#------------------------------------------------------------------------------ #$Date: 2016-12-09 04:09:15 +0200 (Fri, 09 Dec 2016) $ #$Revision: 189010 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/06/2020694.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_2020694 _cell_angle_alpha 90.000 _cell_angle_beta 117.910 _cell_angle_gamma 90.000 _cell_length_a 14.9440 _cell_length_b 16.5870 _cell_length_c 14.6580 _exptl_crystal_F_000 1712.00 _reflns_d_resolution_high 0.7881 _cod_data_source_file fn32255sup14.hkl _cod_data_source_block 5 _shelx_title ' l5185a_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 520.56 _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 1 0 0 2221.74 2468.73 82.87 o 2 0 0 47248.65 46872.60 1095.41 o 3 0 0 15761.77 16770.06 460.44 o 4 0 0 270983.12 256014.92 10785.95 o 5 0 0 32075.72 31853.17 2424.90 o 6 0 0 7176.41 7421.39 681.60 o 7 0 0 9265.37 8775.25 1031.46 o 8 0 0 2039.51 2416.51 192.12 o 9 0 0 11498.26 11593.05 512.13 o 10 0 0 5478.37 5543.40 127.66 o 11 0 0 3748.15 4202.15 148.25 o 12 0 0 1624.95 2023.21 136.43 o 13 0 0 1461.77 1711.19 118.57 o 14 0 0 14.15 18.12 12.26 o 15 0 0 5.76 6.54 4.51 o 16 0 0 201.82 140.50 12.71 o 1 1 0 289.28 256.07 22.65 o 2 1 0 4947.05 4775.75 87.23 o 3 1 0 1425.28 1476.06 45.91 o 4 1 0 21531.98 24348.81 605.27 o 5 1 0 1445.00 1301.39 66.32 o 6 1 0 2180.05 2346.03 110.96 o 7 1 0 156.89 172.00 24.65 o 8 1 0 2448.49 2834.70 149.20 o 9 1 0 2343.80 2443.14 148.19 o 10 1 0 4852.46 4819.47 94.03 o 11 1 0 111.16 130.82 13.49 o 12 1 0 15.68 14.94 7.66 o 13 1 0 189.96 222.53 35.98 o 14 1 0 438.36 472.56 38.05 o 15 1 0 1.58 0.09 2.86 o 16 1 0 0.69 -1.95 1.97 o 0 2 0 44176.00 37805.04 861.46 o 1 2 0 6498.59 5481.11 108.35 o 2 2 0 2044.70 1866.80 93.53 o 3 2 0 110355.88 103010.76 4021.12 o 4 2 0 5668.27 6394.92 172.93 o 5 2 0 10826.68 11382.26 271.41 o 6 2 0 780.43 862.62 83.13 o 7 2 0 22290.98 24054.78 535.38 o 8 2 0 3.26 20.55 12.73 o 9 2 0 1167.23 1128.45 139.89 o 10 2 0 2898.69 2739.29 60.80 o 11 2 0 865.89 906.89 33.69 o 12 2 0 1865.35 2109.03 108.77 o 13 2 0 829.72 1020.12 52.35 o 14 2 0 1910.33 2190.69 68.37 o 15 2 0 214.37 307.49 20.25 o 16 2 0 599.76 416.28 20.90 o 1 3 0 67.78 73.75 8.54 o 2 3 0 58.52 72.59 8.93 o 3 3 0 28693.90 30376.73 788.98 o 4 3 0 301.72 425.80 55.96 o 5 3 0 1478.33 