#------------------------------------------------------------------------------ #$Date: 2016-04-06 19:49:14 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181917 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/16/2241624.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_2241624 _cell_angle_alpha 90.000 _cell_angle_beta 128.751 _cell_angle_gamma 90.000 _cell_length_a 16.8603 _cell_length_b 7.2655 _cell_length_c 14.4534 _exptl_crystal_F_000 736.00 _reflns_d_resolution_high 0.7706 _cod_data_source_file hb7574Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' job in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 147.37 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 0 420.85 516.29 30.38 o 6 0 0 17.63 95.40 3.98 o 8 0 0 0.36 0.16 1.99 o 10 0 0 1666.03 1692.80 34.18 o 12 0 0 83.89 97.20 7.12 o 14 0 0 67.32 76.36 7.08 o 16 0 0 2594.87 2608.58 43.43 o 3 1 0 299.84 316.92 4.42 o 5 1 0 1494.98 1777.64 36.70 o 7 1 0 34.95 33.93 3.00 o 9 1 0 6.09 4.90 1.62 o 11 1 0 1958.77 1992.86 25.27 o 13 1 0 95.40 106.74 5.09 o 15 1 0 1795.10 1771.08 22.00 o 0 2 0 257.19 273.95 5.31 o 2 2 0 1667.30 1687.84 16.63 o 4 2 0 5899.04 5720.21 63.96 o 6 2 0 2074.10 2244.25 24.17 o 8 2 0 225.41 244.26 4.45 o 10 2 0 1372.32 1382.82 16.60 o 12 2 0 14.21 10.76 2.24 o 14 2 0 172.04 151.45 5.20 o 16 2 0 13.28 16.06 2.91 o 1 3 0 78.78 171.21 3.18 o 3 3 0 1804.28 2045.23 20.50 o 5 3 0 6601.13 6359.05 60.26 o 7 3 0 687.01 710.50 9.42 o 9 3 0 769.09 770.63 10.47 o 11 3 0 67.20 75.13 3.52 o 13 3 0 72.96 82.44 3.91 o 15 3 0 268.03 296.09 7.36 o 0 4 0 5.24 3.64 1.95 o 2 4 0 263.44 256.62 5.99 o 4 4 0 507.03 434.09 6.07 o 6 4 0 12163.16 11531.33 108.31 o 8 4 0 37.34 39.30 2.54 o 10 4 0 10905.50 10158.96 133.14 o 12 4 0 158.76 170.33 5.25 o 14 4 0 729.31 703.80 11.39 o 1 5 0 20.85 24.87 1.73 o 3 5 0 11.58 16.90 1.75 o 5 5 0 2335.02 2297.86 24.01 o 7 5 0 45.33 67.34 3.17 o 9 5 0 1305.26 1242.78 16.14 o 11 5 0 673.85 709.92 15.05 o 13 5 0 7.71 10.10 2.70 o 0 6 0 524.79 562.69 11.16 o 2 6 0 418.12 409.11 8.81 o 4 6 0 7.98 14.98 2.19 o 6 6 0 1071.41 974.91 12.40 o 8 6 0 50.88 77.77 5.79 o 10 6 0 521.72 511.38 9.61 o 12 6 0 1127.54 1157.95 19.35 o 1 7 0 511.08 535.04 9.54 o 3 7 0 1564.26 1537.04 19.58 o 5 7 0 1483.63 