 6 4 0 161.14 167.18 1.88 o 7 4 0 3.03 5.45 0.38 o 8 4 0 763.37 783.54 14.44 o 9 4 0 131.16 142.20 3.19 o 1 5 0 6756.44 6966.88 143.07 o 2 5 0 2.19 2.59 0.41 o 3 5 0 341.49 330.72 6.54 o 4 5 0 47.26 51.12 0.63 o 5 5 0 929.08 980.04 9.91 o 6 5 0 66.72 66.08 1.11 o 7 5 0 949.74 991.05 14.14 o 8 5 0 0.49 0.69 0.38 o 9 5 0 7.52 7.98 0.46 o 0 6 0 0.59 1.03 1.10 o 1 6 0 135.43 135.79 5.14 o 2 6 0 14.23 13.73 0.55 o 3 6 0 651.20 609.07 7.18 o 4 6 0 0.69 2.35 0.20 o 5 6 0 416.90 438.70 5.40 o 6 6 0 288.36 300.95 4.29 o 7 6 0 48.84 44.40 0.93 o 8 6 0 78.44 74.54 1.50 o 9 6 0 0.59 0.76 0.24 o 1 7 0 2296.40 2175.50 58.73 o 2 7 0 240.21 232.09 3.57 o 3 7 0 15.50 14.19 0.52 o 4 7 0 158.03 168.77 2.22 o 5 7 0 0.97 1.70 0.25 o 6 7 0 5.43 5.69 0.33 o 7 7 0 495.52 506.30 9.38 o 8 7 0 4.30 3.54 0.34 o 1 8 0 0.20 1.03 0.55 o 2 8 0 167.51 180.17 4.88 o 3 8 0 1498.18 1488.24 24.51 o 4 8 0 47.62 49.48 0.82 o 5 8 0 20.22 22.51 0.48 o 6 8 0 323.05 310.45 4.75 o 7 8 0 3.99 3.84 0.33 o 1 9 0 121.30 114.40 4.20 o 2 9 0 11.90 12.80 1.58 o 3 9 0 2.45 2.13 0.69 o 4 9 0 470.37 444.48 7.19 o 5 9 0 60.32 67.36 2.23 o 6 9 0 48.96 50.55 1.96 o 1 10 0 44.88 41.65 2.34 o 2 10 0 75.23 65.74 3.00 o 3 10 0 0.92 3.17 0.62 o 4 10 0 5.41 4.80 0.35 o 5 10 0 109.89 105.90 2.87 o 1 11 0 44.34 44.55 1.93 o 2 11 0 108.90 107.32 3.18 o 3 11 0 0.11 0.20 0.26 o 1 0 1 822.38 790.77 10.77 o 3 0 1 3469.57 3725.22 86.89 o 4 0 1 0.05 1.14 0.11 o 5 0 1 137.11 150.13 5.03 o 6 0 1 1410.27 1323.81 13.20 o 7 0 1 6.95 6.05 0.23 o 8 0 1 171.41 170.09 2.11 o 9 0 1 70.92 73.15 1.72 o 10 0 1 7.76 8.82 0.68 o -10 1 1 46.79 46.26 1.14 o -9 1 1 253.38 253.56 4.23 o -8 1 1 122.77 126.02 1.81 o -7 1 1 365.77 350.43 3.76 o -6 1 1 169.37 176.37 1.83 o -5 1 1 63.09 65.49 2.21 o -4 1 1 1433.11 1387.89 19.06 o -3 1 1 960.71 954.12 11.39 o -1 1 1 1951.08 1825.07 34.03 o 1 1 1 1949.75 1802.26 24.63 o 3 1 1 955.89 960.48 10.52 o 4 1 1 1430.58 1374.85 25.59 o 5 1 1 62.96 73.31 3.30 o 6 1 1 169.31 175.47 1.84 o 7 1 1 367.17 358.82 4.17 o 8 1 1 121.09 126.37 1.81 o 9 1 1 251.19 253.77 3.89 o 10 1 1 48.01 48.75 1.19 o -10 2 1 11.54 10.04 0.46 o -9 2 1 142.50 149.61 2.60 o -8 2 1 190.30 197.46 2.69 o -7 2 1 274.29 271.48 3.19 o -6 2 1 180.93 186.35 2.22 o -5 2 1 384.98 398.07 10.95 o -4 2 1 729.66 714.95 14.72 o -3 2 1 1015.41 993.44 10.76 o -2 2 1 702.16 686.29 7.71 o -1 2 1 