#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:59:13 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180936 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/16/2201646.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_2201646_Fobs loop_ _publ_author_name 'Billing, David G.' _publ_section_title ; Bis(1-phenylethylammonium) tetraiodoplumbate(II) ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m669 _journal_page_last m671 _journal_volume 58 _journal_year 2002 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.093 _cell_angle_gamma 90.000 _cell_length_a 8.7935 _cell_length_b 9.3913 _cell_length_c 14.6428 _exptl_crystal_F_000 856.00 _reflns_d_resolution_high 0.7496 _cod_data_source_file tk6084Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' dave5 in P 21/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 470.44 _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+1/2, -z' '-x, -y, -z' 'x-1/2, -y-1/2, z' 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 31431.52 31567.33 242.96 o 4 0 0 41559.32 42110.35 339.10 o 6 0 0 11621.73 11708.72 178.78 o 8 0 0 1721.11 1739.79 73.67 o 10 0 0 1886.34 2043.84 132.65 o 1 1 0 44935.58 47440.01 894.56 o 2 1 0 2465.63 2916.07 56.13 o 3 1 0 62794.89 64953.17 421.62 o 4 1 0 22485.32 23183.67 278.61 o 5 1 0 3716.45 4220.19 60.84 o 6 1 0 3748.46 3775.21 63.32 o 7 1 0 1746.20 2005.68 131.59 o 8 1 0 698.22 692.27 41.58 o 9 1 0 110.58 122.01 30.05 o 10 1 0 162.17 136.35 94.40 o 11 1 0 26.86 85.75 68.46 o 0 2 0 51567.07 51707.09 684.47 o 1 2 0 3801.01 4069.26 116.24 o 2 2 0 107017.09 108846.34 2464.89 o 3 2 0 581.03 708.53 52.48 o 4 2 0 18528.75 18252.75 133.28 o 5 2 0 125.72 152.89 19.73 o 6 2 0 426.30 498.07 32.95 o 7 2 0 2771.49 2770.16 81.81 o 8 2 0 4006.48 3949.63 97.18 o 9 2 0 696.80 744.38 57.59 o 10 2 0 440.00 474.66 51.97 o 11 2 0 59.53 70.92 48.29 o 1 3 0 119942.77 114266.70 1420.91 o 2 3 0 14043.77 14190.86 473.88 o 3 3 0 6640.64 7275.83 228.26 o 4 3 0 126.93 143.98 17.74 o 5 3 0 31262.86 32629.69 1495.79 o 6 3 0 5066.74 5211.47 89.03 o 7 3 0 72.96 137.39 35.61 o 8 3 0 2.42 -2.19 55.85 o 9 3 0 95.92 129.01 44.48 o 10 3 0 3.82 9.18 44.83 o 11 3 0 611.44 616.69 66.94 o 0 4 0 52957.42 51418.64 759.71 o 1 4 0 13825.33 13371.17 344.96 o 2 4 0 20445.10 20742.16 817.80 o 3 4 0 11724.55 11791.43 327.31 o 4 4 0 18113.10 17489.79 412.72 o 5 4 0 4341.27 4373.46 130.76 o 6 4 0 2099.59 2118.03 54.64 o 7 4 0 361.93 456.93 34.33 o 8 4 0 173.93 132.43 39.98 o 9 4 0 1946.76 1679.55 98.77 o 10 4 0 310.48 340.46 62.80 o 1 5 0 20101.87 18975.41 