1607.88 20.32 o 7 7 0 280.46 258.72 6.80 o 9 7 0 116.34 112.99 6.40 o 11 7 0 407.72 425.66 12.29 o 0 8 0 2390.18 2341.77 40.52 o 2 8 0 20.85 34.02 3.77 o 4 8 0 2285.10 2246.78 27.87 o 6 8 0 702.05 659.47 23.95 o 8 8 0 4.10 -0.14 4.16 o 1 9 0 248.79 240.16 13.04 o 3 9 0 10.69 11.83 4.44 o 5 9 0 1106.18 1053.09 23.82 o -17 1 1 0.17 -3.56 3.56 o -15 1 1 841.11 862.59 14.42 o -13 1 1 36.16 28.89 4.24 o -11 1 1 30.67 25.38 2.89 o -9 1 1 128.97 153.21 4.53 o -7 1 1 2.31 1.13 1.14 o -5 1 1 1891.63 1917.14 25.09 o -1 1 1 1260.54 1080.49 15.04 o 3 1 1 1644.15 1474.67 15.60 o 5 1 1 433.49 534.25 7.50 o 7 1 1 176.66 181.90 4.00 o 9 1 1 12.69 13.99 2.08 o 11 1 1 728.40 766.11 10.55 o 13 1 1 28.64 34.85 3.43 o 15 1 1 288.05 297.61 7.46 o -16 2 1 1155.94 1123.14 16.06 o -14 2 1 2913.28 2921.17 33.07 o -12 2 1 117.10 120.93 5.08 o -10 2 1 4369.87 4376.13 50.72 o -8 2 1 917.99 916.44 12.39 o -6 2 1 3720.33 3562.06 40.74 o -2 2 1 386.63 370.08 4.53 o 4 2 1 39.99 27.96 1.35 o 6 2 1 10103.65 9197.17 102.31 o 8 2 1 24.21 24.86 1.68 o 10 2 1 4142.32 4188.48 44.53 o 12 2 1 2081.95 2079.68 23.76 o 14 2 1 252.43 226.85 6.81 o -15 3 1 422.62 391.56 8.44 o -13 3 1 1486.55 1462.83 18.52 o -11 3 1 589.13 558.81 15.02 o -9 3 1 10592.44 9875.63 100.92 o -7 3 1 16.28 30.80 1.91 o -5 3 1 3129.12 3102.91 35.02 o -3 3 1 7494.43 7734.16 85.44 o -1 3 1 822.96 735.24 10.43 o 1 3 1 1750.07 1800.70 17.04 o 3 3 1 804.88 975.64 9.96 o 5 3 1 70.33 121.50 3.61 o 7 3 1 175.16 201.23 4.05 o 9 3 1 376.83 385.00 6.44 o 11 3 1 4189.50 4092.47 48.38 o 13 3 1 245.74 247.79 7.77 o 15 3 1 119.14 95.70 6.51 o -16 4 1 136.17 126.85 7.70 o -14 4 1 62.18 69.12 4.35 o -12 4 1 25.05 23.39 2.74 o -10 4 1 1042.80 1098.15 14.41 o -8 4 1 58.61 81.16 4.70 o -6 4 1 1963.99 2003.54 20.88 o -4 4 1 2824.80 2977.31 29.69 o -2 4 1 30.18 18.29 1.58 o 0 4 1 38.61 36.79 1.88 o 2 4 1 58.37 70.99 2.24 o 4 4 1 3.43 9.60 1.38 o 6 4 1 797.86 875.00 11.40 o 8 4 1 258.32 253.06 5.23 o 10 4 1 2.11 2.09 1.67 o 12 4 1 23.82 31.01 4.19 o 14 4 1 4.19 5.94 4.53 o -15 5 1 195.36 194.54 9.07 o -13 5 1 796.93 831.26 13.04 o -11 5 1 372.38 389.08 8.37 o -9 5 1 1436.61 1530.53 19.07 o -7 5 1 332.94 319.94 5.69 o -5 5 1 640.70 704.04 10.74 o -3 5 1 1214.35 1263.45 15.46 o -1 5 1 3.33 2.99 1.29 