#------------------------------------------------------------------------------ #$Date: 2018-11-17 05:34:44 +0200 (Sat, 17 Nov 2018) $ #$Revision: 212032 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/83/2108315.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_2108315 _cell_angle_alpha 90.000 _cell_angle_beta 94.775 _cell_angle_gamma 90.000 _cell_length_a 16.9434 _cell_length_b 5.2417 _cell_length_c 29.1410 _exptl_crystal_F_000 1360.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file aw5013PB44sup16.hkl _cod_data_source_block PB44 _shelx_title ' PB44 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 362.76 _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 5591.33 6745.04 294.87 o 3 0 0 16.26 17.78 11.85 o 4 0 0 86.46 91.87 22.23 o 5 0 0 600.61 412.97 29.28 o 6 0 0 2418.39 3011.26 106.35 o 7 0 0 74.39 40.75 19.91 o 8 0 0 33169.67 36444.20 911.38 o 9 0 0 151.58 144.68 25.88 o 10 0 0 35185.59 37596.19 819.23 o 11 0 0 101.84 118.38 23.12 o 12 0 0 14222.84 15448.88 350.59 o 13 0 0 487.05 417.78 36.04 o 14 0 0 7548.98 8407.74 205.11 o 15 0 0 1379.11 1251.05 63.19 o 16 0 0 4057.74 4266.38 129.82 o 17 0 0 1589.09 1518.67 91.23 o 18 0 0 5976.61 5947.96 196.99 o 19 0 0 901.26 778.94 109.87 o 20 0 0 1076.74 1373.61 176.33 o 1 1 0 1074.64 1255.88 25.34 o 2 1 0 18475.64 20492.74 313.47 o 3 1 0 30.49 119.78 11.27 o 4 1 0 16913.46 17486.22 342.06 o 5 1 0 2415.15 2614.71 194.39 o 6 1 0 25463.68 26619.45 474.15 o 7 1 0 14915.35 16419.66 297.30 o 8 1 0 18514.13 20215.84 336.96 o 9 1 0 17.99 51.52 12.81 o 10 1 0 2305.05 2795.20 55.31 o 11 1 0 91.69 180.87 16.82 o 12 1 0 2776.68 2953.36 61.47 o 13 1 0 20.96 35.89 17.95 o 14 1 0 8670.06 8830.78 153.08 o 15 1 0 805.14 802.36 40.26 o 16 1 0 8441.17 8401.67 199.89 o 17 1 0 484.05 639.68 46.36 o 18 1 0 3646.21 3832.53 151.09 o 19 1 0 1765.31 1438.80 173.37 o 0 2 0 3831.98 2951.96 66.36 o 1 2 0 31019.09 33241.36 456.30 o 2 2 0 2679.71 2261.26 38.41 o 3 2 0 482.78 503.19 23.07 o 4 2 0 1607.37 1883.16 34.89 o 5 2 0 833.12 1148.13 29.29 o 6 2 0 1153.28 1301.03 27.83 o 7 2 0 472.11 449.36 18.42 o 8 2 0 1309.97 1177.02 51.32 o 9 2 0 17903.38 17579.38 277.40 o 10 2 0 2867.27 2647.92 59.70 o 11 2 0 8022.39 7692.40 140.91 o 12 2 0 418.06 402.17 35.37 o 13 2 0 8511.93 8438.54 188.21 o 14 2 0 2446.82 2242.12 103.30 o 15 2 0 2474.88 2631.91 102.77 o 16 2 0 490.12 709.88 65.12 o 17 2 0 224.97 241.54 63.91 o 18 2 0 54.11 33.58 60.65 o 19 2 0 2665.17 2240.23 129.58 o 1 3 0 4064.27 4492.76 