#------------------------------------------------------------------------------ #$Date: 2016-04-06 17:11:09 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181909 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/09/2240987.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_2240987 _cell_angle_alpha 90.000 _cell_angle_beta 92.622 _cell_angle_gamma 90.000 _cell_length_a 11.1983 _cell_length_b 14.6094 _cell_length_c 16.3263 _exptl_crystal_F_000 1112.00 _reflns_d_resolution_high 0.8411 _cod_data_source_file su5184Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p3 in C2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 275.46 _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' 'x+1/2, y+1/2, z' '-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 1 -17 0 389.25 417.18 31.30 o 0 -16 0 1687.49 1506.25 53.07 o 2 -16 0 5.40 -3.17 5.03 o 4 -16 0 26.41 19.31 6.20 o 1 -15 0 734.88 786.83 23.09 o 3 -15 0 157.10 189.88 11.52 o 5 -15 0 89.46 96.29 9.10 o 0 -14 0 728.24 831.36 32.66 o 2 -14 0 123.24 142.86 9.59 o 4 -14 0 105.64 80.97 7.93 o 6 -14 0 43.01 37.67 6.96 o 1 -13 0 311.31 273.51 8.56 o 3 -13 0 137.35 162.79 10.07 o 5 -13 0 125.31 148.40 22.79 o 7 -13 0 226.63 249.43 13.85 o 0 -12 0 301.37 297.60 11.30 o 2 -12 0 88.33 73.33 4.48 o 4 -12 0 89.96 136.15 6.75 o 6 -12 0 228.90 227.96 15.65 o 8 -12 0 30.03 62.66 8.16 o 1 -11 0 276.66 253.34 7.05 o 3 -11 0 455.40 458.57 11.59 o 5 -11 0 551.38 619.96 15.40 o 7 -11 0 73.24 66.67 9.52 o 9 -11 0 355.28 419.76 23.81 o 0 -10 0 1389.70 1342.44 30.31 o 2 -10 0 162.96 156.76 5.68 o 4 -10 0 173.57 150.35 6.85 o 6 -10 0 899.42 914.45 26.53 o 8 -10 0 448.23 381.66 21.09 o 10 -10 0 133.67 142.87 15.65 o 1 -9 0 159.36 161.17 4.92 o 3 -9 0 19.55 29.96 3.26 o 5 -9 0 690.52 721.78 19.24 o 7 -9 0 537.53 547.66 24.49 o 9 -9 0 86.41 76.20 11.57 o 11 -9 0 11.70 12.25 10.20 o 0 -8 0 3785.54 3904.79 77.93 o 2 -8 0 184.93 230.88 12.67 o 4 -8 0 379.78 361.01 17.35 o 6 -8 0 129.58 153.42 8.18 o 8 -8 0 192.96 244.24 17.01 o 10 -8 0 134.12 140.83 14.97 o 1 -7 0 1328.68 1263.60 26.41 o 3 -7 0 910.34 760.23 50.00 o 5 -7 0 152.18 138.79 5.75 o 7 -7 0 619.45 670.79 14.92 o 9 -7 0 17.48 40.82 9.52 o 11 -7 0 35.02 29.93 10.20 o 0 -6 0 8893.42 8542.09 134.20 o 2 -6 0 2078.02 2154.02 43.43 o 4 -6 0 3890.84 4420.92 61.48 o 6 -6 0 1223.19 1175.72 19.04 o 8 -6 0 186.31 208.07 7.78 o 10 -6 0 29.90 24.49 8.84 o 12 -6 0 4.97 0.68 8.84 o 1 -5 0 319.47 335.34 6.12 o 3 -5 0 152.93 137.73 3.72 o 5 -5 0 740.47 645.79 11.56 o 7 -5 0 315.41 288.29 10.86 o 9 -5 0 1.13 -1.92 3.04 o 11 -5 0 187.46 189.13 18.37 o 0 -4 0 26795.40 23196.63 444.74 o 2 -4 0 2578.40 2510.63 39.80 o 4 -4 0 2995.90 3093.38 44.13 o 6 -4 0 2025.94 2236.03 38.49 o 8 -4 0 1082.57 1069.90 21.19 o 10 -4 0 19.41 20.41 8.84 o 12 -4 0 25.43 27.89 10.89 o 1 -3 0 223.82 266.18 10.79 o 3 -3 0 155.07 142.23 4.18 o 5 -3 0 207.87 253.84 5.85 o 7 -3 0 1538.47 1604.60 28.93 o 9 -3 0 425.13 386.75 11.06 o 11 -3 0 97.32 110.89 14.29 o 13 -3 0 4.37 14.29 11.57 o 0 -2 0 5965.02 6689.71 129.65 o 2 -2 0 30836.44 30913.12 422.82 o 4 -2 0 252.74 269.12 11.00 o 6 -2 0 585.97 669.48 13.74 o 8 -2 0 362.24 358.20 9.78 o 10 -2 0 628.19 672.07 37.76 o 12 -2 0 107.16 100.69 14.97 o 1 -1 0 508.73 425.68 6.80 o 3 -1 0 1120.61 1124.92 16.50 o 5 -1 0 897.31 916.49 14.79 o 7 -1 0 562.29 517.05 17.35 o 9 -1 0 219.04 241.38 8.69 o 11 -1 0 625.16 596.65 30.61 o 13 -1 0 53.88 63.27 14.97 o 2 0 0 11769.13 11110.37 223.23 o 4 0 0 6494.78 7120.62 112.47 o 6 0 0 4073.30 4406.32 61.99 o 8 0 0 171.91 158.15 6.76 o 10 0 0 1235.12 1342.49 27.03 o 12 0 0 180.27 161.92 17.69 o 1 1 0 507.03 410.46 6.80 o 3 1 0 1122.03 1125.50 16.66 o 5 1 0 903.21 923.37 14.70 o 7 1 0 564.04 552.35 12.28 o 9 1 0 212.55 236.77 8.92 o 11 1 0 624.71 557.44 15.68 o 13 1 0 53.75 51.70 12.93 o 0 2 0 5940.63 6673.16 129.40 o 2 2 0 31280.51 31303.83 423.08 o 4 2 0 245.25 267.58 14.38 o 6 2 0 568.48 643.80 13.59 o 8 2 0 373.48 366.58 10.93 o 10 2 0 628.22 667.84 16.52 o 12 2 0 106.29 97.97 14.97 o 1 3 0 215.91 256.59 8.52 o 3 3 0 166.01 159.91 3.72 o 5 3 0 197.80 250.86 5.92 o 7 3 0 1558.76 1632.90 29.44 o 9 3 0 429.48 382.19 11.44 o 11 3 0 96.68 93.59 6.89 o 13 3 0 4.43 0.00 9.52 o 2 4 0 2464.78 2399.18 40.49 o 4 4 0 2989.26 3150.76 44.22 o 6 4 0 2083.73 2290.31 39.00 o 8 4 0 1088.88 1072.17 21.69 o 10 4 0 19.48 18.61 4.24 o 12 4 0 25.70 17.35 4.65 o 1 5 0 311.16 333.02 8.18 o 3 5 0 147.48 127.89 4.44 o 5 5 0 765.40 686.33 17.07 o 7 5 0 316.85 286.69 8.79 o 9 5 0 0.93 -0.82 3.04 o 11 5 0 188.39 175.59 8.95 o 2 6 0 2004.43 2106.17 