#------------------------------------------------------------------------------ #$Date: 2016-04-06 17:01:17 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181901 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/01/2240107.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_2240107 _cell_angle_alpha 90.000 _cell_angle_beta 102.097 _cell_angle_gamma 90.000 _cell_length_a 15.2680 _cell_length_b 7.8053 _cell_length_c 14.7293 _exptl_crystal_F_000 800.00 _reflns_d_resolution_high 0.8380 _cod_data_source_file su2791Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 3felipem in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 258.37 _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 2936.11 2992.41 94.82 o 4 0 0 2852.15 2807.46 163.03 o 6 0 0 83.18 114.73 4.89 o 8 0 0 34.38 61.07 5.52 o 10 0 0 69.10 61.35 4.51 o 12 0 0 460.37 470.76 22.55 o 14 0 0 1809.09 1740.36 76.88 o 16 0 0 113.51 138.55 13.09 o 1 1 0 96.75 89.45 2.18 o 3 1 0 12077.32 11285.16 345.00 o 5 1 0 650.01 664.39 16.94 o 7 1 0 187.13 203.43 5.45 o 9 1 0 76.87 84.64 4.63 o 11 1 0 1085.56 1071.69 33.56 o 13 1 0 68.65 75.33 4.07 o 15 1 0 180.78 176.73 10.55 o 17 1 0 118.90 125.02 8.59 o 0 2 0 17342.37 16184.93 509.59 o 2 2 0 11023.60 11171.71 249.12 o 4 2 0 2467.63 2465.90 68.75 o 6 2 0 759.00 738.08 19.37 o 8 2 0 850.19 937.47 24.14 o 10 2 0 754.41 727.53 18.26 o 12 2 0 661.75 599.37 22.87 o 14 2 0 86.86 75.07 4.26 o 16 2 0 224.13 215.41 10.25 o 1 3 0 2416.52 2435.15 54.71 o 3 3 0 170.12 186.92 4.74 o 5 3 0 349.61 367.44 9.38 o 7 3 0 762.98 820.29 20.18 o 9 3 0 430.17 415.35 14.08 o 11 3 0 577.61 550.06 18.49 o 13 3 0 1.85 4.40 1.55 o 15 3 0 27.75 41.41 4.23 o 0 4 0 2346.85 2182.51 69.80 o 2 4 0 1860.48 1934.13 43.78 o 4 4 0 1.05 1.18 0.57 o 6 4 0 1.14 1.89 0.76 o 8 4 0 14.30 25.56 5.76 o 10 4 0 333.13 336.33 11.16 o 12 4 0 42.76 56.63 11.98 o 14 4 0 46.64 65.63 5.13 o 16 4 0 9.38 20.90 3.35 o 1 5 0 789.17 716.04 16.87 o 3 5 0 85.40 89.57 2.86 o 5 5 0 42.75 50.61 2.16 o 7 5 0 279.83 303.64 14.52 o 9 5 0 0.40 2.30 1.50 o 11 5 0 49.25 58.13 8.61 o 13 5 0 25.99 47.46 11.99 o 15 5 0 20.97 28.88 6.29 o 0 6 0 20.00 21.74 2.05 o 2 6 0 1.28 2.10 0.81 o 4 6 0 12.80 18.18 1.55 o 6 6 0 12.02 20.21 2.44 o 8 6 0 57.40 75.74 12.98 o 10 