#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2204604.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_2204604_Fobs loop_ _publ_author_name 'Czerwinski, Edmund W.' _publ_section_title ; Pentyltriphenylphosphonium bromide ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2393 _journal_page_last o2394 _journal_volume 60 _journal_year 2004 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.393 _cell_angle_gamma 90.000 _cell_length_a 11.6338 _cell_length_b 10.3522 _cell_length_c 17.2434 _exptl_crystal_F_000 856.00 _reflns_d_resolution_high 0.8291 _[local]_cod_data_source_file ac6135Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' pentyl in P 1 21/c 1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 283.67 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_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 1 0 0 2952.44 3152.08 55.21 o 2 0 0 9934.42 11094.96 588.97 o 3 0 0 49540.93 49688.90 2781.14 o 4 0 0 21872.18 23521.55 816.68 o 5 0 0 1714.06 1763.29 120.43 o 6 0 0 350.12 389.23 47.17 o 7 0 0 9278.54 9572.32 327.18 o 8 0 0 4742.35 4741.62 166.04 o 9 0 0 18.23 22.17 41.96 o 10 0 0 128.11 85.90 48.24 o 11 0 0 990.61 1017.14 83.32 o 12 0 0 4.19 68.11 69.87 o 13 0 0 380.40 428.84 100.69 o 1 1 0 3610.80 3507.99 137.56 o 2 1 0 6589.26 7435.02 210.92 o 3 1 0 5406.52 5508.87 325.39 o 4 1 0 748.84 815.12 43.83 o 5 1 0 9337.74 10683.34 675.45 o 6 1 0 3877.73 4306.19 250.27 o 7 1 0 450.35 454.68 36.32 o 8 1 0 242.18 232.71 27.56 o 9 1 0 864.66 839.52 45.59 o 10 1 0 3218.59 3279.77 81.25 o 11 1 0 301.70 285.08 48.48 o 12 1 0 272.28 271.61 65.00 o 13 1 0 1494.11 1506.59 82.84 o 0 2 0 2364.61 2724.54 268.78 o 1 2 0 0.31 4.42 8.45 o 2 2 0 2604.07 2694.49 53.50 o 3 2 0 84.78 113.27 10.87 o 4 2 0 814.28 820.02 38.98 o 5 2 0 1412.42 1624.02 93.44 o 6 2 0 190.73 203.07 20.92 o 7 2 0 2905.20 3034.96 102.98 o 8 2 0 508.48 545.19 34.91 o 9 2 0 464.65 373.39 51.23 o 10 2 0 408.74 443.81 50.53 o 11 2 0 163.14 151.25 49.96 o 12 2 0 0.12 6.18 62.15 o 13 2 0 67.19 43.97 55.70 o 1 3 0 269.09 293.87 35.26 o 2 3 0 2307.60 2617.81 86.69 o 3 3 0 506.55 485.20 20.20 o 4 3 0 251.24 315.64 27.50 o 5 3 0 245.32 219.50 22.90 o 6 3 0 3921.38 4246.51 161.85 o 7 3 0 1670.72 1562.48 53.43 o 8 3 0 288.59 274.71 33.75 o 9 3 0 1709.84 1548.34 166.76 o 10 3 0 299.94 256.29 50.24 o 11 3 0 331.65 256.77 68.64 o 12 3 0 34.26 12.60 78.09 o 13 3 0 28.04 14.82 58.05 o 0 4 0 760.24 713.76 146.06 o 1 4 0 4838.04 5146.81 168.69 o 2 4 0 219.05 231.64 16.23 o 3 4 0 3184.72 3105.05 69.08 o 