o 1 5 1 148.58 189.26 4.06 o 3 5 1 21.35 10.49 1.62 o 5 5 1 2043.80 2103.09 22.19 o 7 5 1 2494.44 2555.13 57.02 o 9 5 1 91.39 76.32 3.66 o 11 5 1 318.53 309.92 8.78 o 13 5 1 246.89 241.51 12.05 o -12 6 1 35.68 50.89 4.18 o -10 6 1 2266.01 2336.72 27.95 o -8 6 1 1477.60 1380.42 16.41 o -6 6 1 4.30 6.64 2.09 o -4 6 1 6681.37 6423.81 67.45 o -2 6 1 10.83 10.90 1.94 o 0 6 1 2596.06 2641.39 27.81 o 2 6 1 8.73 14.52 2.36 o 4 6 1 2014.80 1975.87 23.17 o 6 6 1 5311.54 5374.50 53.01 o 8 6 1 299.32 334.65 7.29 o 10 6 1 191.21 152.70 7.52 o 12 6 1 1391.89 1381.20 22.11 o -11 7 1 190.74 182.84 7.85 o -9 7 1 266.39 225.43 7.35 o -7 7 1 1.81 1.28 2.52 o -5 7 1 194.49 212.23 6.13 o -3 7 1 1078.10 1100.11 14.23 o -1 7 1 177.87 163.98 5.14 o 1 7 1 1711.19 1742.09 21.84 o 3 7 1 67.28 68.92 4.37 o 5 7 1 1216.83 1166.65 17.54 o 7 7 1 358.89 404.25 8.65 o 9 7 1 22.39 31.06 5.07 o -8 8 1 586.96 626.57 11.79 o -6 8 1 145.13 143.01 6.58 o -4 8 1 339.21 337.12 7.87 o -2 8 1 60.18 59.72 4.49 o 0 8 1 1409.63 1396.42 19.25 o 2 8 1 76.85 83.72 7.46 o 4 8 1 302.78 277.16 11.45 o 6 8 1 49.08 59.55 4.98 o 8 8 1 128.64 121.35 8.50 o -5 9 1 30.70 28.97 7.17 o -3 9 1 894.67 821.80 14.80 o -1 9 1 103.16 96.94 6.46 o 1 9 1 773.52 725.40 17.68 o 3 9 1 591.76 597.48 13.98 o -18 0 2 2024.25 2033.41 36.47 o -16 0 2 42.37 59.94 7.28 o -14 0 2 9874.76 9522.43 170.98 o -12 0 2 14.70 5.35 3.06 o -10 0 2 2953.97 2921.57 55.03 o -8 0 2 7536.82 6998.05 123.92 o -6 0 2 4800.78 4659.39 82.94 o 0 0 2 213.14 315.86 4.87 o 4 0 2 188.30 197.00 4.30 o 6 0 2 7.60 24.78 3.10 o 8 0 2 308.43 316.05 7.26 o 10 0 2 128.91 133.22 5.34 o 12 0 2 12580.44 12090.15 174.49 o 14 0 2 4.12 8.88 3.98 o -17 1 2 197.07 207.96 8.31 o -15 1 2 460.82 478.67 11.22 o -13 1 2 2564.74 2516.08 81.21 o -11 1 2 17.12 15.53 3.78 o -9 1 2 159.82 204.77 5.09 o -7 1 2 1062.24 1024.94 14.75 o -5 1 2 210.50 271.94 4.85 o -1 1 2 12.87 10.47 0.72 o 3 1 2 2123.10 1973.64 22.76 o 5 1 2 92.85 114.59 2.34 o 7 1 2 315.10 335.39 5.13 o 9 1 2 0.27 -0.21 1.86 o 11 1 2 291.98 291.03 5.76 o 13 1 2 1580.28 1583.53 19.49 o 15 1 2 7.25 7.34 2.66 o -18 2 2 4.75 9.26 4.30 o -16 2 2 14.56 14.64 3.47 o -14 2 2 1239.15 1238.65 17.84 o -12 2 2 0.30 4.08 1.87 o -10 2 2 1308.95 1434.10 18.62 o -8 2 2 4663.92 