#------------------------------------------------------------------------------ #$Date: 2017-03-05 08:31:18 +0200 (Sun, 05 Mar 2017) $ #$Revision: 193929 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/20/2242055.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_2242055 _cell_angle_alpha 90.000 _cell_angle_beta 105.211 _cell_angle_gamma 90.000 _cell_length_a 11.6392 _cell_length_b 9.2238 _cell_length_c 11.4231 _exptl_crystal_F_000 692.00 _reflns_d_resolution_high 0.7502 _cod_data_source_file wm5354Isup2.hkl _cod_data_source_block I _shelx_title ' sad1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 213.14 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 3.01 4.83 2.92 o 3 0 0 7348.23 8247.17 216.60 o 4 0 0 2066.39 2010.35 42.07 o 5 0 0 6576.33 6895.94 109.83 o 6 0 0 6863.21 6689.82 111.28 o 7 0 0 19430.01 20638.11 290.29 o 8 0 0 354.86 385.41 22.74 o 9 0 0 1133.35 1043.96 67.67 o 10 0 0 872.48 638.23 63.45 o 11 0 0 269.83 329.95 57.96 o 12 0 0 1958.86 1870.86 104.72 o 13 0 0 944.73 911.59 85.72 o 14 0 0 106.86 117.02 45.58 o 1 1 0 46.41 68.29 4.38 o 2 1 0 6.77 -3.63 3.63 o 3 1 0 52.28 62.24 5.93 o 4 1 0 40.89 44.31 4.97 o 5 1 0 3107.32 3158.05 71.94 o 6 1 0 2.80 2.16 3.48 o 7 1 0 253.50 230.49 11.34 o 8 1 0 112.69 113.17 11.41 o 9 1 0 61.57 74.75 13.42 o 10 1 0 1.55 -4.93 7.27 o 11 1 0 0.46 16.05 11.73 o 12 1 0 8.70 -6.90 10.68 o 13 1 0 5.88 4.09 11.05 o 14 1 0 3.22 9.80 11.70 o 0 2 0 4975.43 5502.18 80.37 o 1 2 0 18784.44 21721.06 210.97 o 2 2 0 2506.09 2725.20 36.96 o 3 2 0 5382.86 5545.21 65.46 o 4 2 0 8586.87 8907.28 150.62 o 5 2 0 392.46 432.60 15.58 o 6 2 0 3208.19 3118.97 51.46 o 7 2 0 898.15 822.90 41.70 o 8 2 0 20.10 13.53 6.87 o 9 2 0 2409.31 2277.22 55.88 o 10 2 0 471.30 454.11 34.06 o 11 2 0 769.73 733.20 44.86 o 12 2 0 87.99 114.35 31.22 o 13 2 0 697.83 664.76 51.23 o 14 2 0 34.00 28.61 13.14 o 1 3 0 376.97 477.18 12.58 o 2 3 0 2.83 -0.02 2.25 o 3 3 0 1492.48 1708.06 30.00 o 4 3 0 18.84 21.79 4.08 o 5 3 0 52.01 59.11 8.73 o 6 3 0 218.45 253.18 18.40 o 7 3 0 29.73 25.66 7.74 o 8 3 0 10.48 15.45 7.44 o 9 3 0 92.95 68.07 11.45 o 10 3 0 347.73 362.92 25.78 o 11 3 0 467.53 443.93 35.21 o 12 3 0 1.38 -10.57 13.77 o 13 3 0 1.11 3.26 12.58 o 14 3 0 0.31 17.06 13.50 o 0 4 0 233.13 202.54 14.90 o 1 4 0 393.67 465.47 14.26 o 2 4 0 1138.32 1157.52 25.25 o 3 4 0 4269.56 4148.53 56.45 o 4 4 0 7010.05 7215.46 89.75 o 5 4 0 4267.00 4275.41 72.85 o 6 4 0 103.78 110.50 13.20 o 7 4 0 116.98 115.50 13.97 o 8 4 0 167.39 157.96 24.77 o 9 4 0 377.41 356.27 30.45 o 10 4 0 2103.25 2113.54 60.48 o 11 4 0 833.90 791.15 47.36 o 12 4 0 65.46 65.50 17.48 o 13 4 0 180.28 162.12 20.73 o 14 4 0 17.79 15.85 22.09 o 1 5 0 7.81 5.21 3.11 o 2 5 0 3543.87 3591.64 51.10 o 3 5 0 11.23 