#------------------------------------------------------------------------------ #$Date: 2016-11-16 04:08:29 +0200 (Wed, 16 Nov 2016) $ #$Revision: 188491 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/19/2241946.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_2241946 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 11.8702 _cell_length_b 11.8702 _cell_length_c 19.3860 _exptl_crystal_F_000 1467.00 _reflns_d_resolution_high 0.7296 _cod_data_source_file wm5337Isup2.hkl _cod_data_source_block I _shelx_title ' azim01_a.res in R-3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 728.45 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 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 -1 2 0 240512.38 232920.89 7732.00 o 0 3 0 530646.38 383642.00 14014.25 o -2 4 0 167899.03 164831.50 712.32 o -4 5 0 322431.62 280381.09 11823.45 o -1 5 0 178976.39 174222.45 2733.54 o -3 6 0 232640.81 227056.34 5833.32 o 0 6 0 158019.33 154352.75 2831.44 o -5 7 0 81943.69 79209.11 1382.58 o -2 7 0 213308.03 209138.98 2215.67 o -7 8 0 128506.34 123366.36 1649.28 o -4 8 0 164825.41 159940.31 3903.98 o -1 8 0 83982.81 83016.20 581.93 o -6 9 0 94716.52 92513.94 2031.17 o -3 9 0 178752.19 179833.56 2565.57 o 0 9 0 69789.59 68366.93 1127.10 o -8 10 0 91519.29 90904.22 1577.40 o -5 10 0 49910.43 49075.20 1051.98 o -2 10 0 40048.39 40506.09 578.30 o -10 11 0 30476.54 30996.35 706.21 o -7 11 0 39551.21 39827.80 729.17 o -4 11 0 32124.21 32250.33 727.55 o -1 11 0 46304.63 45492.61 813.17 o -9 12 0 37219.18 36851.09 836.21 o -6 12 0 68152.62 66548.00 1432.93 o -3 12 0 63065.89 61347.22 1434.43 o 0 12 0 18331.19 18918.09 412.23 o -11 13 0 52037.37 51331.03 1496.43 o -8 13 0 38333.86 37579.87 800.28 o -5 13 0 23161.51 23050.88 531.93 o -2 13 0 25377.32 25094.36 599.98 o -13 14 0 11410.52 11194.58 507.74 o -10 14 0 18782.14 17957.79 628.91 o -7 14 0 27155.41 26728.08 657.80 o -4 14 0 21891.51 21060.15 570.84 o -1 14 0 12216.91 11349.86 636.33 o -12 15 0 12820.09 12193.47 371.16 o -9 15 0 11548.60 10729.33 389.51 o -6 15 0 19218.41 18267.27 366.18 o -3 15 0 9220.53 8828.65 340.74 o -8 16 0 7325.45 6678.62 284.65 o -1 1 1 867.65 872.04 88.17 o -3 2 1 41660.63 42301.71 345.35 o 0 2 1 73471.90 70545.30 2184.33 o -5 3 1 73138.30 73927.90 585.50 o -2 3 1 122124.15 118503.65 3477.57 o 1 3 1 5916.65 6031.79 97.30 o -7 4 1 5868.65 5473.54 128.49 o -4 4 1 12300.24 13310.31 174.99 o -1 4 1 48210.95 47726.81 518.05 o 2 4 1 16442.66 16307.86 430.59 o -9 5 1 2395.59 2346.80 56.11 o -6 5 1 17243.51 17061.31 139.07 o -3 5 1 14665.04 14913.42 280.41 o 0 5 1 9329.27 9533.14 73.23 o 3 5 1 16406.02 16938.73 328.13 o -11 6 1 6532.24 6656.70 112.36 o -8 6 1 575.23 658.68 51.83 o -5 6 1 29661.84 