1705.86 128.17 o 6 3 0 1143.68 1279.00 121.50 o 7 3 0 27350.55 30350.08 913.42 o 8 3 0 158.99 190.17 35.15 o 9 3 0 304.10 278.45 69.28 o 10 3 0 11.63 11.38 9.16 o 11 3 0 6984.82 6797.13 130.03 o 12 3 0 95.07 82.38 14.40 o 13 3 0 329.11 349.63 24.00 o 14 3 0 5.41 9.74 3.55 o 15 3 0 177.68 181.29 15.03 o 16 3 0 121.85 83.11 8.91 o 0 4 0 4111.56 4036.57 141.22 o 1 4 0 29463.36 24913.28 648.03 o 2 4 0 2225.95 1667.49 101.25 o 3 4 0 3779.28 4257.20 194.51 o 4 4 0 5.75 13.32 7.15 o 5 4 0 208.00 155.88 38.10 o 6 4 0 1054.79 1170.28 118.57 o 7 4 0 1833.06 2032.54 174.26 o 8 4 0 72.40 55.96 32.77 o 9 4 0 766.80 761.00 118.57 o 10 4 0 1864.48 1635.67 71.36 o 11 4 0 1806.67 1751.03 55.87 o 12 4 0 51.88 69.60 10.52 o 13 4 0 463.58 543.26 29.58 o 14 4 0 1250.68 1249.49 56.48 o 15 4 0 313.79 246.02 36.84 o 16 4 0 134.22 98.06 12.79 o 1 5 0 116.33 153.39 48.90 o 2 5 0 1726.86 1415.72 83.27 o 3 5 0 662.85 682.13 74.61 o 4 5 0 4.88 16.79 9.06 o 5 5 0 3519.32 3573.20 211.83 o 6 5 0 1265.75 1249.15 126.83 o 7 5 0 5513.45 6011.29 326.94 o 8 5 0 1146.77 1128.98 142.29 o 9 5 0 550.21 610.72 111.11 o 10 5 0 4461.91 4063.78 213.26 o 11 5 0 28.14 44.30 7.83 o 12 5 0 709.35 725.51 35.25 o 13 5 0 69.04 121.54 13.40 o 14 5 0 216.67 255.38 21.04 o 15 5 0 44.82 52.98 7.56 o 16 5 0 62.21 27.45 6.13 o 0 6 0 7.34 57.82 18.12 o 1 6 0 152.72 150.33 27.58 o 2 6 0 7440.38 6627.22 953.65 o 3 6 0 3034.92 2547.34 164.67 o 4 6 0 2299.32 2244.64 163.34 o 5 6 0 4518.16 5024.60 273.12 o 6 6 0 192.41 227.82 55.96 o 7 6 0 843.14 848.93 118.84 o 8 6 0 319.68 257.93 69.01 o 9 6 0 36.69 35.18 8.26 o 10 6 0 992.87 954.37 51.78 o 11 6 0 1.08 -2.10 2.47 o 12 6 0 36.25 55.53 8.13 o 13 6 0 172.98 194.70 19.69 o 14 6 0 328.80 360.02 23.64 o 15 6 0 57.33 53.56 11.19 o 1 7 0 1501.18 1506.29 82.63 o 2 7 0 199.66 211.40 22.65 o 3 7 0 1182.25 1419.15 130.56 o 4 7 0 1303.39 1187.87 126.03 o 5 7 0 4160.48 4477.02 270.99 o 6 7 0 397.63 350.39 74.87 o 7 7 0 2310.55 2646.19 224.36 o 8 7 0 712.53 681.87 117.51 o 9 7 0 2043.79 1932.46 107.32 o 10 7 0 71.31 52.27 9.31 o 11 7 0 83.13 61.35 9.53 o 12 7 0 821.85 811.79 66.17 o 13 7 0 313.98 329.62 25.06 o 14 7 0 336.43 307.49 34.64 o 15 7 0 26.10 28.51 8.26 o 0 8 0 7874.91 5729.64 228.09 o 1 8 0 14169.55 12981.07 779.92 o 2 8 0 3188.19 2598.83 127.27 o 3 8 0 10702.49 11203.12 329.07 