#------------------------------------------------------------------------------ #$Date: 2016-04-06 19:38:30 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181911 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/10/2241068.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_2241068 _cell_angle_alpha 90.000 _cell_angle_beta 103.320 _cell_angle_gamma 90.000 _cell_length_a 7.9254 _cell_length_b 13.6161 _cell_length_c 9.4632 _exptl_crystal_F_000 500.00 _reflns_d_resolution_high 0.8303 _cod_data_source_file su5179Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Compound_I' _shelx_refln_list_code 4 _shelx_f_calc_maximum 175.98 _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+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 -10 0 860.89 853.08 25.89 o 2 -9 0 5428.18 5422.28 135.97 o 2 -8 0 617.91 620.11 19.06 o 2 -7 0 5745.62 5496.80 135.68 o 2 -6 0 3147.05 3127.58 77.09 o 7 -5 0 433.74 394.25 21.05 o 1 -4 0 8771.99 8698.63 220.74 o 7 -4 0 73.35 66.85 9.67 o 1 -3 0 9105.73 8702.32 215.33 o 2 -3 0 8833.95 8839.72 216.75 o 4 -3 0 8924.66 9223.16 222.73 o 5 -3 0 1603.20 1668.90 43.81 o 6 -3 0 1839.89 1815.96 54.05 o 7 -3 0 587.90 593.37 26.17 o 8 -3 0 473.51 502.63 25.60 o 0 -2 0 2064.42 2252.88 63.72 o 1 -2 0 5362.02 5428.53 135.40 o 2 -2 0 2019.89 2147.70 39.28 o 3 -2 0 11896.81 12296.41 295.83 o 4 -2 0 704.87 680.42 22.19 o 5 -2 0 334.10 322.39 10.24 o 6 -2 0 1633.81 1682.22 35.61 o 7 -2 0 862.16 892.33 34.70 o 8 -2 0 537.91 537.90 26.74 o 1 -1 0 2399.20 2626.18 36.45 o 2 -1 0 14570.68 14117.91 473.19 o 3 -1 0 4874.21 5038.26 121.18 o 4 -1 0 2850.07 2985.35 66.99 o 5 -1 0 6282.81 6244.34 124.31 o 6 -1 0 291.53 274.43 10.44 o 7 -1 0 325.13 344.63 12.68 o 8 -1 0 552.14 546.15 27.59 o 9 -1 0 262.70 252.88 19.34 o 1 0 0 1270.72 1362.62 20.15 o 2 0 0 5378.36 5587.49 69.12 o 3 0 0 10893.70 10654.35 150.93 o 4 0 0 5246.84 5590.00 100.36 o 5 0 0 663.21 650.18 16.92 o 6 0 0 214.88 216.26 9.31 o 7 0 0 2598.88 2589.19 53.76 o 8 0 0 273.46 298.39 20.20 o 9 0 0 0.40 -1.42 4.55 o 1 1 0 2336.15 2474.74 36.79 o 2 1 0 13634.29 13514.93 192.75 o 3 1 0 4764.62 4817.65 71.17 o 4 1 0 2768.11 2808.86 44.61 o 5 1 0 6151.00 6027.40 119.19 o 6 1 0 312.97 304.14 11.58 o 7 1 0 318.82 325.01 13.32 o 8 1 0 562.85 581.55 19.40 o 9 1 0 