#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/09/2230941.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_2230941_Fobs loop_ _publ_author_name 'Peulecke, Normen' 'Peitz, Stephan' 'M\"uller, Bernd H.' 'Spannenberg, Anke' 'Rosenthal, Uwe' _publ_section_title ; (Isopropylamino)(methyl)diphenylphosphonium iodide ; _journal_coeditor_code YA2139 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1741 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.492 _cell_angle_gamma 90.000 _cell_length_a 9.0283 _cell_length_b 20.2810 _cell_length_c 9.2298 _exptl_crystal_F_000 768.00 _reflns_d_resolution_high 0.7596 _[local]_cod_data_source_file ya2139Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ks1131m in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 253.39 _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+1/2' '-x, -y, -z' 'x-1/2, -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 1051.66 1105.12 32.64 o 4 0 0 16147.58 15993.04 138.25 o 6 0 0 3986.59 3903.04 29.79 o 8 0 0 3941.80 3946.47 83.92 o 10 0 0 1908.87 2049.29 58.65 o 1 1 0 376.53 498.58 19.23 o 2 1 0 33438.98 32746.46 347.61 o 3 1 0 2066.97 2241.11 20.75 o 4 1 0 607.19 575.44 14.21 o 5 1 0 6800.25 6992.01 33.35 o 6 1 0 6542.08 6431.60 35.99 o 7 1 0 1547.75 1558.49 16.03 o 8 1 0 1723.86 1710.65 18.96 o 9 1 0 831.39 836.20 15.07 o 10 1 0 59.38 60.00 13.51 o 11 1 0 628.71 610.16 17.30 o 0 2 0 1018.14 1247.63 56.78 o 1 2 0 1236.72 1295.23 24.82 o 2 2 0 379.65 373.29 15.23 o 3 2 0 19253.78 19525.89 68.59 o 4 2 0 4468.31 4510.38 24.66 o 5 2 0 417.58 400.74 12.17 o 6 2 0 992.29 964.94 14.73 o 7 2 0 6612.94 6560.64 41.33 o 8 2 0 212.63 191.40 12.27 o 9 2 0 963.77 973.10 15.38 o 10 2 0 210.60 234.07 15.92 o 11 2 0 2145.85 2107.46 24.38 o 1 3 0 19174.81 20104.54 138.90 o 2 3 0 2911.36 3219.39 27.49 o 3 3 0 1551.05 1629.28 18.43 o 4 3 0 114.39 130.14 11.32 o 5 3 0 12374.83 12125.05 82.65 o 6 3 0 307.34 338.50 12.03 o 7 3 0 1018.09 980.04 14.54 o 8 3 0 371.49 379.85 12.61 o 9 3 0 6982.75 7136.50 54.08 o 10 3 0 5.21 2.61 13.97 o 11 3 0 563.51 546.36 17.71 o 0 4 0 8178.56 8762.44 80.82 o 1 4 0 11476.50 12430.45 62.67 o 2 4 0 294.72 297.15 13.83 o 3 4 0 16461.40 16398.91 71.72 o 4 4 0 8054.00 8012.90 33.14 o 5 4 0 1.28 2.43 10.98 o 6 4 0 580.52 604.04 13.22 o 7 4 0 5917.85 5870.59 43.58 o 8 4 