#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/20/2202090.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_2202090_Fobs loop_ _publ_author_name 'Billing, David G.' 'Lemmerer, Andreas' _publ_section_title ; Bis[(S)-\b-phenethylammonium] tribromoplumbate(II) ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m381 _journal_page_last m383 _journal_volume 59 _journal_year 2003 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.9300 _cell_length_b 8.1470 _cell_length_c 20.5800 _exptl_crystal_F_000 1016.00 _reflns_d_resolution_high 0.7501 _[local]_cod_data_source_file na6231Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2ag52_s in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 438.18 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -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 3179.04 3258.64 191.52 o 4 0 0 29000.96 28813.46 346.98 o 6 0 0 8349.34 7973.21 222.50 o 8 0 0 1825.92 1962.85 207.00 o 1 1 0 286.01 727.54 59.51 o 2 1 0 860.76 757.86 39.89 o 3 1 0 478.82 511.99 39.35 o 4 1 0 37501.23 36729.54 991.17 o 5 1 0 3113.65 3007.50 99.19 o 6 1 0 43847.86 41307.73 1037.30 o 7 1 0 1352.19 1264.06 88.63 o 8 1 0 5954.51 5623.07 185.35 o 9 1 0 308.04 317.27 133.59 o 0 2 0 48521.79 48895.75 547.98 o 1 2 0 2160.57 2229.41 54.18 o 2 2 0 183434.44 162688.80 6268.73 o 3 2 0 235.16 200.53 37.78 o 4 2 0 16563.49 15895.17 657.84 o 5 2 0 0.97 36.44 46.62 o 6 2 0 10714.72 10335.91 384.76 o 7 2 0 7.84 85.14 65.17 o 8 2 0 5786.90 5552.11 277.37 o 9 2 0 150.28 227.28 124.49 o 10 2 0 441.10 396.08 278.62 o 1 3 0 1931.32 2019.85 74.75 o 2 3 0 3068.11 3198.05 96.42 o 3 3 0 4353.17 4127.50 100.01 o 4 3 0 30909.43 28676.33 768.01 o 5 3 0 29.27 105.10 64.81 o 6 3 0 25983.21 25109.45 371.83 o 7 3 0 101.85 147.23 90.38 o 8 3 0 6432.82 6279.86 270.18 o 9 3 0 1392.66 1271.55 170.03 o 10 3 0 318.25 222.25 381.34 o 0 4 0 188223.34 164816.16 1654.75 o 1 4 0 1985.75 1985.72 94.74 o 2 4 0 293.29 538.73 71.60 o 3 4 0 6602.29 6585.92 126.96 o 4 4 0 26760.09 25556.76 690.54 o 5 4 0 393.57 314.37 61.53 o 6 4 0 4917.88 4765.44 202.25 o 7 4 0 107.87 141.40 93.39 o 8 4 0 510.50 646.78 302.42 o 9 4 0 254.18 131.72 135.84 o 1 5 0 5.79 36.95 55.93 o 2 5 0 3936.29 4106.18 380.40 o 3 5 0 1642.18 1663.88 105.49 o 4 5 0 12481.70 12217.83 468.44 o 5 5 0 3796.38 3635.95 162.29 o 6 5 0 14803.16 14111.63 680.20 o 7 5 0 1981.85 2092.95 221.29 o 8 5 0 2836.33 3278.99 344.59 o 9 5 0 23.88 -149.27 149.27 o 0 6 0 2132.92 2369.08 223.00 o 1 6 0 5368.25 5179.77 196.02 o 2 6 0 49953.93 46783.60 584.19 o 3 6 0 1187.86 1196.04 126.97 o 4 6 0 456.94 631.90 118.97 o 5 6 0 183.43 64.49 132.10 o 6 6 0 3666.08 3747.03 204.73 o 7 6 0 1.37 8.70 119.49 o 8 6 0 3150.74 3553.52 633.33 o 1 7 0 255.18 263.46 83.76 o 2 7 0 3011.14 3436.23 