#------------------------------------------------------------------------------ #$Date: 2016-04-06 19:39:57 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181912 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/11/2241126.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_2241126 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.5702 _cell_length_b 10.8637 _cell_length_c 14.4964 _exptl_crystal_F_000 504.00 _reflns_d_resolution_high 0.7696 _cod_data_source_file hb7500Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I' _shelx_refln_list_code 4 _shelx_f_calc_maximum 120.41 _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 2 0 0 5220.68 5271.92 67.51 o 4 0 0 1.92 -2.18 3.22 o 6 0 0 767.46 787.30 34.44 o 8 0 0 212.53 253.34 43.32 o 1 1 0 141.69 136.32 5.75 o 2 1 0 86.74 107.13 4.54 o 3 1 0 629.54 662.15 11.20 o 4 1 0 8.12 12.95 3.00 o 5 1 0 1162.29 1121.78 22.80 o 6 1 0 82.97 66.23 11.38 o 7 1 0 735.54 697.23 39.65 o 8 1 0 671.84 715.11 66.01 o 1 2 0 14410.65 14631.10 133.21 o 2 2 0 5891.54 5982.20 67.51 o 3 2 0 708.44 729.83 14.61 o 4 2 0 1131.64 1079.23 20.60 o 5 2 0 7.10 3.06 4.23 o 6 2 0 7.65 0.08 6.71 o 7 2 0 883.58 816.32 37.50 o 8 2 0 5.46 6.71 12.45 o 1 3 0 6671.14 6857.42 66.87 o 2 3 0 51.44 54.37 3.31 o 3 3 0 494.77 501.42 12.85 o 4 3 0 1212.22 1223.30 24.37 o 5 3 0 565.88 531.93 19.40 o 6 3 0 250.99 245.64 16.81 o 7 3 0 529.67 504.54 31.18 o 8 3 0 3.35 -2.42 12.11 o 0 4 0 597.85 595.20 18.85 o 1 4 0 254.30 246.31 7.69 o 2 4 0 576.81 597.44 13.52 o 3 4 0 2301.23 2314.39 34.18 o 4 4 0 44.25 54.25 9.17 o 5 4 0 83.57 89.56 14.02 o 6 4 0 793.67 800.57 33.17 o 7 4 0 5.45 0.95 8.04 o 8 4 0 41.66 33.55 15.97 o 1 5 0 722.04 659.32 26.17 o 2 5 0 828.41 800.14 14.12 o 3 5 0 995.76 954.61 14.39 o 4 5 0 62.93 61.29 8.46 o 5 5 0 8.23 8.67 5.61 o 6 5 0 95.28 69.49 16.77 o 7 5 0 65.47 97.90 20.78 o 0 6 0 2106.18 2073.12 47.08 o 1 6 0 1387.84 1426.84 21.86 o 2 6 0 242.16 268.02 15.75 o 3 6 0 0.84 1.13 4.59 o 4 6 0 25.27 25.50 7.07 o 5 6 0 238.01 231.42 17.79 o 6 6 0 2.80 1.52 7.34 o 7 6 0 69.38 75.50 12.82 o 1 7 0 112.39 113.99 7.62 o 2 7 0 423.99 388.30 12.05 o 3 7 0 484.05 446.51 19.61 o 4 7 0 63.85 40.61 8.24 o 5 7 0 1793.93 1798.24 42.62 o 6 7 0 24.05 29.03 9.17 o 7 7 0 106.74 104.15 