30144.50 481.92 o -2 6 1 14403.75 13973.48 183.87 o 1 6 1 40041.94 40670.26 624.84 o 4 6 1 34437.66 34278.72 751.46 o -13 7 1 1276.55 1318.32 43.65 o -10 7 1 11747.02 11768.97 93.79 o -7 7 1 11323.17 10819.02 143.75 o -4 7 1 34601.81 34940.60 491.10 o -1 7 1 28578.82 27740.80 258.49 o 2 7 1 2791.95 2756.69 99.47 o 5 7 1 1629.54 1716.65 60.61 o -15 8 1 3610.68 3442.84 197.40 o -12 8 1 7089.50 7070.50 144.81 o -9 8 1 36119.54 36282.87 342.58 o -6 8 1 15987.62 16219.32 345.25 o -3 8 1 2179.14 2156.52 45.93 o 0 8 1 7180.61 7048.92 103.39 o 3 8 1 3230.53 3466.05 121.26 o 6 8 1 2127.45 2128.51 99.61 o -14 9 1 6009.61 5955.91 154.30 o -11 9 1 3383.21 3499.30 64.35 o -8 9 1 628.57 748.84 51.00 o -5 9 1 14930.98 14784.28 279.27 o -2 9 1 8068.69 8090.86 127.71 o 1 9 1 8668.10 8664.77 228.36 o 4 9 1 4347.22 4451.12 98.11 o 7 9 1 1442.19 1286.12 56.79 o -16 10 1 44.98 65.05 42.66 o -13 10 1 371.39 417.61 47.58 o -10 10 1 7462.32 7366.44 123.44 o -7 10 1 5715.32 5733.25 89.61 o -4 10 1 15410.23 15519.00 320.16 o -1 10 1 8049.35 8230.50 105.60 o 2 10 1 1837.00 1815.73 68.77 o 5 10 1 8803.75 8336.07 320.20 o -15 11 1 1200.05 1085.46 47.76 o -12 11 1 4373.74 4548.40 106.02 o -9 11 1 6538.77 6793.35 126.52 o -6 11 1 6994.43 6967.31 83.01 o -3 11 1 8538.89 8312.08 193.41 o 0 11 1 9604.81 10042.84 312.47 o 3 11 1 13.29 -40.94 45.18 o -14 12 1 2867.33 2907.90 57.16 o -11 12 1 1498.21 1642.65 61.71 o -8 12 1 12322.97 12552.79 285.51 o -5 12 1 13424.38 13391.62 192.28 o -2 12 1 97.91 134.22 49.67 o 1 12 1 912.88 910.84 66.40 o -13 13 1 6853.08 6781.40 159.61 o -10 13 1 649.56 710.61 63.85 o -7 13 1 35.92 53.82 40.88 o -4 13 1 1504.93 1605.27 44.48 o -1 13 1 4079.59 4116.92 52.56 o -12 14 1 41.15 103.67 44.56 o -9 14 1 1873.67 1882.56 72.42 o -6 14 1 1929.18 1965.36 61.98 o -3 14 1 4518.68 4450.48 131.17 o 0 14 1 2222.23 2094.98 50.00 o -11 15 1 3267.93 3051.28 90.56 o -8 15 1 7123.21 6909.14 165.78 o -5 15 1 583.58 592.00 99.92 o -10 16 1 459.90 331.59 46.06 o -7 16 1 1513.18 1217.13 247.13 o 0 1 2 3073.65 3260.06 116.72 o -2 2 2 970.37 1191.67 85.03 o 1 2 2 5579.84 5626.79 76.26 o -4 3 2 13718.85 14371.83 85.42 o -1 3 2 84988.27 81569.95 1513.99 o 2 3 2 555.19 588.44 61.65 o -6 4 2 7378.19 7009.43 92.10 o -3 4 2 2465.55 2965.18 65.33 o 0 4 2 1612.15 1750.03 61.20 o 3 4 2 8.87 32.51 51.39 o -8 5 2 6312.17 6450.43 99.32 o -5 5 2 38.22 119.24 56.25 o -2 5 2 2007.30 2285.43 79.79 o 1 5 2 8.59 2.30 58.78 o 4 5 2 2134.37 2173.25 61.03 o -10 6 2 60.23 132.41 40.53 o -7 6 2 1564.59 1815.22 52.31 o -4 6 2 11182.83 11866.66 263.97 o -1 6 2 2661.13 2751.10 55.60 o 2 6 2 650.82 677.31 44.70 o 5 6 2 2077.84 2047.07 88.63 o -12 7 2 1437.49 1496.46 48.38 o -9 7 2 2619.67 2823.51 73.68 o -6 