#------------------------------------------------------------------------------ #$Date: 2018-11-17 05:34:44 +0200 (Sat, 17 Nov 2018) $ #$Revision: 212032 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/83/2108314.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_2108314 _cell_angle_alpha 90.000 _cell_angle_beta 94.432 _cell_angle_gamma 90.000 _cell_length_a 13.0176 _cell_length_b 10.4881 _cell_length_c 9.7309 _exptl_crystal_F_000 680.00 _reflns_d_resolution_high 0.8258 _cod_data_source_file aw5013PB43sup15.hkl _cod_data_source_block PB43 _shelx_title ' PB43 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 203.94 _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 5290.89 5618.72 200.32 o 3 0 0 662.28 634.38 21.93 o 4 0 0 13936.02 13922.09 372.00 o 5 0 0 6660.72 6393.11 155.71 o 6 0 0 95.55 88.94 20.42 o 7 0 0 214.74 212.04 13.65 o 8 0 0 562.71 523.97 22.50 o 9 0 0 274.86 356.69 24.95 o 10 0 0 0.15 -5.09 17.11 o 11 0 0 9.53 4.21 20.56 o 12 0 0 319.25 392.57 38.84 o 13 0 0 23.54 57.98 53.63 o 14 0 0 427.72 442.59 46.68 o 15 0 0 586.45 543.43 72.01 o 1 1 0 958.34 921.23 26.77 o 2 1 0 931.01 925.21 29.41 o 3 1 0 26491.61 26824.51 519.84 o 4 1 0 6348.78 6004.48 108.09 o 5 1 0 331.46 360.32 9.88 o 6 1 0 2109.05 2029.84 35.72 o 7 1 0 4943.38 5041.24 84.32 o 8 1 0 8488.90 8114.25 157.01 o 9 1 0 866.13 932.73 31.55 o 10 1 0 1165.87 1134.49 40.65 o 11 1 0 1501.26 1647.09 54.61 o 12 1 0 1418.52 1405.86 50.99 o 13 1 0 1160.99 1266.14 56.74 o 14 1 0 401.37 433.29 32.73 o 15 1 0 413.87 452.41 35.68 o 0 2 0 250.84 206.47 15.79 o 1 2 0 8591.02 8874.77 221.82 o 2 2 0 59.44 94.45 6.89 o 3 2 0 2187.64 2156.94 45.46 o 4 2 0 4279.75 4417.25 96.44 o 5 2 0 2506.79 2428.40 45.43 o 6 2 0 29.14 42.77 11.00 o 7 2 0 29.96 27.86 6.29 o 8 2 0 436.41 493.98 18.62 o 9 2 0 888.99 796.21 27.88 o 10 2 0 184.42 189.38 18.20 o 11 2 0 345.70 426.93 25.90 o 12 2 0 6.44 11.37 17.13 o 13 2 0 118.94 111.62 22.58 o 14 2 0 5.01 -4.90 21.31 o 15 2 0 486.28 555.22 46.31 o 1 3 0 1622.43 1734.70 41.54 o 2 3 0 227.58 260.58 12.82 o 3 3 0 251.48 300.57 15.67 o 4 3 0 233.25 232.19 9.95 o 5 3 0 3263.33 3142.77 60.94 o 6 3 0 947.35 1030.38 22.07 o 7 3 0 54.50 28.25 7.99 o 8 3 0 16.96 17.79 8.60 o 9 3 0 43.60 30.22 11.43 o 10 3 0 198.24 196.33 18.36 o 11 3 0 84.81 99.44 26.83 o 12 3 0 797.14 843.20 38.97 o 13 3 0 63.34 74.54 22.27 o 14 3 0 34.66 44.98 28.33 o 15 3 0 0.49 29.20 30.10 o 0 4 0 8720.73 8565.61 310.40 o 1 4 0 2255.14 2600.16 62.26 o 2 4 0 6945.27 6758.28 138.16 o 3 4 0 8710.72 9514.40 157.51 o 4 4 0 74.16 49.18 6.85 o 5 4 0 820.62 810.03 21.05 o 6 4 0 