4733.37 106.16 o -6 2 2 580.86 632.62 8.82 o -4 2 2 7447.63 7094.59 169.05 o -2 2 2 638.69 692.85 9.64 o 0 2 2 18.03 25.21 1.34 o 2 2 2 6667.29 6441.91 82.25 o 4 2 2 13.69 17.12 1.96 o 6 2 2 1.04 5.01 1.14 o 8 2 2 424.71 467.68 5.98 o 10 2 2 124.69 126.23 3.82 o 12 2 2 8.61 7.55 1.46 o 14 2 2 0.48 3.65 3.63 o -17 3 2 227.42 214.96 7.80 o -15 3 2 10.61 6.86 3.51 o -13 3 2 471.04 507.21 8.79 o -11 3 2 13.50 14.50 1.98 o -9 3 2 4379.52 4481.65 51.85 o -7 3 2 1334.81 1385.02 17.68 o -5 3 2 211.73 166.36 3.13 o -3 3 2 2057.68 2007.22 21.76 o -1 3 2 2529.63 2583.92 30.09 o 1 3 2 2642.24 3111.02 30.36 o 3 3 2 2146.13 2283.87 21.24 o 5 3 2 108.63 140.07 3.03 o 7 3 2 4622.15 4674.44 90.05 o 9 3 2 1.35 2.96 2.05 o 11 3 2 601.41 576.22 17.88 o 13 3 2 44.72 39.86 4.17 o -16 4 2 251.83 258.08 11.41 o -14 4 2 1489.81 1501.68 19.61 o -12 4 2 296.63 314.40 6.82 o -10 4 2 429.72 456.35 11.19 o -8 4 2 7389.75 7059.54 73.22 o -6 4 2 456.32 462.94 6.55 o -4 4 2 4218.90 4195.72 44.08 o -2 4 2 22.07 11.56 1.44 o 0 4 2 155.87 150.58 3.99 o 2 4 2 12900.57 12004.75 121.83 o 4 4 2 39.99 35.97 1.84 o 6 4 2 12565.55 11392.84 127.35 o 8 4 2 2042.47 2176.27 27.74 o 10 4 2 340.41 336.44 8.04 o 12 4 2 1042.47 1003.66 18.79 o -15 5 2 17.45 17.21 3.97 o -13 5 2 293.83 295.61 7.53 o -11 5 2 555.31 540.26 9.43 o -9 5 2 482.82 496.22 12.27 o -7 5 2 2197.29 2157.97 22.96 o -5 5 2 338.23 351.64 6.27 o -3 5 2 1637.16 1571.84 20.39 o -1 5 2 1488.77 1516.90 16.78 o 1 5 2 1106.64 1132.58 14.25 o 3 5 2 348.96 414.66 6.58 o 5 5 2 428.29 448.38 7.43 o 7 5 2 1681.57 1760.31 23.57 o 9 5 2 2.53 4.97 3.04 o 11 5 2 13.19 18.50 4.92 o -14 6 2 7.15 10.35 4.50 o -12 6 2 176.68 191.90 6.88 o -10 6 2 485.39 456.95 9.01 o -8 6 2 72.28 48.27 2.95 o -6 6 2 156.44 133.16 4.57 o -4 6 2 132.43 132.57 4.48 o -2 6 2 2701.47 2743.62 28.77 o 0 6 2 3682.47 3629.95 50.83 o 2 6 2 776.19 802.10 12.53 o 4 6 2 761.53 689.54 10.53 o 6 6 2 424.08 495.02 8.72 o 8 6 2 138.01 120.42 8.38 o 10 6 2 131.68 137.09 7.05 o -11 7 2 5.90 8.79 3.98 o -9 7 2 561.92 580.48 10.39 o -7 7 2 212.03 229.67 6.57 o -5 7 2 266.69 261.34 8.36 o -3 7 2 1466.11 1524.68 18.23 o -1 7 2 70.77 64.98 3.64 o 1 7 2 2083.76 2127.92 23.84 o 3 7 2 33.29 39.28 3.55 o 5 7 2 33.03 21.67 3.20 o 7 7 2 1043.11 