5074.58 4668.78 109.36 o 1 2 1 5047.35 4546.46 106.16 o 2 2 1 703.01 684.70 7.35 o 3 2 1 1010.13 996.59 10.45 o 4 2 1 721.04 705.80 9.44 o 5 2 1 388.18 386.58 15.05 o 6 2 1 184.62 187.19 1.97 o 7 2 1 275.16 278.12 3.60 o 8 2 1 191.20 198.37 2.72 o 9 2 1 145.62 157.53 2.53 o 10 2 1 11.24 10.59 0.49 o -10 3 1 0.70 0.21 0.41 o -9 3 1 167.03 159.58 2.75 o -8 3 1 73.52 69.78 1.15 o -7 3 1 248.64 254.47 3.18 o -6 3 1 1.32 2.53 0.17 o -5 3 1 119.75 115.48 1.28 o -4 3 1 728.20 712.88 11.93 o -3 3 1 536.06 529.94 8.29 o -2 3 1 106.71 110.11 1.40 o -1 3 1 4765.81 4836.06 56.18 o 0 3 1 6404.79 6711.75 132.64 o 1 3 1 4762.50 4845.40 62.12 o 2 3 1 108.52 112.85 1.60 o 3 3 1 540.60 534.62 7.66 o 4 3 1 726.04 724.09 14.11 o 5 3 1 119.78 115.04 1.25 o 6 3 1 1.35 2.48 0.18 o 7 3 1 246.95 251.44 3.27 o 8 3 1 72.84 70.20 1.16 o 9 3 1 165.00 158.79 2.74 o 10 3 1 0.75 0.55 0.34 o -9 4 1 363.82 372.71 8.08 o -8 4 1 202.43 213.47 3.62 o -7 4 1 411.94 426.61 6.07 o -6 4 1 227.02 242.40 2.86 o -5 4 1 273.10 273.90 3.07 o -4 4 1 497.90 472.82 9.20 o -3 4 1 677.29 684.81 14.65 o -2 4 1 1107.91 1125.31 18.17 o -1 4 1 2848.48 2961.19 34.56 o 0 4 1 778.32 785.90 8.74 o 1 4 1 2845.31 2964.52 34.62 o 2 4 1 1100.00 1132.74 21.01 o 3 4 1 679.52 677.22 13.10 o 4 4 1 494.74 459.91 8.16 o 5 4 1 272.40 269.24 2.60 o 6 4 1 228.60 245.23 2.89 o 7 4 1 412.58 421.45 5.61 o 8 4 1 199.89 218.50 4.20 o 9 4 1 363.61 380.55 8.25 o -9 5 1 56.53 59.42 1.43 o -8 5 1 344.02 356.04 5.48 o -7 5 1 642.68 673.82 9.60 o -6 5 1 472.74 470.76 5.70 o -5 5 1 130.62 125.33 1.40 o -4 5 1 95.80 90.14 0.99 o -3 5 1 160.60 165.36 3.82 o -2 5 1 226.17 237.33 5.30 o -1 5 1 434.50 437.01 9.28 o 0 5 1 1003.55 936.98 15.94 o 1 5 1 435.97 455.04 12.91 o 2 5 1 228.64 234.53 5.24 o 3 5 1 155.61 156.77 3.39 o 4 5 1 93.79 89.11 1.05 o 5 5 1 133.02 131.69 1.38 o 6 5 1 475.11 471.67 5.68 o 7 5 1 639.72 677.35 12.36 o 8 5 1 341.76 363.17 7.92 o 9 5 1 55.52 58.12 1.40 o -9 6 1 80.89 74.57 2.14 o -8 6 1 197.17 195.93 3.36 o -7 6 1 129.26 135.34 2.35 o -6 6 1 46.92 51.27 0.87 o -5 6 1 256.16 249.55 4.49 o -4 6 1 330.16 313.07 3.39 o -3 6 1 551.72 525.70 6.90 o -2 6 1 90.32 97.90 1.50 o -1 6 1 1052.48 1152.74 38.49 o 0 6 1 6.31 2.72 0.68 o 1 6 1 1051.98 1169.61 39.07 o 2 6 1 89.67 93.66 1.74 o 3 6 1 554.30 515.74 6.07 o 4 6 1 327.53 308.40 3.35 o 5 6 1 255.71 254.96 4.24 o 6 