34.95 o 4 6 0 3854.57 4342.63 71.09 o 6 6 0 1209.07 1148.52 27.66 o 8 6 0 180.46 206.28 8.17 o 10 6 0 30.22 37.63 4.92 o 12 6 0 4.74 3.50 4.18 o 1 7 0 1325.26 1246.26 26.21 o 3 7 0 902.42 768.42 26.22 o 5 7 0 141.78 139.33 7.44 o 7 7 0 605.12 667.83 19.22 o 9 7 0 16.31 27.42 5.71 o 11 7 0 35.35 31.84 6.68 o 2 8 0 204.73 262.78 14.97 o 4 8 0 377.59 353.32 10.82 o 6 8 0 132.88 157.17 10.89 o 8 8 0 194.10 222.43 11.52 o 10 8 0 134.18 149.30 10.89 o 3 9 0 16.87 28.57 5.44 o 5 9 0 700.77 728.52 18.74 o 7 9 0 543.33 558.96 18.37 o 9 9 0 87.23 76.98 7.93 o 11 9 0 11.42 8.46 8.16 o 2 10 0 164.58 161.92 8.16 o 4 10 0 165.89 144.41 6.86 o 6 10 0 904.78 898.05 23.08 o 8 10 0 451.84 345.52 14.14 o 10 10 0 133.40 131.30 13.61 o 3 11 0 464.42 473.51 18.37 o 5 11 0 552.25 606.71 16.27 o 7 11 0 69.99 63.61 6.37 o 9 11 0 353.68 387.11 21.09 o 4 12 0 94.19 127.90 10.89 o 6 12 0 220.99 199.65 10.55 o 8 12 0 29.94 45.58 7.48 o -1 -17 1 67.53 69.76 9.18 o 1 -17 1 214.62 225.92 13.65 o -4 -16 1 12.88 11.62 5.88 o -2 -16 1 69.13 78.58 8.41 o 0 -16 1 201.39 262.16 13.70 o 2 -16 1 13.35 8.79 5.71 o 4 -16 1 22.36 26.19 6.73 o -5 -15 1 69.93 46.72 7.17 o -3 -15 1 87.16 44.22 6.48 o -1 -15 1 259.61 243.56 12.48 o 1 -15 1 940.06 847.84 38.78 o 3 -15 1 105.97 64.44 7.44 o 5 -15 1 55.92 59.40 9.52 o -6 -14 1 0.56 7.99 5.52 o -4 -14 1 63.59 61.39 7.35 o -2 -14 1 250.47 285.98 12.69 o 0 -14 1 153.15 214.73 21.77 o 2 -14 1 416.70 437.41 15.99 o 4 -14 1 80.14 81.56 8.84 o 6 -14 1 110.52 104.28 9.30 o -7 -13 1 152.76 164.77 11.77 o -5 -13 1 101.46 63.73 7.17 o -3 -13 1 8.79 7.23 4.55 o -1 -13 1 15.13 19.64 3.35 o 1 -13 1 790.31 895.44 17.69 o 3 -13 1 449.54 419.31 27.21 o 5 -13 1 4.18 20.27 5.52 o 7 -13 1 18.01 7.48 5.77 o -8 -12 1 165.94 149.36 11.52 o -6 -12 1 63.31 47.69 15.31 o -4 -12 1 8.06 1.63 2.76 o -2 -12 1 171.21 171.95 6.34 o 0 -12 1 474.46 509.36 10.88 o 2 -12 1 511.48 571.01 13.94 o 4 -12 1 1143.63 1066.21 20.56 o 6 -12 1 222.80 246.96 12.88 o 8 -12 1 10.80 -1.36 7.48 o -9 -11 1 6.48 0.10 6.20 o -7 -11 1 133.92 119.02 19.73 o -5 -11 1 35.20 37.42 4.54 o -3 -11 1 993.97 1051.67 18.51 o -1 -11 1 580.96 564.81 11.28 o 1 -11 1 199.09 230.92 6.76 o 3 -11 1 1350.13 1443.14 23.64 o 5 -11 1 12.37 12.14 4.55 o 7 -11 1 932.95 833.40 33.34 o 9 -11 1 54.44 34.70 