#------------------------------------------------------------------------------ #$Date: 2016-04-06 22:07:34 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181919 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/30/05/2300561.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_2300561 _cell_angle_alpha 90.000 _cell_angle_beta 118.834 _cell_angle_gamma 90.000 _cell_length_a 13.5559 _cell_length_b 12.2134 _cell_length_c 12.6643 _exptl_crystal_F_000 800.00 _reflns_d_resolution_high 0.8254 _cod_data_source_file ks54941_uncorrsup4.hkl _cod_data_source_block 1_uncorr #BEGIN Tags that were not found in dictionaries: _shelx_title ' nofilter_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 300.71 _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, -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 32896.96 32282.50 545.74 o 4 0 0 10478.01 9903.33 69.51 o 6 0 0 2090.35 2755.75 18.31 o 8 0 0 125.34 218.53 4.87 o 10 0 0 288.10 248.68 6.04 o 12 0 0 1114.90 1089.70 19.30 o 14 0 0 27.18 45.25 5.85 o 1 1 0 131.31 126.12 0.74 o 3 1 0 167.82 117.75 0.94 o 5 1 0 4804.18 4954.56 21.30 o 7 1 0 118.33 155.64 2.17 o 9 1 0 16.06 21.85 1.36 o 11 1 0 543.87 458.12 6.40 o 13 1 0 15.63 5.73 1.76 o 0 2 0 25.21 16.59 0.58 o 2 2 0 38.38 66.20 0.71 o 4 2 0 0.39 8.48 0.46 o 6 2 0 4.62 5.51 0.57 o 8 2 0 0.18 0.49 0.51 o 10 2 0 0.19 0.06 1.24 o 12 2 0 0.19 3.43 1.45 o 14 2 0 0.32 1.81 2.13 o 1 3 0 1218.93 1218.55 5.45 o 3 3 0 2207.25 1910.21 9.82 o 5 3 0 6.25 1.52 0.42 o 7 3 0 0.22 4.93 0.66 o 9 3 0 128.94 124.54 2.30 o 11 3 0 74.67 64.19 3.24 o 13 3 0 26.16 27.46 2.55 o 0 4 0 11575.94 10977.36 63.45 o 2 4 0 336.89 361.63 2.59 o 4 4 0 22.29 21.33 0.82 o 6 4 0 63.14 66.96 1.37 o 8 4 0 606.53 581.72 5.00 o 10 4 0 692.51 675.31 7.81 o 12 4 0 21.44 29.49 2.42 o 1 5 0 116.91 112.73 1.64 o 3 5 0 72.72 81.36 1.39 o 5 5 0 463.57 505.81 4.15 o 7 5 0 892.97 875.48 6.58 o 9 5 0 1389.15 1365.91 10.48 o 11 5 0 0.05 -1.40 1.40 o 13 5 0 35.15 44.45 4.90 o 0 6 0 55.62 50.14 1.92 o 2 6 0 402.15 428.36 3.59 o 4 6 0 288.21 355.06 3.38 o 6 6 0 140.68 138.77 2.26 o 8 6 0 8.35 14.02 1.44 o 10 6 0 14.49 15.24 2.23 o 12 6 0 27.28 38.53 4.40 o 1 7 0 225.55 213.70 2.75 o 3 7 0 441.83 558.20 4.50 o 5 7 0 877.58 827.01 6.57 o 7 7 0 3259.66 3274.29 