273.58 287.30 21.05 o 0 2 0 2496.07 2719.00 47.22 o 1 2 0 5633.97 5577.52 96.14 o 2 2 0 2189.91 2240.96 33.44 o 3 2 0 11854.85 12134.07 172.71 o 4 2 0 826.76 797.09 15.27 o 5 2 0 284.56 266.95 8.52 o 6 2 0 1699.45 1717.32 38.11 o 7 2 0 861.83 898.25 25.10 o 8 2 0 536.50 524.19 19.06 o 9 2 0 356.48 401.08 25.89 o 1 3 0 9023.62 8866.32 107.87 o 2 3 0 8768.81 8839.15 125.74 o 3 3 0 4058.78 4048.27 51.58 o 4 3 0 9129.43 9106.51 113.54 o 5 3 0 1603.86 1592.95 23.91 o 6 3 0 1748.62 1714.97 31.51 o 7 3 0 602.28 585.59 20.20 o 8 3 0 491.11 510.21 27.17 o 9 3 0 50.62 61.59 8.55 o 0 4 0 602.15 637.50 14.26 o 1 4 0 8995.09 9020.42 128.26 o 2 4 0 5163.55 5112.97 74.77 o 3 4 0 3494.94 3536.61 53.79 o 4 4 0 281.07 275.07 8.15 o 5 4 0 124.45 120.24 5.83 o 6 4 0 5306.88 5174.09 80.28 o 7 4 0 76.22 77.74 6.17 o 8 4 0 336.78 331.49 36.13 o 9 4 0 570.96 574.31 32.43 o 1 5 0 8382.80 8414.47 103.96 o 2 5 0 1959.97 2008.46 39.29 o 3 5 0 4335.36 4438.11 68.53 o 4 5 0 5736.84 5641.82 84.60 o 5 5 0 451.94 482.63 18.35 o 6 5 0 778.51 753.27 17.68 o 7 5 0 470.84 439.55 13.36 o 8 5 0 321.13 348.44 16.48 o 0 6 0 11211.27 11443.99 210.21 o 1 6 0 4872.83 4890.93 62.39 o 2 6 0 3133.99 3101.47 48.32 o 3 6 0 2445.52 2432.62 48.10 o 4 6 0 680.25 692.65 15.42 o 5 6 0 260.43 273.08 9.25 o 6 6 0 1772.29 1718.51 32.34 o 7 6 0 536.50 573.69 16.48 o 8 6 0 395.97 391.31 18.09 o 1 7 0 1642.00 1653.74 23.88 o 2 7 0 5793.34 5512.63 82.32 o 3 7 0 1235.90 1196.55 22.75 o 4 7 0 1706.80 1692.02 30.50 o 5 7 0 2994.76 2974.35 49.60 o 6 7 0 491.95 455.92 13.47 o 7 7 0 15.79 19.23 9.24 o 8 7 0 360.04 388.72 18.59 o 0 8 0 12369.93 12125.84 212.90 o 1 8 0 1216.70 1261.97 19.71 o 2 8 0 592.04 642.49 13.01 o 3 8 0 4125.92 4169.73 65.28 o 4 8 0 824.49 844.15 18.72 o 5 8 0 598.18 575.31 15.10 o 6 8 0 21.91 12.43 4.10 o 7 8 0 1197.63 1265.04 36.10 o 8 8 0 147.49 158.22 12.39 o 1 9 0 792.46 783.95 14.86 o 2 9 0 5413.05 5445.07 70.91 o 3 9 0 1026.50 1029.55 21.55 o 4 9 0 862.50 870.09 19.55 o 5 9 0 2391.68 2397.26 42.82 o 6 9 0 47.74 47.90 10.95 o 7 9 0 82.46 80.67 10.16 o 0 10 0 3336.11 3362.86 65.94 o 1 10 0 1221.58 1182.31 19.85 o 2 10 0 842.33 829.50 15.35 o 3 10 0 1154.31 1151.78 23.90 o 4 10 0 231.05 243.85 9.54 o 5 10 0 132.42 138.90 10.45 o 6 10 0 542.19 563.52 22.01 o 7 10 0 393.14 