#------------------------------------------------------------------------------ #$Date: 2017-07-25 13:30:38 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199270 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/66/1546676.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_1546676 _cell_angle_alpha 108.617 _cell_angle_beta 100.558 _cell_angle_gamma 109.477 _cell_length_a 9.6036 _cell_length_b 10.8060 _cell_length_c 11.4686 _exptl_crystal_F_000 360.00 _reflns_d_resolution_high 0.8332 _cod_data_source_file wm4048Isup2.hkl _cod_data_source_block I _shelx_title ' yo_a.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 95.78 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -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 0 0 932.06 905.00 10.23 o 3 0 0 15.10 7.00 0.64 o 4 0 0 2713.37 2883.41 62.71 o 5 0 0 4912.80 5064.08 93.16 o 6 0 0 373.17 331.10 6.54 o 7 0 0 196.62 197.81 4.16 o 8 0 0 129.33 128.11 2.27 o 9 0 0 508.11 540.49 11.48 o 10 0 0 126.60 136.19 3.35 o -10 1 0 171.57 167.58 4.36 o -9 1 0 98.66 95.54 2.28 o -8 1 0 157.59 167.96 3.19 o -7 1 0 155.20 145.46 3.92 o -6 1 0 65.82 70.33 2.58 o -5 1 0 1851.57 1827.70 25.80 o -4 1 0 378.16 434.54 10.95 o -3 1 0 3753.45 3643.06 42.65 o -2 1 0 0.08 1.32 0.29 o -1 1 0 680.98 710.76 8.31 o 0 1 0 1760.96 1874.17 101.14 o 1 1 0 291.29 373.60 5.82 o 2 1 0 1477.81 1446.08 25.36 o 3 1 0 21.14 12.46 0.51 o 4 1 0 386.80 369.48 7.38 o 5 1 0 690.88 677.57 11.66 o 6 1 0 55.33 64.66 1.13 o 7 1 0 20.28 20.79 0.64 o 8 1 0 0.07 -0.08 0.97 o 9 1 0 8.37 7.29 2.82 o -10 2 0 0.86 -0.66 2.31 o -9 2 0 41.81 38.16 1.10 o -8 2 0 89.44 87.94 3.91 o -7 2 0 90.66 78.60 1.76 o -6 2 0 1309.49 1287.52 20.70 o -5 2 0 16.55 15.82 0.50 o -4 2 0 3.33 5.00 0.58 o -3 2 0 169.99 224.53 5.35 o -2 2 0 465.23 464.20 7.61 o -1 2 0 400.97 373.41 7.15 o 0 2 0 231.65 275.16 5.73 o 1 2 0 444.26 413.74 6.12 o 2 2 0 16.85 30.57 1.29 o 3 2 0 65.84 49.02 1.40 o 4 2 0 270.10 258.65 7.40 o 5 2 0 58.43 62.35 1.25 o 6 2 0 151.59 146.80 3.52 o 7 2 0 0.34 1.22 1.04 o 8 2 0 3.40 2.34 0.84 o 9 2 0 66.55 59.55 2.01 o -11 3 0 85.48 79.46 3.99 o -10 3 0 101.40 120.37 5.66 o -9 3 0 9.56 9.98 1.19 o -8 3 0 9.94 11.81 1.95 o -7 3 0 184.36 163.76 3.07 o -6 3 0 431.19 435.07 7.28 o -5 3 0 103.57 100.98 2.44 o -4 3 0 42.25 29.16 0.52 o -3 3 0 331.77 316.64 3.75 o -2 3 0 911.39 1090.81 16.36 o -1 3 0 1803.64 1942.37 35.83 o 0 3 0 420.22 440.22 8.64 o 1 3 0 638.09 588.64 11.37 o 2 3 0 3.86 3.66 0.28 o 3 3 0 94.17 74.68 1.15 o 4 3 0 101.78 88.41 2.17 o 