#------------------------------------------------------------------------------ #$Date: 2017-03-02 07:38:46 +0200 (Thu, 02 Mar 2017) $ #$Revision: 192757 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/20/2242043.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_2242043 _cell_angle_alpha 90.000 _cell_angle_beta 96.856 _cell_angle_gamma 90.000 _cell_length_a 11.8437 _cell_length_b 18.5674 _cell_length_c 7.8444 _exptl_crystal_F_000 908.00 _reflns_d_resolution_high 0.8248 _cod_data_source_file wm5369IIsup3.hkl _cod_data_source_block II _shelx_title ' TA_L1AG NEW: P21/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 275.10 _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 2448.51 2360.65 25.32 o 3 0 0 28413.36 25468.50 115.21 o 4 0 0 3021.19 2651.80 37.74 o 5 0 0 8070.11 7343.22 70.93 o 6 0 0 248.88 322.13 17.87 o 7 0 0 2318.05 2314.05 47.61 o 8 0 0 284.37 251.22 20.37 o 9 0 0 1248.22 1169.45 40.76 o 10 0 0 1352.61 1161.78 44.69 o 11 0 0 734.78 673.03 37.24 o 12 0 0 167.75 178.44 22.23 o 13 0 0 272.87 296.08 28.44 o 14 0 0 604.36 625.63 43.67 o 1 1 0 2968.79 2956.03 21.72 o 2 1 0 4062.08 3900.08 33.14 o 3 1 0 16551.48 15876.50 82.91 o 4 1 0 44118.27 40767.53 175.33 o 5 1 0 25470.78 22977.33 129.38 o 6 1 0 7350.09 6621.00 73.58 o 7 1 0 2503.87 2539.04 50.12 o 8 1 0 2297.41 2196.64 50.74 o 9 1 0 2925.04 2747.91 60.92 o 10 1 0 2174.81 2043.10 57.66 o 11 1 0 407.68 321.41 27.73 o 12 1 0 51.07 37.16 16.79 o 13 1 0 2.66 -11.86 15.01 o 14 1 0 15.31 -4.43 20.22 o 0 2 0 13432.77 14658.98 64.25 o 1 2 0 11387.71 12276.64 56.84 o 2 2 0 6189.44 6097.21 44.05 o 3 2 0 4572.26 4264.05 43.63 o 4 2 0 6775.64 6405.45 59.97 o 5 2 0 3473.39 3335.74 48.48 o 6 2 0 325.41 340.88 18.51 o 7 2 0 2.04 8.86 10.00 o 8 2 0 64.47 24.87 12.93 o 9 2 0 291.52 282.74 23.08 o 10 2 0 613.23 571.78 32.74 o 11 2 0 179.11 180.80 23.15 o 12 2 0 44.56 32.01 17.65 o 13 2 0 223.79 254.34 27.80 o 14 2 0 202.53 253.91 30.23 o 1 3 0 976.09 1060.00 17.98 o 2 3 0 2886.16 3045.27 33.63 o 3 3 0 1833.17 1755.50 29.52 o 4 3 0 4.67 16.15 9.50 o 5 3 0 2.52 7.00 9.50 o 6 3 0 548.05 459.83 21.45 o 7 3 0 1596.54 1448.05 38.71 o 8 3 0 732.42 703.06 30.10 o 9 3 0 335.62 380.95 24.94 o 10 3 0 10.85 -14.65 14.65 o 11 3 0 5.37 25.65 14.72 o 12 3 0 94.77 82.61 19.44 o 13 3 0 0.12 -4.00 16.44 o 14 3 0 21.96 2.22 20.44 o 0 4 0 40100.66 42618.15 210.08 o 1 4 0 623.53 635.25 16.46 o 2 4 0 8462.22 9064.35 62.46 o 3 4 0 525.23 527.88 18.23 o 4 4 0 314.12 353.84 17.16 o 5 4 0 2184.72 2294.77 41.89 o 6 4 0 452.06 515.40 23.02 o 7 4 0 222.19 223.20 19.08 o 8 4 0 0.26 4.29 10.58 o 9 4 0 192.83 212.18 20.87 o 10 4 0 70.91 70.60 17.51 o 11 4 0 3.09 8.15 12.51 o 12 4 0 129.47 132.85 22.01 o 13 4 0 0.86 -8.07 15.43 o 14 4 0 69.78 56.17 20.87 o 1 5 0 3475.19 3858.88 