65.31 o 2 3 0 771.71 700.04 22.35 o 3 3 0 21325.26 23493.75 313.00 o 4 3 0 420.18 374.05 16.44 o 5 3 0 24744.06 25784.42 328.26 o 6 3 0 16.92 118.49 17.08 o 7 3 0 12472.01 12444.78 203.76 o 8 3 0 183.16 335.70 23.94 o 9 3 0 1153.99 1277.66 54.84 o 10 3 0 532.13 609.56 50.47 o 11 3 0 1222.70 1238.05 63.64 o 12 3 0 320.65 348.61 51.23 o 13 3 0 2583.52 2590.16 104.36 o 14 3 0 33.40 57.58 44.86 o 15 3 0 12860.17 12079.00 351.01 o 16 3 0 63.85 126.77 62.86 o 17 3 0 1111.68 1270.50 103.71 o 0 4 0 4203.84 4949.74 152.76 o 1 4 0 11724.90 11772.23 226.58 o 2 4 0 1569.73 1833.33 51.76 o 3 4 0 1179.86 1222.16 62.00 o 4 4 0 5440.68 7113.94 146.99 o 5 4 0 2369.65 2403.22 64.37 o 6 4 0 326.08 370.75 34.85 o 7 4 0 1411.38 1623.82 63.81 o 8 4 0 1082.02 1434.97 59.95 o 9 4 0 4513.00 4229.44 117.41 o 10 4 0 1344.72 1324.32 82.20 o 11 4 0 1489.56 1621.14 110.38 o 12 4 0 1092.79 927.72 82.10 o 13 4 0 1920.35 1732.63 109.16 o 14 4 0 731.39 666.85 81.41 o 15 4 0 633.62 622.59 84.90 o 1 5 0 0.29 313.70 50.82 o 2 5 0 1002.53 1268.09 86.86 o 3 5 0 129.00 680.68 67.70 o 4 5 0 4349.48 4267.19 118.82 o 5 5 0 67.22 20.16 36.96 o 6 5 0 5348.77 5394.94 141.95 o 7 5 0 137.75 -7.82 44.40 o 8 5 0 1970.09 2111.31 114.85 o 9 5 0 320.13 408.16 83.51 o 10 5 0 91.33 212.95 66.11 o 11 5 0 4.06 37.42 62.20 o 0 6 0 7150.84 6842.84 401.56 o 1 6 0 67.92 89.96 73.25 o 2 6 0 2478.04 2537.35 168.68 o 3 6 0 1.84 86.10 70.18 o 4 6 0 369.11 398.97 74.95 o 5 6 0 2.59 -11.50 80.35 o -19 1 1 1488.85 1807.20 192.57 o -18 1 1 2032.68 2133.65 103.35 o -17 1 1 2151.07 2484.17 102.05 o -16 1 1 1176.69 1192.38 51.21 o -15 1 1 1783.65 2092.62 62.00 o -14 1 1 1597.16 1627.68 48.06 o -13 1 1 28.18 106.78 20.24 o -12 1 1 3.39 87.62 17.99 o -11 1 1 1635.67 1531.59 37.40 o -10 1 1 1158.96 867.07 26.56 o -9 1 1 1809.59 1707.77 38.32 o -8 1 1 12411.99 9118.05 147.41 o -7 1 1 32360.20 31351.16 558.04 o -6 1 1 1558.17 1172.62 32.30 o -5 1 1 7560.95 6466.41 172.20 o -4 1 1 523.38 393.18 23.83 o -3 1 1 3695.32 3241.09 61.72 o -2 1 1 13665.96 9797.40 151.91 o -1 1 1 2076.91 1929.23 29.63 o 0 1 1 154.11 117.57 8.21 o 1 1 1 22134.28 19856.29 286.47 o 2 1 1 13649.70 9410.65 152.95 o 3 1 1 3880.00 3396.71 60.15 o 4 1 1 12815.05 8990.92 180.24 o 5 1 1 2527.29 2449.88 74.99 o 6 1 1 1427.54 1110.72 31.06 o 7 1 1 3388.33 3415.67 71.53 o 8 1 1 3789.28 3094.32 67.45 o 9 1 1 7255.27 7288.28 121.13 o 10 1 1 6858.63 5769.00 99.64 o 11 1 1 4029.48 3748.97 82.79 o 12 1 1 2207.47 1979.38 48.29 o 13 1 1 2636.23 