5 3 0 44.76 49.61 1.00 o 6 3 0 137.66 118.63 2.11 o 7 3 0 20.84 22.91 1.83 o 8 3 0 13.81 17.13 1.57 o -11 4 0 52.86 47.62 4.44 o -10 4 0 14.86 15.25 1.05 o -9 4 0 20.47 17.02 1.35 o -8 4 0 190.32 200.87 3.64 o -7 4 0 564.29 511.84 8.48 o -6 4 0 50.40 48.53 2.27 o -5 4 0 95.04 93.60 1.50 o -4 4 0 157.23 146.15 2.70 o -3 4 0 502.45 482.61 5.48 o -2 4 0 92.60 69.52 1.29 o -1 4 0 498.74 474.27 9.14 o 0 4 0 54.83 59.09 1.77 o 1 4 0 265.62 271.35 6.08 o 2 4 0 335.27 351.49 6.91 o 3 4 0 344.21 328.10 6.94 o 4 4 0 97.05 96.64 2.90 o 5 4 0 301.76 292.31 6.04 o 6 4 0 16.88 18.06 1.12 o 7 4 0 0.30 1.42 1.92 o 8 4 0 42.47 41.41 1.88 o -11 5 0 27.46 24.34 1.92 o -10 5 0 70.31 72.72 3.02 o -9 5 0 99.25 107.94 2.25 o -8 5 0 149.65 155.16 2.97 o -7 5 0 105.01 112.82 2.16 o -6 5 0 144.67 145.24 2.64 o -5 5 0 233.91 240.61 5.11 o -4 5 0 8.71 9.57 0.29 o -3 5 0 28.70 28.11 0.77 o -2 5 0 1241.09 1338.86 28.09 o -1 5 0 1862.17 1955.04 79.99 o 0 5 0 159.65 132.87 5.45 o 1 5 0 82.17 77.90 2.44 o 2 5 0 279.28 253.61 8.45 o 3 5 0 1060.67 1005.79 30.46 o 4 5 0 1211.57 1175.25 18.83 o 5 5 0 110.53 104.71 2.00 o 6 5 0 9.50 9.09 1.22 o 7 5 0 174.81 178.24 7.54 o -11 6 0 56.16 54.56 2.29 o -10 6 0 166.03 170.95 3.32 o -9 6 0 308.45 311.09 5.31 o -8 6 0 286.57 291.30 5.21 o -7 6 0 31.79 35.65 1.11 o -6 6 0 296.95 290.64 4.94 o -5 6 0 492.36 434.98 7.31 o -4 6 0 1412.92 1350.07 29.10 o -3 6 0 268.26 271.14 3.92 o -2 6 0 15.86 14.46 3.39 o -1 6 0 135.14 209.36 5.49 o 0 6 0 1035.98 1098.90 31.73 o 1 6 0 194.54 189.34 2.91 o 2 6 0 47.63 50.55 3.04 o 3 6 0 190.96 211.33 8.96 o 4 6 0 165.15 159.39 3.25 o 5 6 0 216.99 193.61 6.03 o 6 6 0 0.43 1.72 1.80 o -11 7 0 1.23 -0.50 0.88 o -10 7 0 57.54 57.21 2.04 o -9 7 0 52.91 50.58 1.63 o -8 7 0 133.97 130.54 2.94 o -7 7 0 135.60 138.55 2.52 o -6 7 0 33.02 28.24 1.55 o -5 7 0 178.61 167.85 4.37 o -4 7 0 114.60 108.05 2.52 o -3 7 0 179.27 186.54 4.41 o -2 7 0 236.48 251.98 5.76 o -1 7 0 30.54 26.08 0.84 o 0 7 0 67.33 60.64 2.44 o 1 7 0 73.89 66.76 1.77 o 2 7 0 49.58 59.40 1.36 o 3 7 0 107.29 108.98 2.14 o 4 7 0 32.34 32.45 0.91 o 5 7 0 11.56 12.44 1.08 o -10 8 0 98.63 104.26 2.43 o -9 8 0 13.26 13.21 0.92 o -8 8 0 50.52 45.40 1.14 o -7 8 0 196.87 193.89 3.47 o -6 8 0 763.24 772.55 12.60 o -5 8 0 31.36 24.95 0.69 o -4 8 0 63.00 67.46 1.28 o -3 8 0 258.63 266.46 7.54 o -2 8 0 986.83 1019.88 19.06 o -1 8 0 254.96 262.53 9.16 o 0 8 0 26.29 26.53 0.97 o 1 8 0 190.66 191.00 4.42 o 2 8 0 532.47 538.41 10.54 o 3 8 0 385.99 376.02 12.17 o 4 8 0 0.02 1.06 1.12 