o 4 8 0 603.33 728.50 103.65 o 5 8 0 2832.71 2912.12 227.29 o 6 8 0 696.56 760.47 117.77 o 7 8 0 1170.41 1155.09 151.35 o 8 8 0 7.38 3.01 4.00 o 9 8 0 1250.94 1262.28 53.64 o 10 8 0 319.20 323.53 28.24 o 11 8 0 12.76 18.96 5.86 o 12 8 0 3.07 1.70 3.85 o 13 8 0 451.85 411.29 76.74 o 14 8 0 290.66 294.44 31.97 o 15 8 0 1.08 -0.53 1.33 o 1 9 0 1734.51 1581.21 175.73 o 2 9 0 120.98 118.33 28.04 o 3 9 0 21.67 14.44 5.86 o 4 9 0 468.75 469.84 66.54 o 5 9 0 1611.10 1833.01 141.14 o 6 9 0 1037.31 1107.59 114.44 o 7 9 0 2877.87 2729.63 87.95 o 8 9 0 561.34 506.77 29.60 o 9 9 0 166.25 216.41 17.19 o 10 9 0 1338.13 1467.85 83.14 o 11 9 0 594.52 649.22 37.25 o 12 9 0 193.32 188.80 21.06 o 13 9 0 27.32 8.60 3.73 o 14 9 0 432.03 397.81 89.13 o 15 9 0 142.89 100.99 11.72 o 0 10 0 14412.03 14557.66 574.48 o 1 10 0 2317.91 1927.32 403.55 o 2 10 0 2466.74 2391.69 290.31 o 3 10 0 4535.19 4398.94 671.87 o 4 10 0 1266.35 1168.05 138.69 o 5 10 0 15096.82 15235.90 871.85 o 6 10 0 583.97 541.49 62.16 o 7 10 0 3120.67 2725.58 162.07 o 8 10 0 3.39 6.99 5.08 o 9 10 0 1519.33 1373.22 192.38 o 10 10 0 1036.97 1157.76 85.00 o 11 10 0 405.44 402.88 44.50 o 12 10 0 408.79 446.93 42.23 o 13 10 0 5.62 3.67 2.21 o 14 10 0 118.04 100.99 15.72 o 1 11 0 8.25 20.26 9.64 o 2 11 0 79.89 63.09 22.37 o 3 11 0 233.24 214.68 77.14 o 4 11 0 2545.22 2693.42 297.37 o 5 11 0 30.22 20.11 12.97 o 6 11 0 3287.37 3145.72 167.57 o 7 11 0 384.30 351.44 29.83 o 8 11 0 317.82 362.96 32.61 o 9 11 0 94.24 96.51 17.45 o 10 11 0 1320.32 1234.65 177.59 o 11 11 0 4.95 10.81 6.85 o 12 11 0 124.85 143.15 16.52 o 13 11 0 25.68 19.07 4.68 o 14 11 0 605.36 519.33 31.44 o 0 12 0 36905.20 42144.57 1321.36 o 1 12 0 10.65 26.01 16.82 o 2 12 0 9325.55 9717.61 359.37 o 3 12 0 11151.66 9920.34 1443.00 o 4 12 0 3794.56 3310.29 218.63 o 5 12 0 3258.32 2799.36 143.69 o 6 12 0 715.57 611.96 40.16 o 7 12 0 6461.82 6330.48 512.93 o 8 12 0 615.18 583.59 47.70 o 9 12 0 1436.00 1498.31 193.85 o 10 12 0 1402.57 1324.82 219.69 o 11 12 0 192.68 202.31 21.12 o 12 12 0 1140.20 1224.51 92.59 o 13 12 0 124.40 108.45 15.99 o 1 13 0 219.35 198.92 22.65 o 2 13 0 183.26 168.99 21.01 o 3 13 0 1689.76 1704.64 89.72 o 4 13 0 1.16 9.30 25.18 o 5 13 0 222.99 222.71 25.88 o 6 13 0 0.41 3.41 3.19 o 7 13 0 3545.40 3920.61 196.91 o 8 13 0 225.92 288.38 28.37 o 9 