14.89 o 0 8 0 755.34 687.99 84.98 o 1 8 0 83.94 82.62 7.97 o 2 8 0 49.69 49.47 6.84 o 3 8 0 600.94 572.25 21.80 o 4 8 0 213.59 223.01 17.10 o 5 8 0 21.97 48.52 9.97 o 6 8 0 16.83 12.32 9.39 o 7 8 0 17.86 29.73 12.35 o 1 9 0 162.35 159.08 10.26 o 2 9 0 186.44 182.63 13.67 o 3 9 0 65.10 64.37 10.28 o 4 9 0 335.35 346.30 22.07 o 5 9 0 15.66 13.69 8.05 o 6 9 0 404.78 412.44 30.76 o 0 10 0 556.90 551.97 23.84 o 1 10 0 1375.21 1446.23 44.73 o 2 10 0 37.01 32.80 6.90 o 3 10 0 16.10 14.77 8.45 o 4 10 0 51.17 54.77 12.65 o 5 10 0 29.92 36.85 12.40 o 6 10 0 95.69 93.53 14.98 o 1 11 0 268.25 246.56 17.65 o 2 11 0 32.27 30.33 9.26 o 3 11 0 7.84 0.83 6.59 o 4 11 0 0.01 -1.19 7.37 o 5 11 0 12.89 13.92 9.19 o 0 12 0 142.98 139.25 20.55 o 1 12 0 206.55 215.33 15.63 o 2 12 0 947.92 953.86 33.72 o 3 12 0 173.26 193.06 18.60 o 4 12 0 173.40 134.06 16.74 o 1 13 0 94.41 113.39 12.63 o 2 13 0 240.54 245.18 20.94 o 3 13 0 2.63 2.44 8.25 o 0 14 0 1428.25 1457.27 59.65 o 1 14 0 114.53 123.87 22.50 o 1 0 1 745.41 681.44 10.27 o 2 0 1 192.77 174.42 5.68 o 3 0 1 3787.73 3744.07 38.29 o 4 0 1 17.86 22.70 3.57 o 5 0 1 411.19 412.72 13.75 o 6 0 1 1027.15 1070.01 28.62 o 7 0 1 24.87 36.41 14.05 o 8 0 1 62.60 55.87 17.43 o -8 1 1 515.30 595.39 45.70 o -7 1 1 303.37 290.35 30.36 o -6 1 1 699.22 661.42 22.42 o -5 1 1 1144.89 1108.48 24.27 o -4 1 1 2651.34 2639.75 27.93 o -3 1 1 3586.14 3699.11 33.84 o -2 1 1 1901.44 1961.09 18.99 o -1 1 1 115.23 110.08 3.86 o 0 1 1 435.88 384.81 26.57 o 1 1 1 110.87 110.39 5.04 o 2 1 1 1906.66 1882.60 23.71 o 3 1 1 3559.39 3560.77 46.59 o 4 1 1 2638.43 2669.68 39.74 o 5 1 1 1149.31 1104.26 29.56 o 6 1 1 687.39 689.33 37.89 o 7 1 1 320.27 308.35 24.26 o 8 1 1 506.60 452.36 56.11 o -8 2 1 327.76 307.25 41.49 o -7 2 1 571.26 575.20 32.19 o -6 2 1 86.45 84.06 12.73 o -5 2 1 347.86 319.83 13.71 o -4 2 1 365.10 328.79 12.06 o -3 2 1 417.07 462.62 11.95 o -2 2 1 463.21 493.02 7.07 o -1 2 1 4646.50 4812.30 39.83 o 0 2 1 1274.48 1229.72 17.21 o 1 2 1 4498.49 4726.87 54.39 o 2 2 1 468.42 506.22 12.82 o 3 2 1 415.71 473.34 11.37 o 4 2 1 354.02 309.32 23.28 o 5 2 1 349.15 346.83 14.57 o 6 2 1 81.54 75.29 15.04 o 7 2 1 583.83 511.37 81.75 o 8 2 1 331.32 316.45 34.11 o -8 3 1 248.42 250.16 31.48 o -7 3 1 419.32 421.03 