402.35 o 3 7 0 3785.54 3801.17 289.79 o 4 7 0 8289.64 7783.87 515.30 o 5 7 0 184.31 186.90 107.84 o 6 7 0 3314.63 3391.62 279.45 o 7 7 0 14.09 -156.20 222.23 o 8 7 0 2512.97 2385.38 478.87 o 1 8 0 79.41 19.00 110.40 o 2 8 0 434.84 470.19 295.73 o 3 8 0 2646.11 2404.52 182.60 o 4 8 0 11023.08 10956.07 330.12 o 5 8 0 3.45 245.66 122.18 o 6 8 0 1000.88 996.30 158.46 o 7 8 0 254.47 333.71 188.82 o 1 9 0 382.54 306.23 144.74 o 2 9 0 3123.08 2465.23 301.46 o 3 9 0 558.28 514.32 215.65 o 4 9 0 2168.86 2343.86 204.94 o 5 9 0 494.91 649.30 288.09 o 0 10 0 34.22 -138.45 304.68 o 2 10 0 6837.27 7122.26 323.36 o 3 10 0 121.06 130.52 145.57 o 4 10 0 223.68 187.39 156.97 o 1 0 1 471.23 471.84 18.83 o 2 0 1 120.44 278.32 35.59 o 3 0 1 13889.11 13964.12 195.93 o 4 0 1 39117.93 38078.66 472.48 o 5 0 1 2340.79 2317.23 89.66 o 6 0 1 28390.56 27014.24 1090.84 o 7 0 1 148.79 126.70 61.46 o 8 0 1 11385.72 11106.63 430.21 o 9 0 1 6.93 39.63 133.02 o -9 1 1 358.20 326.88 125.26 o -8 1 1 451.75 567.37 87.27 o -7 1 1 690.51 702.36 81.41 o -6 1 1 428.96 439.23 85.03 o -5 1 1 669.91 720.74 59.80 o -4 1 1 2682.28 2820.74 86.47 o -3 1 1 3921.59 3980.45 85.98 o -2 1 1 60890.51 57642.88 3936.68 o -1 1 1 2944.90 3306.34 172.23 o 0 1 1 108216.16 140677.80 1241.66 o 1 1 1 2546.49 2957.86 65.54 o 2 1 1 64959.54 61142.18 3127.53 o 3 1 1 4035.72 4162.92 82.07 o 4 1 1 2725.83 2958.20 103.60 o 5 1 1 674.59 693.85 76.59 o 6 1 1 409.40 394.46 66.83 o 7 1 1 718.29 723.24 75.49 o 8 1 1 543.47 610.54 118.59 o 9 1 1 363.53 293.59 136.63 o -9 2 1 582.42 337.42 258.85 o -8 2 1 5136.31 5183.22 223.85 o -7 2 1 503.27 510.42 77.67 o -6 2 1 35513.40 34226.29 976.49 o -5 2 1 519.05 552.62 62.27 o -4 2 1 22716.85 22645.64 1289.88 o -3 2 1 2583.27 2763.03 117.62 o -2 2 1 2958.29 3070.81 127.78 o -1 2 1 18277.93 17519.90 505.16 o 0 2 1 1883.45 2289.20 109.01 o 1 2 1 19076.79 18879.87 443.08 o 2 2 1 2278.25 2380.30 60.41 o 3 2 1 2910.93 2897.05 134.19 o 4 2 1 21077.74 20540.94 773.53 o 5 2 1 581.95 658.64 62.32 o 6 2 1 36297.46 34974.89 927.69 o 7 2 1 520.00 562.46 81.63 o 8 2 1 5399.88 5520.85 244.53 o 9 2 1 577.96 720.84 138.75 o 10 2 1 1281.48 1405.77 276.98 o -10 3 1 2608.57 2499.06 225.10 o -9 3 1 142.75 116.85 146.85 o -8 3 1 164.61 234.60 111.47 o -7 3 1 365.58 285.28 84.98 o -6 3 1 1051.81 1081.40 93.04 o -5 3 1 386.82 370.01 64.29 o -4 3 1 9113.26 8853.71 212.83 o -3 3 1 4185.72 3824.88 99.91 o -2 3 1 23380.53 22952.65 958.88 o -1 3 1 2423.26 2445.98 80.20 o 0 3 1 103910.90 95273.70 3933.98 o 1 3 1 2908.87 2924.94 85.55 o 2 3 1 24797.03 24201.38 636.66 o 3 3 1 4439.18 4319.54 96.83 o 4 3 1 9537.34 9421.21 348.56 o 5 3 1 294.49 298.27 57.59 o 6 3 1 1011.93 1076.11 86.82 o 7 3 1 494.68 348.37 133.80 o 8 3 1 129.95 164.54 106.12 o 9 3 1 148.86 174.03 