0 394.75 399.20 12.58 o 9 4 0 515.25 488.82 15.01 o 10 4 0 165.20 179.90 15.21 o 11 4 0 758.16 785.79 18.87 o 1 5 0 3063.59 3140.22 29.51 o 2 5 0 22212.67 22148.87 79.99 o 3 5 0 2919.81 3044.72 29.73 o 4 5 0 3102.18 3240.96 21.53 o 5 5 0 5630.75 5812.34 44.77 o 6 5 0 4713.63 4650.23 37.61 o 7 5 0 88.24 99.86 11.15 o 8 5 0 2801.52 2839.68 19.98 o 9 5 0 146.00 155.53 14.23 o 10 5 0 7.46 8.94 15.13 o 11 5 0 358.70 338.24 18.77 o 0 6 0 45839.35 42117.17 344.89 o 1 6 0 13.12 60.21 12.70 o 2 6 0 660.59 687.69 15.33 o 3 6 0 22.07 52.68 10.23 o 4 6 0 5952.07 5512.96 37.89 o 5 6 0 424.35 405.01 12.06 o 6 6 0 4631.06 4514.29 34.96 o 7 6 0 58.61 72.68 11.15 o 8 6 0 1579.37 1632.52 19.73 o 9 6 0 62.53 56.41 15.10 o 10 6 0 3170.65 3318.17 61.72 o 11 6 0 74.65 83.69 16.69 o 1 7 0 4316.55 4614.98 30.67 o 2 7 0 6147.55 6100.64 36.00 o 3 7 0 2909.88 3274.00 21.69 o 4 7 0 4423.87 4299.95 32.41 o 5 7 0 6266.56 6442.71 26.08 o 6 7 0 2116.76 2036.59 17.30 o 7 7 0 66.81 63.36 12.63 o 8 7 0 5958.90 6140.28 65.15 o 9 7 0 2052.86 2127.20 23.76 o 10 7 0 598.09 591.62 16.98 o 11 7 0 168.39 176.30 15.75 o 0 8 0 5214.52 5350.42 48.07 o 1 8 0 5067.14 5112.33 40.06 o 2 8 0 192.94 217.81 12.13 o 3 8 0 11819.01 11709.38 99.58 o 4 8 0 338.09 389.42 12.84 o 5 8 0 0.39 13.73 10.82 o 6 8 0 4475.92 4294.13 26.74 o 7 8 0 4477.33 4449.95 52.49 o 8 8 0 304.91 292.39 12.55 o 9 8 0 184.22 196.09 17.86 o 10 8 0 1192.07 1236.11 28.08 o 11 8 0 611.93 614.30 19.32 o 1 9 0 14744.46 14497.49 127.89 o 2 9 0 174.67 176.63 11.46 o 3 9 0 6242.30 6197.67 42.46 o 4 9 0 2.76 8.61 9.79 o 5 9 0 8056.67 7833.72 64.41 o 6 9 0 321.37 319.20 12.84 o 7 9 0 22.10 29.79 11.85 o 8 9 0 443.74 424.12 14.01 o 9 9 0 751.61 778.72 16.46 o 10 9 0 78.26 100.00 16.52 o 11 9 0 831.10 763.55 33.72 o 0 10 0 10875.43 11069.56 61.59 o 1 10 0 12205.72 12257.30 92.52 o 2 10 0 1766.71 1836.81 18.26 o 3 10 0 12733.45 12405.66 136.31 o 4 10 0 6449.20 6675.50 67.29 o 5 10 0 2570.02 2561.22 18.76 o 6 10 0 94.16 101.18 12.02 o 7 10 0 2854.83 2813.12 22.19 o 8 10 0 286.98 279.82 13.68 o 9 10 0 19.11 33.49 14.41 o 10 10 0 787.56 798.79 18.87 o 11 10 0 334.52 258.12 49.09 o 1 11 0 5119.22 5007.07 55.36 o 2 11 0 7393.21 7552.72 67.33 o 3 11 0 1864.24 1795.04 17.04 o 4 11 0 2277.36 2194.62 18.06 o 5 11 0 1708.64 1706.93 19.17 o 6 11 0 3208.09 3277.03 30.27 