135.00 o 2 5 0 2924.98 2885.82 65.32 o 3 5 0 40454.57 40756.20 1612.65 o 4 5 0 2698.75 2707.24 67.38 o 5 5 0 111.51 187.47 22.14 o 6 5 0 1387.24 1410.32 54.49 o 7 5 0 4959.95 4650.01 84.98 o 8 5 0 507.77 463.53 58.02 o 9 5 0 310.27 396.87 59.10 o 10 5 0 54.23 7.22 55.50 o 0 6 0 33134.98 33605.26 1369.37 o 1 6 0 10335.31 10220.48 168.78 o 2 6 0 8511.28 8111.04 272.89 o 3 6 0 102.42 123.24 20.49 o 4 6 0 8101.72 7945.34 364.15 o 5 6 0 969.77 949.93 42.74 o 6 6 0 4096.18 3863.72 84.92 o 7 6 0 3137.11 2914.23 153.62 o 8 6 0 48.81 144.90 76.75 o 9 6 0 535.21 393.18 55.50 o 10 6 0 389.52 429.98 64.98 o 1 7 0 13302.03 12973.26 163.01 o 2 7 0 6.74 38.89 20.67 o 3 7 0 1470.61 1523.51 45.86 o 4 7 0 10054.05 9398.81 112.24 o 5 7 0 6800.56 6522.57 195.50 o 6 7 0 145.79 203.70 39.13 o 7 7 0 75.00 63.25 40.14 o 8 7 0 329.54 309.96 48.63 o 9 7 0 481.05 492.66 126.48 o 0 8 0 446.92 423.11 44.68 o 1 8 0 103.06 130.61 22.91 o 2 8 0 9477.98 9026.00 184.07 o 3 8 0 3369.06 3288.05 92.61 o 4 8 0 2549.34 2501.69 58.84 o 5 8 0 740.10 743.68 61.29 o 6 8 0 324.52 329.76 57.65 o 7 8 0 139.01 133.52 47.43 o 8 8 0 2210.46 2419.57 96.67 o 1 9 0 2685.06 2826.99 60.35 o 2 9 0 2439.49 2443.01 76.00 o 3 9 0 2693.84 2754.19 86.48 o 4 9 0 77.22 115.53 28.55 o 5 9 0 751.07 756.61 59.09 o 6 9 0 2331.51 2284.03 221.71 o 7 9 0 1107.62 1206.27 85.28 o 8 9 0 24.05 49.72 77.11 o 0 10 0 5055.00 5255.12 150.08 o 1 10 0 0.45 -44.32 44.32 o 2 10 0 54.13 67.26 36.84 o 3 10 0 785.26 780.66 50.20 o 4 10 0 1198.64 1180.37 69.04 o 5 10 0 923.34 907.56 68.03 o 6 10 0 1135.69 1236.87 112.81 o 1 11 0 252.11 289.32 59.09 o 2 11 0 0.12 -8.08 51.16 o 3 11 0 1318.08 1435.91 109.57 o 4 11 0 1120.70 1174.90 100.19 o 5 11 0 177.19 169.21 54.38 o 0 12 0 20.42 -1.44 68.46 o 1 12 0 266.89 306.89 56.84 o 2 12 0 723.37 896.59 100.90 o 3 12 0 37.93 34.59 66.30 o -6 0 1 46418.75 46665.91 400.41 o -4 0 1 62211.67 63750.42 452.60 o -2 0 1 36275.09 37068.44 272.71 o 0 0 1 82329.88 84090.88 1290.42 o 2 0 1 9529.71 10191.41 116.41 o 4 0 1 379.87 431.74 43.25 o 6 0 1 2466.96 2557.65 93.77 o 8 0 1 2213.04 2276.05 79.54 o 10 0 1 2795.36 2848.66 92.80 o -11 1 1 166.01 75.67 69.18 o -10 1 1 329.98 348.12 43.71 o -9 1 1 2472.19 2565.34 58.60 o -8 1 1 608.36 650.73 41.66 o -7 1 1 16861.48 17121.94 137.21 o -6 1 1 6467.70 6462.59 78.21 o -5 1 1 25256.95 27219.78 363.66 o -4 1 1 15954.03 16654.97 105.18 o -3 1 1 88512.48 87587.02 899.73 o -2 1 1 21885.70 21561.14 384.09 o -1 1 1 37169.26 35850.50 815.37 o 0 1 1 3005.75 2852.43 68.57 o 1 1 1 25478.32 26306.73 574.54 o 2 1 1 8569.61 