7 2 6.92 -3.48 46.66 o -3 7 2 1321.21 1412.48 57.74 o 0 7 2 19536.47 18930.97 324.98 o 3 7 2 2379.35 2330.09 49.37 o 6 7 2 867.47 877.72 44.05 o -14 8 2 779.23 851.63 43.45 o -11 8 2 20.51 -9.42 43.76 o -8 8 2 606.07 648.89 44.42 o -5 8 2 6205.00 6358.02 125.50 o -2 8 2 4237.20 4357.55 53.51 o 1 8 2 2092.11 2299.45 113.46 o 4 8 2 2692.12 2656.35 62.65 o 7 8 2 289.16 229.33 46.36 o -16 9 2 213.06 96.13 43.69 o -13 9 2 1070.37 1091.69 49.77 o -10 9 2 6830.50 6742.11 72.30 o -7 9 2 1676.03 1548.28 43.46 o -4 9 2 726.70 720.56 44.20 o -1 9 2 836.43 937.38 51.88 o 2 9 2 5.70 7.27 43.25 o 5 9 2 3668.75 3585.66 157.49 o -15 10 2 280.42 182.10 47.30 o -12 10 2 1176.93 1227.14 47.40 o -9 10 2 957.55 1017.67 49.68 o -6 10 2 179.89 230.64 50.96 o -3 10 2 3543.43 3497.67 57.41 o 0 10 2 5255.89 5499.56 99.37 o 3 10 2 706.49 628.08 40.44 o 6 10 2 53.13 72.80 46.68 o -14 11 2 1076.19 1081.83 62.42 o -11 11 2 359.71 391.05 43.61 o -8 11 2 2552.07 2671.12 76.83 o -5 11 2 2829.80 2857.65 84.42 o -2 11 2 3235.09 3490.50 86.21 o 1 11 2 41.59 23.90 56.30 o 4 11 2 65.23 7.79 43.81 o -13 12 2 2477.42 2566.62 70.12 o -10 12 2 97.01 84.27 40.50 o -7 12 2 5.00 99.94 39.71 o -4 12 2 1355.76 1370.04 49.51 o -1 12 2 7.85 24.91 41.44 o 2 12 2 341.38 287.94 77.67 o -12 13 2 25.26 -16.66 65.06 o -9 13 2 230.66 164.26 60.78 o -6 13 2 29.20 56.19 55.96 o -3 13 2 108.80 113.21 38.72 o 0 13 2 2.87 -33.16 43.27 o -14 14 2 108.93 91.69 75.22 o -11 14 2 1256.82 1212.49 58.33 o -8 14 2 615.71 544.92 47.16 o -5 14 2 2642.56 2585.81 44.77 o -2 14 2 72.36 62.38 43.07 o -10 15 2 605.88 622.04 39.66 o -7 15 2 880.93 834.30 83.81 o -4 15 2 682.03 681.13 43.94 o -9 16 2 225.72 204.01 61.71 o -6 16 2 633.53 495.79 61.63 o 0 0 3 16251.81 16191.01 219.18 o 1 1 3 56564.34 56601.56 976.31 o -1 2 3 21498.11 20867.01 322.73 o 2 2 3 4443.25 4514.27 70.30 o -3 3 3 1112.42 1061.83 68.93 o 0 3 3 472.24 648.79 59.53 o 3 3 3 15.09 19.73 54.52 o -5 4 3 4515.97 4625.16 63.83 o -2 4 3 1645.70 1735.13 65.18 o 1 4 3 10539.49 11156.58 235.45 o 4 4 3 3286.70 3337.29 72.98 o -7 5 3 1378.74 1504.93 48.28 o -4 5 3 1485.70 2059.32 68.22 o -1 5 3 11939.98 12168.29 154.94 o 2 5 3 5250.73 5039.84 135.83 o 5 5 3 1330.12 1319.98 55.87 o -9 6 3 2649.32 2636.13 48.65 o -6 6 3 22477.12 23507.43 316.17 o -3 6 3 7985.82 8277.85 150.74 o 0 6 3 7498.15 7350.91 122.35 o 3 6 3 424.94 547.48 48.45 o 6 6 3 2421.10 2401.63 72.88 o -11 7 3 7344.54 7376.37 209.30 o -8 7 3 25.85 84.42 43.13 o -5 7 3 4903.34 4795.74 121.69 o -2 7 3 3892.33 3891.19 54.03 o 1 7 3 295.67 256.02 44.74 o 4 7 3 108.36 46.07 50.46 o 7 7 3 337.49 377.24 38.63 o -13 8 3 636.54 679.63 45.32 o -10 8 3 4964.23 5033.13 135.38 o -7 8 3 2806.35 2759.61 84.80 o -4 8 3 0.56 -11.65 