19.97 o 9 7 0 3715.59 3707.45 28.89 o 11 7 0 28.02 37.34 3.54 o 0 8 0 1171.18 1167.84 11.75 o 2 8 0 83.21 86.07 1.91 o 4 8 0 43.76 43.09 1.48 o 6 8 0 173.60 163.67 2.83 o 8 8 0 453.77 477.58 6.29 o 10 8 0 116.37 117.33 5.62 o 12 8 0 25.21 26.90 4.79 o 1 9 0 68.78 66.84 2.03 o 3 9 0 69.37 93.99 2.28 o 5 9 0 9.96 10.67 1.50 o 7 9 0 24.33 28.04 2.29 o 9 9 0 25.84 30.74 2.85 o 11 9 0 6.51 9.38 2.74 o 0 10 0 50.25 62.93 3.27 o 2 10 0 65.24 70.62 2.38 o 4 10 0 2.17 1.55 1.09 o 6 10 0 19.54 16.37 1.88 o 8 10 0 0.00 -0.80 1.37 o 10 10 0 2.45 9.87 2.65 o 1 11 0 237.05 246.56 4.11 o 3 11 0 137.98 136.69 3.20 o 5 11 0 666.38 635.80 8.57 o 7 11 0 9.27 13.16 1.96 o 9 11 0 93.86 72.38 5.79 o 0 12 0 12381.00 12696.44 145.81 o 2 12 0 1162.56 1173.31 11.03 o 4 12 0 342.40 373.22 6.69 o 6 12 0 153.97 146.56 4.75 o 8 12 0 16.51 14.02 2.46 o 1 13 0 221.70 234.99 5.18 o 3 13 0 142.41 144.70 4.86 o 5 13 0 150.76 153.14 5.21 o 0 14 0 65.98 148.28 17.17 o 2 14 0 28.53 21.99 3.26 o 4 14 0 3.03 0.91 2.52 o -13 1 1 205.96 205.77 5.06 o -11 1 1 205.48 143.56 3.52 o -9 1 1 9.07 15.25 1.10 o -7 1 1 1191.42 1302.05 7.79 o -5 1 1 3344.43 3612.18 17.53 o -3 1 1 3573.57 3894.93 15.30 o -1 1 1 8195.59 7438.26 28.96 o 1 1 1 5737.75 5959.23 21.42 o 3 1 1 2309.84 2123.57 11.98 o 5 1 1 7636.54 8181.61 41.53 o 7 1 1 677.83 805.58 6.68 o 9 1 1 66.81 58.69 2.45 o 11 1 1 303.29 256.32 6.02 o 13 1 1 47.40 62.13 3.25 o -14 2 1 22.55 38.24 3.18 o -12 2 1 297.50 251.91 4.85 o -10 2 1 43.89 39.77 2.27 o -8 2 1 167.45 163.42 2.28 o -6 2 1 677.90 650.96 4.74 o -4 2 1 379.81 409.33 2.47 o -2 2 1 1594.05 1561.49 6.57 o 0 2 1 1161.42 922.90 3.70 o 2 2 1 1564.76 1328.70 5.77 o 4 2 1 180.18 219.64 1.74 o 6 2 1 57.77 86.81 1.50 o 8 2 1 227.91 213.74 3.36 o 10 2 1 113.34 92.86 3.15 o 12 2 1 1.57 1.41 1.41 o -13 3 1 53.48 40.34 2.83 o -11 3 1 0.02 0.42 1.17 o -9 3 1 175.22 171.88 2.57 o -7 3 1 147.65 109.59 1.81 o -5 3 1 212.30 241.70 2.36 o -3 3 1 1466.42 1473.37 7.52 o -1 3 1 845.77 865.30 4.74 o 1 3 1 1353.99 1454.36 6.20 o 3 3 1 582.86 512.50 3.11 o 5 3 1 210.59 227.81 2.22 o 7 3 1 295.61 289.23 2.95 o 9 3 1 30.97 37.31 2.08 o 11 3 1 81.74 85.11 3.26 o 13 3 1 6.84 7.43 2.30 o -14 4 1 138.16 171.39 6.61 o -12 4 1 93.24 101.83 3.74 o -10 4 1 263.33 247.20 3.76 o -8 4 1 