28.89 o -6 3 1 178.92 175.39 15.64 o -5 3 1 45.38 43.63 7.78 o -4 3 1 539.64 538.70 14.63 o -3 3 1 270.97 268.56 12.20 o -2 3 1 6112.27 6235.50 52.34 o -1 3 1 8999.08 9278.27 81.33 o 0 3 1 3878.78 3946.33 46.83 o 1 3 1 8998.86 9324.54 89.11 o 2 3 1 6053.65 6117.79 73.79 o 3 3 1 274.79 283.78 20.25 o 4 3 1 554.70 532.22 13.37 o 5 3 1 45.11 44.74 7.76 o 6 3 1 185.21 167.54 14.20 o 7 3 1 407.20 369.24 51.41 o 8 3 1 248.94 280.72 31.08 o -8 4 1 68.92 71.52 18.75 o -7 4 1 878.94 881.03 36.51 o -6 4 1 306.08 304.00 19.49 o -5 4 1 41.23 37.17 7.93 o -4 4 1 366.09 386.90 13.17 o -3 4 1 2287.56 2239.30 31.84 o -2 4 1 389.77 477.76 10.23 o -1 4 1 1351.13 1390.23 19.15 o 0 4 1 1250.07 1339.01 18.21 o 1 4 1 1381.12 1421.97 23.34 o 2 4 1 405.53 516.02 14.88 o 3 4 1 2304.54 2226.76 38.11 o 4 4 1 365.38 388.12 17.12 o 5 4 1 40.09 31.39 8.23 o 6 4 1 294.91 288.32 19.10 o 7 4 1 868.15 864.21 63.30 o 8 4 1 67.53 53.15 14.26 o -7 5 1 9.36 0.88 8.30 o -6 5 1 850.57 799.56 27.47 o -5 5 1 106.87 89.71 10.78 o -4 5 1 193.27 187.88 13.90 o -3 5 1 1096.12 1087.34 15.00 o -2 5 1 597.11 627.54 12.78 o -1 5 1 518.48 503.76 12.42 o 0 5 1 14.41 14.19 3.08 o 1 5 1 516.82 501.25 11.00 o 2 5 1 569.32 598.42 11.50 o 3 5 1 1081.25 1035.11 25.45 o 4 5 1 196.80 171.03 13.15 o 5 5 1 101.97 90.31 10.88 o 6 5 1 849.12 819.19 27.75 o 7 5 1 9.60 5.58 10.28 o -7 6 1 123.16 121.43 17.01 o -6 6 1 326.50 320.18 20.99 o -5 6 1 298.22 280.16 18.66 o -4 6 1 181.06 182.18 14.29 o -3 6 1 113.21 117.29 6.69 o -2 6 1 3892.77 3936.59 46.33 o -1 6 1 1562.50 1617.47 34.99 o 0 6 1 2556.47 2564.64 31.99 o 1 6 1 1566.47 1567.97 21.53 o 2 6 1 3895.35 3946.97 43.33 o 3 6 1 101.41 86.07 9.50 o 4 6 1 173.71 157.15 13.35 o 5 6 1 286.54 252.91 17.66 o 6 6 1 331.14 314.84 20.92 o 7 6 1 125.72 131.11 15.36 o -7 7 1 49.94 21.19 9.92 o -6 7 1 14.04 16.42 11.19 o -5 7 1 288.25 236.53 21.28 o -4 7 1 4.27 2.85 4.10 o -3 7 1 69.74 58.96 13.26 o -2 7 1 221.03 201.49 11.60 o -1 7 1 720.95 719.86 17.37 o 0 7 1 127.79 145.16 8.42 o 1 7 1 715.35 702.50 14.43 o 2 7 1 226.05 217.50 9.39 o 3 7 1 63.52 56.87 8.75 o 4 7 1 5.49 12.35 6.41 o 5 7 1 285.05 247.20 18.37 o 6 7 1 14.91 9.31 7.56 o 7 7 1 52.05 53.19 11.91 o -7 8 1 116.77 113.45 17.48 o -6 8 1 50.94 49.59 12.80 o -5 8 1 