2546.68 58.59 o 14 1 1 1665.25 1654.71 55.68 o 15 1 1 2092.63 2100.04 58.58 o 16 1 1 465.40 440.18 34.38 o 17 1 1 742.07 985.94 54.05 o 18 1 1 3.98 71.13 99.28 o 19 1 1 467.85 506.77 134.84 o -19 2 1 295.01 442.49 76.93 o -18 2 1 50.74 134.80 63.96 o -17 2 1 269.82 324.80 77.25 o -16 2 1 901.72 1002.61 72.19 o -15 2 1 2159.32 2484.71 164.41 o -14 2 1 2403.51 2342.56 84.79 o -13 2 1 4013.31 4187.93 107.77 o -12 2 1 3248.55 2803.85 71.17 o -11 2 1 3218.54 2914.43 71.50 o -10 2 1 1750.29 1780.92 46.54 o -9 2 1 968.98 1016.02 32.74 o -8 2 1 76.20 93.33 13.09 o -7 2 1 4044.05 3660.49 62.71 o -6 2 1 2478.08 2253.22 42.69 o -5 2 1 4161.21 3570.76 84.33 o -4 2 1 3918.07 3393.26 51.00 o -3 2 1 1438.88 1213.97 23.89 o -2 2 1 12564.34 10975.91 141.91 o -1 2 1 11193.02 9383.77 134.04 o 0 2 1 200.87 244.22 12.60 o 1 2 1 23.25 2.37 23.19 o 2 2 1 3284.59 3088.30 52.26 o 3 2 1 1597.90 1442.40 27.77 o 4 2 1 948.44 971.19 21.78 o 5 2 1 2236.21 2104.62 40.45 o 6 2 1 407.89 306.71 15.54 o 7 2 1 6336.97 5553.71 89.29 o 8 2 1 296.90 283.78 15.91 o 9 2 1 3083.90 2813.22 55.73 o 10 2 1 1175.39 1287.43 39.81 o 11 2 1 28.47 80.59 22.19 o 12 2 1 1869.49 1806.44 64.44 o 13 2 1 89.08 174.70 39.17 o 14 2 1 161.42 101.56 40.00 o 15 2 1 354.11 527.00 56.02 o 16 2 1 151.70 248.25 52.78 o 17 2 1 1573.63 2060.75 199.33 o 18 2 1 3535.54 3267.83 151.38 o -17 3 1 20.59 105.72 66.69 o -16 3 1 2213.38 2283.44 132.36 o -15 3 1 26.42 320.70 67.21 o -14 3 1 411.05 552.48 59.74 o -13 3 1 19.02 95.68 42.72 o -12 3 1 194.72 255.56 38.86 o -11 3 1 14.01 90.56 32.32 o -10 3 1 25.65 80.16 27.17 o -9 3 1 0.26 147.57 26.87 o -8 3 1 2006.43 1823.21 58.47 o -7 3 1 426.69 459.49 25.35 o -6 3 1 1841.14 2126.57 46.27 o -5 3 1 1.85 43.31 12.15 o -4 3 1 96.65 84.19 11.47 o -3 3 1 653.90 636.33 23.49 o -2 3 1 153.09 204.62 13.48 o -1 3 1 558.38 388.31 17.55 o 0 3 1 183.77 150.44 12.33 o 1 3 1 354.13 426.36 16.84 o 2 3 1 2603.77 2178.89 38.97 o 3 3 1 1501.09 1343.03 31.01 o 4 3 1 81.57 230.70 15.03 o 5 3 1 175.67 330.94 15.69 o 6 3 1 59.38 84.04 16.83 o 7 3 1 220.40 279.11 22.50 o 8 3 1 122.95 176.22 21.29 o 9 3 1 14.68 64.47 25.58 o 10 3 1 97.85 111.05 31.17 o 11 3 1 13.88 153.82 38.76 o 12 3 1 616.04 604.42 56.61 o 13 3 1 1.91 247.21 48.98 o 14 3 1 176.35 217.87 51.54 o 15 3 1 4.24 216.77 60.44 o 16 3 1 161.08 1.39 58.34 o 17 3 1 7.11 22.35 64.71 o -15 4 1 192.31 240.58 97.57 o -14 4 1 2879.44 2971.23 148.29 o -13 4 1 2008.39 1872.10 113.33 o -12 4 1 979.86 1201.72 99.54 o -11 4 1 570.91 