6 1 47.05 49.37 0.94 o 7 6 1 129.57 132.35 2.11 o 8 6 1 197.94 201.43 4.45 o 9 6 1 81.25 77.46 2.19 o -8 7 1 34.64 34.65 0.92 o -7 7 1 395.77 402.80 7.50 o -6 7 1 296.80 329.82 4.69 o -5 7 1 357.71 358.52 4.57 o -4 7 1 247.94 253.16 3.45 o -3 7 1 11.33 10.06 0.34 o -2 7 1 24.39 23.75 0.74 o -1 7 1 457.01 427.57 8.34 o 0 7 1 36.60 30.84 1.29 o 1 7 1 458.80 418.73 9.99 o 2 7 1 24.77 25.90 0.79 o 3 7 1 10.39 10.73 0.35 o 4 7 1 247.19 246.05 3.16 o 5 7 1 359.29 360.33 4.61 o 6 7 1 298.21 328.58 4.74 o 7 7 1 396.04 403.53 7.50 o 8 7 1 34.78 35.16 0.91 o -7 8 1 234.80 241.66 4.52 o -6 8 1 23.01 25.15 0.89 o -5 8 1 36.78 34.31 0.66 o -4 8 1 30.74 30.02 0.62 o -3 8 1 257.18 264.21 3.75 o -2 8 1 84.15 88.29 2.08 o -1 8 1 127.60 119.43 3.20 o 0 8 1 919.82 832.29 38.83 o 1 8 1 128.08 120.85 3.62 o 2 8 1 82.33 84.34 2.49 o 3 8 1 255.32 259.47 4.72 o 4 8 1 31.71 31.63 0.68 o 5 8 1 36.42 34.63 0.61 o 6 8 1 22.69 22.53 0.82 o 7 8 1 236.55 232.42 8.87 o -6 9 1 1.15 2.27 0.22 o -5 9 1 248.74 246.39 3.87 o -4 9 1 126.71 127.67 2.69 o -3 9 1 105.21 109.56 2.34 o -2 9 1 41.23 30.62 1.09 o -1 9 1 657.15 646.37 21.13 o 1 9 1 654.38 659.82 16.79 o 2 9 1 41.15 31.45 1.34 o 3 9 1 103.49 104.28 2.43 o 4 9 1 126.91 128.85 2.34 o 5 9 1 251.91 255.80 6.21 o 6 9 1 1.17 2.12 0.25 o -5 10 1 29.69 28.11 0.71 o -4 10 1 7.08 7.59 0.48 o -3 10 1 100.20 97.73 2.29 o -2 10 1 255.35 262.49 7.59 o -1 10 1 8.05 9.02 1.31 o 2 10 1 258.36 269.72 6.60 o 3 10 1 99.36 98.13 2.95 o 4 10 1 7.76 8.83 0.37 o 5 10 1 29.48 28.07 0.87 o -3 11 1 9.60 10.19 0.69 o -2 11 1 56.58 57.43 2.27 o -1 11 1 7.13 7.16 0.76 o 0 11 1 43.95 51.46 2.13 o 1 11 1 7.12 6.47 0.41 o 3 11 1 9.00 9.83 0.52 o 1 0 2 70.76 74.39 0.88 o 3 0 2 190.99 186.75 2.78 o 4 0 2 2627.02 2668.49 43.85 o 5 0 2 686.19 750.88 20.48 o 6 0 2 238.84 223.97 2.37 o 7 0 2 891.98 889.84 9.78 o 8 0 2 89.06 81.77 1.09 o 9 0 2 58.17 57.93 1.26 o 10 0 2 31.60 21.19 1.03 o -10 1 2 29.84 22.20 0.79 o -9 1 2 268.82 254.80 3.95 o -8 1 2 512.21 508.14 6.73 o -7 1 2 21.79 20.39 0.40 o -6 1 2 94.04 87.28 0.93 o -5 1 2 1044.00 1025.29 18.24 o -4 1 2 1157.05 1104.13 16.99 o -3 1 2 2748.43 2789.54 34.44 o -1 1 2 3557.54 3119.46 84.96 o 0 1 2 512.28 455.02 5.11 o 1 1 2 3568.75 3215.41 106.84 o 3 1 2 2745.01 2752.24 38.28 o 4 1 2 1163.39 1127.89 17.34 o 5 1 2 1044.08 1029.82 27.95 o 6 1 2 95.71 85.32 0.99 o 7 