6 0 19.47 15.44 2.90 o 12 6 0 179.83 158.77 8.99 o 1 7 0 568.78 542.92 14.45 o 3 7 0 1.53 4.72 1.29 o 5 7 0 397.90 400.16 21.45 o 7 7 0 39.23 43.40 3.48 o 9 7 0 29.32 35.87 4.68 o 11 7 0 0.36 2.32 2.26 o 0 8 0 49.40 55.52 5.02 o 2 8 0 94.03 82.13 5.44 o 4 8 0 90.19 107.69 10.53 o 6 8 0 94.80 92.05 8.80 o 8 8 0 12.75 12.74 2.67 o 1 9 0 44.86 48.58 4.23 o 3 9 0 0.92 3.76 2.66 o -17 1 1 23.26 40.27 4.83 o -15 1 1 0.37 6.40 2.21 o -13 1 1 44.66 41.62 3.01 o -11 1 1 222.26 252.64 10.62 o -9 1 1 0.71 2.36 0.71 o -7 1 1 2.95 14.81 1.32 o -5 1 1 19553.61 20238.38 542.42 o -3 1 1 705.40 770.82 26.66 o -1 1 1 175.04 205.96 6.31 o 1 1 1 26897.85 21183.22 672.83 o 3 1 1 2155.22 2124.90 50.02 o 5 1 1 12601.71 13068.34 322.39 o 7 1 1 18.25 29.58 1.47 o 9 1 1 1071.69 1202.09 33.44 o 11 1 1 0.70 7.13 2.15 o 13 1 1 1504.99 1423.24 50.78 o 15 1 1 458.84 438.48 17.72 o 17 1 1 6.99 27.94 6.92 o -16 2 1 597.51 550.21 21.99 o -14 2 1 53.45 51.80 4.13 o -12 2 1 71.96 72.97 5.09 o -10 2 1 11.09 16.97 2.14 o -8 2 1 608.55 615.58 16.13 o -6 2 1 977.86 1162.79 29.43 o -4 2 1 178.09 173.11 4.55 o -2 2 1 11907.52 11965.05 287.57 o 0 2 1 2234.81 2146.76 50.50 o 2 2 1 42.78 77.04 2.29 o 4 2 1 5.83 10.96 0.93 o 6 2 1 83.19 104.10 3.15 o 8 2 1 94.84 82.77 3.63 o 10 2 1 38.54 41.48 2.62 o 12 2 1 600.10 548.17 16.98 o 14 2 1 28.21 29.17 2.57 o 16 2 1 69.78 73.88 9.31 o -17 3 1 37.83 49.10 10.54 o -15 3 1 0.08 3.50 1.99 o -13 3 1 308.68 300.53 11.31 o -11 3 1 32.24 41.00 3.21 o -9 3 1 172.77 178.98 8.07 o -7 3 1 1745.78 1910.14 48.01 o -5 3 1 2080.33 2240.26 57.34 o -3 3 1 1.09 2.84 0.60 o -1 3 1 29.42 39.14 1.35 o 1 3 1 1122.57 1122.21 25.57 o 3 3 1 3518.97 3735.93 89.55 o 5 3 1 81.51 78.79 2.48 o 7 3 1 104.22 140.53 4.83 o 9 3 1 19.01 28.99 2.03 o 11 3 1 40.14 52.58 3.37 o 13 3 1 9.73 20.11 5.24 o 15 3 1 200.58 219.72 18.95 o -16 4 1 40.79 51.75 4.87 o -14 4 1 57.65 64.02 4.42 o -12 4 1 141.03 124.27 5.88 o -10 4 1 13.88 23.76 2.80 o -8 4 1 24.49 29.57 2.90 o -6 4 1 0.03 -0.13 0.62 o -4 4 1 0.90 4.37 0.75 o -2 4 1 347.26 317.26 7.80 o 0 4 1 140.15 121.03 3.37 o 2 4 1 2122.50 2245.73 50.73 o 4 4 1 125.78 131.81 3.71 o 6 4 1 801.32 813.04 21.30 o 8 4 1 914.75 924.34 24.71 o 10 4 1 45.33 41.40 3.80 o 12 4 1 3.07 6.09 1.89 o 14 4 1 151.88 