47.79 o -1 8 3 149.49 138.61 50.88 o 2 8 3 82.86 83.78 42.92 o 5 8 3 0.62 -15.38 44.10 o 8 8 3 921.88 969.07 46.97 o -15 9 3 14.61 -3.28 45.24 o -12 9 3 268.05 246.58 40.97 o -9 9 3 16.69 61.11 54.03 o -6 9 3 4615.16 4958.79 108.98 o -3 9 3 1772.36 1857.70 58.61 o 0 9 3 2236.94 2352.91 94.22 o 3 9 3 7547.36 7396.17 262.74 o 6 9 3 425.73 473.26 45.56 o -14 10 3 29.66 -5.58 39.44 o -11 10 3 82.20 147.52 43.99 o -8 10 3 294.74 274.74 45.14 o -5 10 3 1706.90 1773.53 42.35 o -2 10 3 6536.70 6605.36 174.91 o 1 10 3 1504.44 1463.05 42.32 o 4 10 3 495.80 520.85 45.80 o -13 11 3 160.53 133.63 40.93 o -10 11 3 4260.76 4454.23 105.67 o -7 11 3 5.07 38.39 42.85 o -4 11 3 8630.13 8655.50 87.49 o -1 11 3 22.84 102.98 46.24 o 2 11 3 165.06 176.54 49.82 o -15 12 3 2279.56 2142.96 82.42 o -12 12 3 49.78 111.45 45.96 o -9 12 3 1104.66 1164.30 56.79 o -6 12 3 5.05 -16.75 39.35 o -3 12 3 1325.60 1444.01 50.29 o 0 12 3 1184.46 1315.11 44.13 o 3 12 3 1171.82 1049.73 111.91 o -14 13 3 275.40 332.86 53.61 o -11 13 3 229.71 294.51 38.62 o -8 13 3 169.64 145.66 42.48 o -5 13 3 1835.14 1913.45 64.44 o -2 13 3 84.74 100.01 46.05 o 1 13 3 109.98 105.18 50.35 o -13 14 3 504.67 576.08 93.86 o -10 14 3 1819.52 1902.71 52.50 o -7 14 3 54.56 103.05 43.07 o -4 14 3 50.82 93.44 40.69 o -1 14 3 145.24 135.08 44.16 o -12 15 3 121.18 168.75 53.42 o -9 15 3 1603.11 1554.17 45.81 o -6 15 3 1155.54 1164.90 46.20 o -3 15 3 643.09 555.80 82.27 o -8 16 3 711.27 543.48 75.49 o -1 1 4 58775.04 58880.60 598.27 o -3 2 4 158282.27 157084.64 2032.70 o 0 2 4 65194.83 66087.49 906.48 o -5 3 4 27339.39 28253.12 322.04 o -2 3 4 23702.77 24209.06 281.51 o 1 3 4 75791.04 77646.47 768.84 o -7 4 4 16933.61 17609.42 261.25 o -4 4 4 5003.21 4534.62 67.67 o -1 4 4 40406.22 38761.20 720.73 o 2 4 4 45522.34 44609.77 812.30 o -9 5 4 7138.83 7268.80 152.81 o -6 5 4 36176.99 37317.47 181.28 o -3 5 4 27081.10 25694.86 340.12 o 0 5 4 33089.46 33383.45 700.54 o 3 5 4 45091.43 43453.19 804.23 o -11 6 4 27525.99 26744.97 794.41 o -8 6 4 22292.24 21844.46 276.26 o -5 6 4 41914.21 42537.62 537.15 o -2 6 4 108993.53 108598.66 951.25 o 1 6 4 15392.73 15506.65 368.87 o 4 6 4 2776.88 2735.54 65.08 o -13 7 4 2937.54 2903.98 95.78 o -10 7 4 14552.17 14835.40 293.09 o -7 7 4 49075.39 48473.62 408.47 o -4 7 4 6449.48 6474.42 139.96 o -1 7 4 3193.52 3263.77 97.40 o 2 7 4 1875.61 1998.95 88.25 o 5 7 4 5283.90 5209.31 186.96 o -15 8 4 5790.82 5396.82 212.44 o -12 8 4 9331.01 9258.85 154.52 o -9 8 4 644.13 775.02 40.53 o -6 8 4 16421.62 16901.35 239.26 o -3 8 4 10751.02 10152.58 95.59 o 0 8 4 17006.73 17359.01 441.44 o 3 8 4 24963.83 24459.32 755.21 o 6 8 4 1875.29 1799.41 73.27 o -14 9 4 908.84 838.76 45.93 o -11 9 4 3073.50 3121.10 59.86 o -8 