524.47 58.67 o -10 4 1 995.98 1123.10 63.13 o -9 4 1 113.56 129.81 36.84 o -8 4 1 211.18 300.67 39.43 o -7 4 1 92.64 69.79 28.78 o -6 4 1 1350.55 1317.20 55.40 o -5 4 1 1165.76 1072.38 47.31 o -4 4 1 6442.02 6034.02 118.87 o -3 4 1 1350.33 1528.15 54.66 o -2 4 1 9612.46 8941.29 164.17 o -1 4 1 3164.03 2989.08 76.42 o 0 4 1 3415.30 3200.96 78.07 o 1 4 1 2044.60 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9014.91 204.42 o -5 1 2 659.04 635.09 30.29 o -4 1 2 8897.67 10366.09 265.73 o -3 1 2 9459.95 9678.36 327.36 o -1 1 2 3355.13 3663.83 55.89 o 0 1 2 12409.92 14223.68 195.63 o 1 1 2 7236.75 6795.37 106.73 o 2 1 2 2202.95 2620.19 44.70 o 3 1 2 579.69 507.64 16.82 o 4 1 2 555.95 716.70 56.26 o 5 1 2 163.96 185.19 17.11 o 6 1 2 1741.70 1515.71 37.80 o 7 1 2 1273.84 1690.84 53.72 o 8 1 2 27112.92 29387.22 525.07 o 9 1 2 1730.30 1792.17 59.07 o 10 1 2 4504.92 4927.82 86.91 o 11 1 2 1657.65 1629.61 44.13 o 12 1 2 5426.81 6014.76 114.60 o 13 1 2 2714.89 2687.27 66.12 o 14 1 2 1540.15 1911.90 58.61 o 15 1 2 1318.96 1282.88 51.01 o 16 1 2 1063.66 1198.11 52.58 o 17 1 2 84.47 160.31 32.59 o 18 1 2 36.67 98.35 55.31 o 19 1 2 408.26 423.79 130.40 o -19 2 2 1357.62 1410.99 141.51 o -18 2 2 735.96 717.41 88.77 o -17 2 2 5950.44 5232.33 185.31 o -16 2 2 559.68 501.60 56.63 o -15 2 2 6358.77 5777.05 165.49 o -14 2 2 13.19 36.85 32.01 o -13 2 2 4288.10 3724.65 89.33 o -12 2 2 127.77 192.58 26.84 o -11 2 2 468.24 614.12 34.44 o -10 2 2 2295.37 2102.15 47.79 o -9 2 2 5895.59 6403.17 109.06 o -8 2 2 5806.68 5008.46 82.21 o -7 2 2 22071.32 22842.44 356.33 o -6 2 2 1283.11 1254.44 29.44 o -5 2 2 22690.67 22367.42 310.93 o -4 2 2 75.98 164.83 11.42 o -3 2 2 4176.94 3555.17 48.89 o -2 2 2 17.19 157.61 9.27 o -1 2 2 518.54 664.01 17.77 o 0 2 2 2912.54 2376.86 41.76 o 1 2 2 25965.45 27801.38 364.72 o 2 2 2 4313.95 4797.12 75.84 o 3 2 2 25608.49 26393.54 363.83 o 4 2 2 703.37 772.32 18.42 o 5 2 2 19580.01 19589.79 305.98 o 6 2 2 906.93 873.03 25.15 o 7 2 2 10116.14 9427.02 137.09 o 8 2 2 736.86 1033.08 27.96 o 9 2 2 60.45 182.99 15.78 o 10 2 2 6.55 20.36 16.52 o 11 2 2 965.65 979.72 38.14 o 12 2 2 32.99 192.72 30.55 o 13 2 2 4339.69 3997.52 122.00 o 14 2 2 20.78 51.15 38.45 o 15 2 2 2776.17 2666.87 103.76 o 16 2 2 24.81 84.24 49.36 o 17 2 2 5616.62 5215.33 204.19 o 18 2 2 1135.54 1158.75 116.30 o -17 3 2 1156.06 1033.76 94.48 o -16 3 2 1180.33 1342.92 126.88 o -15 3 2 2179.45 2299.35 171.22 o 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