41.18 o 2 5 0 2021.59 2182.99 33.25 o 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1238.48 47.34 o 11 7 0 332.44 330.33 30.09 o 12 7 0 96.75 63.67 23.37 o 13 7 0 17.50 8.57 17.51 o 0 8 0 26547.49 28022.28 148.09 o 1 8 0 27965.49 29283.61 150.58 o 2 8 0 19857.23 21190.68 127.86 o 3 8 0 9365.20 9890.00 89.23 o 4 8 0 2654.07 2816.87 49.99 o 5 8 0 1103.65 1121.76 34.47 o 6 8 0 544.10 580.10 27.52 o 7 8 0 15.70 13.72 12.79 o 8 8 0 171.21 154.58 20.65 o 9 8 0 95.13 149.21 19.29 o 10 8 0 417.08 390.17 30.02 o 11 8 0 1018.16 1023.70 48.11 o 12 8 0 693.92 768.19 43.96 o 13 8 0 263.53 224.97 30.80 o 1 9 0 3104.81 3308.95 51.31 o 2 9 0 5791.72 6235.09 71.33 o 3 9 0 9954.93 10496.63 96.85 o 4 9 0 1912.62 1945.78 43.73 o 5 9 0 2823.52 3009.07 56.85 o 6 9 0 7455.03 7594.82 95.37 o 7 9 0 6356.84 6607.83 94.33 o 8 9 0 2565.02 2487.78 62.47 o 9 9 0 188.53 173.44 21.30 o 10 9 0 136.82 155.29 20.51 o 11 9 0 200.13 221.47 26.80 o 12 9 0 126.44 52.95 23.58 o 13 9 0 3.54 -19.94 19.94 o 0 10 0 1926.62 2005.13 42.87 o 1 10 0 4457.57 4575.46 64.56 o 2 10 0 17762.86 19079.21 136.51 o 3 10 0 5652.25 5896.04 76.08 o 4 10 0 458.28 515.88 24.95 o 5 10 0 144.27 169.23 17.44 o 6 10 0 98.46 78.97 16.58 o 7 10 0 182.05 196.74 21.37 o 8 10 0 179.16 191.24 22.23 o 9 10 0 36.86 29.87 15.86 o 10 10 0 8.96 1.71 15.43 o 11 10 0 168.50 187.09 23.87 o 12 10 0 412.49 390.30 35.02 o 1 11 0 562.07 585.99 25.88 o 2 11 0 613.10 675.02 27.52 o 3 11 0 420.50 426.80 23.66 o 4 11 0 0.26 -11.08 11.08 o 5 11 0 399.28 331.72 23.73 o 6 11 0 2.68 11.29 12.15 o 7 11 0 1020.57 990.55 40.68 o 8 11 0 571.75 576.19 33.17 o 9 11 0 2.25 24.65 14.79 o 10 11 0 6.90 3.64 14.29 o 11 11 0 115.26 124.63 24.15 o 12 11 0 286.24 227.55 31.23 o 0 12 0 583.61 527.08 26.59 o 1 12 0 37.07 22.80 11.08 o 2 12 0 112.58 124.70 15.36 o 3 12 0 138.64 175.09 18.37 o 4 12 0 12.05 46.88 12.22 o 5 12 0 256.23 289.52 22.37 o 6 12 0 127.65 105.41 16.94 o 7 12 0 430.73 441.00 29.88 o 8 12 0 29.77 56.88 16.44 o 9 12 0 16.94 10.36 16.22 o 10 12 0 53.53 60.24 19.22 o 11 12 0 4.96 32.87 18.51 o 12 12 0 19.18 73.96 20.87 o 1 13 0 221.34 213.76 19.37 o 2 13 0 620.42 635.16 30.02 o 3 13 0 2385.81 2573.42 58.18 o 4 13 0 431.23 451.44 26.80 o 5 13 0 2.21 22.72 12.08 o 6 13 0 295.85 310.61 25.80 o 7 13 0 362.68 382.80 27.95 o 8 13 0 147.22 169.80 23.30 o 9 13 0 23.14 36.16 14.65 o 10 13 0 2.20 -15.29 15.29 o 11 13 0 9.88 47.02 19.65 o 0 14 0 842.47 854.94 35.53 o 1 14 0 3266.53 3215.82 65.52 o 2 14 0 6824.73 6680.23 96.58 o 3 14 0 3521.97 3713.49 73.18 o 4 14 0 1.92 -11.00 12.93 o 5 14 0 430.44 424.34 28.02 o 6 14 0 38.01 31.30 16.58 o 7 14 0 1.29 -8.15 15.15 o 8 14 0 245.28 261.64 27.23 o 9 14 0 54.51 75.89 20.51 o 10 14 0 14.41 28.73 17.22 o 11 14 0 154.96 151.29 26.23 o 1 15 0 639.34 