9 4 14356.00 13932.33 170.93 o -5 9 4 41587.31 41734.33 621.94 o -2 9 4 41020.54 40530.22 591.24 o 1 9 4 4453.01 4440.14 101.00 o 4 9 4 5835.92 5822.86 191.10 o 7 9 4 1933.08 1753.45 82.26 o -13 10 4 1788.17 1818.66 77.64 o -10 10 4 13884.11 13990.55 223.46 o -7 10 4 11790.36 11893.38 280.23 o -4 10 4 1419.95 1539.70 49.01 o -1 10 4 19160.42 19580.88 515.86 o 2 10 4 4276.70 4378.31 46.48 o 5 10 4 109.93 167.74 50.18 o -15 11 4 6296.21 6068.32 232.31 o -12 11 4 2312.45 2239.40 75.49 o -9 11 4 5377.40 5437.30 129.08 o -6 11 4 12149.80 12283.43 227.18 o -3 11 4 6093.18 5954.71 104.23 o 0 11 4 2719.08 2780.31 50.57 o 3 11 4 2005.34 1903.18 115.09 o -14 12 4 6110.24 5913.80 174.26 o -11 12 4 9895.87 10062.82 179.81 o -8 12 4 3020.49 3070.14 47.64 o -5 12 4 3441.05 3424.30 73.07 o -2 12 4 4323.69 4404.60 118.19 o 1 12 4 2870.54 2899.25 86.58 o -13 13 4 604.85 521.49 65.32 o -10 13 4 1338.69 1394.38 63.21 o -7 13 4 580.10 607.01 41.16 o -4 13 4 7267.27 7272.72 128.04 o -1 13 4 6759.12 6653.92 177.27 o -12 14 4 954.38 879.44 45.45 o -9 14 4 12083.84 11709.59 285.50 o -6 14 4 7546.94 7315.95 201.42 o -3 14 4 422.61 309.01 42.11 o -11 15 4 2920.90 2776.66 52.12 o -8 15 4 2026.42 1936.07 51.54 o -5 15 4 3740.19 3505.72 76.29 o -7 16 4 392.47 201.33 75.95 o 0 1 5 7766.59 7629.82 81.25 o -2 2 5 75159.38 74035.13 675.11 o 1 2 5 91717.21 93106.55 727.82 o -4 3 5 35529.34 36585.25 311.29 o -1 3 5 27594.71 27989.27 609.75 o 2 3 5 29100.36 29909.30 313.70 o -6 4 5 5710.21 6038.90 57.17 o -3 4 5 546.20 784.07 59.46 o 0 4 5 16430.13 16695.28 402.05 o 3 4 5 42829.32 42930.74 647.89 o -8 5 5 1094.70 1142.62 52.45 o -5 5 5 16132.00 16476.97 157.49 o -2 5 5 74254.63 72318.94 1393.97 o 1 5 5 15128.88 15401.32 306.38 o 4 5 5 5474.92 5549.21 124.95 o -10 6 5 18218.31 18731.46 457.94 o -7 6 5 39398.10 38753.87 351.76 o -4 6 5 10691.67 10909.32 192.79 o -1 6 5 28306.50 27945.96 356.15 o 2 6 5 15362.93 15628.74 322.57 o 5 6 5 10596.23 10531.33 315.40 o -12 7 5 10540.28 10347.01 347.17 o -9 7 5 2159.49 2319.91 48.23 o -6 7 5 31021.30 31419.91 264.46 o -3 7 5 8872.42 8588.46 139.38 o 0 7 5 4784.62 4849.77 160.25 o 3 7 5 4730.74 4794.60 157.49 o 6 7 5 262.11 156.72 41.69 o -14 8 5 4048.91 3893.28 124.03 o -11 8 5 12616.65 12794.10 131.39 o -8 8 5 11802.90 12092.71 164.24 o -5 8 5 19605.99 20439.68 459.88 o -2 8 5 3265.16 3473.10 97.01 o 1 8 5 113.22 221.07 47.51 o 4 8 5 12315.74 11956.50 405.04 o 7 8 5 4950.40 4661.02 172.69 o -13 9 5 1335.41 1408.58 48.35 o -10 9 5 3322.20 3446.67 61.14 o -7 9 5 4305.54 4164.32 106.61 o -4 9 5 4450.02 4511.87 75.80 o -1 9 5 45541.52 47040.96 1586.57 o 2 9 5 11424.02 11740.76 294.01 o 5 9 5 1797.96 1814.63 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