#------------------------------------------------------------------------------ #$Date: 2016-06-17 04:46:39 +0300 (Fri, 17 Jun 2016) $ #$Revision: 183624 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/34/1543459.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_1543459 _cell_angle_alpha 90.000 _cell_angle_beta 97.543 _cell_angle_gamma 90.000 _cell_length_a 13.0967 _cell_length_b 8.1049 _cell_length_c 30.3013 _exptl_crystal_F_000 1432.00 _reflns_d_resolution_high 0.7650 _cod_data_source_file sj4037Isup2.hkl _cod_data_source_block I _shelx_title ' G in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 552.33 _shelx_f_squared_multiplier 1.000 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 4 0 0 305067.38 280080.97 1707.37 o 6 0 0 33.12 43.63 12.65 o 8 0 0 1108.71 1064.11 67.45 o 10 0 0 16.09 -4.31 20.07 o 12 0 0 21.19 14.06 26.58 o 14 0 0 48.35 42.58 32.38 o 16 0 0 5.40 -26.69 33.98 o 1 1 0 9929.40 9616.79 44.12 o 3 1 0 11429.95 10910.17 50.73 o 5 1 0 0.00 14.86 7.33 o 7 1 0 937.60 928.52 26.48 o 9 1 0 4.95 -4.23 10.80 o 11 1 0 625.23 555.40 29.39 o 13 1 0 34.66 64.05 20.27 o 15 1 0 1.74 3.64 25.30 o 0 2 0 3892.77 3554.73 46.22 o 2 2 0 1466.83 1387.43 13.08 o 4 2 0 898.48 873.58 18.76 o 6 2 0 41.24 13.64 8.12 o 8 2 0 92.72 100.57 14.47 o 10 2 0 283.57 290.14 22.47 o 12 2 0 115.41 113.72 21.10 o 14 2 0 27.20 18.38 24.36 o 16 2 0 9.11 -6.01 28.30 o 1 3 0 42.46 63.07 6.76 o 3 3 0 374.23 339.95 10.09 o 5 3 0 3.32 -4.83 6.51 o 7 3 0 44.95 27.17 10.56 o 9 3 0 276.78 243.13 20.12 o 11 3 0 9.17 -6.75 18.77 o 13 3 0 6.71 0.74 21.26 o 15 3 0 51.44 37.77 29.95 o 0 4 0 152.14 130.42 6.05 o 2 4 0 32.25 33.24 5.87 o 4 4 0 1708.12 1774.98 32.35 o 6 4 0 0.60 13.04 6.94 o 8 4 0 498.41 511.34 23.90 o 10 4 0 2.02 -16.47 16.47 o 12 4 0 58.70 34.69 20.37 o 14 4 0 0.14 -25.84 25.84 o 1 5 0 2445.29 2323.74 31.96 o 3 5 0 1501.33 1478.60 22.43 o 5 5 0 747.83 779.94 20.24 o 7 5 0 542.96 545.37 30.66 o 9 5 0 5.15 13.40 22.33 o 11 5 0 4.51 -16.25 18.11 o 13 5 0 0.32 -15.00 21.98 o 0 6 0 3635.23 3549.46 53.09 o 2 6 0 203.96 180.20 34.39 o 4 6 0 825.25 859.72 80.53 o 6 6 0 350.48 352.32 25.97 o 8 6 0 1.05 -5.11 18.74 o 10 6 0 34.39 14.09 24.08 o 12 6 0 0.22 5.95 26.42 o 1 7 0 2930.69 2865.85 73.81 o 3 7 0 2959.24 2959.74 69.97 o 5 7 0 37.80 22.32 26.69 o 7 7 0 78.34 56.87 27.64 o 9 7 0 568.10 635.07 54.54 o 11 7 0 1.56 0.47 30.69 o 0 8 0 254.42 221.72 46.11 o 2 8 0 143.82 140.90 20.21 o 4 8 0 714.07 660.72 48.48 o 6 8 0 53.56 24.53 25.19 o 8 8 0 393.23 417.42 46.81 o 10 8 0 10.58 15.01 31.34 o 1 9 0 23.59 17.83 24.05 o 3 9 0 17.45 26.07 28.95 o 5 9 0 20.40 30.27 22.31 o 7 9 0 19.78 17.29 27.35 o 0 10 0 39.71 51.33 52.19 o 2 10 0 0.09 22.98 28.52 o 4 10 0 20.68 54.39 31.10 o -15 1 1 33.72 