661.73 33.03 o 2 15 0 1140.23 1159.87 43.33 o 3 15 0 2019.51 1975.54 55.80 o 4 15 0 1660.32 1655.17 52.86 o 5 15 0 560.46 533.80 32.45 o 6 15 0 1711.21 1747.65 58.00 o 7 15 0 3969.87 4359.64 93.86 o 8 15 0 1273.92 1462.89 56.34 o 9 15 0 32.00 43.88 18.36 o 10 15 0 44.52 38.66 18.29 o 0 16 0 337.17 341.49 25.37 o 1 16 0 2140.75 2029.22 58.38 o 2 16 0 4228.29 4159.96 83.94 o 3 16 0 2562.52 2409.34 65.69 o 4 16 0 808.57 833.47 39.96 o 5 16 0 82.27 71.75 17.79 o 6 16 0 379.18 312.04 29.45 o 7 16 0 203.16 190.60 25.08 o 8 16 0 62.81 43.02 19.37 o 9 16 0 42.01 23.08 18.01 o 10 16 0 44.92 58.52 20.01 o 1 17 0 154.58 155.58 20.80 o 2 17 0 533.80 537.15 34.17 o 3 17 0 258.52 221.98 26.37 o 4 17 0 224.95 215.11 24.16 o 5 17 0 533.94 568.31 36.24 o 6 17 0 682.94 706.44 41.67 o 7 17 0 694.88 716.87 42.96 o 8 17 0 541.30 543.28 39.67 o 9 17 0 312.16 288.73 33.09 o 0 18 0 1416.90 1378.61 53.20 o 1 18 0 919.55 873.68 43.54 o 2 18 0 411.11 345.50 30.30 o 3 18 0 190.05 214.18 24.87 o 4 18 0 274.81 266.07 27.87 o 5 18 0 142.01 163.72 22.87 o 6 18 0 32.49 99.47 19.72 o 7 18 0 18.12 -2.07 20.15 o 8 18 0 2.31 30.51 19.44 o 1 19 0 1.83 -15.15 15.15 o 2 19 0 10.05 12.65 17.01 o 3 19 0 36.33 55.52 18.72 o 4 19 0 228.29 202.39 27.09 o 5 19 0 377.37 325.33 33.52 o 6 19 0 10.10 -17.44 17.44 o 7 19 0 104.50 139.49 24.01 o 0 20 0 424.00 394.95 33.38 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1573.18 34.43 o 6 1 1 13.29 10.00 8.86 o 7 1 1 647.66 560.64 25.59 o 8 1 1 813.52 759.22 32.24 o 9 1 1 933.69 884.42 37.46 o 10 1 1 134.41 158.00 20.72 o 11 1 1 12.67 6.50 14.86 o 12 1 1 5.99 29.30 15.01 o 13 1 1 12.87 53.09 18.15 o -14 2 1 136.44 183.59 27.73 o -13 2 1 59.36 68.82 19.87 o -12 2 1 226.87 250.20 26.08 o -11 2 1 192.15 223.04 23.73 o -10 2 1 13.33 57.88 14.86 o -9 2 1 5.08 2.43 12.51 o -8 2 1 441.12 414.29 23.59 o -7 2 1 972.26 1024.76 32.97 o -6 2 1 4062.50 3809.48 56.44 o -5 2 1 8922.06 8437.49 77.17 o -4 2 1 4223.19 4054.63 47.99 o -3 2 1 314.10 315.07 14.30 o -2 2 1 11761.55 11794.06 66.18 o -1 2 1 6009.70 6184.69 42.00 o 0 2 1 26654.39 25007.59 131.52 o 1 2 1 13453.60 12704.26 65.87 o 2 2 1 1911.15 1950.94 28.04 o 3 2 1 24175.03 22163.74 111.01 o 4 2 1 1679.58 1462.17 31.15 o 5 2 1 192.80 219.84 15.58 o 6 2 1 2716.98 2583.15 48.06 o 7 2 1 1.21 4.22 9.79 o 8 2 1 1062.71 1055.95 36.90 o 9 2 1 3102.46 3044.62 66.36 o 10 2 1 1692.06 1718.63 53.50 o 11 2 1 196.87 233.47 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566.01 565.75 34.95 o -10 4 1 401.56 368.44 28.09 o -9 4 1 43.99 12.08 15.22 o -8 4 1 15.58 18.94 12.58 o -7 4 1 17.38 23.30 10.86 o -6 4 1 2807.78 2634.66 48.63 o -5 4 1 12037.17 11977.24 96.78 o -4 4 1 13035.15 13069.82 92.21 o -3 4 1 6552.23 6611.38 60.04 o -2 4 1 8357.90 8390.11 62.46 o -1 4 1 