394.56 19.26 o 1 11 0 1036.82 1005.79 18.16 o 2 11 0 1006.63 1003.60 22.04 o 3 11 0 708.28 709.77 17.72 o 4 11 0 1316.48 1305.29 27.36 o 5 11 0 516.82 515.33 20.61 o 6 11 0 174.77 178.48 18.21 o 0 12 0 382.45 403.37 15.02 o 1 12 0 1977.77 1975.96 31.03 o 2 12 0 757.23 762.21 18.95 o 3 12 0 219.27 215.90 9.58 o 4 12 0 222.13 245.16 20.48 o 5 12 0 55.88 59.19 8.85 o 6 12 0 570.05 577.85 23.82 o 1 13 0 727.38 736.96 18.93 o 2 13 0 187.47 184.96 9.22 o 3 13 0 509.07 501.83 22.90 o 4 13 0 1053.04 1075.50 32.98 o 5 13 0 27.17 34.26 7.73 o 0 14 0 737.77 721.80 22.80 o 1 14 0 761.62 768.87 20.01 o 2 14 0 324.24 325.31 12.62 o 3 14 0 193.79 214.68 17.78 o 4 14 0 120.98 132.36 12.45 o 1 15 0 190.99 200.59 10.35 o 2 15 0 327.16 321.77 16.52 o 3 15 0 382.76 414.31 55.90 o 0 16 0 714.85 748.40 37.83 o 1 16 0 65.41 67.80 9.54 o 2 16 0 40.11 38.74 7.78 o -2 -16 1 83.00 118.05 13.94 o -2 -15 1 353.33 384.58 23.04 o -1 -15 1 300.88 324.56 20.20 o -1 -14 1 198.79 169.82 14.51 o 0 -14 1 486.38 432.66 22.19 o 0 -13 1 57.96 53.19 8.53 o 0 -12 1 138.62 166.69 12.23 o 1 -12 1 2617.59 2553.55 70.54 o 0 -11 1 559.36 565.50 22.76 o 1 -11 1 25.17 21.62 5.12 o 1 -10 1 2554.39 2521.69 68.55 o 1 -9 1 202.85 208.22 10.52 o 2 -9 1 2218.87 2168.68 56.89 o 1 -8 1 172.65 159.58 8.82 o 2 -8 1 4126.28 4152.47 100.98 o 1 -7 1 68.64 60.87 4.84 o 2 -7 1 3947.11 4019.63 99.84 o 1 -6 1 8686.22 8673.31 206.80 o 2 -6 1 2475.73 2456.27 63.15 o -8 -5 1 422.88 417.01 24.18 o 0 -5 1 2648.33 2721.95 71.40 o 1 -5 1 604.51 629.32 13.58 o 2 -5 1 4082.51 4236.56 73.31 o 6 -5 1 3241.30 3125.02 86.19 o -9 -4 1 518.01 529.94 29.58 o -8 -4 1 32.97 29.01 8.25 o 0 -4 1 773.81 789.58 15.89 o 2 -4 1 1619.21 1622.85 29.75 o 4 -4 1 5944.60 5934.29 145.64 o 5 -4 1 81.19 73.39 7.40 o 6 -4 1 263.04 271.94 15.36 o -9 -3 1 281.95 294.20 14.78 o -8 -3 1 676.32 690.51 22.33 o 0 -3 1 4772.07 4942.56 84.37 o 1 -3 1 1700.92 1767.02 31.38 o 2 -3 1 2359.29 2323.17 40.53 o 3 -3 1 8196.62 8654.82 204.52 o 4 -3 1 1205.62 1156.59 33.57 o 5 -3 1 1574.93 1560.44 31.91 o 6 -3 1 1925.85 1907.84 56.89 o 7 -3 1 418.30 411.89 20.48 o -9 -2 1 386.43 417.58 25.03 o -8 -2 1 537.89 518.16 18.80 o -7 -2 1 1219.41 1228.56 44.09 o -1 -2 1 12679.54 12734.01 171.45 o 0 -2 1 10796.19 10783.08 264.24 o 2 -2 1 4933.49 