10.20 o -10 -10 1 81.56 87.08 12.93 o -8 -10 1 36.98 37.42 8.84 o -6 -10 1 34.59 38.27 5.88 o -4 -10 1 526.27 576.68 14.22 o -2 -10 1 686.97 581.84 11.28 o 0 -10 1 823.16 671.41 12.23 o 2 -10 1 168.60 192.39 6.03 o 4 -10 1 67.94 59.63 12.93 o 6 -10 1 910.70 977.58 25.25 o 8 -10 1 445.90 457.18 23.81 o 10 -10 1 28.23 27.21 10.20 o -11 -9 1 26.77 45.58 11.57 o -9 -9 1 92.05 112.25 12.93 o -7 -9 1 41.75 45.58 8.16 o -5 -9 1 30.69 25.20 3.57 o -3 -9 1 1548.05 1506.70 27.47 o -1 -9 1 286.79 274.39 6.44 o 1 -9 1 326.14 284.72 6.76 o 3 -9 1 630.92 663.64 14.40 o 5 -9 1 618.05 661.62 18.28 o 7 -9 1 29.46 48.98 8.84 o 9 -9 1 298.02 368.74 21.77 o 11 -9 1 9.62 4.76 9.52 o -10 -8 1 97.13 120.42 14.29 o -8 -8 1 111.84 131.30 13.61 o -6 -8 1 105.77 98.31 7.17 o -4 -8 1 254.23 225.51 7.47 o -2 -8 1 1864.37 1763.51 31.01 o 0 -8 1 1516.59 1416.72 21.59 o 2 -8 1 639.41 587.30 10.96 o 4 -8 1 1008.70 967.24 23.33 o 6 -8 1 8.66 6.51 2.86 o 8 -8 1 8.07 10.89 7.48 o 10 -8 1 201.73 244.92 19.05 o -11 -7 1 5.23 12.93 8.84 o -9 -7 1 235.61 241.52 17.69 o -7 -7 1 133.18 108.53 7.93 o -5 -7 1 985.61 1016.73 19.63 o -3 -7 1 8777.90 9522.30 131.81 o -1 -7 1 1075.41 1145.34 34.93 o 1 -7 1 1851.09 1757.65 25.93 o 3 -7 1 3553.76 3546.62 71.44 o 5 -7 1 78.46 87.52 6.00 o 7 -7 1 53.44 56.18 6.12 o 9 -7 1 47.83 24.49 8.84 o 11 -7 1 3.36 0.68 8.84 o -12 -6 1 17.98 14.97 10.20 o -10 -6 1 6.88 1.36 7.48 o -8 -6 1 316.05 284.51 9.13 o -6 -6 1 149.06 177.25 5.66 o -4 -6 1 127.24 144.63 4.48 o -2 -6 1 705.64 598.07 10.44 o 0 -6 1 3125.90 2780.93 35.05 o 2 -6 1 904.09 846.48 23.13 o 4 -6 1 444.61 473.82 15.12 o 6 -6 1 482.28 540.44 10.62 o 8 -6 1 262.94 230.52 10.55 o 10 -6 1 7.78 1.36 8.16 o 12 -6 1 5.05 9.52 9.52 o -11 -5 1 40.51 40.14 10.89 o -9 -5 1 155.45 144.66 7.25 o -7 -5 1 2055.96 2096.89 36.65 o -5 -5 1 2176.22 2364.41 34.52 o -3 -5 1 1614.32 1683.71 23.97 o -1 -5 1 3381.21 3334.01 46.26 o 1 -5 1 558.22 614.47 30.05 o 3 -5 1 5675.99 6016.99 82.83 o 5 -5 1 732.07 737.77 14.83 o 7 -5 1 165.30 161.29 6.52 o 9 -5 1 154.41 164.72 11.24 o 11 -5 1 27.82 29.25 10.20 o -12 -4 1 53.74 68.71 13.61 o -10 -4 1 250.43 263.29 19.05 o -8 -4 1 266.07 288.09 8.83 o -6 -4 1 66.10 57.41 3.54 o -4 -4 1 281.29 290.21 7.09 o -2 -4 1 737.87 585.84 33.34 o 0 -4 1 113.01 54.62 