4 4 0 9613.03 11178.69 951.22 o 5 4 0 363.11 321.93 28.12 o 6 4 0 64.71 46.70 22.35 o 7 4 0 1855.97 1847.40 74.61 o 8 4 0 1546.94 1467.40 151.06 o 9 4 0 1215.75 1097.02 187.41 o 10 4 0 44.49 30.13 47.53 o 11 4 0 1043.94 1240.16 138.93 o 12 4 0 1189.63 1259.82 118.91 o 1 5 0 5739.80 5426.89 586.16 o 2 5 0 12209.43 13300.66 568.98 o 3 5 0 1600.48 1552.41 99.15 o 4 5 0 103.39 107.10 26.35 o 5 5 0 3533.91 3224.11 150.95 o 6 5 0 4679.75 4840.50 207.90 o 7 5 0 51.46 65.72 31.33 o 8 5 0 8.33 16.92 36.01 o 9 5 0 2640.17 2507.93 324.80 o 10 5 0 647.78 708.00 73.86 o 11 5 0 27.37 -12.46 69.85 o 12 5 0 233.61 207.26 62.21 o 0 6 0 2234.41 1850.17 587.44 o 1 6 0 153.44 119.77 25.19 o 2 6 0 2.97 -4.89 22.60 o 3 6 0 108.95 120.13 26.75 o 4 6 0 847.02 857.32 73.19 o 5 6 0 92.31 109.67 31.76 o 6 6 0 1028.89 982.18 77.61 o 7 6 0 205.98 156.48 37.94 o 8 6 0 389.29 336.33 50.66 o 9 6 0 495.20 419.01 72.03 o 10 6 0 580.46 604.55 86.05 o 11 6 0 150.58 135.91 75.41 o 1 7 0 2319.64 2239.25 303.05 o 2 7 0 1063.89 977.63 108.74 o 3 7 0 3.49 -7.94 28.61 o 4 7 0 85.75 74.60 36.80 o 5 7 0 92.22 59.62 36.22 o 6 7 0 188.06 142.65 49.21 o 7 7 0 243.78 200.39 46.16 o 8 7 0 11.26 14.85 49.35 o 9 7 0 76.20 29.85 69.34 o 10 7 0 22.99 24.55 74.71 o 11 7 0 6.26 -17.20 66.86 o 0 8 0 714.91 715.98 66.67 o 1 8 0 1564.40 1435.19 87.67 o 2 8 0 564.20 441.82 56.32 o 3 8 0 2890.12 2581.48 362.45 o 4 8 0 4138.05 3461.56 692.99 o 5 8 0 502.62 407.52 89.72 o 6 8 0 479.84 354.93 88.63 o 7 8 0 861.84 685.89 168.16 o 8 8 0 1091.30 1260.40 108.40 o 9 8 0 733.37 753.60 121.95 o 10 8 0 16.71 21.34 69.87 o 1 9 0 5014.99 4632.33 164.91 o 2 9 0 4374.59 4117.87 165.45 o 3 9 0 17.54 23.22 50.47 o 4 9 0 8.85 -11.48 49.91 o 5 9 0 872.91 847.92 68.65 o 6 9 0 2611.93 2756.51 129.38 o 7 9 0 1012.42 1181.63 104.35 o 8 9 0 360.30 388.34 84.41 o 9 9 0 1146.50 1465.84 136.87 o 0 10 0 96.96 84.10 86.27 o 1 10 0 602.22 601.67 68.77 o 2 10 0 452.85 365.63 66.78 o 3 10 0 867.83 912.78 84.92 o 4 10 0 2674.24 3130.78 304.84 o 5 10 0 84.01 48.30 71.61 o 6 10 0 1009.84 1257.87 106.59 o 7 10 0 4.30 2.41 71.38 o 8 10 0 169.05 171.27 94.97 o 1 11 0 30.01 -17.17 88.49 o 2 11 0 374.31 161.53 107.12 o 3 11 0 245.50 201.06 89.97 o 4 11 0 40.78 7.21 82.24 o 5 11 0 771.52 856.51 97.83 o 6 11 0 23.13 -17.81 77.32 o 0 12 0 1303.51 1685.08 188.96 o 1 12 0 48.82 57.00 126.78 o 2 12 0 161.32 169.75 113.73 o 3 12 0 23.82 12.95 102.21 o -13 1 1 378.61 382.96 58.02 o -12 1 1 91.74 86.41 59.56 o -11 1 1 195.78 169.15 46.49 o -10 1 1 560.81 583.76 46.89 o -9 