o 7 11 0 206.06 197.47 13.30 o 8 11 0 3579.67 3576.18 31.57 o 9 11 0 196.78 198.66 14.83 o 10 11 0 128.61 147.47 19.30 o 0 12 0 5406.91 4992.52 41.28 o 1 12 0 125.41 130.13 13.89 o 2 12 0 3276.50 3311.95 22.69 o 3 12 0 8.18 10.62 11.22 o 4 12 0 4178.06 4070.58 34.25 o 5 12 0 297.17 304.68 11.83 o 6 12 0 5237.05 5154.01 67.42 o 7 12 0 109.24 132.60 12.37 o 8 12 0 367.81 416.87 14.95 o 9 12 0 25.16 22.33 16.05 o 10 12 0 2608.56 2590.34 60.24 o 1 13 0 2288.71 2293.50 20.98 o 2 13 0 4287.64 4213.58 42.54 o 3 13 0 1154.37 1149.53 17.05 o 4 13 0 4154.05 4000.14 36.89 o 5 13 0 2075.24 2018.53 17.63 o 6 13 0 1326.01 1339.52 16.91 o 7 13 0 7.98 21.07 11.31 o 8 13 0 2044.60 2142.81 17.02 o 9 13 0 477.61 462.43 16.37 o 10 13 0 36.11 47.18 17.69 o 0 14 0 1721.98 1693.29 26.38 o 1 14 0 6160.40 6031.82 31.00 o 2 14 0 54.61 62.29 13.16 o 3 14 0 5306.92 5216.70 42.50 o 4 14 0 253.64 254.12 12.85 o 5 14 0 639.54 619.69 13.77 o 6 14 0 973.08 953.30 13.82 o 7 14 0 2407.02 2439.65 25.77 o 8 14 0 127.85 130.58 14.47 o 9 14 0 17.52 19.61 14.37 o 10 14 0 266.09 221.20 18.56 o 1 15 0 7899.36 7591.15 89.97 o 2 15 0 316.63 298.73 13.78 o 3 15 0 2938.48 2923.64 20.85 o 4 15 0 256.09 277.28 12.84 o 5 15 0 4642.54 4532.73 37.47 o 6 15 0 29.38 30.35 12.13 o 7 15 0 0.19 13.12 12.37 o 8 15 0 0.20 10.94 14.63 o 9 15 0 1181.76 1162.90 24.34 o 0 16 0 460.29 488.94 25.64 o 1 16 0 866.79 823.00 15.81 o 2 16 0 316.78 314.42 13.43 o 3 16 0 7150.81 7053.61 37.12 o 4 16 0 367.65 401.35 13.20 o 5 16 0 165.02 168.55 13.00 o 6 16 0 881.60 870.99 14.99 o 7 16 0 1674.85 1692.93 20.80 o 8 16 0 28.05 23.57 13.82 o 9 16 0 255.25 260.85 16.89 o 1 17 0 52.82 45.03 14.03 o 2 17 0 3425.67 3477.04 23.40 o 3 17 0 193.52 203.83 13.57 o 4 17 0 2286.68 2234.30 19.66 o 5 17 0 661.26 635.73 13.88 o 6 17 0 1908.06 1891.14 17.54 o 7 17 0 217.89 240.24 14.45 o 8 17 0 2322.04 2312.28 35.19 o 9 17 0 217.15 199.53 16.97 o 0 18 0 5272.13 5242.56 40.97 o 1 18 0 85.91 91.37 16.60 o 2 18 0 933.52 920.29 18.56 o 3 18 0 609.55 603.58 13.98 o 4 18 0 3090.59 3063.13 21.63 o 5 18 0 320.19 318.73 13.36 o 6 18 0 1152.44 1171.85 16.91 o 7 18 0 23.54 27.74 13.08 o 8 18 0 525.65 488.71 15.93 o 1 19 0 592.92 616.22 17.40 o 2 19 0 3787.57 3838.57 37.91 o 3 19 0 1341.87 1321.99 17.46 o 4 19 0 343.39 334.10 15.12 o 5 19 0 339.18 402.29 15.54 o 6 