124.90 7.49 o -15 5 1 42.47 56.35 6.31 o -13 5 1 7.15 9.57 2.35 o -11 5 1 367.64 349.09 12.89 o -9 5 1 1316.65 1498.25 53.96 o -7 5 1 119.89 116.08 5.08 o -5 5 1 9.65 8.68 1.22 o -3 5 1 11.84 16.99 1.18 o -1 5 1 39.11 32.17 1.50 o 1 5 1 1168.39 1173.65 27.13 o 3 5 1 198.56 198.80 5.36 o 5 5 1 1019.48 1051.28 30.42 o 7 5 1 113.19 132.44 4.66 o 9 5 1 86.36 72.45 4.33 o 11 5 1 86.99 87.95 5.09 o 13 5 1 51.81 59.66 4.26 o -12 6 1 24.10 37.00 4.46 o -10 6 1 92.37 89.35 5.28 o -8 6 1 47.14 62.65 8.28 o -6 6 1 22.70 29.15 2.67 o -4 6 1 207.40 192.30 5.87 o -2 6 1 24.02 28.51 1.73 o 0 6 1 72.36 62.14 2.38 o 2 6 1 92.57 81.53 2.84 o 4 6 1 57.37 66.45 2.93 o 6 6 1 95.06 92.68 4.97 o 8 6 1 14.17 12.90 2.36 o 10 6 1 2.06 8.22 3.32 o 12 6 1 8.43 5.89 2.13 o -11 7 1 76.93 82.60 14.23 o -9 7 1 371.14 346.14 27.47 o -7 7 1 122.05 110.27 9.98 o -5 7 1 7.20 12.98 2.11 o -3 7 1 0.64 4.19 1.11 o -1 7 1 169.29 168.29 5.41 o 1 7 1 37.76 43.04 2.37 o 3 7 1 39.86 31.48 2.36 o 5 7 1 105.09 94.84 5.21 o 7 7 1 232.30 236.64 10.15 o 9 7 1 26.19 28.54 3.71 o 11 7 1 63.18 83.76 12.54 o -8 8 1 33.71 35.28 4.61 o -6 8 1 28.98 40.02 8.33 o -4 8 1 25.43 33.91 2.89 o -2 8 1 5.75 4.93 1.55 o 0 8 1 196.29 191.74 7.26 o 2 8 1 25.15 25.53 2.86 o 4 8 1 37.96 40.39 3.41 o 6 8 1 73.26 90.51 6.54 o 8 8 1 19.65 30.17 4.62 o -3 9 1 92.27 94.46 7.45 o -1 9 1 0.14 7.30 3.36 o 1 9 1 18.80 31.01 4.58 o 3 9 1 14.86 19.45 3.54 o -18 0 2 30.12 45.30 9.00 o -16 0 2 9.64 30.34 7.51 o -14 0 2 1649.44 1609.75 97.72 o -12 0 2 69.08 54.86 4.18 o -10 0 2 3931.10 4124.62 145.56 o -8 0 2 111.37 129.22 5.63 o -6 0 2 2773.39 2900.87 102.14 o -4 0 2 3141.55 3125.37 109.66 o -2 0 2 5491.79 5549.83 194.32 o 0 0 2 3749.47 3405.29 107.51 o 2 0 2 16073.08 14275.11 450.94 o 4 0 2 952.92 1022.75 36.55 o 6 0 2 9356.85 10089.97 320.82 o 12 0 2 27.70 27.86 2.84 o 14 0 2 2393.75 2193.90 95.46 o 16 0 2 82.15 77.55 8.84 o -17 1 2 27.33 38.73 4.52 o -15 1 2 429.77 417.63 17.04 o -13 1 2 22.41 25.70 2.64 o -11 1 2 30.90 31.18 2.42 o -9 1 2 366.07 370.72 10.09 o -7 1 2 1185.73 1234.21 31.19 o -5 1 2 226.85 253.34 6.74 o -3 1 2 17319.86 17806.87 530.72 o -1 1 2 745.62 706.99 16.81 o 1 1 2 6260.39 5785.95 163.39 o 3 1 2 1458.03 1339.21 29.87 o 5 1 2 11.99 9.54 1.50 o 7 1 2 201.70 