1 1 639.65 645.28 41.69 o -8 1 1 2095.01 2080.45 106.41 o -7 1 1 22.14 47.93 26.39 o -6 1 1 622.60 572.72 53.49 o -5 1 1 1972.27 1980.29 108.59 o -4 1 1 1676.84 1788.39 112.49 o -3 1 1 1954.94 2271.08 104.06 o -2 1 1 86.83 103.85 10.53 o -1 1 1 2706.39 3155.95 70.58 o 0 1 1 2566.68 2972.23 146.56 o 1 1 1 1012.23 1073.92 43.59 o 2 1 1 16.42 33.57 9.06 o 3 1 1 958.95 1022.81 53.27 o 4 1 1 191.45 180.34 25.74 o 5 1 1 1513.25 1738.80 128.08 o 6 1 1 945.36 885.43 43.15 o 7 1 1 1929.83 1849.60 76.04 o 8 1 1 605.13 569.47 47.95 o 9 1 1 1629.53 1681.54 62.47 o 10 1 1 1617.66 1600.79 60.60 o 11 1 1 487.71 479.39 51.71 o 12 1 1 0.29 18.80 52.94 o 13 1 1 304.93 246.23 56.92 o -13 2 1 309.66 247.67 56.28 o -12 2 1 297.94 314.17 65.80 o -11 2 1 722.70 755.04 60.87 o -10 2 1 2148.07 2314.20 83.42 o -9 2 1 374.40 374.55 39.03 o -8 2 1 2226.23 2447.89 87.24 o -7 2 1 710.38 744.44 35.59 o -6 2 1 3581.26 4033.76 288.76 o -5 2 1 852.51 1125.32 94.12 o -4 2 1 1020.97 939.38 27.74 o -3 2 1 21801.02 24248.16 730.29 o -2 2 1 4098.29 4154.37 120.16 o -1 2 1 2704.80 3208.48 163.66 o 0 2 1 955.28 1073.35 60.59 o 1 2 1 39930.73 42422.83 1035.44 o 2 2 1 7288.02 7666.64 196.65 o 3 2 1 82.32 110.59 11.92 o 4 2 1 11803.09 12256.49 339.79 o 5 2 1 17870.97 19101.13 526.72 o 6 2 1 39.59 28.79 17.94 o 7 2 1 1280.88 1209.05 43.78 o 8 2 1 1855.91 1711.69 163.09 o 9 2 1 353.20 397.18 45.90 o 10 2 1 1078.79 1071.11 61.76 o 11 2 1 2.60 -36.51 46.86 o 12 2 1 873.67 936.83 68.76 o 13 2 1 812.90 769.25 71.86 o -13 3 1 443.72 439.91 62.61 o -12 3 1 169.71 158.70 68.36 o -11 3 1 203.61 179.39 53.29 o -10 3 1 213.56 181.79 44.50 o -9 3 1 1670.55 1779.71 67.16 o -8 3 1 4962.16 5316.99 176.97 o -7 3 1 0.90 23.87 23.13 o -6 3 1 3666.19 3788.62 158.22 o -5 3 1 6191.91 6762.05 156.63 o -4 3 1 2748.83 3088.36 69.34 o -3 3 1 126.30 148.69 15.28 o -2 3 1 5813.75 6384.08 246.83 o -1 3 1 20115.40 22130.72 611.38 o 0 3 1 575.68 657.59 17.93 o 1 3 1 204.66 219.57 23.47 o 2 3 1 7438.62 7456.19 152.83 o 3 3 1 3230.20 3698.51 130.08 o 4 3 1 1383.01 1487.34 64.06 o 5 3 1 170.94 196.27 23.22 o 6 3 1 2126.10 2147.92 73.33 o 7 3 1 3503.35 3452.22 84.05 o 8 3 1 2967.04 2725.58 260.36 o 9 3 1 1044.54 980.43 86.24 o 10 3 1 3228.75 3369.46 101.89 o 11 3 1 741.90 797.44 107.57 o 12 3 1 166.92 175.15 60.97 o 13 3 1 180.24 160.01 84.16 o -13 4 1 35.56 20.41 56.12 o -12 4 1 18.20 39.76 80.85 o -11 4 1 824.70 849.27 91.30 o -10 4 1 259.61 194.68 46.43 o -9 4 1 2175.90 2161.09 77.35 o -8 4 1 162.47 150.68 34.26 o -7 4 1 371.60 369.64 32.28 o -6 4 1 68.07 83.31 23.90 o -5 4 1 1361.93 1441.22 52.30 o -4 4 1 89.05 80.33 21.72 o -3 4 1 2665.78 2733.09 85.14 o -2 4 1 2205.31 2612.87 165.57 o -1 4 1 1603.71 1847.19 110.12 o 0 4 1 568.96 614.78 71.95 o 1 4 1 323.19 438.78 34.18 o 2 4 1 315.37 324.66 20.79 o 3 4 1 2174.69 2226.19 45.70 o 4 4 1 4979.55 5195.76 181.45 o 5 4 1 2374.41 2313.71 98.86 o 6 4 1 0.64 7.50 21.99 o 7 4 1 930.30 874.26 86.90 o 8 4 1 261.45 206.99 51.07 o 9 4 1 14.59 0.87 39.50 o 10 4 1 297.27 345.64 57.95 o 11 4 1 87.93 58.79 84.34 o 12 4 1 444.53 493.69 68.10 o -12 5 1 244.24 243.19 93.45 o -11 5 1 0.48 -14.50 70.69 o -10 5 1 2011.57 1911.83 257.64 o -9 5 1 15.21 18.52 39.57 o -8 5 1 531.44 594.13 70.24 o -7 5 1 26.74 32.29 30.83 o -6 5 1 126.91 140.67 29.83 o -5 5 1 1482.35 1460.87 61.05 o -4 5 1 4650.17 4951.53 292.64 o -3 5 1 735.34 759.26 47.49 o -2 5 1 3635.17 3900.24 205.35 o -1 5 1 4102.64 5026.56 162.17 o 0 5 1 2.64 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3270.00 224.71 o 10 6 1 35.94 56.14 70.29 o 11 6 1 964.47 982.79 69.69 o -11 7 1 123.79 78.26 106.23 o -10 7 1 1563.01 1289.01 771.02 o -9 7 1 415.43 398.40 191.64 o -8 7 1 609.33 457.21 101.48 o -7 7 1 64.85 57.13 44.24 o -6 7 1 325.24 303.13 43.43 o -5 7 1 2762.94 2514.31 280.20 o -4 7 1 4367.79 3853.28 624.45 o -3 7 1 1889.20 1577.32 133.82 o -2 7 1 3764.14 3463.39 239.82 o -1 7 1 2551.67 2524.44 186.78 o 0 7 1 1047.89 1070.45 99.35 o 1 7 1 660.39 583.80 67.73 o 2 7 1 2532.83 2432.93 250.74 o 3 7 1 4596.07 3650.45 475.76 o 4 7 1 634.55 539.16 75.86 o 5 7 1 1777.43 1614.80 188.94 o 6 7 1 1896.79 1601.32 160.83 o 7 7 1 1073.47 1010.81 125.47 o 8 7 1 435.14 368.35 55.53 o 9 7 1 0.76 14.98 69.73 o 10 7 1 23.88 35.14 59.94 o 11 7 1 789.76 620.97 76.05 o -10 8 1 48.56 49.14 98.63 o -9 8 1 87.45 118.83 98.72 o -8 8 1 557.35 592.90 91.84 o -7 8 1 1022.54 944.58 298.49 o -6 8 1 436.12 383.83 73.61 o -5 8 1 1708.75 1602.79 244.72 o -4 8 1 536.32 540.65 100.42 o -3 8 1 304.84 203.54 43.38 o -2 8 1 136.81 95.46 38.32 o -1 8 1 34.84 6.17 31.20 o 0 8 1 1752.73 1687.31 67.74 o 1 8 1 2090.22 2070.31 84.61 o 2 8 1 408.05 423.98 49.34 o 3 8 1 2061.53 1744.86 276.87 o 4 8 1 23.31 -4.25 42.85 o 5 8 1 460.92 372.49 94.26 o 6 8 1 182.47 143.48 52.72 o 7 8 1 15.77 6.12 53.50 o 8 8 1 706.21 798.22 95.13 o 9 8 1 634.22 732.37 130.40 o 10 8 1 126.61 66.61 71.67 o -9 9 1 18.29 29.04 97.12 o -8 9 1 288.87 292.13 82.69 o -7 9 1 47.09 60.21 74.94 o -6 9 1 105.57 60.39 58.10 o -5 9 1 226.40 170.58 56.26 o -4 9 1 17.54 -18.11 52.68 o -3 9 1 0.00 