175.99 o 10 3 1 2530.89 3094.49 786.42 o -9 4 1 35.93 74.82 138.45 o -8 4 1 7162.24 7466.78 277.68 o -7 4 1 1221.27 1233.64 129.66 o -6 4 1 13714.85 13325.13 259.30 o -5 4 1 2067.94 2203.82 159.35 o -4 4 1 23438.45 22487.24 604.95 o -3 4 1 6583.55 6563.95 160.78 o -2 4 1 3252.60 3500.35 227.80 o -1 4 1 225.85 149.12 44.36 o 0 4 1 1916.80 2028.23 200.97 o 1 4 1 114.04 72.63 63.81 o 2 4 1 2595.66 2669.66 329.75 o 3 4 1 6856.39 6924.17 136.47 o 4 4 1 22050.79 20409.57 277.48 o 5 4 1 1873.34 1838.55 118.06 o 6 4 1 13820.48 13961.36 648.09 o 7 4 1 1263.89 1000.07 173.58 o 8 4 1 7176.92 6786.27 277.76 o 9 4 1 47.07 40.86 135.73 o -9 5 1 604.45 711.17 173.36 o -8 5 1 1579.69 1468.49 169.74 o -7 5 1 24.70 1.71 109.81 o -6 5 1 1449.83 1713.00 326.84 o -5 5 1 102.51 112.93 68.89 o -4 5 1 894.41 1238.49 124.27 o -3 5 1 2710.93 2861.50 133.08 o -2 5 1 37071.87 34505.58 1013.60 o -1 5 1 2582.51 2723.21 111.59 o 0 5 1 17263.01 16421.65 295.48 o 1 5 1 2773.38 2329.80 177.76 o 2 5 1 37785.71 35554.30 696.39 o 3 5 1 2833.74 2904.50 119.94 o 4 5 1 774.30 786.27 103.16 o 5 5 1 96.85 90.45 77.98 o 6 5 1 1414.74 1340.01 139.53 o 7 5 1 47.65 33.26 101.36 o 8 5 1 1678.15 1464.38 166.43 o 9 5 1 552.77 514.48 159.51 o -8 6 1 2401.13 2377.95 451.21 o -7 6 1 68.44 129.84 166.96 o -6 6 1 9211.97 8936.99 337.01 o -5 6 1 738.80 715.32 112.13 o -4 6 1 8683.39 8791.42 328.62 o -3 6 1 4805.81 4837.68 241.20 o -2 6 1 5309.67 5397.29 467.17 o -1 6 1 459.77 602.70 76.97 o 0 6 1 2770.90 2609.89 160.44 o 1 6 1 679.80 704.24 92.28 o 2 6 1 5641.57 5695.76 230.18 o 3 6 1 4360.85 4235.14 211.00 o 4 6 1 7880.94 7723.33 240.04 o 5 6 1 828.21 717.99 195.63 o 6 6 1 9227.99 8882.46 295.82 o 7 6 1 89.14 95.77 121.31 o 8 6 1 2443.22 2557.43 223.27 o -8 7 1 164.08 -157.92 157.92 o -7 7 1 222.70 361.61 166.94 o -6 7 1 772.61 765.89 137.98 o -5 7 1 1.64 -101.58 101.58 o -4 7 1 8686.08 8774.01 275.35 o -3 7 1 2793.84 3124.36 392.47 o -2 7 1 2900.31 2735.92 193.06 o -1 7 1 788.86 808.89 101.52 o 0 7 1 25244.53 25735.59 463.02 o 1 7 1 815.37 864.17 106.11 o 2 7 1 3685.71 3156.92 215.64 o 3 7 1 2862.55 2792.96 231.00 o 4 7 1 8834.11 8307.85 272.09 o 5 7 1 17.35 59.70 102.58 o 6 7 1 765.50 737.06 130.62 o 7 7 1 209.43 209.38 136.49 o 8 7 1 123.59 113.27 193.26 o -7 8 1 574.86 327.60 159.98 o -6 8 1 2164.67 2366.79 208.20 o -5 8 1 664.63 549.79 135.27 o -4 8 1 4772.98 4814.49 231.98 o -3 8 1 938.19 1097.83 182.11 o -2 8 1 3102.54 3321.45 249.61 o -1 8 1 1261.94 1377.54 148.08 o 0 8 1 1283.33 1328.88 137.36 o 1 8 1 973.01 810.25 127.41 o 2 8 1 3233.85 3234.48 235.84 o 3 8 1 980.24 969.48 130.34 o 4 8 1 4459.49 4506.71 222.84 o 5 8 1 632.55 737.35 149.05 o 6 8 1 2147.17 2163.28 200.63 o 7 8 1 607.11 372.96 167.32 o -5 9 1 457.97 414.08 153.97 o -4 9 1 333.55 