971.68 946.79 26.15 o 7 4 0 1271.45 1230.82 29.80 o 8 4 0 183.48 189.18 12.91 o 9 4 0 32.91 32.62 12.19 o 10 4 0 99.77 108.16 17.44 o 11 4 0 9.84 -7.61 16.26 o 12 4 0 365.32 368.35 28.40 o 13 4 0 37.47 42.07 25.38 o 14 4 0 12.54 19.44 27.79 o 1 5 0 1073.98 1232.48 30.38 o 2 5 0 4011.21 4276.13 79.66 o 3 5 0 1034.01 1070.06 22.36 o 4 5 0 3901.43 3745.16 65.71 o 5 5 0 686.90 654.78 18.07 o 6 5 0 4201.12 4217.07 99.82 o 7 5 0 811.53 731.84 23.67 o 8 5 0 4735.27 4875.22 113.72 o 9 5 0 4173.43 4153.65 102.03 o 10 5 0 2694.79 2984.87 115.42 o 11 5 0 342.25 373.39 33.20 o 12 5 0 2285.49 2411.66 110.03 o 13 5 0 1209.78 1401.99 66.44 o 14 5 0 750.23 864.64 75.16 o 0 6 0 8030.15 8121.83 222.47 o 1 6 0 6256.83 6441.70 126.62 o 2 6 0 8007.34 8181.83 148.75 o 3 6 0 1023.85 941.00 23.34 o 4 6 0 4471.58 4608.59 85.05 o 5 6 0 2477.72 2504.04 55.88 o 6 6 0 1125.83 1175.10 35.71 o 7 6 0 955.47 1071.58 37.56 o 8 6 0 537.95 579.54 25.08 o 9 6 0 335.91 338.33 22.91 o 10 6 0 44.21 42.29 27.85 o 11 6 0 115.30 92.19 25.87 o 12 6 0 245.30 232.08 32.01 o 13 6 0 121.79 121.85 31.37 o 1 7 0 0.65 3.86 7.43 o 2 7 0 78.76 80.97 9.42 o 3 7 0 869.79 830.77 26.60 o 4 7 0 647.78 680.44 50.45 o 5 7 0 530.97 587.67 30.14 o 6 7 0 815.98 851.60 38.09 o 7 7 0 1203.08 1252.14 52.44 o 8 7 0 1526.61 1418.58 73.06 o 9 7 0 486.33 634.56 73.09 o 10 7 0 552.65 572.55 48.61 o 11 7 0 534.52 663.72 54.49 o 12 7 0 683.47 655.32 57.79 o 13 7 0 603.05 577.85 57.88 o 0 8 0 1061.33 1243.47 66.64 o 1 8 0 727.94 655.04 27.34 o 2 8 0 7.99 22.43 13.52 o 3 8 0 43.26 70.35 17.39 o 4 8 0 260.53 259.10 28.44 o 5 8 0 191.64 148.45 26.97 o 6 8 0 133.77 96.68 25.52 o 7 8 0 115.06 132.77 44.11 o 8 8 0 2.37 1.78 24.61 o 9 8 0 219.59 295.00 43.46 o 10 8 0 155.27 157.68 51.90 o 11 8 0 23.34 49.87 31.01 o 12 8 0 79.55 105.22 36.33 o 1 9 0 98.09 102.15 23.99 o 2 9 0 30.32 25.51 17.87 o 3 9 0 41.02 95.05 22.96 o 4 9 0 179.98 165.82 36.98 o 5 9 0 5.84 19.89 33.30 o 8 9 0 167.98 134.50 51.90 o 9 9 0 365.58 400.47 65.30 o 10 9 0 340.77 307.06 64.87 o 11 9 0 193.14 336.47 65.74 o 0 10 0 2438.72 2422.29 149.64 o 1 10 0 2009.02 1865.59 141.20 o 2 10 0 1273.19 1326.95 69.82 o 3 10 0 495.94 430.24 40.37 o 4 10 0 750.75 627.95 72.22 o 5 10 0 740.31 787.54 80.44 o 6 10 0 484.91 520.70 71.36 o 7 10 0 704.24 713.15 81.74 o 8 10 0 45.32 144.88 54.06 o 9 10 0 66.41 24.22 45.41 o 1 11 0 104.71 66.82 27.52 o 2 11 0 619.92 607.50 48.31 o 3 11 0 249.03 207.59 51.03 o 4 11 0 1406.11 1457.01 115.47 o 5 11 0 1083.59 1050.91 100.77 o 6 11 0 216.27 348.14 67.90 o 7 11 0 936.65 933.28 99.47 o 0 12 0 1006.75 883.11 86.49 o 1 12 