10.21 3.76 o 4 5 0 396.70 354.90 17.07 o 5 5 0 825.89 785.25 28.87 o 6 5 0 61.86 74.01 11.20 o 7 5 0 994.06 1014.60 40.77 o 8 5 0 89.83 94.22 13.58 o 9 5 0 324.92 357.82 26.85 o 10 5 0 307.74 406.31 32.17 o 11 5 0 102.40 106.83 15.56 o 12 5 0 18.52 22.11 11.58 o 13 5 0 11.91 -11.50 11.50 o 0 6 0 6655.80 6237.36 111.18 o 1 6 0 4438.82 4285.31 60.34 o 2 6 0 385.93 365.07 16.56 o 3 6 0 3645.05 3471.98 58.16 o 4 6 0 1571.04 1545.92 45.36 o 5 6 0 354.96 356.26 23.59 o 6 6 0 3947.23 3943.65 107.10 o 7 6 0 1812.91 1812.64 58.64 o 8 6 0 152.47 151.37 17.08 o 9 6 0 143.24 165.68 18.37 o 10 6 0 351.32 356.80 27.29 o 11 6 0 0.36 36.76 18.12 o 12 6 0 705.66 761.90 54.26 o 13 6 0 552.89 534.44 54.38 o 1 7 0 1171.31 1117.01 30.73 o 2 7 0 1290.00 1246.15 30.20 o 3 7 0 111.46 109.04 11.43 o 4 7 0 934.16 961.11 34.37 o 5 7 0 911.15 908.06 42.41 o 6 7 0 11.07 1.19 8.22 o 7 7 0 348.42 306.03 29.38 o 8 7 0 782.15 766.78 63.78 o 9 7 0 10.65 13.51 9.81 o 10 7 0 144.79 154.53 18.49 o 11 7 0 57.06 52.84 13.05 o 12 7 0 14.71 24.95 11.75 o 0 8 0 4975.61 5087.92 208.95 o 1 8 0 2569.02 2500.10 57.64 o 2 8 0 115.99 94.91 13.60 o 3 8 0 1614.04 1576.46 50.77 o 4 8 0 329.24 330.87 27.08 o 5 8 0 329.57 320.61 28.13 o 6 8 0 2450.55 2471.63 72.00 o 7 8 0 1383.67 1389.46 62.51 o 8 8 0 85.25 75.20 13.58 o 9 8 0 49.84 54.08 12.35 o 10 8 0 131.04 152.26 16.77 o 11 8 0 9.48 -3.64 14.66 o 1 9 0 143.56 126.82 16.02 o 2 9 0 7.32 11.16 8.13 o 3 9 0 17.59 10.89 11.94 o 4 9 0 183.18 226.88 32.03 o 5 9 0 161.76 117.87 27.21 o 6 9 0 67.18 67.33 15.49 o 7 9 0 1.88 3.78 18.03 o 8 9 0 61.43 70.39 24.54 o 9 9 0 102.86 139.10 25.18 o 10 9 0 48.56 62.16 14.15 o 0 10 0 493.77 436.54 49.22 o 1 10 0 43.57 40.07 11.38 o 2 10 0 345.51 396.51 34.80 o 3 10 0 521.01 472.40 39.12 o 4 10 0 536.67 602.32 45.22 o 5 10 0 361.43 313.95 35.34 o 6 10 0 3.61 32.08 11.90 o 7 10 0 63.48 81.89 15.44 o 8 10 0 83.88 78.59 13.56 o 1 11 0 67.01 72.81 23.82 o 2 11 0 43.09 68.62 16.71 o 3 11 0 9.11 16.94 10.85 o 4 11 0 159.49 172.08 25.75 o 5 11 0 120.43 111.25 14.88 o 6 11 0 103.59 67.96 18.11 o 1 12 0 51.66 83.04 16.60 o 2 12 0 9.06 41.41 13.94 o 3 12 0 143.54 156.92 29.96 o -15 1 1 21.49 38.70 13.84 o -14 1 1 280.82 273.15 30.83 o -13 1 1 1212.01 1094.50 63.76 o -12 1 1 593.79 530.30 51.17 o -11 1 1 131.59 126.88 20.03 o -10 1 1 825.29 855.88 42.14 o -9 1 1 299.39 283.58 26.25 o -8 1 1 2299.06 2079.03 43.93 o -7 1 1 13954.22 14605.01 152.23 o -6 1 1 8776.01 9423.79 103.48 o -5 1 1 1154.02 1085.98 22.09 o -4 1 1 3936.98 4031.27 49.23 o -3 1 1 1523.71 1645.20 33.86 o -2 1 1 12.19 9.93 2.82 o -1 1 1 3952.42 4884.75 52.70 o 0 1 1 19902.13 24075.80 230.43 o 1 1 1 182.69 146.97 5.69 o 2 1 1 29263.49 34339.44 328.85 o 3 1 1 938.39 775.53 18.25 o 4 1 1 1004.03 1205.15 