24.21 52.13 o -2 9 1 230.99 120.12 45.03 o -1 9 1 97.06 -11.21 49.39 o 0 9 1 728.32 705.98 62.08 o 1 9 1 14.30 -29.60 44.26 o 2 9 1 100.96 64.18 46.34 o 3 9 1 636.10 605.32 62.31 o 4 9 1 6.54 -13.65 50.48 o 5 9 1 10.83 43.63 55.31 o 6 9 1 35.29 20.01 70.91 o 7 9 1 24.07 -4.38 66.71 o 8 9 1 4.85 34.97 76.71 o 9 9 1 23.35 -43.60 91.84 o -8 10 1 197.04 225.68 105.87 o -7 10 1 56.53 28.79 73.86 o -6 10 1 287.14 305.27 80.64 o -5 10 1 187.03 213.84 76.50 o -4 10 1 232.90 229.82 89.92 o -3 10 1 754.49 775.64 82.68 o -2 10 1 1069.16 960.87 84.42 o -1 10 1 133.80 103.34 59.94 o 0 10 1 521.86 508.94 64.97 o 1 10 1 321.66 309.38 63.42 o 2 10 1 672.32 669.91 71.70 o 3 10 1 1.73 0.90 63.40 o 4 10 1 437.92 591.70 92.90 o 5 10 1 1385.03 1627.00 119.45 o 6 10 1 160.92 161.52 74.87 o 7 10 1 173.84 242.66 82.98 o -6 11 1 538.65 631.42 87.59 o -5 11 1 1533.35 1971.10 126.60 o -4 11 1 1136.03 1011.93 516.17 o -3 11 1 9.17 23.14 96.94 o -2 11 1 2133.13 1986.26 155.28 o -1 11 1 2026.11 2103.59 166.58 o 0 11 1 603.45 616.24 100.44 o 1 11 1 421.90 434.72 100.07 o 2 11 1 821.09 884.31 126.96 o 3 11 1 1957.43 1728.20 868.72 o 4 11 1 487.28 621.12 90.26 o 5 11 1 207.07 229.86 85.07 o 6 11 1 1203.87 1527.41 122.80 o -3 12 1 280.04 289.29 107.93 o -2 12 1 460.81 537.66 120.97 o -1 12 1 24.52 -25.28 126.42 o 0 12 1 425.36 474.51 119.24 o 1 12 1 1232.01 1395.79 170.73 o 2 12 1 429.45 499.87 120.34 o 3 12 1 202.37 211.03 105.69 o -13 0 2 17.65 23.94 89.34 o -12 0 2 226.47 218.08 84.79 o -11 0 2 2144.59 2160.70 107.17 o -10 0 2 51.12 27.40 48.97 o -9 0 2 37.99 50.23 40.28 o -8 0 2 2.43 -9.42 33.79 o -7 0 2 1643.69 1430.92 72.50 o -6 0 2 7788.79 8590.14 738.46 o -5 0 2 1322.26 1517.44 112.66 o -4 0 2 12042.03 13111.12 1656.81 o -3 0 2 16414.25 17490.85 401.87 o -2 0 2 31.54 76.01 8.26 o -1 0 2 1447.92 1649.28 26.43 o 0 0 2 640.52 520.31 16.48 o 1 0 2 7209.84 7327.04 416.26 o 2 0 2 80470.91 72604.68 1368.76 o 3 0 2 4507.79 4173.23 233.81 o 4 0 2 7931.98 7553.31 812.48 o 5 0 2 9822.74 7878.53 1474.63 o 6 0 2 5020.82 4583.22 928.03 o 7 0 2 4140.65 4250.37 321.16 o 8 0 2 1904.87 1827.72 85.30 o 9 0 2 8049.34 8537.52 163.41 o 10 0 2 220.60 256.90 54.35 o 11 0 2 321.96 332.67 76.77 o 12 0 2 403.65 428.82 80.78 o 13 0 2 37.94 2.68 91.67 o -13 1 2 86.29 98.08 52.43 o -12 1 2 745.65 732.35 79.46 o -11 1 2 1285.92 1275.75 68.25 o -10 1 2 435.05 488.54 49.09 o -9 1 2 3839.96 4406.08 96.80 o -8 1 2 2705.10 2935.55 139.93 o -7 1 2 375.88 427.18 37.74 o -6 1 2 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