249.26 223.13 2.87 o -6 4 1 1.49 1.64 0.58 o -4 4 1 429.71 473.14 3.34 o -2 4 1 12.85 19.73 0.66 o 0 4 1 338.03 440.68 3.03 o 2 4 1 973.34 1019.46 5.75 o 4 4 1 981.04 993.77 6.07 o 6 4 1 76.69 81.27 1.60 o 8 4 1 282.28 256.22 3.43 o 10 4 1 12.81 17.15 1.80 o 12 4 1 59.61 62.94 3.57 o -13 5 1 173.74 236.35 6.69 o -11 5 1 54.07 58.22 3.96 o -9 5 1 0.59 8.64 1.04 o -7 5 1 125.29 117.50 2.04 o -5 5 1 306.66 376.72 3.34 o -3 5 1 8395.40 8727.03 39.65 o -1 5 1 467.39 397.30 3.29 o 1 5 1 2374.34 2391.29 12.51 o 3 5 1 1756.21 1926.38 10.91 o 5 5 1 233.53 237.82 2.59 o 7 5 1 0.97 7.93 1.07 o 9 5 1 34.79 41.38 2.32 o 11 5 1 1.04 2.27 1.62 o -12 6 1 103.49 105.36 4.59 o -10 6 1 2166.87 2152.64 18.72 o -8 6 1 8655.39 8417.90 48.27 o -6 6 1 94.91 104.81 2.09 o -4 6 1 6419.48 6945.17 34.68 o -2 6 1 3431.65 3554.64 19.47 o 0 6 1 167.00 117.39 1.85 o 2 6 1 607.12 641.36 4.56 o 4 6 1 984.03 984.18 9.74 o 6 6 1 1571.32 1505.62 10.31 o 8 6 1 10420.44 10350.57 58.81 o 10 6 1 809.34 776.85 9.74 o 12 6 1 642.51 751.08 14.35 o -13 7 1 179.29 220.92 11.50 o -11 7 1 3.65 3.44 1.85 o -9 7 1 34.99 34.45 1.95 o -7 7 1 575.10 556.28 5.35 o -5 7 1 62.36 79.42 2.28 o -3 7 1 4621.52 4766.53 23.95 o -1 7 1 59.68 78.67 1.67 o 1 7 1 312.84 369.03 3.60 o 3 7 1 716.43 800.69 8.89 o 5 7 1 21.68 14.35 0.98 o 7 7 1 59.10 76.61 2.26 o 9 7 1 769.00 768.76 10.85 o 11 7 1 93.44 95.93 5.77 o -12 8 1 8.51 15.48 3.37 o -10 8 1 306.50 298.43 7.67 o -8 8 1 19.61 22.38 1.67 o -6 8 1 23.75 26.18 1.61 o -4 8 1 13.58 15.45 1.03 o -2 8 1 213.17 226.27 2.95 o 0 8 1 121.47 93.66 2.04 o 2 8 1 925.90 952.06 7.45 o 4 8 1 139.85 144.00 2.56 o 6 8 1 198.29 200.92 3.00 o 8 8 1 25.92 28.05 3.11 o 10 8 1 3.08 4.45 2.24 o -11 9 1 1.91 1.56 2.29 o -9 9 1 93.17 89.58 3.75 o -7 9 1 29.54 31.07 1.97 o -5 9 1 103.95 99.90 2.92 o -3 9 1 638.98 590.46 5.50 o -1 9 1 67.84 63.39 1.93 o 1 9 1 162.79 126.64 3.74 o 3 9 1 188.98 176.39 2.93 o 5 9 1 3.54 2.37 1.04 o 7 9 1 8.85 7.39 1.90 o 9 9 1 0.29 3.63 2.38 o -10 10 1 10.50 12.11 2.87 o -8 10 1 9.76 9.02 1.87 o -6 10 1 125.06 115.74 3.15 o -4 10 1 2.88 2.55 1.10 o -2 10 1 147.79 145.13 3.06 o 0 10 1 358.97 343.21 4.40 o 2 10 1 0.78 0.62 0.92 o 4 10 1 1.47 3.35 1.39 o 6 10 1 137.63 129.77 4.06 o 8 10 1 154.69 167.30 11.18 o -9 11 1 6.97 4.39 