8908.06 62.01 o 3 1 1 8227.42 8531.69 157.14 o 4 1 1 13645.86 13711.54 134.97 o 5 1 1 1502.72 1734.16 44.95 o 6 1 1 7219.38 7244.06 86.91 o 7 1 1 251.54 342.66 40.00 o 8 1 1 240.00 209.52 28.65 o 9 1 1 662.39 750.62 56.74 o 10 1 1 78.26 75.39 39.13 o 11 1 1 486.16 460.37 61.33 o -11 2 1 301.92 277.46 79.27 o -10 2 1 47.30 160.06 119.98 o -9 2 1 393.38 341.24 45.95 o -8 2 1 13952.67 13399.53 220.03 o -7 2 1 3494.85 3526.64 88.18 o -6 2 1 15185.12 15133.49 139.30 o -5 2 1 99.42 189.02 29.26 o -4 2 1 38880.06 38549.54 384.38 o 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1000.79 41.74 o 7 3 1 513.73 565.20 46.88 o 8 3 1 674.57 680.66 58.55 o 9 3 1 299.74 292.57 49.59 o 10 3 1 178.50 212.69 47.12 o 11 3 1 1503.92 1568.44 161.11 o -11 4 1 70.97 -14.81 55.22 o -10 4 1 1495.11 1417.24 88.03 o -9 4 1 3151.11 3047.04 99.11 o -8 4 1 2469.13 2510.49 83.82 o -7 4 1 1061.91 1204.70 61.18 o -6 4 1 16404.10 16078.79 368.24 o -5 4 1 324.20 376.20 23.94 o -4 4 1 29532.09 28698.69 990.91 o -3 4 1 66.50 91.43 10.86 o -2 4 1 23468.07 24318.00 789.31 o -1 4 1 30535.43 29561.03 214.33 o 0 4 1 24980.70 24418.06 116.43 o 1 4 1 2626.05 2576.11 60.21 o 2 4 1 3291.61 3202.56 61.16 o 3 4 1 9234.83 9503.98 261.66 o 4 4 1 1159.42 1240.44 36.31 o 5 4 1 935.60 1023.01 72.07 o 6 4 1 199.51 210.95 32.42 o 7 4 1 4073.48 4042.73 94.36 o 8 4 1 85.02 135.12 42.80 o 9 4 1 352.35 314.48 52.47 o 10 4 1 1003.47 994.37 79.02 o -10 5 1 51.02 61.95 51.73 o -9 5 1 1379.22 1270.19 139.85 o -8 5 1 874.15 850.51 59.98 o -7 5 1 11798.63 11458.15 160.27 o -6 5 1 765.86 757.39 37.72 o -5 5 1 1043.14 1015.74 53.16 o -4 5 1 675.07 694.00 29.69 o -3 5 1 60346.90 59433.64 1983.70 o -2 5 1 1796.79 1768.65 71.93 o -1 5 1 10826.26 10242.08 96.39 o 0 5 1 9265.61 8818.36 62.97 o 1 5 1 3113.33 3239.96 59.48 o 2 5 1 7757.27 7536.81 168.89 o 3 5 1 15018.20 14921.17 427.07 o 4 5 1 257.65 287.35 18.65 o 5 5 1 2720.58 2648.57 66.42 o 6 5 1 1.43 0.01 25.50 o 7 5 1 3077.39 3189.65 74.03 o 8 5 1 150.27 243.71 44.57 o 9 5 1 394.28 374.57 68.83 o 10 5 1 443.08 469.02 77.11 o -10 6 1 1092.35 1133.53 84.39 o -9 6 1 87.34 61.06 45.76 o -8 6 1 706.96 782.91 117.48 o -7 6 1 2276.39 2202.42 82.24 o -6 6 1 10079.81 9881.17 141.70 o -5 6 1 63.84 139.09 20.32 o -4 6 1 9092.97 8964.51 293.59 o -3 6 1 3766.64 3848.49 145.66 o -2 6 1 6245.88 6208.35 128.14 o -1 6 1 636.38 634.64 27.33 o 0 6 1 13756.74 13760.02 131.19 o 1 6 1 21844.63 20961.71 507.59 o 2 6 1 1395.54 1393.32 37.93 o 3 6 1 9.85 36.94 18.15 o 4 6 1 667.13 657.57 39.33 o 5 6 1 0.20 15.32 23.26 o 6 6 1 1306.26 