195.78 127.87 o -3 9 1 410.00 463.51 134.18 o -2 9 1 9503.02 9720.14 402.29 o -1 9 1 926.18 1139.68 164.24 o 0 9 1 550.78 532.38 134.65 o 1 9 1 978.04 1157.93 249.73 o 2 9 1 9704.28 10482.22 551.92 o 3 9 1 388.41 529.29 123.67 o 4 9 1 261.06 220.72 135.56 o 5 9 1 529.44 567.76 149.24 o -4 10 1 1368.13 1449.98 197.04 o -3 10 1 936.68 1004.98 173.68 o -2 10 1 1811.98 2031.04 300.22 o -1 10 1 369.54 292.55 457.61 o 0 10 1 8.26 30.16 159.90 o 1 10 1 353.60 181.10 163.18 o 2 10 1 1749.41 2037.30 196.37 o 3 10 1 831.41 801.21 158.67 o 4 10 1 1296.21 1267.12 188.56 o 0 0 2 192000.38 259753.48 6543.42 o 1 0 2 2823.51 2750.48 43.24 o 2 0 2 303.61 557.89 31.11 o 3 0 2 6264.20 6377.34 110.77 o 4 0 2 58588.53 57826.73 847.55 o 5 0 2 3498.30 3571.15 102.33 o 6 0 2 6600.68 6322.68 224.38 o 7 0 2 821.42 840.04 79.15 o 8 0 2 260.37 356.41 82.05 o 9 0 2 228.75 341.82 141.81 o -9 1 2 1077.28 1274.02 213.20 o -8 1 2 7689.65 7850.92 218.92 o -7 1 2 1159.98 1231.41 89.90 o -6 1 2 23282.35 22353.68 666.02 o -5 1 2 1464.02 1445.65 83.69 o -4 1 2 31600.90 31577.71 768.84 o -3 1 2 2448.78 2411.96 110.30 o -2 1 2 15825.79 15225.58 713.23 o -1 1 2 1022.56 1407.13 135.91 o 0 1 2 1.03 7.52 8.66 o 1 1 2 1145.12 1450.26 115.18 o 2 1 2 15833.32 15895.06 547.12 o 3 1 2 2604.43 2533.34 68.07 o 4 1 2 28741.86 28658.45 742.02 o 5 1 2 1300.75 1294.83 75.12 o 6 1 2 23627.82 22964.78 545.80 o 7 1 2 1374.08 1325.62 91.96 o 8 1 2 7741.92 8115.01 645.14 o 9 1 2 1029.95 1033.50 207.11 o 10 1 2 1351.96 1450.21 204.94 o -9 2 2 570.47 554.17 139.19 o -8 2 2 6557.02 6881.60 215.56 o -7 2 2 148.16 92.46 87.27 o -6 2 2 9659.91 9425.58 191.38 o -5 2 2 1720.98 1778.40 95.33 o -4 2 2 1307.71 1281.60 78.23 o -3 2 2 6795.85 6754.29 204.92 o -2 2 2 158386.58 134144.59 4503.87 o -1 2 2 2787.40 2945.93 79.92 o 0 2 2 7641.01 7512.29 308.51 o 1 2 2 3175.02 3362.57 67.03 o 2 2 2 162862.63 149825.77 15286.14 o 3 2 2 6846.41 6631.12 288.40 o 4 2 2 1096.27 1170.85 78.05 o 5 2 2 1517.78 1569.69 90.36 o 6 2 2 9513.31 9422.71 183.31 o 7 2 2 176.58 171.38 89.93 o 8 2 2 6421.81 6057.03 257.33 o 9 2 2 550.10 841.26 152.84 o 10 2 2 474.94 538.61 172.29 o -10 3 2 794.14 1347.52 195.36 o -9 3 2 864.40 783.43 247.96 o -8 3 2 6940.85 6798.91 259.23 o -7 3 2 418.40 488.15 83.54 o -6 3 2 16199.23 15925.54 330.00 o -5 3 2 328.20 362.72 130.68 o -4 3 2 24935.70 24157.04 1074.54 o -3 3 2 7790.44 7420.43 160.89 o -2 3 2 8025.79 7853.81 287.72 o -1 3 2 603.52 676.37 39.06 o 0 3 2 9286.29 9191.00 184.28 o 1 3 2 473.22 453.84 67.29 o 2 3 2 7615.97 7667.93 120.26 o 3 3 2 7107.01 6948.89 312.81 o 4 3 2 23092.10 21198.26 627.55 o 5 3 2 396.16 421.27 88.73 o 6 3 2 15383.78 15472.46 334.29 o 7 3 2 316.16 318.07 96.20 o 8 3 2 7906.95 7765.92 332.95 o 9 3 2 875.31 878.84 151.70 o 10 3 