1.93 o -7 11 1 223.15 220.05 4.93 o -5 11 1 281.15 275.29 4.81 o -3 11 1 144.00 147.74 3.33 o -1 11 1 154.38 183.21 3.91 o 1 11 1 1.17 2.87 0.96 o 3 11 1 88.12 90.67 3.70 o 5 11 1 375.26 329.71 5.71 o 7 11 1 110.82 112.55 4.06 o -8 12 1 89.09 80.81 5.11 o -6 12 1 344.84 355.25 7.16 o -4 12 1 1.77 0.37 1.23 o -2 12 1 2.91 5.10 1.49 o 0 12 1 55.06 59.66 2.77 o 2 12 1 22.76 26.78 2.42 o 4 12 1 270.74 245.74 5.47 o 6 12 1 37.43 31.02 3.03 o -7 13 1 59.76 59.03 4.05 o -5 13 1 21.11 22.92 2.92 o -3 13 1 176.26 182.93 5.28 o -1 13 1 1688.31 1800.94 18.41 o 1 13 1 930.04 1011.16 12.86 o 3 13 1 58.40 66.82 3.76 o 5 13 1 730.96 734.15 10.19 o -4 14 1 0.08 -2.67 3.00 o -2 14 1 1.93 -0.77 2.24 o 0 14 1 0.15 -0.05 2.20 o 2 14 1 222.54 222.16 10.13 o 4 14 1 18.81 22.25 7.68 o -14 0 2 86.72 86.43 5.90 o -12 0 2 419.61 334.26 7.73 o -10 0 2 126.34 122.75 3.20 o -8 0 2 317.35 276.87 4.57 o -6 0 2 1662.42 1789.48 14.68 o -4 0 2 1526.99 1269.86 7.52 o -2 0 2 6260.56 5711.10 28.54 o 0 0 2 4012.16 4330.84 23.68 o 2 0 2 339.70 287.83 2.93 o 4 0 2 4001.37 3864.65 31.58 o 6 0 2 56.07 107.67 2.65 o 8 0 2 152.99 164.43 4.82 o 10 0 2 613.16 563.22 14.61 o 12 0 2 26.42 54.88 6.26 o -15 1 2 3.58 5.83 2.11 o -13 1 2 340.88 291.95 6.19 o -11 1 2 222.49 192.01 4.31 o -9 1 2 88.82 112.33 2.01 o -7 1 2 5462.05 6169.29 30.72 o -5 1 2 3136.16 3132.37 14.86 o -3 1 2 400.02 418.61 2.20 o -1 1 2 1267.75 1227.15 5.28 o 1 1 2 3869.58 3976.16 14.81 o 3 1 2 2256.37 2532.22 13.58 o 5 1 2 3906.13 4123.09 22.88 o 7 1 2 54.92 74.15 2.04 o 9 1 2 156.31 129.72 3.26 o 11 1 2 100.30 86.65 3.46 o 13 1 2 22.46 27.97 5.06 o -14 2 2 175.46 187.45 5.36 o -12 2 2 0.04 0.26 1.37 o -10 2 2 23.47 17.47 1.06 o -8 2 2 98.66 120.24 1.98 o -6 2 2 3690.40 3709.76 19.81 o -4 2 2 2304.24 2152.79 10.46 o -2 2 2 23757.23 25190.36 100.39 o 0 2 2 17057.63 17883.88 71.18 o 2 2 2 391.47 379.27 2.28 o 4 2 2 0.00 3.68 0.48 o 6 2 2 8.32 17.59 0.95 o 8 2 2 149.25 148.50 3.26 o 10 2 2 286.69 262.99 4.77 o 12 2 2 386.81 362.82 6.77 o -13 3 2 1.43 1.41 1.63 o -11 3 2 0.96 0.76 1.04 o -9 3 2 15.40 14.03 1.01 o -7 3 2 697.58 727.10 5.43 o -5 3 2 11.66 10.39 0.62 o -3 3 2 225.85 177.60 1.70 o -1 3 2 1776.43 1739.74 7.99 o 1 3 2 970.08 997.92 5.69 o 3 3 2 169.89 163.21 1.55 o 5 3 2 120.65 103.73 