#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:12:56 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180983 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/63/2206320.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_2206320_Fobs loop_ _publ_author_name 'Czerwinski, Edmund W.' _publ_section_title ; Butyltriphenylphosphonium bromide ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2272 _journal_page_last o2273 _journal_volume 61 _journal_year 2005 _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 104.058 _cell_angle_gamma 90.000 _cell_length_a 11.1332 _cell_length_b 10.0822 _cell_length_c 17.4142 _exptl_crystal_F_000 824.00 _reflns_d_resolution_high 0.8299 _cod_data_source_file ww6397Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' butyl 0mt.spin in P 1 21/c 1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 277.37 _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 2 0 0 3011.07 3059.85 160.03 o 3 0 0 44098.69 40150.10 1271.46 o 4 0 0 13067.43 13316.72 548.18 o 5 0 0 3683.69 3559.01 75.71 o 6 0 0 1352.74 1532.84 35.65 o 7 0 0 3535.69 3666.92 65.49 o 8 0 0 3578.71 3674.74 51.66 o 9 0 0 56.30 67.40 15.94 o 10 0 0 644.13 668.47 25.01 o 11 0 0 0.10 11.60 12.29 o 12 0 0 197.05 197.13 16.45 o 1 1 0 5020.42 5049.20 219.84 o 2 1 0 9919.28 10073.23 212.89 o 3 1 0 8840.28 8662.61 236.20 o 4 1 0 60.27 78.75 5.65 o 5 1 0 8303.34 8921.43 199.48 o 6 1 0 492.16 434.53 15.70 o 7 1 0 2181.89 2268.49 42.85 o 8 1 0 95.85 95.48 8.82 o 9 1 0 225.96 230.66 11.94 o 10 1 0 3360.93 3264.96 74.22 o 11 1 0 492.03 462.00 19.81 o 12 1 0 18.69 11.74 9.30 o 0 2 0 338.86 540.47 20.18 o 1 2 0 0.22 3.82 2.86 o 2 2 0 1816.42 1990.42 19.68 o 3 2 0 267.85 279.12 9.15 o 4 2 0 967.08 1060.22 37.54 o 5 2 0 1466.95 1558.20 45.40 o 6 2 0 477.21 528.12 21.25 o 7 2 0 841.57 839.60 19.66 o 8 2 0 0.45 3.91 6.10 o 9 2 0 192.34 211.57 10.67 o 10 2 0 0.21 -2.39 7.16 o 11 2 0 88.10 84.73 11.82 o 12 2 0 0.09 7.10 10.50 o 1 3 0 1308.48 1311.63 18.46 o 2 3 0 3143.84 3374.98 32.78 o 3 3 0 1226.93 1283.15 33.31 o 4 3 0 1941.62 2073.99 67.56 o 5 3 0 1214.41 1247.82 48.46 o 6 3 0 4942.96 4919.62 126.54 o 7 3 0 1961.82 1958.77 37.55 o 8 3 0 6.58 23.50 7.29 o 9 3 0 353.33 353.20 14.68 o 10 3 0 1422.55 1442.56 67.55 o 11 3 0 569.09 630.30 