0 1305.49 1264.99 105.52 o 2 12 0 1805.14 1728.60 128.01 o 3 12 0 904.55 1002.48 94.71 o 4 12 0 697.92 589.90 77.85 o 5 12 0 136.48 132.77 55.36 o -15 1 1 117.16 169.85 35.00 o -14 1 1 2.39 5.25 21.04 o -13 1 1 3.34 1.01 18.78 o -12 1 1 164.64 147.97 21.28 o -11 1 1 29.22 41.04 16.36 o -10 1 1 35.28 38.84 14.21 o -9 1 1 211.54 241.67 21.93 o -8 1 1 784.52 837.84 23.16 o -7 1 1 5903.81 5860.43 103.30 o -6 1 1 329.82 330.49 11.56 o -5 1 1 2563.10 2353.85 44.51 o -4 1 1 1289.99 1375.39 27.11 o -3 1 1 10949.23 10494.44 225.35 o -2 1 1 2650.76 2710.04 76.44 o -1 1 1 514.79 547.73 16.64 o 0 1 1 687.07 673.85 17.52 o 1 1 1 656.69 823.85 26.48 o 2 1 1 20.17 50.82 4.83 o 3 1 1 41589.77 40505.55 683.83 o 4 1 1 5357.04 5199.31 90.43 o 5 1 1 488.16 520.26 14.27 o 6 1 1 529.35 525.69 19.97 o 7 1 1 62.64 65.85 7.26 o 8 1 1 668.73 753.91 21.53 o 9 1 1 819.89 866.62 28.94 o 10 1 1 338.63 316.62 21.66 o 11 1 1 150.61 139.77 26.80 o 12 1 1 487.31 489.96 29.41 o 13 1 1 155.49 111.26 21.73 o 14 1 1 301.04 321.26 29.42 o 15 1 1 138.13 143.81 27.19 o -15 2 1 240.86 300.12 38.84 o -14 2 1 804.90 832.58 52.40 o -13 2 1 2377.17 2517.09 96.71 o -12 2 1 1384.39 1499.39 54.57 o -11 2 1 3246.50 3379.18 97.85 o -10 2 1 3151.20 3163.19 96.94 o -9 2 1 4369.25 4445.72 111.08 o -8 2 1 975.35 941.00 25.89 o -7 2 1 2153.27 2138.29 43.05 o -6 2 1 1442.74 1443.56 30.23 o -5 2 1 1161.75 1184.83 26.36 o -4 2 1 2126.05 2181.78 44.65 o -3 2 1 2296.26 2357.12 48.78 o -2 2 1 1652.40 1855.10 53.41 o -1 2 1 4747.53 4934.61 119.99 o 0 2 1 217.76 303.91 8.66 o 1 2 1 7449.70 7823.96 165.04 o 2 2 1 65.67 78.17 5.22 o 3 2 1 4104.63 4236.67 82.69 o 4 2 1 2488.15 2278.92 41.38 o 5 2 1 1544.45 1451.10 28.10 o 6 2 1 19131.71 18977.27 315.50 o 7 2 1 4940.71 4782.60 93.79 o 8 2 1 4160.82 4025.71 88.67 o 9 2 1 2726.55 2537.71 64.21 o 10 2 1 3437.41 3425.90 90.71 o 11 2 1 2897.18 2852.33 79.79 o 12 2 1 390.75 450.45 33.40 o 13 2 1 154.34 172.88 23.08 o 14 2 1 504.22 557.19 42.76 o 15 2 1 89.88 61.51 24.55 o -15 3 1 200.18 173.22 47.26 o -14 3 1 192.66 192.98 55.58 o -13 3 1 206.28 208.87 31.73 o -12 3 1 497.17 538.33 39.88 o -11 3 1 501.06 531.24 29.73 o -10 3 1 1121.87 1158.18 43.70 o -9 3 1 960.66 1049.39 36.33 o -8 3 1 1032.41 1017.27 30.04 o -7 3 1 2429.62 2297.93 48.55 o -6 3 1 9499.14 9604.98 179.51 o -5 3 1 4949.02 4749.40 80.45 o -4 3 1 6274.08 6019.44 115.80 o -3 3 1 11294.08 11167.66 219.53 o -2 3 1 20000.63 20634.07 439.58 o -1 3 1 9630.06 9975.84 234.65 o 0 3 1 7573.30 7739.57 164.09 o 1 3 1 3851.90 4032.30 91.89 o 2 3 1 7497.25 7533.78 155.09 o 3 3 1 5908.76 6050.90 115.47 o 