2 705.99 775.44 178.13 o -9 4 2 129.78 -142.10 142.10 o -8 4 2 44.67 28.04 155.28 o -7 4 2 517.58 446.29 108.80 o -6 4 2 4666.15 4858.21 164.07 o -5 4 2 921.55 968.18 95.59 o -4 4 2 33009.82 31897.75 884.24 o -3 4 2 2427.88 2578.18 202.53 o -2 4 2 6520.58 6183.12 227.46 o -1 4 2 191.28 152.78 38.85 o 0 4 2 139600.19 125916.02 5873.19 o 1 4 2 77.19 36.65 58.26 o 2 4 2 9715.10 10344.60 170.25 o 3 4 2 2432.77 2339.82 76.09 o 4 4 2 32210.32 31516.74 1117.93 o 5 4 2 691.92 771.93 103.90 o 6 4 2 4490.37 4415.30 197.84 o 7 4 2 534.87 624.18 118.08 o 8 4 2 76.54 14.15 113.71 o 9 4 2 137.25 98.73 161.54 o -9 5 2 259.89 382.62 157.44 o -8 5 2 3053.02 3372.98 262.54 o -7 5 2 489.97 433.37 247.99 o -6 5 2 11655.30 10896.69 462.58 o -5 5 2 2002.20 1919.98 115.00 o -4 5 2 16979.46 17407.91 410.12 o -3 5 2 358.24 291.33 76.81 o -2 5 2 8665.23 8269.82 468.94 o -1 5 2 1748.28 1826.37 100.19 o 0 5 2 3353.36 3517.78 180.56 o 1 5 2 1993.36 2244.52 175.69 o 2 5 2 9132.97 9164.83 275.17 o 3 5 2 254.03 263.82 140.71 o 4 5 2 14772.84 13845.47 356.99 o 5 5 2 1880.91 1532.88 132.69 o 6 5 2 11840.70 11027.81 675.84 o 7 5 2 544.79 724.13 126.50 o 8 5 2 3467.66 3403.24 239.46 o 9 5 2 198.32 217.29 147.94 o -8 6 2 3112.49 3173.60 233.90 o -7 6 2 108.79 52.77 117.60 o -6 6 2 3684.76 3765.81 342.22 o -5 6 2 854.88 899.92 115.04 o -4 6 2 115.16 114.93 84.45 o -3 6 2 148.75 117.12 97.14 o -2 6 2 44600.23 42402.55 566.55 o -1 6 2 1743.86 1775.59 145.68 o 0 6 2 2557.68 2426.48 157.96 o 1 6 2 1899.83 1728.13 189.31 o 2 6 2 47224.52 45781.95 1121.48 o 3 6 2 126.05 213.05 74.24 o 4 6 2 33.02 -31.10 78.10 o 5 6 2 892.72 974.81 123.99 o 6 6 2 3656.76 3512.15 248.98 o 7 6 2 68.16 103.79 120.16 o 8 6 2 2968.34 2668.36 428.98 o -8 7 2 2820.87 2943.50 368.02 o -7 7 2 596.36 750.74 155.05 o -6 7 2 4033.44 4360.32 397.55 o -5 7 2 30.52 178.05 105.28 o -4 7 2 8425.23 8924.09 273.64 o -3 7 2 1734.99 1473.09 183.07 o -2 7 2 3371.20 3189.12 201.73 o -1 7 2 971.38 894.33 107.73 o 0 7 2 4308.92 4404.41 303.96 o 1 7 2 470.66 580.64 95.86 o 2 7 2 3266.44 3288.06 153.83 o 3 7 2 1731.68 1715.42 139.34 o 4 7 2 7611.65 6987.68 427.82 o 5 7 2 28.78 -26.85 97.79 o 6 7 2 3788.06 3892.64 223.76 o 7 7 2 530.42 436.12 138.72 o 8 7 2 3241.15 2686.12 325.64 o -7 8 2 541.71 431.10 163.53 o -6 8 2 836.27 964.15 164.71 o -5 8 2 36.45 24.85 119.53 o -4 8 2 7132.24 7410.82 499.99 o -3 8 2 1276.86 1324.57 181.60 o -2 8 2 1245.08 1243.18 174.44 o -1 8 2 1075.83 910.27 134.35 o 0 8 2 21807.42 20328.93 386.12 o 1 8 2 973.48 942.81 232.44 o 2 8 2 2081.22 2385.78 299.26 o 3 8 2 1495.96 1398.54 141.75 o 4 8 2 6956.65 6897.15 270.76 o 5 8 2 46.45 153.02 196.33 o 6 8 2 786.46 1059.07 284.86 o 7 8 2 510.15 593.94 166.68 o -5 9 2 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