178.26 6.21 o 9 1 2 1.32 4.49 0.98 o 11 1 2 467.07 416.46 11.13 o 13 1 2 5.05 5.01 2.28 o 15 1 2 1.30 0.04 1.92 o 17 1 2 4.21 19.48 5.83 o -16 2 2 499.09 518.50 20.91 o -14 2 2 0.01 6.20 2.23 o -12 2 2 587.93 605.29 21.21 o -10 2 2 2552.72 2781.71 78.89 o -8 2 2 1286.97 1327.16 31.91 o -6 2 2 72.88 108.59 4.34 o -4 2 2 200.36 245.78 7.54 o -2 2 2 66754.74 49797.15 1190.71 o 0 2 2 8026.53 8106.70 180.52 o 2 2 2 25.31 34.77 1.18 o 4 2 2 539.25 499.51 12.33 o 6 2 2 387.02 384.25 9.82 o 8 2 2 859.13 973.10 25.77 o 10 2 2 96.42 90.19 3.34 o 12 2 2 873.46 837.48 27.91 o 14 2 2 343.48 321.20 15.05 o 16 2 2 70.02 62.24 4.98 o -17 3 2 67.96 76.42 5.35 o -15 3 2 13.37 16.24 2.58 o -13 3 2 207.28 219.30 8.82 o -11 3 2 638.26 622.09 20.70 o -9 3 2 446.55 426.42 14.45 o -7 3 2 211.61 250.26 8.94 o -5 3 2 4495.48 5055.53 127.46 o -3 3 2 6385.46 7074.69 169.11 o -1 3 2 146.30 146.59 4.11 o 1 3 2 812.40 834.26 20.51 o 3 3 2 980.55 1001.32 27.12 o 5 3 2 359.81 389.47 9.49 o 7 3 2 851.58 892.78 23.55 o 9 3 2 405.10 361.16 12.58 o 11 3 2 348.07 348.15 18.33 o 13 3 2 49.18 69.63 5.83 o 15 3 2 125.67 137.22 15.97 o -16 4 2 29.27 38.48 5.26 o -14 4 2 3.96 3.44 1.78 o -12 4 2 0.52 7.56 3.11 o -10 4 2 179.53 189.39 7.71 o -8 4 2 22.62 27.23 2.19 o -6 4 2 36.86 35.49 2.53 o -4 4 2 4938.37 5204.95 116.77 o -2 4 2 976.58 910.50 21.06 o 0 4 2 86.75 76.30 2.37 o 2 4 2 152.87 182.51 4.79 o 4 4 2 1644.55 1757.61 42.56 o 6 4 2 525.85 485.01 23.79 o 8 4 2 265.67 253.36 8.84 o 10 4 2 1188.17 1243.78 53.63 o 12 4 2 11.07 11.49 3.32 o 14 4 2 12.95 12.29 3.09 o -15 5 2 108.74 125.46 9.13 o -13 5 2 161.89 150.23 7.28 o -11 5 2 518.35 483.80 17.03 o -9 5 2 195.08 184.65 7.20 o -7 5 2 54.01 66.20 3.75 o -5 5 2 30.28 32.80 2.16 o -3 5 2 1040.57 1111.33 27.60 o -1 5 2 1122.51 1146.47 26.49 o 1 5 2 82.90 80.37 2.64 o 3 5 2 1615.87 1653.15 37.82 o 5 5 2 1.94 2.13 1.00 o 7 5 2 2.07 5.47 2.20 o 9 5 2 97.93 96.77 6.35 o 11 5 2 4.87 6.96 2.11 o 13 5 2 39.02 38.56 3.58 o -12 6 2 9.22 27.01 5.27 o -10 6 2 214.40 237.45 18.84 o -8 6 2 584.17 592.22 25.70 o -6 6 2 71.62 73.24 5.46 o -4 6 2 35.21 47.50 2.25 o -2 6 2 98.03 83.97 3.15 o 0 6 2 535.92 526.14 12.87 o 2 6 2 96.64 82.15 3.05 o 4 6 2 508.54 494.14 15.55 o 6 6 2 13.85 18.50 2.06 o 8 6 2 95.10 