1.64 o 7 3 2 15.58 12.65 1.20 o 9 3 2 3.78 4.61 1.34 o 11 3 2 11.29 7.85 1.88 o -14 4 2 72.93 101.59 5.26 o -12 4 2 63.01 63.90 3.87 o -10 4 2 1862.25 1750.36 12.04 o -8 4 2 2250.11 2189.69 13.24 o -6 4 2 333.07 339.45 3.06 o -4 4 2 287.20 265.04 2.69 o -2 4 2 305.69 230.33 2.18 o 0 4 2 2712.39 2667.17 12.15 o 2 4 2 1060.36 1188.10 6.78 o 4 4 2 57.59 61.02 1.19 o 6 4 2 1728.96 1605.52 11.33 o 8 4 2 1863.20 1805.02 14.68 o 10 4 2 79.77 80.25 3.48 o 12 4 2 0.87 1.93 1.82 o -13 5 2 87.86 99.31 4.88 o -11 5 2 1219.47 1171.61 13.60 o -9 5 2 1596.22 1501.69 10.22 o -7 5 2 258.45 220.33 2.74 o -5 5 2 31.13 45.01 1.41 o -3 5 2 1297.37 1475.25 8.39 o -1 5 2 48.60 42.14 0.93 o 1 5 2 5787.00 5976.32 27.68 o 3 5 2 3401.28 3568.09 18.75 o 5 5 2 957.79 896.33 5.96 o 7 5 2 1405.49 1376.85 10.52 o 9 5 2 74.00 91.65 3.59 o 11 5 2 5.01 7.24 2.00 o -12 6 2 54.90 66.96 4.51 o -10 6 2 107.86 111.02 3.05 o -8 6 2 11.31 12.01 1.01 o -6 6 2 151.46 159.86 2.59 o -4 6 2 167.48 208.70 2.57 o -2 6 2 0.54 4.18 0.71 o 0 6 2 424.93 520.61 4.16 o 2 6 2 134.96 163.39 2.11 o 4 6 2 92.01 88.48 1.69 o 6 6 2 94.39 82.35 2.16 o 8 6 2 0.42 1.42 1.44 o 10 6 2 12.34 8.96 1.89 o -13 7 2 41.47 46.47 4.77 o -11 7 2 201.94 193.25 5.53 o -9 7 2 15.03 22.18 1.73 o -7 7 2 24.51 26.22 1.52 o -5 7 2 64.70 71.76 1.99 o -3 7 2 1744.84 1746.06 11.75 o -1 7 2 67.20 56.37 1.53 o 1 7 2 2698.09 2694.96 14.58 o 3 7 2 1313.46 1407.19 12.45 o 5 7 2 228.79 217.17 2.90 o 7 7 2 89.99 91.40 3.83 o 9 7 2 0.06 3.72 1.70 o 11 7 2 0.02 -2.16 2.16 o -12 8 2 0.61 2.07 2.60 o -10 8 2 1051.03 1091.78 11.11 o -8 8 2 1048.03 1021.04 9.54 o -6 8 2 92.61 93.27 2.54 o -4 8 2 394.58 424.12 4.47 o -2 8 2 2.72 1.81 0.62 o 0 8 2 426.82 396.18 4.04 o 2 8 2 811.59 914.95 6.70 o 4 8 2 229.05 261.63 3.44 o 6 8 2 634.36 603.51 6.23 o 8 8 2 825.63 884.22 12.01 o 10 8 2 47.85 41.40 3.95 o -11 9 2 24.42 26.53 4.33 o -9 9 2 7.17 8.63 1.51 o -7 9 2 52.56 49.10 2.38 o -5 9 2 15.01 22.28 1.52 o -3 9 2 17.52 16.27 1.21 o -1 9 2 3.27 0.80 0.96 o 1 9 2 226.44 215.97 3.25 o 3 9 2 0.00 0.62 0.82 o 5 9 2 2.43 4.71 1.05 o 7 9 2 94.87 97.99 3.39 o 9 9 2 2.20 4.58 2.52 o -10 10 2 7.93 7.54 2.18 o -8 10 2 45.85 40.55 2.39 o -6 10 2 84.87 82.03 2.82 o -4 10 2 104.66 116.52 2.95 o -2 10 2 1746.94 1611.09 12.48 o 0 