4 3 1 4155.35 4243.53 76.31 o 5 3 1 698.75 698.95 31.03 o 6 3 1 2766.40 2867.69 52.64 o 7 3 1 247.76 287.62 14.73 o 8 3 1 9.46 19.01 9.27 o 9 3 1 886.74 771.29 25.98 o 10 3 1 377.64 467.72 24.87 o 11 3 1 179.29 129.91 18.31 o 12 3 1 906.68 996.91 42.71 o 13 3 1 1578.27 1444.76 55.27 o 14 3 1 1064.17 1004.66 47.04 o 15 3 1 379.30 320.35 33.06 o -14 4 1 319.68 383.00 42.09 o -13 4 1 135.73 208.55 32.84 o -12 4 1 646.78 746.16 46.20 o -11 4 1 1347.75 1415.02 61.63 o -10 4 1 1825.71 1911.47 78.17 o -9 4 1 4656.33 4687.20 120.58 o -8 4 1 819.98 854.52 42.16 o -7 4 1 236.70 258.35 12.48 o -6 4 1 4248.75 4324.31 85.31 o -5 4 1 3308.30 3260.77 67.59 o -4 4 1 355.71 399.93 21.50 o -3 4 1 2432.59 2900.06 63.97 o -2 4 1 1065.73 1195.29 37.18 o -1 4 1 214.33 221.85 9.02 o 0 4 1 99.65 122.19 9.22 o 1 4 1 3284.51 3299.47 70.51 o 2 4 1 2228.32 2256.17 49.55 o 3 4 1 979.31 873.94 21.26 o 4 4 1 905.85 890.13 23.91 o 5 4 1 8940.50 9115.96 160.36 o 6 4 1 6017.32 5802.83 117.28 o 7 4 1 3342.83 3213.78 66.53 o 8 4 1 694.69 641.02 21.39 o 9 4 1 1112.91 1173.21 42.24 o 10 4 1 2096.34 2133.98 63.13 o 11 4 1 712.14 756.72 35.62 o 12 4 1 696.18 756.91 40.47 o 13 4 1 188.52 243.90 51.00 o 14 4 1 30.79 54.46 28.29 o -14 5 1 10.79 34.11 31.73 o -13 5 1 28.81 21.48 28.37 o -12 5 1 84.53 122.59 28.74 o -11 5 1 72.25 87.66 24.47 o -10 5 1 88.15 54.30 21.03 o -9 5 1 232.90 229.77 66.60 o -8 5 1 165.04 144.81 17.86 o -7 5 1 1879.05 1823.48 45.00 o -6 5 1 480.01 542.87 28.58 o -5 5 1 2577.41 2535.94 52.27 o -4 5 1 61.92 97.29 9.63 o -3 5 1 661.80 636.12 19.32 o -2 5 1 2510.20 2722.61 54.94 o -1 5 1 4053.26 4453.14 91.59 o 0 5 1 555.53 752.55 20.00 o 1 5 1 72.89 70.71 10.08 o 2 5 1 3799.36 4041.46 85.95 o 3 5 1 370.12 491.21 14.16 o 4 5 1 422.15 360.04 12.32 o 5 5 1 2.34 4.62 5.69 o 6 5 1 1.92 7.94 8.86 o 7 5 1 95.90 128.60 14.72 o 8 5 1 311.41 312.37 18.08 o 9 5 1 592.36 586.86 28.02 o 10 5 1 1.43 -7.18 15.37 o 11 5 1 7.38 -9.77 16.57 o 12 5 1 192.90 186.71 28.28 o 13 5 1 37.52 40.67 27.11 o 14 5 1 125.09 127.92 31.97 o -13 6 1 2.22 -4.67 33.71 o 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5147.66 114.80 o -2 7 1 2085.03 2049.94 47.79 o -1 7 1 3235.92 3300.49 71.40 o 0 7 1 3236.06 3069.61 67.05 o 1 7 1 2954.27 3052.27 68.83 o 2 7 1 1841.86 1759.84 46.20 o 3 7 1 46.37 62.78 11.48 o 4 7 1 1299.87 1322.09 44.17 o 5 7 1 428.75 468.02 23.13 o 6 7 1 176.44 209.45 17.74 o 7 7 1 566.77 590.63 29.52 o 8 7 1 2.01 17.65 15.40 o 9 7 1 557.83 546.22 30.26 o 10 7 1 5.35 -16.43 16.43 o 11 7 1 55.17 60.95 25.60 o 12 7 1 431.20 432.99 57.82 o -12 8 1 1076.70 1049.20 73.51 