13 0 40.78 40.21 10.05 o 10 13 0 174.00 180.25 21.07 o 11 13 0 1204.91 1325.28 52.08 o 12 13 0 648.00 615.91 31.44 o 13 13 0 83.46 40.24 7.73 o 0 14 0 2599.20 2641.90 130.73 o 1 14 0 678.07 718.26 46.15 o 2 14 0 2179.24 2028.13 112.30 o 3 14 0 6180.34 5991.22 184.06 o 4 14 0 979.66 1063.69 62.30 o 5 14 0 1127.40 1137.22 63.14 o 6 14 0 110.51 139.25 20.48 o 7 14 0 1398.48 1586.11 71.46 o 8 14 0 230.05 192.70 22.38 o 9 14 0 233.12 254.77 24.25 o 10 14 0 107.29 105.33 14.22 o 11 14 0 15.23 9.56 3.86 o 12 14 0 587.59 435.93 19.91 o 1 15 0 281.90 287.03 31.82 o 2 15 0 1002.50 969.97 60.07 o 3 15 0 232.50 256.32 23.48 o 4 15 0 597.05 636.90 46.73 o 5 15 0 4.89 8.36 4.52 o 6 15 0 1536.12 1890.12 79.18 o 7 15 0 587.03 726.42 44.54 o 8 15 0 0.14 -2.47 4.42 o 9 15 0 31.95 38.06 6.48 o 10 15 0 91.10 84.58 11.23 o 11 15 0 4.79 2.33 1.85 o 0 16 0 1237.35 1245.42 95.92 o 1 16 0 61.55 88.10 25.85 o 2 16 0 5941.89 5707.47 161.90 o 3 16 0 10.29 8.84 4.86 o 4 16 0 254.45 266.96 28.80 o 5 16 0 308.61 348.44 30.99 o 6 16 0 85.65 112.00 16.67 o 7 16 0 479.87 543.92 50.48 o 8 16 0 899.71 925.09 47.43 o 9 16 0 359.48 337.12 37.04 o 10 16 0 651.06 633.37 38.37 o 1 17 0 282.07 278.87 28.62 o 2 17 0 60.17 70.75 10.77 o 3 17 0 33.37 34.09 8.96 o 4 17 0 7.58 4.10 3.07 o 5 17 0 215.01 248.53 24.28 o 6 17 0 147.20 183.16 19.03 o 7 17 0 2394.97 2727.43 75.82 o 8 17 0 15.58 19.49 5.61 o 9 17 0 368.76 339.20 26.91 o 0 18 0 47.05 38.10 12.52 o 1 18 0 111.92 97.21 14.64 o 2 18 0 1237.61 1265.69 153.21 o 3 18 0 2542.24 2206.06 848.93 o 4 18 0 9.55 9.46 5.46 o 5 18 0 1929.61 2203.53 170.00 o 6 18 0 386.43 420.79 20.33 o 7 18 0 1844.95 1761.45 60.62 o 8 18 0 1.19 7.99 4.26 o 1 19 0 2.54 4.13 3.59 o 2 19 0 0.31 6.39 6.93 o 3 19 0 2.15 12.79 7.46 o 4 19 0 139.09 49.49 79.80 o 5 19 0 508.77 502.64 52.49 o 6 19 0 4.16 8.56 2.90 o 0 20 0 3194.15 2215.86 83.93 o 1 20 0 119.75 116.18 16.52 o 2 20 0 589.51 527.85 36.77 o 3 20 0 23.26 22.12 7.46 o 4 20 0 1010.56 835.96 111.65 o 5 20 0 104.02 93.53 11.99 o -17 1 1 11.40 11.53 3.86 o -16 1 1 10.88 4.96 2.04 o -15 1 1 34.59 52.46 8.69 o -14 1 1 964.90 1341.41 68.18 o -13 1 1 1759.78 2171.09 79.04 o -12 1 1 16.73 24.57 6.27 o -11 1 1 19.07 15.62 6.79 o -10 1 1 1.26 -9.06 12.79 o -9 1 1 9548.73 9681.90 307.02 o -8 1 1 10015.85 10439.21 639.13 o -7 1 1 2531.48 