278.56 271.31 28.59 o -4 8 1 84.38 37.91 10.96 o -3 8 1 105.51 107.86 17.54 o -2 8 1 455.45 481.66 16.92 o -1 8 1 2506.94 2449.94 49.35 o 0 8 1 1809.91 1807.00 31.41 o 1 8 1 2474.26 2460.04 31.88 o 2 8 1 461.12 477.58 16.71 o 3 8 1 101.22 101.14 11.26 o 4 8 1 87.40 64.79 10.35 o 5 8 1 292.45 229.02 18.50 o 6 8 1 52.74 59.46 11.80 o 7 8 1 116.82 150.59 16.01 o -6 9 1 407.43 380.69 32.91 o -5 9 1 52.61 82.91 14.38 o -4 9 1 288.65 270.46 22.86 o -3 9 1 232.65 211.88 19.12 o -2 9 1 51.43 35.41 13.41 o -1 9 1 216.24 208.76 16.52 o 0 9 1 241.27 246.10 12.43 o 1 9 1 215.27 215.63 11.52 o 2 9 1 52.99 55.66 7.09 o 3 9 1 232.97 219.90 15.03 o 4 9 1 296.91 321.21 21.59 o 5 9 1 50.08 53.09 9.42 o 6 9 1 402.63 420.45 24.38 o -6 10 1 206.40 213.53 24.40 o -5 10 1 129.49 112.86 17.41 o -4 10 1 388.28 322.23 25.58 o -3 10 1 517.26 485.34 29.88 o -2 10 1 0.32 -6.87 4.58 o -1 10 1 197.03 213.66 15.00 o 0 10 1 1157.74 1203.70 27.13 o 1 10 1 194.10 172.40 14.22 o 2 10 1 0.42 -2.12 4.35 o 3 10 1 507.95 511.24 23.53 o 4 10 1 386.01 407.47 22.22 o 5 10 1 129.62 112.66 12.91 o 6 10 1 211.72 210.50 18.55 o -5 11 1 416.57 475.07 34.36 o -4 11 1 227.83 209.80 22.49 o -3 11 1 174.33 157.22 18.99 o -2 11 1 915.83 954.02 31.60 o -1 11 1 91.31 103.67 13.98 o 0 11 1 123.87 124.55 10.22 o 1 11 1 94.12 96.37 11.90 o 2 11 1 921.88 979.69 31.51 o 3 11 1 168.47 165.15 16.44 o 4 11 1 225.64 248.00 22.39 o 5 11 1 413.83 455.20 28.84 o -4 12 1 18.74 14.42 9.78 o -3 12 1 17.43 9.57 10.03 o -2 12 1 124.12 146.89 15.77 o -1 12 1 22.16 23.32 7.14 o 0 12 1 159.94 158.37 15.01 o 1 12 1 20.54 15.46 6.66 o 2 12 1 120.00 112.61 14.14 o 3 12 1 16.17 7.60 8.32 o 4 12 1 16.88 16.44 9.33 o -3 13 1 503.14 530.01 31.16 o -2 13 1 244.75 255.26 21.24 o -1 13 1 418.65 456.52 23.34 o 0 13 1 586.87 591.27 29.52 o 1 13 1 425.07 458.26 33.89 o 2 13 1 244.38 259.99 21.78 o 3 13 1 505.03 564.76 31.61 o 0 14 1 39.50 52.29 11.81 o 0 0 2 1129.77 1160.00 16.99 o 1 0 2 19.71 26.89 2.35 o 2 0 2 247.29 251.32 6.56 o 3 0 2 2368.59 2423.70 30.57 o 4 0 2 165.51 142.21 7.61 o 5 0 2 254.14 249.64 12.85 o 6 0 2 111.99 117.44 16.94 o 7 0 2 69.44 99.97 18.72 o 8 0 2 32.48 37.99 15.99 o -8 1 2 293.31 295.05 33.80 o -7 1 2 130.35 120.85 20.73 o -6 1 2 531.38 539.56 28.17 o -5 1 2 453.03 