19 0 1028.72 1075.32 16.36 o 7 19 0 4.44 12.95 14.54 o 8 19 0 121.83 109.53 16.68 o 0 20 0 628.29 637.59 26.61 o 1 20 0 2698.68 2740.41 34.31 o 2 20 0 64.62 58.57 14.73 o 3 20 0 2166.54 2204.55 20.26 o 4 20 0 1980.21 2015.73 21.21 o 5 20 0 93.04 114.66 14.58 o 6 20 0 58.59 58.65 14.51 o 7 20 0 1361.32 1284.42 19.19 o 1 21 0 2577.64 2603.49 26.50 o 2 21 0 95.10 110.91 16.34 o 3 21 0 84.59 88.52 15.53 o 4 21 0 133.34 146.98 14.04 o 5 21 0 2272.42 2334.62 52.92 o 6 21 0 43.97 48.12 16.36 o 7 21 0 62.82 68.31 15.53 o 0 22 0 726.67 739.27 26.73 o 1 22 0 228.01 245.75 18.77 o 2 22 0 111.89 111.21 14.11 o 3 22 0 997.24 1107.76 19.82 o 4 22 0 539.57 538.05 16.54 o 5 22 0 21.21 17.77 17.00 o 6 22 0 468.10 458.78 17.88 o 1 23 0 109.91 101.94 16.69 o 2 23 0 2046.71 2126.72 26.01 o 3 23 0 10.92 16.62 14.72 o 4 23 0 222.48 243.60 18.93 o 5 23 0 418.86 394.36 17.52 o 6 23 0 597.94 530.09 37.41 o 0 24 0 2121.55 2228.68 76.03 o 1 24 0 25.76 39.45 16.99 o 2 24 0 125.30 136.60 19.74 o 3 24 0 39.79 55.37 16.03 o 4 24 0 1539.98 1482.39 19.96 o 5 24 0 30.33 35.69 16.73 o 1 25 0 270.88 268.37 16.03 o 2 25 0 1932.33 1829.41 34.52 o 3 25 0 88.80 91.05 18.36 o 4 25 0 110.41 108.29 17.87 o 0 26 0 220.55 189.98 29.31 o 1 26 0 230.95 211.01 16.50 o 2 26 0 72.91 64.63 21.34 o -11 0 1 3349.94 3115.79 81.45 o -9 0 1 1240.36 1221.01 25.58 o -7 0 1 4093.44 4237.85 69.61 o -5 0 1 5671.42 5747.72 46.93 o -3 0 1 39652.22 39951.14 311.15 o -1 0 1 5459.85 6297.73 96.27 o 1 0 1 5242.24 5534.26 48.29 o 3 0 1 25632.65 24884.86 144.95 o 5 0 1 6601.63 6380.32 34.58 o 7 0 1 10055.55 10041.45 81.51 o 9 0 1 4153.24 4201.60 75.92 o 11 0 1 616.17 624.31 23.39 o -11 1 1 280.84 285.27 18.65 o -10 1 1 1244.85 1280.89 19.38 o -9 1 1 3353.82 3420.95 31.63 o -8 1 1 126.06 123.30 11.59 o -7 1 1 921.36 965.00 16.02 o -6 1 1 6822.59 6660.88 29.60 o -5 1 1 7336.44 7611.15 51.65 o -4 1 1 33.04 49.71 10.87 o -3 1 1 1239.80 1177.14 19.72 o -2 1 1 42603.04 42440.63 388.66 o -1 1 1 1629.13 1747.85 24.97 o 0 1 1 447.94 530.47 15.41 o 1 1 1 14266.81 16025.21 83.67 o 2 1 1 25473.55 26639.61 187.88 o 3 1 1 4324.73 4448.35 24.09 o 4 1 1 2821.60 2838.30 18.44 o 5 1 1 12992.25 12787.40 50.97 o 6 1 1 4.24 17.71 9.49 o 7 1 1 3648.90 3502.82 22.29 o 8 1 1 1743.93 1790.26 27.70 o 9 1 1 980.44 1015.52 14.62 o 10 1 1 37.74 51.32 12.94 o 11 