2474.91 108.26 o -6 1 1 22825.04 25212.55 453.79 o -5 1 1 338.53 576.23 34.63 o -4 1 1 51545.57 55382.58 745.59 o -3 1 1 11819.55 13021.24 203.49 o -2 1 1 44989.73 42126.05 944.59 o -1 1 1 14547.64 12806.75 777.52 o 0 1 1 18252.13 15554.99 206.88 o 1 1 1 29439.98 26929.34 465.35 o 2 1 1 3666.14 4363.77 121.06 o 3 1 1 44586.01 47879.17 765.05 o 4 1 1 3.96 43.81 14.28 o 5 1 1 5872.92 7264.50 205.90 o 6 1 1 3082.14 3239.68 143.34 o 7 1 1 3156.07 3653.97 169.26 o 8 1 1 707.68 833.09 84.01 o 9 1 1 1190.26 1296.85 160.67 o 10 1 1 224.55 179.94 16.10 o 11 1 1 431.89 456.97 35.08 o 12 1 1 282.07 277.86 26.31 o 13 1 1 971.56 1264.93 96.96 o 14 1 1 1.73 9.96 4.21 o 15 1 1 91.60 56.86 6.41 o -17 2 1 3.08 -0.02 1.24 o -16 2 1 280.74 255.80 16.01 o -15 2 1 114.19 148.52 15.02 o -14 2 1 560.24 573.87 53.56 o -13 2 1 220.99 199.85 18.65 o -12 2 1 750.18 777.63 31.81 o -11 2 1 959.88 1058.07 46.53 o -10 2 1 365.76 400.49 85.27 o -9 2 1 763.18 707.93 110.31 o -8 2 1 176.83 160.55 30.39 o -7 2 1 8400.05 8014.62 219.22 o -6 2 1 240.92 147.86 22.98 o -5 2 1 730.08 636.85 35.97 o -4 2 1 860.19 740.59 41.61 o -3 2 1 26.01 54.11 9.40 o -2 2 1 21719.71 17330.90 587.94 o 0 2 1 8512.01 6916.86 512.80 o 1 2 1 2910.01 3282.35 158.68 o 2 2 1 19949.78 19391.20 524.66 o 3 2 1 24527.12 25072.39 482.92 o 4 2 1 5293.25 6370.28 190.48 o 5 2 1 671.38 685.71 59.71 o 6 2 1 7838.34 8744.48 266.64 o 7 2 1 1282.53 1538.79 149.75 o 8 2 1 41.15 26.65 17.32 o 9 2 1 88.37 79.94 39.97 o 10 2 1 212.85 209.95 17.21 o 11 2 1 1664.23 1787.46 71.70 o 12 2 1 513.06 525.37 36.42 o 13 2 1 1.39 11.66 4.45 o 14 2 1 160.82 167.08 14.26 o 15 2 1 572.44 549.02 27.15 o -17 3 1 88.83 35.44 7.19 o -16 3 1 14.89 -1.46 9.19 o -15 3 1 56.83 83.07 10.63 o -14 3 1 26.42 26.22 5.16 o -13 3 1 110.37 101.20 13.21 o -12 3 1 146.76 131.41 12.74 o -11 3 1 526.27 552.53 28.35 o -10 3 1 782.62 793.97 52.48 o -9 3 1 14.39 30.54 14.66 o -8 3 1 146.22 185.96 37.04 o -7 3 1 3511.09 3733.34 223.82 o -6 3 1 3651.85 4483.15 227.29 o -5 3 1 2473.75 2469.26 147.35 o -4 3 1 246.79 244.34 40.24 o -3 3 1 14886.85 13849.41 399.95 o -2 3 1 1010.63 1012.63 42.61 o -1 3 1 252.80 228.62 24.78 o 0 3 1 1130.48 849.12 30.70 o 1 3 1 2413.73 2168.97 107.65 o 2 3 1 3115.55 2789.74 159.08 o 3 3 1 17937.36 18776.22 546.51 o 4 3 1 1421.31 1191.33 103.92 o 5 3 1 