103.64 5.58 o 10 6 2 55.06 61.30 4.29 o 12 6 2 0.54 -1.10 1.70 o -11 7 2 52.28 46.42 4.68 o -9 7 2 63.50 67.03 6.81 o -7 7 2 32.12 44.85 6.03 o -5 7 2 14.06 23.65 3.79 o -3 7 2 69.74 76.33 3.47 o -1 7 2 35.45 29.30 2.08 o 1 7 2 0.01 2.96 1.24 o 3 7 2 129.95 118.25 5.49 o 5 7 2 1.38 0.37 1.30 o 7 7 2 61.88 63.44 4.28 o 9 7 2 64.92 80.02 8.37 o 11 7 2 74.73 99.95 11.67 o -8 8 2 0.10 2.02 2.37 o -6 8 2 24.64 27.65 4.37 o -4 8 2 12.38 27.19 3.39 o -2 8 2 13.88 18.45 2.42 o 0 8 2 11.48 22.29 2.88 o 2 8 2 0.36 1.46 1.53 o 4 8 2 65.72 60.61 4.85 o 6 8 2 147.69 168.18 9.11 o 8 8 2 0.10 2.62 2.65 o -3 9 2 6.56 12.16 3.46 o -1 9 2 103.25 106.56 7.86 o 1 9 2 2.01 7.31 2.17 o 3 9 2 15.69 26.17 4.29 o -17 1 3 39.72 54.46 5.48 o -15 1 3 161.72 170.29 8.38 o -13 1 3 473.70 452.50 17.82 o -11 1 3 1094.94 1138.54 32.16 o -9 1 3 746.97 889.13 22.90 o -7 1 3 6213.89 6343.87 219.01 o -5 1 3 583.24 660.32 26.94 o -3 1 3 2918.80 2684.94 80.54 o -1 1 3 1383.87 1562.19 36.93 o 1 1 3 63.82 50.38 1.66 o 3 1 3 91.56 110.30 3.13 o 5 1 3 8762.09 9171.55 204.79 o 7 1 3 4475.09 4831.58 113.53 o 9 1 3 2326.52 2393.46 60.27 o 11 1 3 478.72 447.57 11.90 o 15 1 3 437.92 419.34 21.97 o -16 2 3 70.03 72.25 5.06 o -14 2 3 340.12 318.90 13.66 o -12 2 3 91.42 88.70 4.48 o -10 2 3 188.68 196.93 7.52 o -8 2 3 125.34 112.59 3.99 o -6 2 3 2.55 1.98 0.86 o -4 2 3 673.07 789.24 24.50 o -2 2 3 23770.63 23737.02 530.12 o 0 2 3 646.01 658.51 15.13 o 2 2 3 66.11 65.04 2.36 o 4 2 3 5434.04 5668.53 133.04 o 6 2 3 3202.68 3335.97 78.94 o 8 2 3 6.72 19.82 3.22 o 10 2 3 40.11 33.87 2.00 o 12 2 3 93.66 99.01 6.02 o 14 2 3 44.01 51.30 4.27 o 16 2 3 11.70 20.59 3.55 o -17 3 3 116.80 135.20 9.11 o -15 3 3 123.43 137.46 6.64 o -13 3 3 284.79 253.74 9.96 o -11 3 3 604.81 647.69 21.39 o -9 3 3 84.24 73.75 3.84 o -7 3 3 370.84 302.86 20.71 o -5 3 3 5959.19 6382.95 152.66 o -3 3 3 60.64 109.00 3.51 o -1 3 3 1685.14 1813.09 46.33 o 1 3 3 2057.61 2100.75 50.70 o 3 3 3 2104.64 2068.79 53.86 o 5 3 3 203.77 203.39 5.33 o 7 3 3 4.71 5.97 1.00 o 9 3 3 307.55 299.97 9.22 o 11 3 3 400.48 377.50 19.63 o 13 3 3 26.32 35.78 3.74 o 15 3 3 193.85 210.18 10.80 o -16 4 3 3.18 5.85 2.40 o -14 4 3 14.26 39.44 3.82 o -12 4 3 4.58 17.55 6.43 o -10 4 3 1284.28 1348.40 82.50 o -8 4 