1223.23 65.27 o 7 6 1 175.44 290.63 36.73 o 8 6 1 33.39 20.58 56.21 o 9 6 1 2003.06 1965.65 94.11 o 10 6 1 667.43 721.44 122.52 o -9 7 1 1042.96 1004.73 100.91 o -8 7 1 336.26 294.28 61.98 o -7 7 1 644.61 718.16 86.13 o -6 7 1 118.26 121.27 36.73 o -5 7 1 12742.17 12464.42 295.21 o -4 7 1 279.54 280.06 27.55 o -3 7 1 2349.35 2181.53 81.93 o -2 7 1 8071.20 7732.76 129.00 o -1 7 1 10245.62 10037.79 107.10 o 0 7 1 5451.86 5270.30 58.73 o 1 7 1 6723.12 6697.12 209.94 o 2 7 1 656.70 688.20 32.27 o 3 7 1 74.08 126.30 22.19 o 4 7 1 4742.30 4697.15 80.31 o 5 7 1 5674.64 5521.20 93.13 o 6 7 1 570.56 604.39 41.69 o 7 7 1 34.69 88.57 41.12 o 8 7 1 282.06 304.54 48.79 o 9 7 1 632.79 624.32 109.19 o -8 8 1 2906.98 2912.46 125.11 o -7 8 1 122.12 127.95 47.06 o -6 8 1 497.66 412.45 48.89 o -5 8 1 54.04 100.64 38.55 o -4 8 1 2447.82 2240.69 56.96 o -3 8 1 1.66 109.47 83.89 o -2 8 1 11941.25 11499.59 111.74 o -1 8 1 4653.83 4594.31 71.22 o 0 8 1 93.53 136.39 20.25 o 1 8 1 1015.95 1012.83 39.94 o 2 8 1 8843.50 8649.43 159.21 o 3 8 1 1875.47 1838.52 51.44 o 4 8 1 943.88 920.09 45.61 o 5 8 1 0.47 30.13 28.22 o 6 8 1 46.86 120.67 39.62 o 7 8 1 313.08 377.40 52.11 o 8 8 1 1771.24 1784.32 84.31 o -8 9 1 20.09 113.14 82.87 o -7 9 1 1182.75 1308.98 98.39 o -6 9 1 1209.50 1150.36 122.18 o -5 9 1 1275.95 1229.06 75.69 o -4 9 1 2059.13 2046.97 76.96 o -3 9 1 1858.04 1907.34 59.43 o -2 9 1 1.07 16.69 24.38 o -1 9 1 1699.01 1740.97 51.89 o 0 9 1 1876.99 1814.96 62.55 o 1 9 1 1738.99 1771.07 67.37 o 2 9 1 4678.85 4664.14 101.04 o 3 9 1 1202.35 1196.41 48.75 o 4 9 1 219.60 209.04 30.69 o 5 9 1 682.49 649.22 54.77 o 6 9 1 553.01 660.82 82.52 o 7 9 1 688.31 716.61 67.18 o -7 10 1 7.61 -62.69 79.27 o -6 10 1 1172.24 1205.47 81.94 o -5 10 1 61.05 120.26 45.51 o -4 10 1 1050.88 950.21 65.31 o -3 10 1 449.29 476.62 49.68 o -2 10 1 112.84 106.71 31.24 o -1 10 1 1327.50 1353.43 65.54 o 0 10 1 5062.84 5389.09 107.15 o 1 10 1 976.98 1016.00 70.64 o 2 10 1 140.51 134.08 40.10 o 3 10 1 256.99 289.73 41.11 o 4 10 1 1469.44 1532.36 58.84 o 5 10 1 100.78 91.17 47.36 o 6 10 1 1397.87 1443.54 121.10 o -5 11 1 85.16 110.84 49.23 o -4 11 1 279.64 287.24 47.39 o -3 11 1 1227.07 1021.41 109.57 o -2 11 1 726.61 784.89 92.98 o -1 11 1 395.31 392.81 50.66 o 0 11 1 523.34 573.13 74.59 o 1 11 1 659.87 711.56 59.52 o 2 11 1 37.59 -30.67 64.50 o 3 11 1 1710.93 1768.02 75.91 o 4 11 1 736.81 735.15 84.33 o 5 11 1 217.09 239.44 59.09 o -3 12 1 225.50 163.59 77.11 o -2 12 1 580.71 643.59 101.62 o -1 12 1 0.82 53.93 51.16 o 0 12 1 66.57 55.83 77.83 o 1 12 1 