o -10 9 0 101.64 92.19 2.09 o -9 9 0 42.00 40.55 1.13 o -8 9 0 49.98 47.80 1.18 o -7 9 0 285.80 284.72 5.00 o -6 9 0 270.66 272.54 4.76 o -5 9 0 1.58 3.27 0.61 o -4 9 0 220.34 236.99 6.09 o -3 9 0 556.98 575.54 17.97 o -2 9 0 259.84 276.16 5.59 o -1 9 0 36.63 41.15 1.22 o 0 9 0 312.43 317.27 6.32 o 1 9 0 63.88 65.02 1.86 o 2 9 0 90.57 94.17 4.39 o 3 9 0 23.31 28.80 5.29 o -9 10 0 7.98 9.42 1.68 o -8 10 0 35.80 34.40 1.03 o -7 10 0 65.61 66.21 1.38 o -6 10 0 59.36 59.90 2.65 o -5 10 0 73.13 70.48 2.23 o -4 10 0 8.09 6.51 0.97 o -3 10 0 2.48 2.68 0.31 o -2 10 0 43.25 47.19 1.56 o -1 10 0 117.97 107.36 2.67 o 0 10 0 12.94 14.11 0.71 o 1 10 0 1.04 -0.05 0.46 o 2 10 0 1.23 2.34 2.64 o -8 11 0 18.92 19.89 0.91 o -7 11 0 62.24 62.88 1.64 o -6 11 0 145.90 153.17 3.29 o -5 11 0 93.35 98.17 2.24 o -4 11 0 11.64 11.46 1.58 o -3 11 0 13.51 16.66 0.84 o -2 11 0 127.43 128.15 3.47 o -1 11 0 361.99 349.62 7.42 o 0 11 0 13.58 13.55 2.73 o -6 12 0 15.32 12.06 0.97 o -5 12 0 1.28 0.52 0.90 o -4 12 0 2.04 2.35 0.65 o -3 12 0 49.27 53.55 2.86 o 2 -12 1 28.83 34.24 1.49 o 3 -12 1 11.80 16.99 0.60 o 4 -12 1 5.74 6.57 0.41 o 5 -12 1 37.28 40.37 3.23 o 6 -12 1 48.44 49.49 2.11 o 7 -12 1 71.90 70.89 1.84 o -1 -11 1 24.37 25.29 0.94 o 0 -11 1 12.68 14.96 2.34 o 1 -11 1 177.14 172.54 6.10 o 2 -11 1 10.73 10.30 1.17 o 3 -11 1 33.08 31.15 1.31 o 4 -11 1 6.10 7.04 1.76 o 5 -11 1 5.55 4.19 0.73 o 6 -11 1 1.55 0.56 0.39 o 7 -11 1 35.42 33.01 1.05 o 8 -11 1 0.12 0.73 0.80 o 9 -11 1 0.42 3.17 2.25 o -2 -10 1 45.46 48.06 2.57 o -1 -10 1 21.20 20.66 1.74 o 0 -10 1 6.16 6.35 0.65 o 1 -10 1 151.75 158.35 3.72 o 2 -10 1 7.90 7.42 0.40 o 3 -10 1 14.30 11.26 0.46 o 4 -10 1 4.40 5.60 0.91 o 5 -10 1 104.90 102.98 2.34 o 6 -10 1 307.66 311.69 6.46 o 7 -10 1 240.77 238.04 4.29 o 8 -10 1 6.84 5.89 0.53 o 9 -10 1 97.30 98.41 2.62 o -4 -9 1 189.91 205.12 12.86 o -3 -9 1 244.68 239.42 6.19 o -2 -9 1 235.65 236.36 4.94 o -1 -9 1 212.98 205.65 6.31 o 0 -9 1 165.13 167.23 4.47 o 1 -9 1 1104.04 1136.35 30.62 o 2 -9 1 582.33 630.12 11.86 o 3 -9 1 198.69 213.93 4.22 o 4 -9 1 83.32 82.23 3.49 o 5 -9 1 973.47 972.18 15.65 o 6 -9 1 545.94 551.14 9.29 o 7 -9 1 61.85 64.45 1.49 o 8 -9 1 0.94 1.68 1.05 o 9 -9 1 171.72 161.14 3.20 o 10 -9 1 358.67 359.68 7.34 o -5 -8 1 30.81 30.64 1.13 o -4 -8 1 152.21 150.45 7.23 o -3 -8 1 345.35 322.70 11.75 o -2 -8 1 151.10 154.65 4.95 o -1 -8 1 35.81 32.60 1.79 o 0 -8 1 449.14 441.97 12.58 o 1 -8 1 42.85 40.68 1.39 o 2 -8 1 130.72 144.65 5.26 o 3 -8 1 76.60 87.58 1.92 o 4 -8 1 