1044.63 17.57 o 9 7 2 858.60 835.61 16.24 o -10 8 2 922.21 866.48 16.95 o -8 8 2 1378.81 1346.38 19.00 o -6 8 2 13.97 13.54 3.73 o -4 8 2 1410.87 1392.38 17.88 o -2 8 2 1556.18 1540.88 19.23 o 0 8 2 1273.17 1268.08 17.93 o 2 8 2 920.62 903.25 14.28 o 4 8 2 61.92 50.06 6.08 o 6 8 2 219.61 223.57 8.34 o -5 9 2 28.08 26.55 4.62 o -3 9 2 484.10 461.87 11.38 o -1 9 2 162.65 154.27 7.96 o 1 9 2 86.13 76.06 5.78 o 3 9 2 17.58 15.18 4.81 o -17 1 3 41.12 37.69 4.98 o -15 1 3 38.14 33.73 3.99 o -13 1 3 923.90 942.56 15.85 o -11 1 3 1756.60 1836.50 26.02 o -9 1 3 10.29 19.35 1.92 o -5 1 3 1902.73 2112.28 24.35 o -1 1 3 176.94 184.60 2.55 o 1 1 3 499.36 707.43 7.25 o 3 1 3 820.43 1013.71 11.39 o 5 1 3 64.46 69.42 2.01 o 7 1 3 76.99 94.09 2.58 o 9 1 3 412.92 427.63 6.60 o 11 1 3 27.31 31.78 2.40 o 13 1 3 2573.91 2553.94 32.08 o -18 2 3 753.27 723.79 12.89 o -16 2 3 115.74 114.18 5.90 o -14 2 3 1882.55 1908.79 25.10 o -12 2 3 6350.84 6210.66 125.84 o -10 2 3 1479.56 1516.69 19.48 o -8 2 3 8863.84 8030.33 89.65 o -6 2 3 6.24 2.31 0.89 o -4 2 3 11136.42 8725.75 215.23 o 0 2 3 1772.03 1906.88 18.81 o 2 2 3 3959.43 3564.43 36.97 o 4 2 3 2637.10 2617.67 30.54 o 6 2 3 1083.30 1086.02 14.35 o 8 2 3 4988.16 5051.21 60.00 o 10 2 3 85.81 84.01 4.37 o 12 2 3 2315.06 2299.55 29.69 o 14 2 3 1446.66 1453.35 21.52 o -17 3 3 1074.99 1055.77 15.95 o -15 3 3 158.81 166.00 5.81 o -13 3 3 3664.14 3545.82 42.85 o -11 3 3 116.68 120.54 4.33 o -9 3 3 1947.42 2036.94 25.21 o -7 3 3 1171.65 1492.36 18.82 o -5 3 3 460.62 508.46 6.96 o -3 3 3 733.86 758.82 11.49 o -1 3 3 3532.66 3317.82 34.77 o 1 3 3 331.15 433.30 5.65 o 3 3 3 21716.87 20283.24 498.45 o 5 3 3 486.55 475.99 7.80 o 7 3 3 4104.88 4129.69 48.25 o 9 3 3 261.85 262.14 6.47 o 11 3 3 30.33 25.71 5.61 o 13 3 3 54.25 45.24 4.92 o -16 4 3 78.87 79.76 5.13 o -14 4 3 55.43 62.02 3.95 o -12 4 3 840.11 785.87 11.73 o -10 4 3 743.76 766.96 11.01 o -8 4 3 1879.84 2112.45 22.15 o -6 4 3 581.45 647.47 8.30 o -4 4 3 327.67 325.37 5.47 o -2 4 3 413.52 386.54 5.70 o 0 4 3 824.16 826.63 17.85 o 2 4 3 1161.17 1122.18 12.67 o 4 4 3 237.34 259.22 4.70 o 6 4 3 1830.75 1740.10 22.54 o 8 4 3 184.03 187.50 5.74 o 10 4 3 0.01 2.29 2.90 o 12 4 3 93.37 98.75 6.95 o -15 5 3 1.48 -3.59 3.59 o -13 5 3 807.78 