1021.02 1027.14 79.48 o 2 12 1 956.84 1030.75 183.08 o 3 12 1 38.10 -62.69 62.69 o -10 0 2 10306.49 10240.49 209.51 o -6 0 2 28091.91 28791.64 286.25 o -4 0 2 18114.47 19112.64 187.08 o -2 0 2 20290.41 20850.36 844.06 o 0 0 2 26337.15 27997.72 244.40 o 2 0 2 45097.16 46342.27 345.21 o 4 0 2 4395.53 4815.90 105.45 o 6 0 2 12091.99 12182.41 142.53 o 8 0 2 131.79 154.61 36.94 o 10 0 2 8040.51 8014.35 145.72 o -11 1 2 1227.15 1133.13 119.66 o -10 1 2 172.35 108.82 61.26 o -9 1 2 7734.99 7525.28 158.56 o -8 1 2 360.51 383.34 27.89 o -7 1 2 18195.68 18284.05 177.46 o -6 1 2 6754.81 6799.15 123.26 o -5 1 2 11578.36 11645.35 333.14 o -4 1 2 14573.91 14491.69 484.04 o -3 1 2 16538.70 16112.67 376.64 o -2 1 2 8952.82 8520.43 274.82 o -1 1 2 1284.33 1457.73 47.30 o 0 1 2 2.67 84.55 19.17 o 1 1 2 1195.54 1833.68 32.33 o 2 1 2 17218.22 18007.90 421.28 o 3 1 2 2548.67 2568.61 104.16 o 4 1 2 9355.64 9257.74 119.11 o 5 1 2 139.51 345.81 51.61 o 6 1 2 6257.64 6211.57 81.97 o 7 1 2 8354.58 8500.53 102.03 o 8 1 2 104.66 124.38 33.65 o 9 1 2 5209.60 5295.85 98.40 o 10 1 2 38.17 27.43 37.39 o 11 1 2 1157.50 1289.34 83.06 o -11 2 2 180.56 152.78 70.62 o -10 2 2 1011.86 1194.19 131.18 o -9 2 2 808.55 781.55 48.16 o -8 2 2 21339.40 20646.99 517.02 o -7 2 2 511.61 577.95 34.77 o -6 2 2 6987.45 6803.32 253.92 o -5 2 2 3473.38 3467.08 103.73 o -4 2 2 7091.29 7532.83 203.14 o -3 2 2 10640.74 10304.70 193.48 o -2 2 2 8860.44 8617.34 441.43 o -1 2 2 1182.57 1080.35 21.55 o 0 2 2 29972.02 31225.15 1080.44 o 1 2 2 11542.94 12111.69 329.43 o 2 2 2 2218.66 2493.22 57.78 o 3 2 2 874.09 903.48 23.78 o 4 2 2 210.44 530.77 100.65 o 5 2 2 2567.50 2637.37 49.60 o 6 2 2 794.98 889.95 42.00 o 7 2 2 133.34 199.60 38.41 o 8 2 2 11181.18 11056.69 239.99 o 9 2 2 940.35 862.88 65.74 o 10 2 2 737.85 825.25 100.18 o 11 2 2 135.63 176.15 62.16 o -11 3 2 3020.14 2986.80 143.50 o -10 3 2 0.55 50.20 57.65 o -9 3 2 4478.25 4607.86 155.47 o -8 3 2 571.99 621.56 43.74 o -7 3 2 3237.00 3232.35 63.10 o -6 3 2 94.79 91.92 19.05 o -5 3 2 40087.48 39241.93 795.60 o -4 3 2 13061.60 12677.51 442.85 o -3 3 2 1053.72 1379.87 72.23 o -2 3 2 77.27 181.33 54.63 o -1 3 2 11251.57 11234.36 252.05 o 0 3 2 673.74 658.17 23.04 o 1 3 2 942.91 960.20 30.66 o 2 3 2 15.05 34.16 24.87 o 3 3 2 5627.71 5900.32 84.08 o 4 3 2 11271.66 11493.43 131.92 o 5 3 2 16935.73 17845.08 872.52 o 6 3 2 63.40 90.15 29.27 o 7 3 2 999.69 1089.75 61.89 o 8 3 2 1053.52 1078.70 67.80 o 9 3 2 2791.66 2767.33 90.93 o 10 3 2 158.95 40.36 64.86 o -11 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