5169.83 84.88 o 3 -2 1 2891.61 2870.92 54.31 o 4 -2 1 5220.50 5319.56 94.63 o 5 -2 1 711.52 713.75 23.04 o 6 -2 1 345.44 360.55 11.66 o 7 -2 1 982.26 946.67 36.13 o -9 -1 1 135.06 124.31 14.51 o -8 -1 1 116.18 108.30 8.94 o -7 -1 1 1578.16 1577.42 37.08 o -6 -1 1 502.66 500.07 23.61 o -5 -1 1 2466.40 2546.72 67.42 o -4 -1 1 4202.55 4371.22 115.49 o -3 -1 1 13224.72 13157.46 329.40 o -2 -1 1 6876.34 7587.55 182.34 o -1 -1 1 1130.16 1146.74 30.58 o 0 -1 1 7948.25 7759.84 388.35 o 1 -1 1 1819.98 1918.02 23.81 o 2 -1 1 11040.53 11213.36 158.04 o 3 -1 1 8.25 9.08 2.70 o 4 -1 1 3181.57 3234.21 59.84 o 5 -1 1 6555.62 6470.75 114.14 o 6 -1 1 503.44 512.30 15.05 o 7 -1 1 585.13 580.57 25.89 o 8 -1 1 532.96 580.86 27.59 o -9 0 1 32.02 40.11 10.24 o -8 0 1 1272.12 1303.37 48.93 o -7 0 1 1076.99 1103.32 22.43 o -6 0 1 0.00 -0.63 1.80 o -5 0 1 5851.34 5784.51 86.21 o -4 0 1 542.90 529.24 19.63 o -3 0 1 359.52 346.71 11.52 o -2 0 1 9254.09 9493.90 164.23 o -1 0 1 1316.14 1441.02 21.73 o 0 0 1 7910.16 7429.94 176.65 o 1 0 1 243.79 223.15 11.50 o 2 0 1 14919.70 14398.44 259.71 o 3 0 1 7026.29 7034.84 123.60 o 4 0 1 1610.61 1656.55 33.49 o 5 0 1 978.82 1002.47 23.42 o 6 0 1 48.68 55.28 5.33 o 7 0 1 2829.28 2781.19 57.20 o 8 0 1 1.96 0.57 4.27 o -9 1 1 141.59 138.53 15.08 o -8 1 1 112.94 116.43 8.99 o -7 1 1 1596.70 1624.15 29.80 o -6 1 1 525.34 524.63 11.14 o -5 1 1 2479.23 2472.59 34.70 o -4 1 1 4239.47 4433.15 57.06 o -3 1 1 13620.26 13528.75 164.52 o -2 1 1 6952.89 7314.58 104.83 o -1 1 1 1083.69 1148.08 19.31 o 0 1 1 8398.23 7820.80 308.41 o 1 1 1 1678.21 1800.12 34.69 o 2 1 1 11190.91 11358.08 194.90 o 3 1 1 3.66 4.68 1.78 o 4 1 1 3136.81 3237.41 61.25 o 5 1 1 6410.46 6192.57 115.15 o 6 1 1 502.76 507.29 16.06 o 7 1 1 584.71 565.09 18.16 o 8 1 1 540.34 547.58 28.16 o 9 1 1 195.75 174.09 16.78 o -9 2 1 370.01 371.50 25.03 o -8 2 1 561.32 558.03 36.84 o -7 2 1 1223.33 1243.58 25.53 o -6 2 1 1689.94 1708.86 26.20 o -5 2 1 6353.87 6290.37 80.55 o -4 2 1 1543.82 1629.93 23.44 o -3 2 1 3090.03 3154.12 41.01 o -2 2 1 9410.90 9535.92 116.94 o -1 2 1 12209.84 11837.75 188.82 o 0 2 1 11216.48 10695.15 494.67 o 1 2 1 22350.09 17736.94 1047.08 o 2 2 1 4525.09 4655.22 70.32 o 3 2 1 3120.39 3128.93 45.90 o 4 2 1 5228.95 5314.19 97.35 o 5 2 1 775.38 765.27 