416.16 17.37 o -4 1 2 101.01 103.31 6.06 o -3 1 2 597.27 609.54 9.81 o -2 1 2 315.45 323.75 6.56 o -1 1 2 5845.77 5931.69 56.51 o 0 1 2 4350.19 4319.89 46.05 o 1 1 2 5986.63 6099.17 64.91 o 2 1 2 320.54 327.62 8.88 o 3 1 2 624.19 608.07 15.58 o 4 1 2 105.99 103.05 9.85 o 5 1 2 456.27 446.56 19.17 o 6 1 2 529.55 491.47 27.96 o 7 1 2 123.24 87.49 25.74 o 8 1 2 301.34 361.91 52.59 o -8 2 2 92.70 63.20 21.35 o -7 2 2 168.35 179.09 30.09 o -6 2 2 231.61 205.42 23.58 o -5 2 2 2168.89 2121.35 34.63 o -4 2 2 1371.23 1354.54 15.71 o -3 2 2 23.86 18.47 2.17 o -2 2 2 661.21 671.02 10.16 o -1 2 2 8204.67 8442.21 66.97 o 0 2 2 563.77 487.94 11.89 o 1 2 2 8333.18 8470.08 91.07 o 2 2 2 662.99 667.85 17.39 o 3 2 2 22.82 20.06 4.53 o 4 2 2 1369.19 1399.76 28.40 o 5 2 2 2182.09 2150.43 40.19 o 6 2 2 221.97 225.06 19.31 o 7 2 2 167.84 185.58 16.73 o 8 2 2 87.64 106.70 20.99 o -8 3 2 33.34 49.54 17.46 o -7 3 2 61.74 69.80 17.79 o -6 3 2 78.54 85.94 12.58 o -5 3 2 55.45 65.26 7.53 o -4 3 2 668.35 609.53 12.48 o -3 3 2 629.29 597.64 9.34 o -2 3 2 1075.92 1096.28 15.05 o -1 3 2 8551.53 8815.15 71.18 o 0 3 2 433.30 400.44 10.15 o 1 3 2 8604.47 8856.94 86.61 o 2 3 2 1064.48 1081.64 21.18 o 3 3 2 635.91 584.73 30.35 o 4 3 2 658.56 607.59 30.39 o 5 3 2 53.02 69.64 9.30 o 6 3 2 79.97 76.25 10.54 o 7 3 2 64.13 68.41 11.44 o 8 3 2 34.09 28.19 12.42 o -8 4 2 558.55 490.38 44.50 o -7 4 2 528.95 547.79 42.04 o -6 4 2 2071.28 2009.23 50.54 o -5 4 2 56.34 66.19 9.22 o -4 4 2 380.30 371.47 13.36 o -3 4 2 928.67 908.01 13.14 o -2 4 2 1439.31 1454.56 19.48 o -1 4 2 151.74 164.48 6.40 o 0 4 2 19.10 25.30 3.37 o 1 4 2 141.53 164.03 7.39 o 2 4 2 1437.27 1481.54 27.08 o 3 4 2 958.50 952.82 22.67 o 4 4 2 367.39 363.98 24.73 o 5 4 2 55.03 49.52 8.47 o 6 4 2 2056.73 2017.47 43.74 o 7 4 2 525.71 503.43 28.08 o 8 4 2 569.75 559.11 39.27 o -7 5 2 119.21 110.64 21.15 o -6 5 2 149.74 141.63 16.53 o -5 5 2 188.77 168.02 14.45 o -4 5 2 935.31 928.92 26.24 o -3 5 2 1160.54 1130.11 16.97 o -2 5 2 3626.61 3559.60 38.68 o -1 5 2 2913.92 3030.84 36.66 o 0 5 2 2380.14 2406.18 29.20 o 1 5 2 2955.98 2995.90 34.88 o 2 5 2 3586.41 3511.94 39.08 o 3 5 2 1149.00 1075.41 25.89 o 4 5 2 925.83 902.36 25.26 o 5 5 2 190.24 199.32 15.24 o 6 5 2 151.09 169.89 15.53 o 7 5 