1 2 22.96 23.37 0.46 o 8 1 2 507.29 502.21 6.72 o 9 1 2 262.93 251.97 3.67 o 10 1 2 28.98 22.01 0.69 o -10 2 2 66.29 67.94 2.69 o -9 2 2 155.09 151.13 2.76 o -8 2 2 9.17 10.44 0.39 o -7 2 2 903.49 920.38 10.71 o -6 2 2 1208.50 1129.84 12.74 o -5 2 2 322.04 341.46 9.48 o -4 2 2 475.21 501.51 12.13 o -3 2 2 859.32 802.91 8.42 o -2 2 2 354.92 347.49 4.16 o -1 2 2 2545.72 2567.84 45.25 o 1 2 2 2563.49 2640.14 32.01 o 2 2 2 357.86 338.79 4.31 o 3 2 2 858.96 806.75 8.49 o 4 2 2 476.54 478.50 7.26 o 5 2 2 321.65 334.11 13.35 o 6 2 2 1206.27 1133.05 11.69 o 7 2 2 899.85 917.33 11.21 o 8 2 2 8.98 11.82 0.48 o 9 2 2 155.16 153.89 2.47 o 10 2 2 67.96 68.05 2.28 o -9 3 2 32.19 30.72 0.78 o -8 3 2 72.47 77.12 1.25 o -7 3 2 50.13 45.22 0.79 o -6 3 2 62.25 60.89 0.81 o -5 3 2 525.13 499.78 5.14 o -4 3 2 461.78 454.32 7.60 o -3 3 2 231.57 236.80 3.74 o -2 3 2 1076.60 1088.36 12.39 o -1 3 2 340.35 370.20 4.16 o 0 3 2 4109.20 4334.85 51.03 o 1 3 2 341.51 370.25 4.16 o 2 3 2 1077.44 1099.62 14.68 o 3 3 2 229.94 244.02 4.40 o 4 3 2 466.63 472.45 9.14 o 5 3 2 527.05 502.19 4.55 o 6 3 2 61.69 61.78 0.82 o 7 3 2 50.02 45.73 1.02 o 8 3 2 72.43 79.25 1.39 o 9 3 2 32.00 30.62 0.67 o 10 3 2 14.79 12.60 0.83 o -9 4 2 59.72 60.33 1.27 o -8 4 2 70.24 74.87 1.20 o -7 4 2 170.06 177.48 2.49 o -6 4 2 17.03 20.23 0.37 o -5 4 2 278.68 295.60 3.31 o -4 4 2 253.37 255.32 3.63 o -3 4 2 145.39 158.35 3.58 o -2 4 2 39.15 47.30 1.31 o -1 4 2 294.73 308.84 3.79 o 0 4 2 355.76 311.45 3.59 o 1 4 2 291.68 304.51 3.75 o 2 4 2 40.24 45.58 1.03 o 3 4 2 146.52 158.98 3.29 o 4 4 2 252.68 249.79 3.46 o 5 4 2 272.90 292.06 2.82 o 6 4 2 16.76 20.30 0.46 o 7 4 2 171.73 175.28 2.16 o 8 4 2 69.25 71.66 1.27 o 9 4 2 61.61 64.76 1.70 o -9 5 2 33.48 34.01 0.91 o -8 5 2 76.76 87.60 1.44 o -7 5 2 222.26 235.60 3.41 o -6 5 2 9.69 9.04 0.31 o -5 5 2 455.99 457.38 5.07 o -4 5 2 168.61 184.56 1.98 o -3 5 2 181.57 184.85 3.17 o -2 5 2 146.08 170.27 3.92 o -1 5 2 581.52 630.89 13.19 o 0 5 2 30.93 15.96 0.69 o 1 5 2 577.02 647.74 15.44 o 2 5 2 147.53 168.96 3.90 o 3 5 2 181.24 178.55 3.60 o 4 5 2 167.75 183.03 1.94 o 5 5 2 456.43 451.62 4.47 o 6 5 2 10.42 9.11 0.33 o 7 5 2 219.63 227.65 3.12 o 8 5 2 75.41 85.76 2.06 o 9 5 2 33.14 34.48 0.92 o -9 6 2 38.32 37.62 1.17 o -8 6 2 352.41 337.26 6.26 o -7 6 2 529.26 549.44 9.10 o -6 6 2 309.53 322.22 4.58 o -5 6 2 