o -11 8 1 1512.62 1535.59 145.96 o -10 8 1 1528.22 1515.78 83.40 o -9 8 1 1225.09 1238.65 70.62 o -8 8 1 1216.71 1105.17 75.47 o -7 8 1 1267.31 1290.94 96.01 o -6 8 1 1437.54 1295.92 68.93 o -5 8 1 733.87 756.82 45.80 o -4 8 1 229.00 200.27 21.16 o -3 8 1 1509.48 1540.49 50.48 o -2 8 1 7.46 15.69 10.13 o -1 8 1 1701.11 1783.24 55.89 o 0 8 1 1168.44 1151.22 45.45 o 1 8 1 845.03 843.72 37.48 o 2 8 1 1247.94 1256.21 63.15 o 3 8 1 1887.44 1879.85 85.16 o 4 8 1 4024.95 4054.98 182.89 o 5 8 1 1979.49 1761.59 186.18 o 6 8 1 3066.74 3414.11 138.20 o 7 8 1 1347.80 1358.84 87.79 o 8 8 1 1797.46 1926.17 90.56 o 9 8 1 1783.82 1809.91 131.47 o 10 8 1 1483.41 1604.05 125.85 o 11 8 1 581.53 602.00 79.14 o 12 8 1 417.40 536.70 79.58 o -11 9 1 1.96 24.65 46.71 o -10 9 1 15.83 -2.59 42.38 o -9 9 1 604.69 490.43 73.52 o -6 9 1 907.50 820.40 83.90 o -5 9 1 1458.94 1631.29 119.36 o -4 9 1 4005.89 3684.68 213.64 o -3 9 1 3457.65 3656.24 174.38 o -2 9 1 3353.86 3111.00 131.95 o -1 9 1 2109.59 2085.56 83.54 o 0 9 1 934.52 985.73 49.92 o 1 9 1 1565.30 1445.26 70.78 o 2 9 1 2688.74 2813.96 116.97 o 3 9 1 1951.75 1755.13 101.42 o 4 9 1 1299.70 1320.14 121.74 o 5 9 1 431.78 414.44 40.06 o 6 9 1 89.64 117.25 28.87 o 7 9 1 32.75 6.58 25.29 o 8 9 1 0.50 33.73 40.22 o 9 9 1 4.42 -6.49 44.11 o 10 9 1 112.27 52.76 49.73 o -9 10 1 79.54 62.71 52.76 o -8 10 1 326.66 400.04 71.36 o -7 10 1 605.34 526.32 72.66 o -6 10 1 51.44 95.58 47.57 o -5 10 1 1.43 -18.60 37.63 o -4 10 1 66.85 84.33 44.11 o -3 10 1 1594.61 1529.23 113.74 o -2 10 1 18.76 15.57 36.33 o -1 10 1 57.31 30.62 23.69 o 0 10 1 3.79 0.51 21.79 o 1 10 1 418.28 405.06 38.21 o 2 10 1 48.81 20.26 23.70 o 3 10 1 23.73 13.52 26.29 o 4 10 1 21.51 38.33 26.91 o 5 10 1 1923.42 1867.52 94.71 o 6 10 1 314.26 238.29 55.79 o 8 10 1 1015.28 913.39 96.44 o 9 10 1 133.58 230.08 61.41 o -7 11 1 27.44 21.62 48.87 o -6 11 1 369.46 384.90 70.06 o -5 11 1 36.23 58.38 46.71 o -4 11 1 23.18 123.69 48.87 o -3 11 1 44.68 64.87 42.81 o -2 11 1 1.50 14.27 35.90 o -1 11 1 0.19 0.86 34.60 o 0 11 1 28.88 48.00 38.06 o 1 11 1 8.49 -11.52 23.97 o 2 11 1 27.91 79.71 34.17 o 3 11 1 1.94 5.61 26.60 o 4 11 1 1.04 25.80 28.08 o 5 11 1 100.41 138.82 51.90 o 6 11 1 670.19 688.50 83.04 o 7 11 1 236.27 115.47 54.06 o -5 12 1 56.33 95.14 53.19 o -4 12 1 204.58 249.97 60.98 o -3 12 1 1.78 82.17 48.87 o -2 12 1 71.28 78.28 47.57 o -1 12 1 43.84 72.66 45.84 o 0 12 1 53.33 43.68 42.81 o 1 12 1 164.84 219.26 52.76 o 2 12 1 128.33 103.20 32.85 o 3 12 1 325.06 382.74 62.28 o 4 12 1 282.33 352.03 65.30 o 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