19.90 o 6 2 1 318.03 336.20 18.06 o 7 2 1 979.29 1025.48 27.24 o 8 2 1 353.98 350.17 15.08 o -9 3 1 278.93 288.74 15.27 o -8 3 1 694.18 718.64 23.09 o -7 3 1 775.77 763.42 18.43 o -6 3 1 143.95 142.70 7.04 o -5 3 1 211.58 223.07 6.76 o -4 3 1 8201.26 8016.72 100.39 o -3 3 1 1145.29 1119.07 16.49 o -2 3 1 7107.93 7203.71 89.13 o 0 3 1 4624.71 4771.48 69.35 o 1 3 1 1682.84 1723.45 32.41 o 2 3 1 2335.43 2226.92 34.65 o 3 3 1 8188.21 8281.74 120.36 o 4 3 1 1292.10 1272.02 22.32 o 5 3 1 1627.60 1639.93 35.80 o 6 3 1 1964.55 1910.49 42.54 o 7 3 1 424.79 422.12 15.98 o 8 3 1 101.45 116.82 13.23 o -9 4 1 540.70 563.78 21.86 o -8 4 1 30.98 25.94 4.50 o -7 4 1 612.08 600.34 23.23 o -6 4 1 4204.78 4068.96 64.90 o -5 4 1 159.02 154.90 4.85 o -4 4 1 1803.99 1799.04 25.53 o -3 4 1 2546.74 2546.04 40.29 o -2 4 1 5228.78 5230.70 65.75 o -1 4 1 1003.99 1049.37 15.20 o 0 4 1 744.81 767.60 11.64 o 1 4 1 30970.10 25970.51 1716.38 o 2 4 1 1645.68 1630.56 31.66 o 3 4 1 2117.78 2301.40 36.54 o 4 4 1 5980.40 5952.75 88.37 o 5 4 1 82.07 77.24 4.85 o 6 4 1 301.10 320.43 26.74 o 7 4 1 68.32 69.29 7.74 o 8 4 1 981.64 995.05 29.55 o -9 5 1 157.29 139.95 17.07 o -8 5 1 434.80 435.83 14.40 o -7 5 1 305.32 284.97 10.71 o -6 5 1 136.16 140.15 8.34 o -5 5 1 151.63 156.91 6.87 o -4 5 1 8338.06 8250.41 121.03 o -3 5 1 2465.22 2617.98 41.87 o -2 5 1 1970.17 1975.04 27.12 o -1 5 1 14281.34 14168.59 173.27 o 0 5 1 2690.18 2773.29 36.26 o 1 5 1 620.58 650.00 12.53 o 2 5 1 3965.52 4113.61 62.14 o 3 5 1 6701.41 6773.36 99.14 o 4 5 1 1659.80 1621.87 28.40 o 5 5 1 1283.74 1296.03 31.32 o 6 5 1 3196.51 3151.72 52.24 o 7 5 1 133.89 131.64 9.72 o 8 5 1 175.21 166.46 11.80 o -8 6 1 491.33 485.31 15.92 o -7 6 1 280.82 299.10 11.20 o -6 6 1 1952.48 1900.97 35.35 o -5 6 1 2469.27 2469.69 44.67 o -4 6 1 138.24 137.04 6.22 o -3 6 1 3044.99 3159.29 50.03 o -2 6 1 6775.72 6926.96 87.23 o -1 6 1 2315.24 2379.93 32.33 o 0 6 1 2376.44 2366.96 32.05 o 1 6 1 8547.17 8312.48 121.19 o 2 6 1 2572.86 2525.12 39.83 o 3 6 1 1970.24 1987.80 33.20 o 4 6 1 2480.18 2403.80 39.82 o 5 6 1 545.25 546.39 13.77 o 6 6 1 411.76 392.94 18.92 o 7 6 1 578.80 593.65 21.52 o 8 6 1 259.97 277.75 15.16 o -8 7 1 110.72 109.98 10.65 o -7 7 1 1064.05 1062.43 24.46 o -6 7 1 204.75 183.08 8.63 o -5 7 1 1065.90 