81.09 o 12 3 0 134.06 129.80 13.40 o 0 4 0 2087.96 2847.03 108.20 o 1 4 0 4325.21 4242.51 69.05 o 2 4 0 599.04 648.96 13.74 o 3 4 0 2514.10 2502.70 55.47 o 4 4 0 6611.59 7018.53 201.94 o 5 4 0 3450.41 3218.02 105.73 o 6 4 0 499.45 541.41 16.05 o 7 4 0 1245.38 1260.57 37.77 o 8 4 0 3717.80 3724.20 76.87 o 9 4 0 2001.69 2008.03 86.45 o 10 4 0 73.39 74.16 11.54 o 11 4 0 389.85 424.61 48.21 o 12 4 0 918.69 827.73 22.50 o 1 5 0 3429.75 3493.05 71.54 o 2 5 0 8786.31 9524.60 241.24 o 3 5 0 3422.81 3564.04 46.00 o 4 5 0 0.18 3.71 6.42 o 5 5 0 3076.50 3095.51 110.19 o 6 5 0 3019.12 2972.93 70.16 o 7 5 0 237.54 247.11 12.46 o 8 5 0 1.41 6.25 8.13 o 9 5 0 719.04 704.38 31.40 o 10 5 0 159.40 176.36 14.61 o 11 5 0 117.62 144.16 20.87 o 0 6 0 2115.19 2770.91 49.99 o 1 6 0 69.27 77.62 9.89 o 2 6 0 1.03 3.78 7.34 o 3 6 0 10.41 7.33 6.83 o 4 6 0 136.17 144.29 9.82 o 5 6 0 211.41 233.97 11.92 o 6 6 0 2458.21 2454.10 62.29 o 7 6 0 250.63 272.21 13.68 o 8 6 0 101.02 98.93 10.23 o 9 6 0 894.32 930.61 35.75 o 10 6 0 233.51 222.05 28.48 o 11 6 0 80.50 60.98 9.87 o 1 7 0 3298.89 3304.26 117.91 o 2 7 0 2808.56 2796.40 61.90 o 3 7 0 26.04 36.61 9.30 o 4 7 0 188.11 193.27 11.92 o 5 7 0 15.10 54.36 11.08 o 6 7 0 1255.89 1153.88 29.63 o 7 7 0 94.67 75.84 10.32 o 8 7 0 57.52 73.06 11.57 o 9 7 0 11.06 11.29 8.93 o 10 7 0 21.40 25.41 12.26 o 0 8 0 876.88 1062.27 51.76 o 1 8 0 2812.06 2897.07 83.88 o 2 8 0 746.28 695.60 28.06 o 3 8 0 2779.08 2665.81 66.52 o 4 8 0 5231.69 5006.76 179.00 o 5 8 0 756.57 709.46 27.85 o 6 8 0 2.64 13.69 9.82 o 7 8 0 328.26 348.06 17.53 o 8 8 0 1378.96 1531.66 57.94 o 9 8 0 2162.17 2271.71 213.63 o 1 9 0 6431.72 6038.26 262.16 o 2 9 0 2337.93 2116.71 75.12 o 3 9 0 107.65 107.09 27.96 o 4 9 0 44.25 35.17 15.05 o 5 9 0 234.01 217.66 45.42 o 6 9 0 2895.13 2957.96 397.16 o 7 9 0 1025.08 1133.36 154.60 o 8 9 0 51.18 66.49 18.67 o 0 10 0 28.00 8.93 37.12 o 1 10 0 723.39 643.59 57.04 o 2 10 0 225.72 212.67 40.48 o 3 10 0 749.85 755.16 53.26 o 4 10 0 1853.19 1851.19 72.99 o 5 10 0 65.23 77.80 24.57 o 6 10 0 332.30 283.43 135.66 o 7 10 0 72.39 53.46 16.48 o 1 11 0 75.28 21.90 34.30 o 2 11 0 1031.59 869.09 57.92 o 3 11 0 564.75 600.94 48.88 o 4 11 0 142.39 132.85 29.80 o 5 11 0 464.41 487.69 35.33 o -13 1 1 618.35 538.71 25.87 o -12 1 1 