75.10 84.96 1.76 o 5 -8 1 346.40 348.79 5.96 o 6 -8 1 251.04 259.59 4.56 o 7 -8 1 0.87 1.37 0.40 o 8 -8 1 9.33 11.31 1.03 o 9 -8 1 124.94 126.77 2.85 o 10 -8 1 35.41 41.89 1.55 o -6 -7 1 32.34 38.63 3.06 o -5 -7 1 37.11 38.71 1.47 o -4 -7 1 2.92 3.37 0.69 o -3 -7 1 1.35 1.37 0.25 o -2 -7 1 526.27 528.07 13.27 o -1 -7 1 355.23 346.99 6.49 o 0 -7 1 77.42 61.43 2.34 o 1 -7 1 3.19 2.81 0.27 o 2 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612.39 16.20 o -3 -3 1 701.08 668.19 14.27 o -2 -3 1 438.47 500.08 11.16 o -1 -3 1 405.98 438.05 4.96 o 0 -3 1 363.52 325.68 5.65 o 2 -3 1 128.73 113.63 1.89 o 3 -3 1 951.98 951.07 11.29 o 4 -3 1 111.92 87.18 2.00 o 5 -3 1 157.36 123.85 2.05 o 6 -3 1 1485.62 1484.91 23.65 o 7 -3 1 16.58 21.01 0.92 o 8 -3 1 167.76 179.60 3.37 o 9 -3 1 0.06 1.68 2.86 o 10 -3 1 49.03 51.15 1.06 o -9 -2 1 118.67 121.74 5.95 o -8 -2 1 8.80 8.72 1.37 o -7 -2 1 67.18 64.43 1.58 o -6 -2 1 3.17 2.13 0.44 o -5 -2 1 0.68 1.63 0.22 o -4 -2 1 664.57 695.51 12.76 o -3 -2 1 132.61 111.13 2.27 o -2 -2 1 145.29 173.56 4.22 o -1 -2 1 417.84 438.58 5.00 o 0 -2 1 713.41 834.18 23.89 o 1 -2 1 1335.22 1399.27 21.76 o 2 -2 1 1057.05 1106.51 12.26 o 3 -2 1 328.33 290.87 3.55 o 4 -2 1 980.50 1001.02 13.01 o 5 -2 1 33.15 28.28 1.14 o 6 -2 1 450.80 428.19 7.36 o 7 -2 1 62.88 65.36 2.90 o 8 -2 1 58.32 51.68 2.47 o 9 -2 1 47.61 47.14 1.11 o 10 -2 1 8.77 6.62 0.43 o -10 -1 1 117.19 118.92 2.78 o -9 -1 1 133.41 151.48 7.36 o -8 -1 1 5.37 3.60 1.58 o -7 -1 1 31.58 33.07 0.63 o -6 -1 1 380.79 402.09 5.91 o -5 -1 1 1715.09 1892.58 36.75 o -4 -1 1 137.77 162.53 2.98 o -3 -1 1 83.02 76.50 1.92 o -2 -1 1 218.77 229.39 3.22 o -1 -1 1 1478.56 2007.32 25.40 o 1 -1 1 493.81 492.21 10.99 o 2 -1 1 632.96 671.32 7.74 o 3 -1 1 5111.98 5550.65 80.87 o 4 -1 1 1115.74 1181.31 19.15 o 5 -1 1 304.45 298.89 4.63 o 6 -1 1 63.54 66.10 1.96 o 7 -1 1 1699.89 1673.59 31.45 o 8 -1 1 534.51 529.22 8.60 o 9 -1 1 94.41 100.71 3.29 o 10 -1 1 12.91 11.58 0.56 o -10 0 1 540.79 531.23 10.31 o -9 0 1 378.91 372.56 7.24 o -8 0 1 62.66 62.82 2.07 o -7 0 1 196.58 183.57 6.82 o -6 0 1 1519.95 1527.19 25.44 o -5 0 1 2570.43 2724.59 60.92 o -4 0 1 1824.55 1817.59 31.91 o -3 0 1 47.43 38.04 0.64 o -2 0 1 889.19 938.41 12.22 o 1 0 1 7.48 16.07 0.46 o 2 0 1 677.56 867.19 10.64 o 3 0 1 302.83 347.65 4.89 o 4 0 1 15.56 17.32 0.58 o 5 0 1 45.45 44.01 1.66 o 6 0 1 20.95 22.97 0.93 o 7 0 1 413.21 412.75 6.81 o 8 0 1 163.01 171.34 3.08 o 9 0 1 2.19 2.02 1.29 o 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