2 114.99 112.25 14.28 o -7 6 2 647.79 633.59 34.00 o -6 6 2 414.71 363.40 36.95 o -5 6 2 605.73 584.62 26.72 o -4 6 2 613.20 595.32 33.98 o -3 6 2 30.73 29.71 4.85 o -2 6 2 188.07 170.96 9.44 o -1 6 2 624.40 679.48 14.97 o 0 6 2 708.86 700.98 14.61 o 1 6 2 618.61 654.91 14.64 o 2 6 2 194.35 184.74 8.51 o 3 6 2 31.27 35.83 6.95 o 4 6 2 607.13 604.14 21.60 o 5 6 2 611.62 607.33 23.20 o 6 6 2 407.35 408.29 24.07 o 7 6 2 648.38 660.11 26.76 o -7 7 2 23.28 15.19 16.63 o -6 7 2 3.97 9.27 8.81 o -5 7 2 1181.85 1241.10 40.43 o -4 7 2 864.60 840.34 31.36 o -3 7 2 1031.11 1035.77 33.13 o -2 7 2 1303.94 1306.46 24.51 o -1 7 2 372.26 405.61 13.77 o 0 7 2 202.98 207.28 10.78 o 1 7 2 377.77 398.63 12.38 o 2 7 2 1333.37 1270.92 26.33 o 3 7 2 1021.49 1046.77 27.09 o 4 7 2 865.53 844.67 23.89 o 5 7 2 1181.47 1192.97 30.72 o 6 7 2 3.85 4.54 6.20 o 7 7 2 23.56 24.28 8.33 o -6 8 2 177.03 220.77 22.48 o -5 8 2 270.05 314.70 32.81 o -4 8 2 1078.72 1100.23 51.35 o -3 8 2 232.73 257.21 20.25 o -2 8 2 128.12 127.52 9.67 o -1 8 2 84.69 83.64 8.30 o 0 8 2 1445.20 1426.37 26.92 o 1 8 2 86.81 78.16 6.56 o 2 8 2 125.91 123.79 8.90 o 3 8 2 229.64 195.56 13.48 o 4 8 2 1092.15 1031.71 27.85 o 5 8 2 270.08 251.74 17.07 o 6 8 2 176.36 197.33 16.31 o -6 9 2 133.82 167.37 21.00 o -5 9 2 49.95 44.30 11.93 o -4 9 2 1069.78 1095.41 39.02 o -3 9 2 572.49 582.00 29.77 o -2 9 2 199.93 194.95 14.52 o -1 9 2 334.92 331.15 16.05 o 0 9 2 1150.61 1149.35 28.69 o 1 9 2 325.12 324.96 17.40 o 2 9 2 198.08 209.10 12.13 o 3 9 2 573.26 584.39 21.25 o 4 9 2 1084.36 1086.55 29.64 o 5 9 2 48.86 54.27 9.80 o 6 9 2 136.62 145.42 15.01 o -5 10 2 85.92 64.21 13.67 o -4 10 2 15.13 18.42 9.46 o -3 10 2 440.86 443.46 54.52 o -2 10 2 409.65 420.84 20.80 o -1 10 2 517.06 500.60 37.94 o 0 10 2 10.42 7.12 5.17 o 1 10 2 528.78 490.68 19.50 o 2 10 2 418.30 434.53 24.15 o 3 10 2 443.30 434.74 22.71 o 4 10 2 13.01 13.48 6.95 o 5 10 2 86.70 71.80 11.32 o -5 11 2 179.39 168.10 39.31 o -4 11 2 37.57 32.02 24.29 o -3 11 2 525.24 477.58 33.52 o -2 11 2 200.32 204.53 28.92 o -1 11 2 812.05 829.07 32.18 o 0 11 2 7.50 3.94 6.92 o 1 11 2 816.61 866.28 36.40 o 2 11 2 208.45 236.14 16.32 o 3 11 2 536.58 542.33 35.24 o 4 11 2 36.20 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