25.42 o 5 1 1 7523.28 7768.40 103.07 o 6 1 1 7772.06 8087.31 109.63 o 7 1 1 874.16 824.33 27.63 o 8 1 1 522.83 534.28 25.89 o 9 1 1 1672.87 1667.24 54.47 o 10 1 1 15.63 18.21 10.13 o 11 1 1 462.62 425.01 38.24 o 12 1 1 829.53 828.26 56.53 o 13 1 1 783.99 876.93 58.81 o 14 1 1 4.24 -7.88 11.70 o -15 2 1 83.55 39.95 25.32 o -14 2 1 77.07 94.49 18.91 o -13 2 1 1.19 -1.09 16.24 o -12 2 1 2.51 4.56 9.98 o -11 2 1 59.71 50.62 12.93 o -10 2 1 648.56 553.71 31.06 o -9 2 1 446.58 394.83 29.23 o -8 2 1 410.35 377.89 23.57 o -7 2 1 232.38 233.45 18.03 o -6 2 1 41.78 50.11 5.41 o -5 2 1 1715.78 1758.58 30.48 o -4 2 1 2741.44 2755.39 41.56 o -3 2 1 12855.04 14034.13 161.90 o -2 2 1 2148.12 2325.15 31.69 o -1 2 1 65.68 76.19 4.84 o 0 2 1 245.45 302.77 8.50 o 1 2 1 338.80 354.98 9.87 o 2 2 1 22904.30 26773.16 420.67 o 3 2 1 1379.90 1434.92 37.18 o 4 2 1 184.06 187.07 13.37 o 5 2 1 69.67 77.92 8.04 o 6 2 1 0.25 6.70 4.31 o 7 2 1 58.23 64.27 10.27 o 8 2 1 452.77 436.78 30.17 o 9 2 1 872.53 924.35 36.51 o 10 2 1 78.99 74.72 14.79 o 11 2 1 183.06 189.72 23.35 o 12 2 1 2.98 -6.66 10.13 o 13 2 1 314.99 366.08 35.90 o 14 2 1 112.34 95.92 16.65 o -14 3 1 41.50 36.93 15.19 o -13 3 1 152.14 125.19 20.54 o -12 3 1 3.63 19.22 10.25 o -11 3 1 1588.15 1567.73 56.96 o -10 3 1 1561.72 1615.02 56.16 o -9 3 1 252.51 296.49 23.11 o -8 3 1 22.59 17.00 8.24 o -7 3 1 676.70 660.28 32.26 o -6 3 1 25.66 25.92 5.09 o -5 3 1 215.45 211.48 11.80 o -4 3 1 6531.03 6823.18 103.63 o -3 3 1 9283.21 9639.04 99.28 o -2 3 1 377.13 432.81 12.31 o -1 3 1 246.89 332.11 10.71 o 0 3 1 70.04 116.92 7.51 o 1 3 1 998.65 1162.75 21.08 o 2 3 1 3076.31 3259.52 44.42 o 3 3 1 1756.41 1533.42 25.44 o 4 3 1 3817.88 3611.22 60.40 o 5 3 1 55.95 64.79 6.56 o 6 3 1 2174.65 2158.13 49.01 o 7 3 1 766.73 693.23 29.93 o 8 3 1 747.09 775.37 39.72 o 9 3 1 3723.08 3901.66 80.58 o 10 3 1 480.30 467.51 35.38 o 11 3 1 384.62 385.16 33.00 o 12 3 1 80.32 76.04 15.56 o 13 3 1 289.70 254.32 36.96 o 14 3 1 10.41 -17.71 17.71 o -14 4 1 190.22 172.41 22.57 o -13 4 1 14.02 -11.02 11.02 o -12 4 1 29.58 31.58 15.43 o -11 4 1 108.11 89.55 13.01 o -10 4 1 67.85 80.20 13.04 o -9 4 1 1780.98 1732.66 49.58 o -8 4 1 430.75 411.42 29.48 o -7 4 1 252.03 252.30 20.41 o -6 4 1 491.29 493.04 25.77 o -5 4 1 191.63 192.50 13.06 o -4 4 1 1.65 0.24 3.27 o -3 4 1 290.71 259.83 10.92 o -2 4 1 3352.22 3418.42 46.08 o -1 4 1 1930.22 1970.26 31.44 o 0 4 1 557.70 542.62 15.24 o 1 4 1 6.32 5.16 3.11 o 2 4 1 220.75 216.62 10.67 o 3 4 1 9.04 2.71 2.93 o 4 4 1 574.42 648.00 16.03 o 5 4 1 1732.11 1539.90 39.68 o 6 4 1 5.15 4.19 6.75 o 7 4 1 19.15 10.47 7.54 o 8 4 1 147.46 157.61 16.90 o 9 4 1 39.70 34.40 8.85 o 10 4 1 157.63 145.31 18.35 o 11 4 1 246.65 231.41 24.76 o 12 4 1 3.90 -2.02 10.69 