1 1 1561.85 1557.97 30.28 o -11 2 1 989.30 956.70 17.82 o -10 2 1 48.05 61.38 13.24 o -9 2 1 516.58 533.15 15.10 o -8 2 1 6520.58 6384.71 56.56 o -7 2 1 2165.83 2179.70 18.36 o -6 2 1 360.60 369.51 13.53 o -5 2 1 958.56 888.88 15.42 o -4 2 1 17468.39 17291.70 83.35 o -3 2 1 1644.92 1654.63 21.46 o -2 2 1 3722.05 4009.47 61.71 o -1 2 1 5855.72 6519.91 43.67 o 0 2 1 18832.12 20635.82 70.87 o 1 2 1 1737.34 1847.00 20.75 o 2 2 1 6932.23 7452.85 45.60 o 3 2 1 6679.25 6818.72 44.52 o 4 2 1 3493.78 3609.47 26.45 o 5 2 1 373.59 359.12 10.07 o 6 2 1 1983.27 1912.89 15.57 o 7 2 1 404.72 396.95 10.91 o 8 2 1 147.33 153.99 11.06 o 9 2 1 938.07 932.34 14.63 o 10 2 1 994.66 1029.12 15.07 o 11 2 1 288.75 282.99 15.25 o -11 3 1 43.03 60.33 16.62 o -10 3 1 1519.71 1454.11 20.54 o -9 3 1 1.84 15.10 13.93 o -8 3 1 1124.78 1083.71 15.77 o -7 3 1 61.98 71.59 11.95 o -6 3 1 15149.31 14493.12 123.88 o -5 3 1 1415.09 1508.41 18.92 o -4 3 1 4126.47 4552.67 28.06 o -3 3 1 417.58 468.53 15.28 o -2 3 1 39636.73 39306.51 334.71 o -1 3 1 10919.55 11536.91 52.00 o 0 3 1 1256.22 1420.80 20.34 o 1 3 1 2959.68 3170.80 25.10 o 2 3 1 9195.34 9471.29 36.01 o 3 3 1 809.74 910.73 13.68 o 4 3 1 14697.00 14524.83 62.75 o 5 3 1 153.32 153.47 10.15 o 6 3 1 731.07 755.21 12.72 o 7 3 1 4.35 13.79 10.31 o 8 3 1 3612.08 3550.42 31.89 o 9 3 1 113.74 115.20 12.54 o 10 3 1 952.52 989.56 16.37 o 11 3 1 0.38 6.67 13.98 o -11 4 1 1137.14 1135.67 20.33 o -10 4 1 997.18 1008.04 19.01 o -9 4 1 5.09 11.25 13.75 o -8 4 1 2586.66 2480.22 45.23 o -7 4 1 811.58 807.70 15.62 o -6 4 1 225.53 218.39 13.56 o -5 4 1 111.98 106.59 12.48 o -4 4 1 16435.06 16342.58 136.04 o -3 4 1 5.60 8.55 12.09 o -2 4 1 732.81 706.77 16.89 o -1 4 1 26849.77 27480.17 172.64 o 0 4 1 26010.00 26484.45 174.01 o 1 4 1 436.50 446.39 13.52 o 2 4 1 28803.04 29292.32 159.30 o 3 4 1 11073.94 11033.44 47.78 o 4 4 1 1220.60 1121.38 14.29 o 5 4 1 2136.00 2086.46 15.91 o 6 4 1 9054.60 8946.43 75.33 o 7 4 1 3094.48 3033.31 26.51 o 8 4 1 15.34 20.84 11.98 o 9 4 1 296.60 309.48 13.68 o 10 4 1 2106.50 2148.91 18.33 o 11 4 1 407.27 395.68 14.89 o -11 5 1 224.75 236.13 16.89 o -10 5 1 236.04 226.19 17.33 o -9 5 1 2457.26 2515.15 27.16 o -8 5 1 530.63 542.92 14.14 o -7 5 1 416.17 428.69 15.18 o -6 5 1 837.13 792.79 15.60 o -5 5 1 6312.86 6459.67 50.95 o -4 5 1 2.05 