19659.80 21266.80 664.28 o 6 3 1 9216.76 10402.78 424.73 o 7 3 1 1061.95 1331.22 141.22 o 8 3 1 7049.65 6730.73 368.24 o 9 3 1 1.81 4.53 11.46 o 10 3 1 1468.79 1426.25 47.98 o 11 3 1 1425.28 1530.70 66.19 o 12 3 1 2956.11 3414.45 140.76 o 13 3 1 1264.99 1606.46 51.92 o 14 3 1 144.92 138.47 12.27 o 15 3 1 552.29 497.44 26.64 o -16 4 1 415.39 324.55 30.91 o -15 4 1 92.33 42.94 6.10 o -14 4 1 121.72 115.74 12.34 o -13 4 1 10.81 0.55 2.90 o -12 4 1 20.51 21.75 5.15 o -11 4 1 2001.64 1892.56 92.01 o -10 4 1 454.58 480.65 36.08 o -9 4 1 4734.37 4098.32 380.24 o -8 4 1 6410.50 7174.64 358.39 o -7 4 1 6638.06 7347.58 342.13 o -6 4 1 2858.55 3249.99 194.25 o -5 4 1 11274.41 11475.27 404.48 o -4 4 1 18517.85 18435.69 545.71 o -3 4 1 1649.17 1519.21 65.53 o -2 4 1 2251.68 2081.51 69.71 o -1 4 1 3850.67 3414.12 128.70 o 0 4 1 19427.81 15003.52 282.52 o 1 4 1 55357.12 47706.94 3864.57 o 2 4 1 24.09 106.58 26.65 o 3 4 1 3340.18 3359.08 319.48 o 4 4 1 3387.69 3211.89 306.03 o 5 4 1 28.33 11.72 7.73 o 6 4 1 233.12 158.28 46.10 o 7 4 1 2773.21 3011.77 225.69 o 8 4 1 683.18 675.47 111.11 o 9 4 1 584.30 641.14 65.95 o 10 4 1 537.42 514.50 30.06 o 11 4 1 105.42 153.49 16.98 o 12 4 1 984.48 1050.37 43.59 o 13 4 1 202.04 207.31 17.39 o 14 4 1 11.60 14.15 4.18 o 15 4 1 8.46 2.35 2.65 o -15 5 1 0.93 2.49 2.85 o -14 5 1 305.15 319.46 29.38 o -13 5 1 68.37 90.97 10.09 o -12 5 1 58.85 76.63 10.19 o -11 5 1 82.38 79.10 9.59 o -10 5 1 1349.77 1357.97 59.31 o -9 5 1 465.33 480.69 91.93 o -8 5 1 1663.79 1829.77 174.80 o -7 5 1 744.79 776.46 103.12 o -6 5 1 5505.54 6122.40 296.03 o -5 5 1 4377.82 4856.99 244.87 o -4 5 1 7.23 61.55 23.45 o -3 5 1 848.94 841.80 48.26 o -2 5 1 2.79 23.59 7.70 o -1 5 1 11847.77 9805.65 291.77 o 0 5 1 16658.45 13348.10 516.80 o 1 5 1 1192.31 1084.78 60.87 o 2 5 1 6488.96 6793.61 272.32 o 3 5 1 2285.10 2424.50 156.68 o 4 5 1 78.15 40.50 21.85 o 5 5 1 1562.45 1630.19 143.89 o 6 5 1 4823.90 5090.94 291.24 o 7 5 1 371.31 444.72 87.13 o 8 5 1 9139.58 9282.33 466.03 o 9 5 1 1537.93 1431.08 67.85 o 10 5 1 4015.68 3889.07 183.86 o 11 5 1 2.69 14.27 5.80 o 12 5 1 718.40 836.92 37.99 o 13 5 1 93.47 108.43 12.02 o 14 5 1 180.86 161.52 12.17 o 15 5 1 105.91 81.00 12.79 o -16 6 1 80.69 67.41 12.79 o -15 6 1 481.02 380.03 26.38 o 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