7580.00 7687.14 56.11 o 0 4 1 7430.82 7534.28 55.11 o 1 4 1 14840.50 15836.27 84.07 o 2 4 1 7791.49 8351.25 63.74 o 3 4 1 3488.00 3194.58 43.35 o 4 4 1 2931.38 2901.57 45.09 o 5 4 1 677.43 712.23 25.10 o 6 4 1 12.96 11.79 10.86 o 7 4 1 280.56 287.10 20.08 o 8 4 1 1534.73 1526.11 44.99 o 9 4 1 1609.90 1491.42 48.64 o 10 4 1 680.40 694.18 35.88 o 11 4 1 170.33 155.00 20.87 o 12 4 1 103.30 195.66 23.73 o 13 4 1 371.94 451.76 37.45 o -14 5 1 16.73 20.29 19.87 o -13 5 1 79.50 42.73 20.79 o -12 5 1 240.71 243.70 27.30 o -11 5 1 476.02 507.47 33.81 o -10 5 1 1074.39 1078.71 43.11 o -9 5 1 3607.08 3457.36 71.04 o -8 5 1 3747.31 3693.05 68.69 o -7 5 1 5461.03 5422.74 76.47 o -6 5 1 11634.91 11806.29 105.23 o -5 5 1 5803.72 5911.25 69.03 o -4 5 1 3610.81 3500.84 49.35 o -3 5 1 1990.18 1974.50 34.88 o -2 5 1 715.32 788.02 21.82 o -1 5 1 306.55 331.64 14.73 o 0 5 1 1551.08 1726.51 28.94 o 1 5 1 10500.63 11494.63 75.73 o 2 5 1 4942.24 5234.39 53.72 o 3 5 1 3164.27 3223.11 45.18 o 4 5 1 3498.03 3198.94 49.12 o 5 5 1 3409.94 3026.75 50.74 o 6 5 1 4491.93 4173.79 64.68 o 7 5 1 2890.56 2679.06 55.70 o 8 5 1 694.88 698.80 31.53 o 9 5 1 644.71 585.24 32.45 o 10 5 1 378.19 357.29 27.59 o 11 5 1 3.87 0.00 14.93 o 12 5 1 4.00 1.93 17.22 o 13 5 1 7.11 10.58 19.72 o -13 6 1 136.42 151.28 24.01 o -12 6 1 90.23 136.42 22.80 o -11 6 1 201.06 191.45 23.65 o -10 6 1 266.77 288.59 26.16 o -9 6 1 105.71 111.62 18.72 o -8 6 1 39.08 44.73 14.15 o -7 6 1 186.10 173.24 18.58 o -6 6 1 1057.12 1200.32 35.47 o -5 6 1 845.03 885.86 28.68 o -4 6 1 2923.03 2939.64 47.01 o -3 6 1 23436.62 23735.37 129.89 o -2 6 1 18646.36 19540.73 110.74 o -1 6 1 9669.62 9876.84 74.16 o 0 6 1 6818.32 7126.82 63.09 o 1 6 1 4394.55 4483.39 50.30 o 2 6 1 6195.07 6760.08 64.78 o 3 6 1 1073.77 1096.46 28.11 o 4 6 1 82.67 78.18 11.93 o 5 6 1 10.02 38.37 10.79 o 6 6 1 108.39 179.73 15.36 o 7 6 1 429.30 459.10 25.73 o 8 6 1 488.47 481.48 28.59 o 9 6 1 162.96 144.50 20.51 o 10 6 1 937.53 935.26 42.90 o 11 6 1 1226.54 1238.09 51.41 o 12 6 1 373.97 315.61 31.73 o 13 6 1 55.99 10.79 20.29 o -13 7 1 126.81 109.98 23.87 o -12 7 1 645.37 596.70 40.39 o -11 7 1 21.59 24.15 16.01 o -10 7 1 149.49 94.40 20.58 o -9 7 1 85.40 66.24 17.08 o -8 7 1 2713.93 2627.41 60.34 o -7 7 1 2955.64 2791.13 58.07 o -6 7 1 17.58 5.29 11.65 o -5 7 1 439.54 556.42 24.52 o -4 7 1 1065.16 1130.54 31.11 o -3 7 1 243.88 311.99 16.94 o -2 7 1 1.35 30.01 8.93 o -1 7 1 190.25 171.25 13.37 o 0 7 1 3549.56 3821.32 49.44 o 1 7 1 682.89 642.25 21.74 o 2 7 1 6778.14 7379.55 71.46 o 3 7 1 1141.91 1250.95 31.40 o 4 7 1 1.13 5.79 9.29 o 5 7 1 222.35 216.05 17.08 o 6 7 1 4370.01 4536.85 70.68 o 7 7 1 1678.99 1571.84 45.93 o 8 7 1 0.78 -12.00 12.00 o 9 7 1 29.38 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