56.70 67.55 10.41 o -11 1 1 28.00 27.99 8.67 o -10 1 1 1440.34 1460.34 33.22 o -9 1 1 647.11 664.10 17.47 o -8 1 1 538.87 534.02 15.13 o -7 1 1 84.54 140.77 8.34 o -6 1 1 3123.73 3310.64 114.19 o -5 1 1 903.47 833.59 27.71 o -4 1 1 918.81 988.77 23.39 o -3 1 1 172.39 194.51 6.95 o -2 1 1 109.95 110.10 5.06 o -1 1 1 1383.53 1621.53 53.07 o 0 1 1 2904.53 2861.92 44.74 o 1 1 1 500.47 554.98 25.83 o 2 1 1 734.10 694.58 21.25 o 3 1 1 969.27 972.54 23.18 o 4 1 1 397.62 432.05 13.87 o 5 1 1 316.85 387.84 13.57 o 6 1 1 1280.24 1688.54 74.10 o 7 1 1 4583.70 4763.93 58.66 o 8 1 1 322.26 311.48 11.89 o 9 1 1 437.80 442.56 15.17 o 10 1 1 736.52 742.58 18.57 o 11 1 1 663.70 646.60 18.88 o 12 1 1 344.80 285.82 50.68 o -12 2 1 452.86 455.90 19.98 o -11 2 1 298.67 289.13 17.29 o -10 2 1 458.56 435.68 16.98 o -9 2 1 1401.25 1439.95 22.32 o -8 2 1 4467.50 4518.26 62.20 o -7 2 1 733.16 3414.28 638.37 o -6 2 1 700.70 756.06 30.89 o -5 2 1 2637.78 2933.41 115.51 o -4 2 1 3490.66 3364.86 70.29 o -3 2 1 16088.94 15760.71 591.44 o -2 2 1 2392.24 2491.11 71.05 o -1 2 1 3425.65 3881.57 95.07 o 0 2 1 1059.49 1121.24 10.76 o 1 2 1 42079.26 35719.94 817.90 o 2 2 1 9694.59 9614.91 325.31 o 3 2 1 108.84 165.48 8.88 o 4 2 1 10822.55 10582.82 382.21 o 5 2 1 14691.19 14820.50 467.61 o 6 2 1 530.89 513.06 15.19 o 7 2 1 49.84 54.57 6.58 o 8 2 1 29.95 35.93 7.17 o 9 2 1 4234.03 4294.85 124.53 o 10 2 1 2197.73 2297.96 103.80 o 11 2 1 87.52 78.92 16.07 o 12 2 1 1121.06 1066.63 26.51 o -12 3 1 115.95 124.84 17.93 o -11 3 1 1478.35 1669.65 169.52 o -10 3 1 791.00 787.21 32.18 o -9 3 1 38.19 47.46 9.20 o -8 3 1 771.51 741.06 16.24 o -7 3 1 26.07 37.84 6.41 o -6 3 1 5247.01 5003.57 114.06 o -5 3 1 5121.13 4912.56 171.38 o -4 3 1 762.47 825.29 16.65 o -3 3 1 1120.01 1187.53 25.60 o -2 3 1 3888.53 4062.08 56.53 o -1 3 1 16405.94 15952.09 715.25 o 0 3 1 968.49 969.85 12.06 o 1 3 1 114.08 119.96 5.16 o 2 3 1 6455.73 6674.13 74.41 o 3 3 1 794.61 765.20 27.92 o 4 3 1 3965.70 4253.30 162.39 o 5 3 1 1572.59 1569.45 64.07 o 6 3 1 1258.33 1355.84 28.21 o 7 3 1 6153.28 6023.45 128.87 o 8 3 1 3806.99 3833.79 81.43 o 9 3 1 2390.97 2330.07 86.65 o 10 3 1 273.19 308.83 33.76 o 11 3 1 376.08 348.13 20.14 o 12 3 1 72.36 75.51 11.48 o -12 4 1 13.20 29.35 12.15 o -11 4 1 1.38 3.10 