896.75 13.71 o -11 5 3 86.39 85.29 4.33 o -9 5 3 1236.38 1221.33 35.86 o -7 5 3 653.78 712.10 9.52 o -5 5 3 505.11 505.01 7.97 o -3 5 3 374.46 449.87 6.85 o -1 5 3 3744.61 3822.27 41.02 o 1 5 3 17.58 18.41 1.97 o 3 5 3 3809.51 3898.30 38.95 o 5 5 3 59.96 83.08 4.41 o 7 5 3 1537.87 1503.61 20.83 o 9 5 3 1578.90 1588.24 22.36 o 11 5 3 16.43 27.89 5.63 o -14 6 3 152.38 157.41 7.33 o -12 6 3 631.32 648.99 11.48 o -10 6 3 15.25 15.14 2.96 o -8 6 3 3133.24 3238.34 36.23 o -6 6 3 712.17 668.92 10.33 o -4 6 3 562.60 563.77 9.29 o -2 6 3 4285.10 4312.06 43.23 o 0 6 3 474.52 457.80 7.98 o 2 6 3 5419.96 5496.55 64.02 o 4 6 3 327.49 386.47 7.38 o 6 6 3 398.70 350.99 8.71 o 8 6 3 2523.28 2576.65 33.91 o 10 6 3 260.50 257.95 14.60 o -13 7 3 80.45 91.26 9.53 o -11 7 3 3.19 4.31 3.76 o -9 7 3 117.46 126.51 5.78 o -7 7 3 2887.59 2680.30 62.57 o -5 7 3 3.20 6.44 2.43 o -3 7 3 1370.78 1409.02 17.21 o -1 7 3 84.05 92.88 4.55 o 1 7 3 112.76 126.28 5.21 o 3 7 3 54.16 70.85 4.55 o 5 7 3 58.72 65.37 4.46 o 7 7 3 38.15 35.87 4.84 o -10 8 3 76.43 77.54 6.12 o -8 8 3 27.52 28.84 4.08 o -6 8 3 1.59 5.19 3.20 o -4 8 3 1225.31 1227.22 16.40 o -2 8 3 142.21 146.63 6.08 o 0 8 3 155.52 148.27 6.25 o 2 8 3 1021.13 976.35 15.05 o 4 8 3 246.83 241.00 8.36 o 6 8 3 144.29 123.43 6.41 o -5 9 3 149.21 170.02 8.14 o -3 9 3 769.46 751.46 13.15 o -1 9 3 296.30 260.22 9.42 o 1 9 3 305.84 280.31 10.49 o -18 0 4 251.79 212.63 15.23 o -16 0 4 97.11 125.91 18.88 o -14 0 4 614.48 685.30 18.17 o -12 0 4 10766.53 9723.90 172.62 o -10 0 4 1214.35 1291.68 26.54 o -8 0 4 14.81 103.82 5.56 o -4 0 4 1139.09 1152.24 23.37 o 4 0 4 35.68 71.80 2.78 o 6 0 4 548.13 556.83 10.25 o 8 0 4 1961.91 1967.27 38.98 o 10 0 4 722.20 709.01 13.92 o 12 0 4 95.11 89.39 6.07 o -19 1 4 17.60 15.57 5.68 o -17 1 4 1532.10 1430.11 23.73 o -15 1 4 60.14 64.95 5.90 o -13 1 4 3178.26 3287.56 44.40 o -11 1 4 3060.36 3099.37 44.28 o -9 1 4 2.19 2.34 1.25 o -7 1 4 4384.40 4722.15 59.46 o -5 1 4 3907.71 3465.99 38.90 o -3 1 4 475.00 543.94 6.22 o 1 1 4 135.44 122.60 1.87 o 3 1 4 905.25 940.23 10.68 o 5 1 4 592.61 631.65 7.75 o 7 1 4 49.47 45.24 1.96 o 9 1 4 1497.27 1531.54 29.32 o 11 1 4 30.28 38.59 3.77 o 13 1 4 514.27 506.50 10.59 o 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