o 13 4 1 1.74 -2.46 12.28 o -13 5 1 194.00 181.73 20.47 o -12 5 1 2.06 -9.88 9.88 o -11 5 1 576.29 631.91 36.86 o -10 5 1 575.65 672.99 36.48 o -9 5 1 99.22 104.10 13.85 o -8 5 1 2.98 -2.90 6.77 o -7 5 1 338.56 287.94 22.07 o -6 5 1 1635.74 1701.30 44.97 o -5 5 1 210.59 170.97 15.76 o -4 5 1 5002.74 4987.42 72.23 o -3 5 1 699.38 631.55 18.61 o -2 5 1 604.44 581.86 17.32 o -1 5 1 220.66 157.94 10.38 o 0 5 1 4371.92 4322.76 57.45 o 1 5 1 64.02 60.74 6.71 o 2 5 1 401.92 302.99 14.81 o 3 5 1 5959.58 5776.61 72.81 o 4 5 1 254.85 230.68 17.96 o 5 5 1 1031.58 967.13 32.50 o 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1247.53 35.18 o 2 8 1 668.55 688.91 31.01 o 3 8 1 198.29 202.15 23.34 o 4 8 1 59.63 94.57 16.88 o 5 8 1 40.94 44.07 13.25 o 6 8 1 10.55 21.83 10.59 o 7 8 1 894.80 946.93 67.01 o 8 8 1 194.90 201.17 21.30 o 9 8 1 129.89 129.06 19.86 o 10 8 1 41.12 29.21 11.50 o 11 8 1 2.93 7.98 12.02 o -10 9 1 657.77 616.53 42.02 o -9 9 1 67.20 73.59 13.94 o -8 9 1 136.41 155.58 18.57 o -7 9 1 360.06 372.34 31.97 o -6 9 1 762.73 775.11 46.03 o -5 9 1 1343.66 1378.10 52.41 o -4 9 1 539.32 548.44 41.88 o -3 9 1 291.25 294.23 28.31 o -2 9 1 2.16 -4.11 8.75 o -1 9 1 666.93 667.63 37.35 o 0 9 1 217.89 237.59 19.75 o 1 9 1 27.09 26.95 12.05 o 2 9 1 1574.77 1577.64 60.32 o 3 9 1 42.00 66.26 14.23 o 4 9 1 22.43 5.31 10.16 o 5 9 1 243.42 250.97 27.38 o 6 9 1 335.29 343.64 33.38 o 7 9 1 4.02 0.42 13.00 o 8 9 1 12.11 16.42 11.55 o 9 9 1 125.52 86.00 16.42 o -8 10 1 132.46 131.66 17.38 o -7 10 1 37.60 57.86 17.09 o -6 10 1 239.06 208.73 24.49 o -5 10 1 3.07 12.62 11.70 o -4 10 1 74.99 106.21 16.76 o -3 10 1 4.81 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2226.89 105.84 o -10 0 2 432.41 375.16 67.81 o -9 0 2 142.11 129.58 15.51 o -8 0 2 1625.32 1390.63 44.36 o -7 0 2 5106.92 5307.10 99.17 o -6 0 2 30.09 37.60 8.92 o -5 0 2 10983.28 11796.00 172.52 o -4 0 2 10463.97 11328.28 161.35 o -3 0 2 6691.64 7959.66 115.30 o -2 0 2 4180.52 4940.75 73.54 o -1 0 2 8339.03 9254.77 165.93 o 0 0 2 12704.32 14685.26 189.46 o 1 0 2 100.76 69.40 6.91 o 2 0 2 6101.50 6892.95 100.91 o 3 0 2 4137.51 4563.09 76.51 o 4 0 2 2040.90 1859.01 42.80 o 5 0 2 2962.84 2929.59 61.21 o 6 0 2 4974.73 4696.41 112.41 o 7 0 2 1.85 5.94 7.23 o 8 0 2 384.68 341.54 34.24 o 9 0 2 114.37 138.83 30.36 o 10 0 2 27.38 26.03 21.95 o 11 0 2 294.68 310.67 47.27 o 12 0 2 193.91 231.86 55.43 o 13 0 2 169.14 155.40 28.05 o 14 0 2 24.97 5.63 18.70 o -15 1 2 200.50 196.20 25.83 o -14 1 2 6.51 -3.87 11.14 o -13 1 2 93.27 103.36 18.69 o -12 1 2 79.10 103.30 18.00 o -11 1 2 177.45 200.19 25.48 o -10 1 2 1442.30 1405.82 49.36 o -9 1 2 879.23 923.01 32.74 o -8 1 2 2.46 4.65 5.38 o -7 1 2 90.82 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