9.36 o -10 4 1 619.60 635.75 22.48 o -9 4 1 763.60 745.96 18.13 o -8 4 1 2295.62 2264.69 44.18 o -7 4 1 838.27 1012.38 29.18 o -6 4 1 296.81 318.38 11.11 o -5 4 1 705.54 685.70 20.67 o -4 4 1 1.08 5.12 6.92 o -3 4 1 837.59 775.65 17.02 o -2 4 1 1567.19 1765.34 43.37 o -1 4 1 1307.32 1372.81 32.72 o 0 4 1 0.18 2.84 3.36 o 1 4 1 225.36 277.62 8.74 o 2 4 1 342.70 347.83 11.09 o 3 4 1 2087.40 2131.96 31.58 o 4 4 1 3916.92 4126.72 128.05 o 5 4 1 610.73 531.51 13.04 o 7 4 1 465.02 463.88 15.42 o 8 4 1 182.46 177.19 12.07 o 9 4 1 0.31 -5.10 8.56 o 10 4 1 1250.14 1311.52 169.70 o 11 4 1 57.91 207.37 128.94 o 12 4 1 380.45 347.72 15.67 o -12 5 1 36.07 35.83 13.54 o -11 5 1 33.68 51.19 13.32 o -10 5 1 948.28 1001.46 63.23 o -9 5 1 1945.73 1896.29 77.44 o -8 5 1 495.86 496.11 16.66 o -7 5 1 2036.26 2307.22 51.00 o -6 5 1 0.91 51.61 28.82 o -5 5 1 527.82 463.25 13.13 o -4 5 1 4118.39 4077.80 101.23 o -3 5 1 431.37 471.89 16.76 o -2 5 1 5962.13 5805.88 120.25 o -1 5 1 7762.07 8681.92 199.79 o 0 5 1 38.68 70.66 6.40 o 1 5 1 32.03 35.77 7.31 o 2 5 1 498.93 621.96 30.81 o 3 5 1 4731.62 4741.59 109.46 o 4 5 1 4769.09 4638.14 94.56 o 5 5 1 206.24 208.12 10.91 o 6 5 1 1542.50 1519.75 44.99 o 7 5 1 837.76 801.06 22.61 o 8 5 1 61.66 61.52 9.39 o 9 5 1 882.50 920.47 50.86 o 10 5 1 103.50 95.86 15.80 o 11 5 1 1380.07 1483.81 237.14 o -11 6 1 971.63 1025.09 210.19 o -10 6 1 307.32 295.09 14.66 o -9 6 1 17.47 22.93 9.29 o -8 6 1 2191.23 2127.32 66.21 o -7 6 1 3702.74 4083.99 159.03 o -6 6 1 1986.03 2008.51 55.57 o -5 6 1 1934.42 1790.34 49.17 o -4 6 1 5731.65 5591.45 90.34 o -3 6 1 319.12 281.86 10.73 o -2 6 1 3110.33 3156.76 90.83 o -1 6 1 5.88 8.14 7.90 o 0 6 1 4028.13 3841.14 134.36 o 1 6 1 4545.40 4500.64 85.67 o 2 6 1 2050.23 2030.60 29.25 o 3 6 1 430.14 368.29 14.43 o 4 6 1 1928.75 1814.61 42.33 o 5 6 1 2035.83 1971.61 49.58 o 6 6 1 4498.64 4397.19 106.76 o 7 6 1 0.65 3.52 7.80 o 8 6 1 3552.19 3548.46 157.68 o 9 6 1 3351.53 3491.92 183.57 o 10 6 1 70.30 86.12 22.68 o 11 6 1 23.49 28.87 8.81 o -10 7 1 888.13 914.53 79.08 o -9 7 1 1009.97 1125.20 64.44 o -8 7 1 33.52 28.50 10.00 o -7 7 1 128.42 127.62 11.62 o -6 7 1 938.57 930.16 27.32 o -5 7 1 380.45 374.61 14.77 o -4 7 1 3247.41 3086.23 85.67 o -3 7 1 647.84 611.42 16.81 o -2 7 1 3077.97 3203.05 