10 2 964.07 902.44 7.82 o 2 10 2 2.43 0.37 1.04 o 4 10 2 45.02 36.88 2.00 o 6 10 2 60.82 68.17 3.34 o 8 10 2 44.61 38.92 4.06 o -9 11 2 15.29 6.85 2.32 o -7 11 2 1063.68 993.15 10.78 o -5 11 2 76.72 69.53 3.01 o -3 11 2 363.17 376.82 5.58 o -1 11 2 1004.66 986.72 9.50 o 1 11 2 131.91 131.91 3.53 o 3 11 2 32.82 29.29 2.43 o 5 11 2 218.94 207.84 4.69 o 7 11 2 2.11 -1.02 1.69 o -8 12 2 18.52 25.61 4.01 o -6 12 2 161.65 149.07 4.41 o -4 12 2 117.83 122.53 4.06 o -2 12 2 124.82 118.91 4.01 o 0 12 2 211.20 224.51 5.14 o 2 12 2 9.06 6.76 1.93 o 4 12 2 486.63 474.15 7.60 o 6 12 2 45.17 38.39 2.77 o -7 13 2 151.35 144.56 6.24 o -5 13 2 281.23 288.03 7.38 o -3 13 2 119.47 122.78 4.57 o -1 13 2 99.12 113.23 5.10 o 1 13 2 86.57 104.50 4.92 o 3 13 2 164.70 169.52 5.96 o 5 13 2 393.46 420.46 8.86 o -4 14 2 20.89 34.53 3.57 o -2 14 2 428.44 447.65 9.03 o 0 14 2 308.57 303.97 7.68 o 2 14 2 77.88 78.70 4.60 o -15 1 3 73.69 69.80 4.04 o -13 1 3 0.00 2.38 1.63 o -11 1 3 184.87 182.97 2.90 o -9 1 3 0.35 4.58 0.64 o -7 1 3 2271.13 2196.79 12.68 o -5 1 3 307.79 359.79 2.59 o -3 1 3 3510.92 3534.90 14.82 o -1 1 3 18557.95 18517.06 77.24 o 1 1 3 235.35 143.12 1.07 o 3 1 3 125.79 108.44 1.52 o 5 1 3 224.74 201.23 2.39 o 7 1 3 73.63 74.89 2.41 o 9 1 3 374.82 349.78 5.39 o 11 1 3 240.92 220.27 4.85 o -14 2 3 164.78 161.70 5.00 o -12 2 3 294.60 255.84 4.95 o -10 2 3 683.96 690.73 5.78 o -8 2 3 126.10 158.37 2.22 o -6 2 3 1446.82 1475.26 7.92 o -4 2 3 24.03 44.30 0.74 o -2 2 3 90423.51 84434.20 1438.11 o 0 2 3 32183.23 31752.49 140.64 o 2 2 3 1203.42 1193.32 5.79 o 4 2 3 626.70 636.21 4.75 o 6 2 3 3.68 1.57 0.69 o 8 2 3 672.71 661.06 7.35 o 10 2 3 134.14 115.92 4.78 o 12 2 3 123.32 94.38 8.44 o -15 3 3 0.79 30.72 3.57 o -13 3 3 162.46 141.33 5.04 o -11 3 3 176.84 186.52 3.13 o -9 3 3 990.04 977.32 7.19 o -7 3 3 539.16 547.53 4.28 o -5 3 3 496.47 598.61 4.14 o -3 3 3 2240.24 2452.14 12.92 o -1 3 3 4888.00 4891.04 22.46 o 1 3 3 1138.84 1128.21 6.35 o 3 3 3 950.48 1003.51 5.30 o 5 3 3 172.63 206.13 2.50 o 7 3 3 674.95 671.38 7.13 o 9 3 3 29.52 43.46 2.35 o 11 3 3 45.60 49.39 3.60 o -14 4 3 47.70 59.65 4.07 o -12 4 3 408.80 371.37 6.77 o -10 4 3 4035.60 3769.68 22.50 o -8 4 3 753.27 626.39 5.18 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