3 0.80 4.39 1.37 o -6 4 3 13.04 26.61 1.98 o -4 4 3 2376.88 2546.37 57.73 o -2 4 3 1159.06 1170.25 28.20 o 0 4 3 127.87 122.29 3.43 o 2 4 3 243.35 231.35 5.91 o 4 4 3 31.29 36.20 1.93 o 6 4 3 327.43 317.95 10.51 o 8 4 3 393.09 398.39 15.77 o 10 4 3 108.19 113.70 6.84 o 12 4 3 125.01 117.47 6.99 o 14 4 3 0.20 3.70 2.20 o -15 5 3 4.06 9.23 3.17 o -13 5 3 84.50 85.72 5.01 o -11 5 3 103.12 104.35 8.91 o -9 5 3 160.28 172.93 10.45 o -7 5 3 266.21 262.99 10.21 o -5 5 3 8.18 14.46 1.58 o -3 5 3 10.78 16.87 1.42 o -1 5 3 257.02 274.54 7.02 o 1 5 3 52.81 56.85 2.09 o 3 5 3 1324.93 1334.80 34.96 o 5 5 3 304.10 323.54 9.62 o 7 5 3 296.63 315.74 14.65 o 9 5 3 26.77 36.57 3.44 o 11 5 3 0.21 5.85 2.06 o 13 5 3 11.46 27.42 7.07 o -12 6 3 95.44 91.64 5.83 o -10 6 3 27.83 40.53 6.00 o -8 6 3 7.78 11.11 3.87 o -6 6 3 102.34 95.25 4.96 o -4 6 3 76.68 79.50 3.57 o -2 6 3 297.08 291.64 8.76 o 0 6 3 101.31 96.43 3.39 o 2 6 3 162.12 165.97 5.59 o 4 6 3 212.65 195.32 7.10 o 6 6 3 4.17 2.64 1.26 o 8 6 3 43.45 41.96 3.39 o 10 6 3 4.47 4.07 2.67 o 12 6 3 0.36 4.12 1.98 o -11 7 3 0.13 -0.70 1.72 o -9 7 3 15.45 27.95 4.86 o -7 7 3 110.96 107.38 9.56 o -5 7 3 95.92 108.05 6.35 o -3 7 3 90.81 92.64 3.94 o -1 7 3 10.46 13.04 1.72 o 1 7 3 12.68 22.39 2.20 o 3 7 3 125.97 125.50 5.25 o 5 7 3 304.69 316.69 10.86 o 7 7 3 98.10 90.66 6.48 o 9 7 3 80.53 94.96 12.25 o -8 8 3 13.98 34.24 7.56 o -6 8 3 35.63 40.03 3.32 o -4 8 3 85.18 91.84 5.57 o -2 8 3 92.72 85.57 4.82 o 0 8 3 85.27 81.48 4.54 o 2 8 3 0.30 1.79 1.56 o 4 8 3 1.12 5.93 1.64 o 6 8 3 11.31 10.58 2.70 o -3 9 3 161.81 163.40 11.66 o -1 9 3 80.49 87.63 7.21 o 1 9 3 29.39 42.14 3.45 o -18 0 4 45.37 71.96 9.21 o -16 0 4 4.64 14.64 5.00 o -14 0 4 627.79 557.18 37.05 o -12 0 4 2142.13 2136.07 101.90 o -10 0 4 245.81 252.94 10.32 o -8 0 4 3748.02 4151.82 171.66 o -6 0 4 208.15 128.22 5.49 o -4 0 4 9553.41 9672.38 338.23 o -2 0 4 4289.55 3701.25 129.75 o 0 0 4 10598.70 11310.42 357.43 o 2 0 4 19488.95 17945.59 565.42 o 4 0 4 10506.57 10793.55 341.73 o 6 0 4 240.91 344.57 13.39 o 8 0 4 164.44 196.65 11.19 o 10 0 4 842.18 911.89 60.25 o 12 0 4 384.80 330.32 13.83 o 14 0 4 27.44 20.72 4.03 o -17 1 4 45.83 55.42 8.89 o -15 1 4 0.01 0.77 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