44.29 o -1 7 1 1671.71 1655.47 55.84 o 0 7 1 1448.03 1340.05 40.49 o 1 7 1 103.56 105.77 12.00 o 2 7 1 1842.52 1783.39 103.69 o 3 7 1 3957.89 3628.34 95.40 o 4 7 1 1507.96 1477.14 53.50 o 5 7 1 892.02 888.02 30.01 o 6 7 1 1008.65 1019.40 51.37 o 7 7 1 901.98 903.94 32.32 o 8 7 1 101.15 139.02 12.69 o 9 7 1 445.61 470.99 38.64 o 10 7 1 536.16 589.53 98.06 o -9 8 1 1.06 -0.22 8.74 o -8 8 1 14.06 11.34 9.70 o -7 8 1 299.18 336.10 21.94 o -6 8 1 1.64 4.27 9.82 o -5 8 1 1569.62 1561.54 49.51 o -4 8 1 2.32 -0.05 9.64 o -3 8 1 86.53 84.02 17.02 o -2 8 1 1.02 -6.10 20.88 o -1 8 1 42.33 40.92 17.22 o 0 8 1 465.89 468.42 29.14 o 1 8 1 578.56 518.60 25.19 o 2 8 1 502.22 498.17 24.56 o 3 8 1 148.12 156.49 14.86 o 4 8 1 1.41 7.35 12.07 o 5 8 1 629.36 623.78 23.56 o 6 8 1 58.79 220.80 65.28 o 7 8 1 214.52 218.61 20.11 o 8 8 1 129.09 151.78 17.26 o 9 8 1 103.03 115.14 10.67 o -8 9 1 74.31 62.34 23.91 o -7 9 1 18.93 41.52 17.85 o -6 9 1 1498.01 1049.28 381.05 o -5 9 1 2.13 1.72 13.60 o -4 9 1 162.52 141.56 23.80 o -3 9 1 403.45 381.11 39.51 o -2 9 1 199.16 207.83 37.96 o -1 9 1 675.85 633.34 35.85 o 0 9 1 518.13 429.09 32.98 o 1 9 1 80.34 55.90 26.67 o 2 9 1 301.48 323.94 30.05 o 3 9 1 1756.88 1561.21 84.28 o 4 9 1 47.33 43.97 14.95 o 5 9 1 34.90 40.63 14.21 o 6 9 1 90.33 163.78 40.86 o 7 9 1 154.19 175.40 24.60 o 8 9 1 167.76 192.51 21.06 o -7 10 1 625.32 920.94 41.97 o -6 10 1 35.95 27.98 18.49 o -5 10 1 43.00 47.01 23.77 o -4 10 1 1582.71 1542.14 69.94 o -3 10 1 335.14 344.35 41.89 o -2 10 1 737.04 716.20 57.54 o -1 10 1 48.47 25.07 33.81 o 0 10 1 1046.26 1038.04 66.85 o 1 10 1 1959.73 1971.61 82.53 o 2 10 1 404.19 374.87 44.30 o 3 10 1 55.89 52.54 26.29 o 4 10 1 405.80 391.12 40.56 o 5 10 1 1021.70 787.74 444.12 o 6 10 1 1210.21 930.17 426.53 o 7 10 1 122.86 99.80 19.73 o -5 11 1 894.25 860.54 44.37 o -4 11 1 492.80 527.95 43.80 o -3 11 1 0.64 -1.72 29.91 o -2 11 1 2122.48 812.96 56.16 o 1 11 1 29.36 49.22 34.15 o 2 11 1 329.98 313.02 40.10 o 3 11 1 2491.36 2668.73 82.72 o 4 11 1 832.44 900.30 47.88 o 5 11 1 191.32 180.97 25.75 o -13 0 2 74.14 58.57 16.29 o -12 0 2 2392.45 1544.34 993.05 o -11 0 2 3662.83 3499.23 91.86 o -10 0 2 73.77 71.97 17.21 o -9 0 2 1454.90 1490.58 35.06 o -8 0 2 1724.09 1896.85 40.26 o -7 0 2 2273.98 2383.41 