5.46 12.63 o -3 5 1 7892.36 8109.81 45.34 o -2 5 1 720.39 788.29 16.77 o -1 5 1 207.90 281.13 14.41 o 0 5 1 6410.94 6822.25 36.77 o 1 5 1 23872.53 24698.97 114.13 o 2 5 1 5502.55 5724.65 27.76 o 3 5 1 209.41 177.00 10.24 o 4 5 1 4089.46 3847.54 29.41 o 5 5 1 14396.71 14174.18 79.10 o 6 5 1 7.19 17.02 11.29 o 7 5 1 3454.16 3396.85 23.34 o 8 5 1 2198.67 2189.15 27.74 o 9 5 1 1183.20 1175.10 16.21 o 10 5 1 63.72 67.42 13.24 o 11 5 1 507.27 497.42 16.92 o -11 6 1 2122.82 2112.90 32.79 o -10 6 1 210.07 232.17 13.82 o -9 6 1 157.77 151.88 16.31 o -8 6 1 217.63 231.25 13.88 o -7 6 1 4488.22 4527.20 41.07 o -6 6 1 13.65 16.18 11.07 o -5 6 1 10702.73 11044.69 87.97 o -4 6 1 1454.54 1469.50 16.93 o -3 6 1 13631.93 14123.67 64.63 o -2 6 1 2740.57 2977.22 29.60 o -1 6 1 33791.79 32441.81 219.13 o 0 6 1 576.51 584.24 13.60 o 1 6 1 46.24 65.97 10.75 o 2 6 1 217.02 210.64 10.76 o 3 6 1 23742.26 23381.26 103.44 o 4 6 1 229.77 235.93 10.83 o 5 6 1 792.26 737.69 13.01 o 6 6 1 823.56 820.66 13.34 o 7 6 1 5263.30 5251.34 50.83 o 8 6 1 509.98 528.65 13.65 o 9 6 1 2573.13 2613.76 20.23 o 10 6 1 72.05 82.78 15.08 o 11 6 1 386.46 371.27 17.49 o -11 7 1 1.83 6.50 17.82 o -10 7 1 607.54 638.95 18.38 o -9 7 1 2209.44 2244.51 21.05 o -8 7 1 122.69 132.63 13.01 o -7 7 1 2404.83 2477.21 31.67 o -6 7 1 5291.81 5116.99 31.87 o -5 7 1 5131.33 5008.28 29.29 o -4 7 1 12.34 18.03 10.97 o -3 7 1 11390.78 11356.28 90.03 o -2 7 1 5339.29 5051.62 42.16 o -1 7 1 1912.21 1984.81 21.04 o 0 7 1 497.09 598.24 15.08 o 1 7 1 19317.23 19093.42 83.81 o 2 7 1 5116.09 5209.45 25.56 o 3 7 1 529.54 594.19 12.69 o 4 7 1 280.58 257.35 10.36 o 5 7 1 7286.66 7321.80 58.68 o 6 7 1 30.72 39.02 10.19 o 7 7 1 659.52 648.81 12.60 o 8 7 1 703.45 753.47 14.61 o 9 7 1 2.65 5.19 12.77 o 10 7 1 128.54 147.40 15.74 o 11 7 1 1811.22 1689.22 38.15 o -11 8 1 19.18 29.97 16.23 o -10 8 1 582.91 611.46 17.11 o -9 8 1 165.49 183.05 15.59 o -8 8 1 3295.03 3369.77 38.68 o -7 8 1 612.80 597.24 15.67 o -6 8 1 918.03 936.44 16.45 o -5 8 1 2740.36 2600.71 21.91 o -4 8 1 8940.74 8561.53 46.42 o -3 8 1 5270.31 5244.76 27.42 o -2 8 1 1404.64 1488.10 17.61 o -1 8 1 739.12 625.15 15.28 o 0 8 1 10681.06 10588.89 66.83 o 1 8 1 29.64 26.61 10.69 o 2 8 1 10556.57 10350.28 35.52 o 3 8 1 4040.16 4106.73 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