1.84 o 2 -4 1 1397.70 1256.55 27.10 o 4 -4 1 1238.28 1216.44 45.47 o 6 -4 1 388.26 386.87 8.23 o 8 -4 1 256.76 262.06 11.67 o 10 -4 1 30.74 6.80 8.16 o 12 -4 1 40.53 52.39 12.93 o -13 -3 1 5.64 1.36 10.20 o -11 -3 1 158.65 136.75 14.97 o -9 -3 1 1968.32 2045.20 38.61 o -7 -3 1 1232.21 1284.65 23.82 o -5 -3 1 427.32 575.85 10.20 o -3 -3 1 1074.89 898.45 16.20 o -1 -3 1 2110.48 2167.46 50.06 o 1 -3 1 3023.36 3561.47 65.90 o 3 -3 1 8663.73 8756.15 120.16 o 5 -3 1 416.51 519.68 9.61 o 7 -3 1 78.46 59.92 4.10 o 9 -3 1 145.86 156.74 7.58 o 11 -3 1 151.62 154.43 16.33 o 13 -3 1 21.49 19.73 12.25 o -12 -2 1 59.88 87.08 14.29 o -10 -2 1 553.51 556.36 19.53 o -8 -2 1 471.57 474.10 11.99 o -6 -2 1 1582.76 1701.97 25.85 o -4 -2 1 706.65 693.44 11.48 o -2 -2 1 53.64 56.60 2.02 o 0 -2 1 77.77 83.12 2.36 o 2 -2 1 3949.09 4006.89 110.08 o 4 -2 1 3030.05 2823.89 39.97 o 6 -2 1 4369.07 4419.44 62.50 o 8 -2 1 179.29 169.03 8.50 o 10 -2 1 1090.44 1170.76 25.17 o 12 -2 1 42.42 34.70 11.57 o -13 -1 1 9.52 2.72 10.20 o -11 -1 1 106.70 106.81 14.97 o -9 -1 1 827.38 848.18 23.24 o -7 -1 1 284.44 294.41 8.34 o -5 -1 1 9279.52 9341.27 128.50 o -3 -1 1 55330.07 51513.61 695.97 o -1 -1 1 20547.05 19428.00 261.92 o 1 -1 1 15862.63 14385.34 196.61 o 3 -1 1 34179.66 32880.04 448.49 o 5 -1 1 1199.15 1046.93 21.35 o 7 -1 1 272.49 292.77 10.64 o 9 -1 1 23.64 27.13 4.05 o 11 -1 1 458.45 515.01 28.57 o 13 -1 1 2.08 -9.52 9.52 o -12 0 1 102.14 100.69 14.97 o -10 0 1 555.90 514.30 14.31 o -8 0 1 22.23 26.48 3.42 o -6 0 1 2044.46 1897.44 44.22 o -4 0 1 12433.31 12734.20 172.55 o -2 0 1 886.73 996.65 14.29 o 0 0 1 302.87 257.68 11.57 o 2 0 1 463.63 486.24 8.90 o 4 0 1 29.04 36.90 2.85 o 6 0 1 704.10 842.04 14.19 o 8 0 1 0.86 0.47 2.69 o 10 0 1 534.52 597.17 15.49 o 12 0 1 320.58 323.84 24.49 o -13 1 1 9.52 -3.40 9.52 o -11 1 1 105.03 98.56 7.07 o -9 1 1 837.33 885.02 19.04 o -7 1 1 279.41 295.85 8.57 o -5 1 1 9357.03 9480.81 128.67 o -3 1 1 56020.38 51081.95 804.42 o -1 1 1 20717.55 19169.32 312.92 o 1 1 1 15764.62 14460.76 197.46 o 3 1 1 34683.73 33226.98 467.42 o 5 1 1 1195.40 1028.01 16.32 o 7 1 1 274.30 301.72 8.73 o 9 1 1 22.15 22.22 3.98 o 11 1 1 457.17 478.56 18.60 o 13 1 1 2.10 -10.20 9.52 o -12 2 1 59.60 47.62 12.25 o -10 2 1 558.28 541.77 19.94 o -8 2 1 474.59 