45.44 o -6 0 2 3372.77 3353.36 107.17 o -5 0 2 550.92 607.29 28.05 o -4 0 2 19497.69 19901.29 720.66 o -3 0 2 14201.67 13984.85 215.86 o -2 0 2 1025.25 1146.72 40.57 o -1 0 2 1767.53 1969.00 70.74 o 0 0 2 295.71 261.21 15.38 o 1 0 2 8304.37 8225.57 421.75 o 2 0 2 76934.35 63473.80 3098.81 o 3 0 2 14071.69 14425.41 901.58 o 4 0 2 4095.01 4321.36 211.69 o 5 0 2 7441.25 7437.16 274.79 o 6 0 2 12150.45 12790.83 565.69 o 7 0 2 5272.78 5416.92 86.74 o 8 0 2 3170.81 3145.36 55.05 o 9 0 2 738.83 735.82 25.94 o 10 0 2 1988.82 2004.14 40.44 o 11 0 2 2.86 7.25 11.57 o 12 0 2 418.18 367.63 18.71 o -13 1 2 249.12 206.26 14.61 o -12 1 2 254.21 247.67 14.99 o -11 1 2 26.90 20.42 8.55 o -10 1 2 103.58 111.33 10.28 o -9 1 2 5152.08 5175.67 56.04 o -8 1 2 3650.30 3747.62 67.92 o -7 1 2 479.68 471.53 14.14 o -6 1 2 4637.20 5118.19 160.52 o -5 1 2 2032.45 2192.34 66.17 o -4 1 2 921.10 864.24 20.46 o -3 1 2 11.15 28.84 3.66 o -2 1 2 176.69 176.88 6.52 o -1 1 2 12281.91 12265.19 463.21 o 0 1 2 16.18 15.53 2.71 o 1 1 2 3735.88 3612.02 113.67 o 2 1 2 3133.29 3122.84 46.99 o 3 1 2 9.99 11.35 4.00 o 4 1 2 2400.41 2318.13 79.33 o 5 1 2 3484.41 3757.14 120.32 o 6 1 2 521.23 499.02 18.49 o 7 1 2 1122.63 1179.61 22.93 o 8 1 2 450.96 470.52 14.02 o 9 1 2 3179.48 3223.25 57.56 o 10 1 2 120.04 107.20 10.32 o 11 1 2 963.56 985.27 21.07 o 12 1 2 2023.93 1498.33 438.18 o -13 2 2 18.56 16.01 9.79 o -12 2 2 82.32 85.11 10.72 o -11 2 2 889.72 887.31 31.92 o -10 2 2 447.68 436.42 16.20 o -9 2 2 24.69 21.67 7.89 o -8 2 2 1.20 6.54 6.22 o -7 2 2 60.73 65.94 6.67 o -6 2 2 272.23 242.00 12.83 o -5 2 2 59.71 84.80 7.56 o -4 2 2 396.13 377.62 11.45 o -3 2 2 12.80 22.24 4.23 o -2 2 2 974.47 1037.72 16.57 o -1 2 2 159.83 192.80 18.82 o 0 2 2 3740.53 3574.33 175.65 o 1 2 2 4544.03 4401.20 101.29 o 2 2 2 133.52 160.30 6.74 o 3 2 2 6253.04 6550.84 249.06 o 4 2 2 1096.37 1186.96 31.20 o 5 2 2 510.92 564.12 18.34 o 6 2 2 192.45 236.00 10.33 o 7 2 2 349.10 356.33 11.92 o 8 2 2 4.64 8.60 6.33 o 9 2 2 1373.67 1405.37 44.17 o 10 2 2 231.52 222.43 14.22 o 11 2 2 4.03 5.16 8.50 o 12 2 2 18.51 18.91 10.03 o -12 3 2 483.16 430.98 16.72 o -11 3 2 138.14 125.21 11.64 o -10 3 2 296.18 311.17 14.30 o -9 3 2 339.65 367.93 14.85 o -8 3 2 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