339.19 327.22 4.98 o -4 6 2 774.89 768.05 8.22 o -3 6 2 719.19 685.46 8.99 o -2 6 2 151.51 142.34 2.10 o -1 6 2 1942.21 1903.02 97.52 o 0 6 2 218.78 211.50 7.65 o 1 6 2 1944.87 1986.12 66.10 o 2 6 2 153.60 147.42 2.61 o 3 6 2 714.04 688.20 7.89 o 4 6 2 776.02 769.99 8.24 o 5 6 2 336.68 323.50 3.87 o 6 6 2 312.88 318.26 4.07 o 7 6 2 531.13 538.27 7.74 o 8 6 2 353.02 342.94 7.46 o 9 6 2 37.85 38.68 1.19 o -8 7 2 133.24 126.72 2.82 o -7 7 2 162.94 165.72 2.82 o -6 7 2 172.67 172.83 2.50 o -5 7 2 291.53 288.85 3.91 o -4 7 2 635.07 626.60 8.57 o -3 7 2 461.84 445.71 5.85 o -2 7 2 920.08 849.82 12.87 o -1 7 2 312.72 274.94 5.46 o 0 7 2 194.05 162.72 6.00 o 1 7 2 310.74 274.64 9.09 o 2 7 2 921.72 861.23 16.16 o 3 7 2 465.78 448.01 5.73 o 4 7 2 634.01 614.68 7.80 o 5 7 2 294.05 296.89 4.06 o 6 7 2 172.39 168.08 3.05 o 7 7 2 161.56 163.23 3.52 o 8 7 2 135.16 129.86 3.57 o -7 8 2 27.11 25.67 0.72 o -6 8 2 70.80 68.16 1.14 o -5 8 2 3.72 4.11 0.26 o -4 8 2 146.14 143.62 2.19 o -3 8 2 35.73 36.17 0.66 o -2 8 2 133.22 122.86 2.23 o -1 8 2 20.70 19.38 0.74 o 0 8 2 294.35 289.05 9.56 o 1 8 2 21.42 23.30 1.10 o 2 8 2 133.33 127.84 3.08 o 3 8 2 36.28 39.06 1.10 o 4 8 2 145.41 137.55 2.23 o 5 8 2 3.65 3.93 0.29 o 6 8 2 71.60 69.31 1.30 o 7 8 2 27.03 24.16 1.31 o -6 9 2 85.53 89.08 2.34 o -5 9 2 23.45 22.23 0.51 o -4 9 2 1.39 1.02 0.19 o -3 9 2 211.19 210.23 4.12 o -2 9 2 139.00 141.51 3.71 o -1 9 2 574.25 559.15 14.17 o 0 9 2 199.62 198.05 9.37 o 1 9 2 574.13 560.56 16.97 o 2 9 2 142.22 146.81 4.86 o 3 9 2 211.58 209.96 4.08 o 4 9 2 1.39 0.79 0.29 o 5 9 2 24.41 23.90 0.87 o 6 9 2 84.51 89.41 2.94 o -5 10 2 12.59 13.94 0.42 o -4 10 2 18.33 14.81 0.57 o -3 10 2 6.30 4.99 0.32 o -2 10 2 162.98 159.84 3.80 o -1 10 2 39.66 37.47 1.06 o 0 10 2 18.33 15.83 1.38 o 1 10 2 39.25 36.26 1.17 o 2 10 2 160.60 160.92 4.28 o 3 10 2 6.04 4.59 0.34 o 4 10 2 18.72 14.98 0.46 o 5 10 2 13.14 14.17 0.56 o -2 11 2 13.68 17.99 0.61 o -1 11 2 26.12 26.24 3.51 o 0 11 2 76.43 86.73 2.44 o 1 11 2 27.17 28.15 1.51 o 2 11 2 14.39 17.88 0.55 o 3 11 2 133.28 121.68 2.81 o 3 0 3 1227.58 1192.23 16.17 o 4 0 3 1976.44 2040.51 37.32 o 5 0 3 315.22 332.50 5.99 o 6 0 3 0.48 1.83 0.16 o 7 0 3 215.22 225.69 2.38 o 8 0 3 267.58 254.80 3.56 o 9 0 3 316.27 322.17 4.97 o 10 0 3 315.31 266.11 11.45 o -10 1 3 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