496.56 14.57 o -6 2 1 1607.23 1727.46 36.55 o -4 2 1 730.23 714.87 11.46 o -2 2 1 49.30 52.05 1.75 o 0 2 1 82.90 85.64 3.83 o 2 2 1 4020.34 4096.18 86.32 o 4 2 1 3027.43 2832.57 39.97 o 6 2 1 4362.67 4453.22 76.28 o 8 2 1 180.86 161.65 6.98 o 10 2 1 1082.95 1150.30 24.30 o 12 2 1 43.04 27.07 7.93 o -13 3 1 5.67 0.68 10.20 o -11 3 1 160.96 133.82 8.77 o -9 3 1 1964.51 2057.90 37.67 o -7 3 1 1238.14 1285.24 26.48 o -5 3 1 415.24 592.96 10.42 o -3 3 1 976.71 825.58 24.94 o -1 3 1 2082.04 2154.38 43.24 o 1 3 1 3087.85 3519.87 68.79 o 3 3 1 8706.95 8904.95 120.16 o 5 3 1 431.53 547.47 10.70 o 7 3 1 77.28 52.13 3.98 o 9 3 1 149.44 158.65 7.78 o 11 3 1 151.89 138.96 8.09 o 13 3 1 21.45 22.45 10.89 o -12 4 1 52.93 50.07 5.86 o -10 4 1 251.97 247.05 9.89 o -8 4 1 266.90 284.17 9.19 o -6 4 1 60.28 52.22 6.54 o -4 4 1 267.81 276.97 5.92 o -2 4 1 728.87 583.42 29.26 o 0 4 1 104.30 45.79 3.10 o 2 4 1 1411.70 1297.32 30.13 o 4 4 1 1278.06 1218.40 23.57 o 6 4 1 380.13 385.79 9.65 o 8 4 1 255.32 271.30 10.39 o 10 4 1 31.99 23.43 4.29 o 12 4 1 41.29 20.29 6.86 o -11 5 1 39.63 36.04 5.06 o -9 5 1 153.40 144.92 7.59 o -7 5 1 2045.44 2096.60 42.77 o -5 5 1 2134.51 2363.08 49.79 o -3 5 1 1501.02 1574.59 27.88 o -1 5 1 3352.32 3280.19 65.18 o 1 5 1 527.07 637.47 20.41 o 3 5 1 5605.41 6017.24 95.45 o 5 5 1 744.36 707.55 23.13 o 7 5 1 169.19 164.90 6.58 o 9 5 1 153.05 142.21 8.33 o 11 5 1 27.86 25.89 4.71 o -12 6 1 18.35 14.75 4.76 o -10 6 1 6.54 1.01 3.17 o -8 6 1 321.80 292.09 9.40 o -6 6 1 151.14 182.95 8.89 o -4 6 1 119.67 149.43 9.24 o -2 6 1 695.24 603.55 11.46 o 0 6 1 3068.02 2784.58 78.92 o 2 6 1 900.41 854.67 18.74 o 4 6 1 436.69 493.88 11.88 o 6 6 1 470.92 533.94 15.37 o 8 6 1 263.63 230.57 8.47 o 10 6 1 7.43 13.61 3.77 o 12 6 1 5.12 2.57 3.77 o -11 7 1 5.58 -1.98 5.23 o -9 7 1 234.75 256.68 14.63 o -7 7 1 133.89 111.86 9.18 o -5 7 1 970.38 1009.28 24.52 o -3 7 1 8908.56 9698.54 151.35 o -1 7 1 1094.40 1232.76 36.06 o 1 7 1 1830.48 1764.77 51.70 o 3 7 1 3509.47 3551.53 57.34 o 5 7 1 77.71 90.10 6.00 o 7 7 1 51.64 54.91 5.71 o 9 7 1 50.43 29.06 5.71 o 11 7 1 3.54 3.46 5.23 o -10 8 1 96.57 100.09 9.30 o -8 8 1 108.01 106.61 15.31 o -6 8 1 108.48 108.88 7.48 o -4 8 1 246.43 222.58 9.11 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