1083.96 22.85 o -4 7 1 1090.19 1061.17 21.75 o -3 7 1 5976.42 5857.10 88.24 o -2 7 1 4464.84 4522.41 58.90 o -1 7 1 2687.10 2701.16 36.78 o 0 7 1 2399.56 2351.97 32.44 o 1 7 1 72.79 67.14 3.99 o 2 7 1 4036.42 3986.30 61.21 o 3 7 1 1300.92 1258.51 23.35 o 4 7 1 775.05 759.95 16.62 o 5 7 1 2591.55 2598.24 44.20 o 6 7 1 629.83 568.80 20.41 o 7 7 1 292.30 267.26 14.38 o 8 7 1 277.97 275.86 23.47 o -8 8 1 585.86 572.87 40.96 o -7 8 1 561.51 583.59 28.73 o -6 8 1 80.66 75.63 6.42 o -5 8 1 3224.37 3172.63 53.31 o -4 8 1 367.75 372.15 11.40 o -3 8 1 621.54 604.81 14.65 o -2 8 1 1214.70 1184.83 18.93 o -1 8 1 1369.20 1303.27 20.33 o 0 8 1 7042.13 6990.77 88.92 o 1 8 1 186.51 192.65 6.85 o 2 8 1 4016.05 3953.40 62.08 o 3 8 1 2915.03 2799.05 45.80 o 4 8 1 355.07 353.87 10.54 o 5 8 1 226.32 232.93 12.54 o 6 8 1 15.93 30.99 8.68 o 7 8 1 966.33 913.90 29.64 o -7 9 1 543.75 566.79 24.46 o -6 9 1 141.66 139.14 7.95 o -5 9 1 802.40 774.80 19.06 o -4 9 1 243.27 243.46 9.47 o -3 9 1 2702.68 2590.74 44.11 o -2 9 1 2502.70 2523.90 35.98 o -1 9 1 271.37 258.75 7.16 o 0 9 1 2953.38 2901.98 40.37 o 1 9 1 187.34 189.31 7.35 o 2 9 1 2164.44 2135.92 36.89 o 3 9 1 122.51 130.20 6.36 o 4 9 1 900.18 902.04 19.80 o 5 9 1 2406.19 2334.23 53.60 o 6 9 1 61.55 82.06 9.74 o 7 9 1 157.39 167.38 20.20 o -7 10 1 382.11 366.61 17.99 o -6 10 1 504.23 503.02 20.31 o -5 10 1 1359.10 1374.16 28.83 o -4 10 1 699.78 708.20 17.89 o -3 10 1 436.54 452.61 13.23 o -2 10 1 893.61 864.95 16.96 o -1 10 1 886.45 894.78 16.28 o 0 10 1 2600.69 2644.85 37.95 o 1 10 1 2583.60 2499.86 42.45 o 2 10 1 1765.17 1768.80 32.37 o 3 10 1 1251.09 1266.83 25.45 o 4 10 1 486.31 478.57 29.87 o 5 10 1 243.91 265.90 14.33 o 6 10 1 80.02 89.54 10.38 o 7 10 1 366.72 348.83 21.05 o -7 11 1 163.29 168.07 18.92 o -6 11 1 24.54 20.61 5.73 o -5 11 1 200.41 200.28 10.80 o -4 11 1 1589.00 1572.84 31.58 o -3 11 1 1184.24 1133.49 24.46 o -2 11 1 987.84 1010.14 22.28 o -1 11 1 3664.57 3601.20 50.25 o 0 11 1 510.07 527.92 11.95 o 1 11 1 28.19 23.42 3.83 o 2 11 1 905.08 902.28 28.09 o 3 11 1 1428.97 1379.55 41.25 o 4 11 1 772.07 784.21 25.54 o 5 11 1 237.52 256.65 14.77 o 6 11 1 792.95 809.00 44.23 o -6 12 1 869.83 850.75 29.26 o -5 12 1 8.39 8.44 7.40 o -4 12 1 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