27.43 26.35 o -13 1 1 28.86 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o -7 3 1 3614.34 3500.54 42.40 o -5 3 1 181.63 175.13 10.63 o -3 3 1 8545.55 8376.55 56.25 o -1 3 1 807.79 778.28 17.32 o 1 3 1 1139.49 1167.31 19.65 o 3 3 1 188.90 207.56 7.84 o 5 3 1 4506.09 4654.55 43.93 o 7 3 1 319.28 322.28 16.46 o 9 3 1 568.59 557.94 27.37 o 11 3 1 76.90 42.66 19.96 o 13 3 1 26.89 33.13 22.01 o 15 3 1 46.51 99.16 33.10 o -14 4 1 0.95 8.79 22.32 o -12 4 1 537.38 504.57 36.18 o -10 4 1 168.85 197.16 24.89 o -8 4 1 84.85 57.42 13.47 o -6 4 1 350.23 365.52 16.71 o -4 4 1 174.00 190.04 10.00 o -2 4 1 979.86 848.29 16.20 o 0 4 1 1457.17 1516.81 15.00 o 2 4 1 1975.97 2173.20 31.23 o 4 4 1 6510.51 6935.01 46.52 o 6 4 1 0.75 5.21 6.70 o 8 4 1 2640.90 2605.20 47.84 o 10 4 1 182.26 187.79 25.23 o 12 4 1 49.31 51.68 21.16 o 14 4 1 1.64 -11.29 25.71 o -13 5 1 14.56 -16.66 26.01 o -11 5 1 7.73 19.24 20.79 o -9 5 1 345.06 345.17 29.93 o -7 5 1 147.82 187.80 20.28 o -5 5 1 32.41 38.65 8.97 o -3 5 1 28.72 27.13 4.73 o -1 5 1 2.87 -2.67 4.49 o 1 5 1 85.42 67.20 9.20 o 3 5 1 232.85 208.56 15.28 o 5 5 1 249.20 270.63 14.16 o 7 5 1 22.53 17.62 13.82 o 9 5 1 0.73 -2.29 16.34 o 11 5 1 16.32 7.53 19.75 o 13 5 1 33.63 15.29 21.54 o -12 6 1 7.40 22.65 29.87 o -10 6 1 9.07 -4.31 20.96 o -8 6 1 60.11 98.97 23.32 o -6 6 1 747.74 769.22 33.29 o -4 6 1 237.98 237.30 15.16 o -2 6 1 5242.88 4882.03 85.54 o 0 6 1 97.44 105.76 7.60 o 2 6 1 2.95 4.27 12.54 o 4 6 1 539.44 521.01 44.65 o 6 6 1 254.08 229.53 21.66 o 8 6 1 1.67 -14.30 18.84 o 10 6 1 16.85 -0.54 27.73 o 12 6 1 30.55 55.37 30.39 o -11 7 1 6.49 -35.21 35.21 o -9 7 1 11.01 12.02 30.01 o -7 7 1 317.21 267.69 36.28 o -5 7 1 9.46 16.25 22.24 o -3 7 1 10.00 3.66 20.99 o -1 7 1 607.59 615.05 37.29 o 1 7 1 1189.84 1131.28 88.37 o 3 7 1 314.22 350.62 46.80 o 5 7 1 403.13 467.74 39.55 o 7 7 1 0.05 5.97 23.45 o 9 7 1 930.95 986.01 65.27 o 11 7 1 0.11 -3.60 31.15 o -10 8 1 0.34 8.31 33.44 o -8 8 1 349.32 289.05 39.12 o -6 8 1 8.53 19.27 23.76 o -4 8 1 225.68 227.25 30.88 o -2 8 1 22.12 20.75 14.86 o 0 8 1 32.08 73.80 28.60 o 2 8 1 24.16 5.70 13.83 o 4 8 1 4.51 19.11 19.31 o 6 8 1 5.77 -16.10 23.53 o 8 8 1 0.26 26.86 28.50 o 10 8 1 4.41 19.36 32.62 o -9 9 1 21.74 -20.05 74.46 o -7 9 1 3.59 -1.26 24.58 o -5 9 1 100.76 116.85 26.64 o -3 9 1 8.10 38.39 28.62 o -1 9 1 49.11 42.27 29.03 o 1 9 1 0.16 8.58 25.54 o 3 9 1 83.97 115.27 33.06 o 5 9 1 35.74 76.13 21.95 o 7 9 1 30.14 68.22 35.28 o -4 10 1 0.33 -8.51 28.89 o -2 10 1 19.30 13.79 34.24 o 0 10 1 0.00 40.74 33.76 o 2 10 1 227.80 302.49 49.42 o 4 10 1 4.83 63.18 34.03 o -16 0 2 3.41 81.19 38.25 o -14 0 2 21.17 46.73 33.35 o -12 0 2 1146.72 1068.68 64.68 o -10 0 2 68.80 60.96 23.08 o -8 0 2 51065.06 50201.93 454.88 o -6 0 2 4220.50 4416.28 68.17 o -4 0 2 269553.94 249514.38 1525.14 o -2 0 2 559.33 667.94 11.08 o 2 0 2 27779.39 26243.73 146.56 o 4 0 2 30182.88 29038.22 195.28 o 6 0 2 103.28 132.49 16.99 o 8 0 2 974.18 897.84 40.69 o 10 0 2 18.37 -2.33 20.28 o 12 0 2 0.71 -21.54 26.70 o 14 0 2 34.91 -26.51 26.51 o 16 0 2 109.35 119.72 42.33 o -15 1 2 174.08 167.45 29.14 o -13 1 2 7.56 -10.50 16.76 o -11 1 2 180.92 145.10 20.88 o -9 1 2 148.76 127.00 15.98 o -7 1 2 1783.52 1692.11 33.39 o -5 1 2 506.94 465.11 14.66 o -3 1 2 12673.97 12081.01 55.59 o -1 1 2 8.87 6.26 2.28 o 1 1 2 2263.55 1890.39 13.89 o 3 1 2 33005.43 31449.51 135.79 o 5 1 2 213.78 201.31 12.58 o 7 1 2 3666.06 3610.37 43.80 o 9 1 2 139.15 131.93 13.96 o 11 1 2 28.01 -6.76 16.74 o 13 1 2 3.57 -14.74 14.74 o 15 1 2 8.36 5.93 26.96 o -16 2 2 3.35 -26.54 26.78 o -14 2 2 109.42 112.84 30.24 o -12 2 2 16.63 -0.25 17.94 o -10 2 2 3.90 1.59 13.55 o -8 2 2 174.94 142.92 15.42 o -6 2 2 28.44 35.06 9.47 o -4 2 2 24.05 42.37 6.49 o -2 2 2 5889.21 5372.71 34.06 o 0 2 2 402.44 397.46 6.49 o 2 2 2 7010.42 6660.21 58.14 o 4 2 2 3147.68 3037.78 30.73 o 6 2 2 802.33 844.40 20.26 o 8 2 2 457.66 487.26 21.87 o 10 2 2 109.08 138.02 18.66 o 12 2 2 3.66 3.19 17.72 o 14 2 2 21.17 -24.09 24.09 o 16 2 2 6.40 -25.97 25.97 o -15 3 2 4.97 17.41 27.46 o -13 3 2 0.02 -13.03 20.50 o -11 3 2 21.26 7.15 16.86 o -9 3 2 117.58 145.49 17.31 o -7 3 2 1674.60 1800.05 30.56 o -5 3 2 165.94 174.38 10.82 o -3 3 2 6236.20 6302.93 49.26 o -1 3 2 0.05 -2.22 2.83 o 1 3 2 388.60 303.22 12.72 o 3 3 2 5866.04 5772.81 41.20 o 5 3 2 284.25 278.05 12.17 o 7 3 2 240.51 265.16 15.50 o 9 3 2 185.59 254.03 19.89 o 11 3 2 1326.26 1580.07 53.46 o 13 3 2 292.68 315.83 37.09 o 15 3 2 75.07 84.17 36.35 o -14 4 2 2.97 -12.14 21.44 o -12 4 2 123.61 144.26 25.70 o -10 4 2 141.59 151.40 23.38 o -8 4 2 114.21 130.50 15.37 o -6 4 2 244.86 299.37 16.34 o -4 4 2 154.28 166.44 10.67 o -2 4 2 659.53 626.66 18.43 o 0 4 2 11011.51 11216.92 63.35 o 2 4 2 84.31 119.60 11.19 o 4 4 2 2866.80 2991.04 26.84 o 6 4 2 640.67 766.81 23.82 o 8 4 2 139.07 145.43 17.16 o 10 4 2 5.65 23.67 19.53 o 12 4 2 51.49 62.01 21.98 o 14 4 2 3.02 0.55 25.66 o -15 5 2 0.54 -42.49 77.35 o -13 5 2 17.51 15.10 26.10 o -11 5 2 23.10 11.99 21.42 o -9 5 2 331.80 377.30 30.51 o -7 5 2 133.30 157.95 19.67 o -5 5 2 1061.15 1012.43 29.20 o -3 5 2 733.69 740.15 24.09 o 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o -6 8 2 71.02 76.62 27.08 o -4 8 2 3.25 24.73 21.41 o -2 8 2 103.32 118.42 18.23 o 0 8 2 69.22 104.44 30.30 o 2 8 2 79.37 67.48 17.28 o 4 8 2 183.92 212.86 28.16 o 6 8 2 3.79 2.35 26.30 o 8 8 2 0.20 -31.05 33.84 o 10 8 2 3.44 19.46 29.42 o -9 9 2 53.44 108.83 91.64 o -7 9 2 30.28 19.78 28.26 o -5 9 2 2.20 25.36 21.50 o -3 9 2 42.64 11.13 30.76 o -1 9 2 180.53 215.61 44.91 o 1 9 2 29.05 27.93 26.79 o 3 9 2 0.43 -1.14 26.00 o 5 9 2 71.55 101.11 24.19 o 7 9 2 0.03 24.28 27.00 o -4 10 2 282.14 271.26 46.76 o -2 10 2 4.25 31.62 29.76 o 0 10 2 83.47 128.87 43.60 o 2 10 2 260.82 289.41 47.54 o 4 10 2 154.06 154.55 40.90 o -17 1 3 0.04 -30.58 52.27 o -15 1 3 207.97 186.18 27.55 o -13 1 3 0.65 -16.20 16.20 o -11 1 3 14.27 1.21 17.00 o -9 1 3 375.30 375.07 21.56 o -7 1 3 6786.01 6841.30 66.26 o -5 1 3 188.44 183.56 11.12 o -3 1 3 69116.98 66533.32 262.02 o -1 1 3 16585.26 15258.19 76.53 o 1 1 3 41749.21 38443.37 158.97 o 3 1 3 995.49 895.93 14.14 o 5 1 3 7574.47 7515.33 55.43 o 7 1 3 88.90 101.91 11.39 o 9 1 3 658.81 605.89 23.17 o 11 1 3 3.96 -13.01 15.08 o 13 1 3 68.56 47.89 20.94 o 15 1 3 1.24 -21.62 21.62 o -16 2 3 0.09 2.63 26.04 o -14 2 3 53.08 69.04 26.22 o -12 2 3 18.69 -5.99 17.11 o -10 2 3 13.82 4.14 13.99 o -8 2 3 99.59 103.00 14.19 o -6 2 3 2301.27 2298.58 31.38 o -4 2 3 3768.80 3536.40 37.73 o -2 2 3 616.42 488.90 20.68 o 0 2 3 6544.62 5830.85 32.91 o 2 2 3 88.34 101.50 6.69 o 4 2 3 1221.73 1071.10 26.20 o 6 2 3 927.44 928.48 20.65 o 8 2 3 1304.54 1270.34 29.64 o 10 2 3 0.37 20.83 14.47 o 12 2 3 88.81 93.84 20.91 o 14 2 3 19.78 -16.89 23.29 o 16 2 3 1.49 -30.23 30.23 o -15 3 3 98.89 67.75 29.51 o -13 3 3 22.91 35.17 22.74 o -11 3 3 1011.99 921.03 40.54 o -9 3 3 274.63 278.42 21.23 o -7 3 3 34.92 47.25 10.48 o -5 3 3 995.31 1032.30 20.81 o -3 3 3 1375.37 1324.69 22.05 o -1 3 3 1408.57 1414.75 15.23 o 1 3 3 979.54 872.42 11.54 o 3 3 3 30.14 58.72 6.23 o 5 3 3 1148.49 1135.87 20.54 o 7 3 3 788.42 813.33 25.57 o 9 3 3 1230.88 1270.45 45.37 o 11 3 3 382.63 359.18 30.42 o 13 3 3 53.78 6.19 23.25 o 15 3 3 4.27 -21.53 29.02 o -14 4 3 6.14 32.36 29.31 o -12 4 3 18.89 1.02 22.79 o -10 4 3 0.67 11.97 16.96 o -8 4 3 1.60 3.11 12.86 o -6 4 3 1766.97 1863.43 33.26 o -4 4 3 680.52 655.77 19.43 o -2 4 3 3313.02 3493.55 24.87 o 0 4 3 5725.55 6228.30 40.21 o 2 4 3 111.77 145.26 8.68 o 4 4 3 629.61 586.31 13.21 o 6 4 3 67.55 97.22 10.73 o 8 4 3 0.47 8.22 12.27 o 10 4 3 473.49 493.17 33.60 o 12 4 3 6.06 -17.90 17.90 o 14 4 3 31.00 -7.88 28.69 o -15 5 3 4.46 -42.69 42.69 o -13 5 3 12.90 34.89 33.66 o -11 5 3 9.11 -2.74 20.42 o -9 5 3 211.81 242.58 26.56 o -7 5 3 313.27 389.62 26.70 o -5 5 3 607.59 598.93 22.03 o -3 5 3 416.74 431.72 12.81 o -1 5 3 5.80 11.52 5.35 o 1 5 3 739.76 729.73 17.79 o 3 5 3 16.14 5.41 10.77 o 5 5 3 136.73 135.66 10.68 o 7 5 3 20.25 12.17 13.09 o 9 5 3 4.66 3.66 19.83 o 11 5 3 130.94 96.18 23.22 o 13 5 3 0.01 -22.75 22.75 o -14 6 3 0.08 -42.01 42.01 o -12 6 3 12.95 -4.21 25.83 o -10 6 3 549.79 613.92 51.29 o -8 6 3 38.44 30.69 20.67 o 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