#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:06:09 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180960 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/40/2204061.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_2204061_Fobs loop_ _publ_author_name 'Czerwinski, Edmund W.' _publ_section_title ; Triphenyl(propyl)phosphonium bromide ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1442 _journal_page_last o1443 _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 103.967 _cell_angle_gamma 90.000 _cell_length_a 10.7932 _cell_length_b 9.8543 _cell_length_c 17.8692 _exptl_crystal_F_000 792.00 _reflns_d_resolution_high 0.8297 _cod_data_source_file lh6251Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' propyl in P 1 21/c 1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 316.89 _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 0 301.13 345.82 8.41 o 2 0 0 386.30 347.56 17.73 o 3 0 0 17858.54 15072.21 713.25 o 4 0 0 4839.95 4628.04 180.29 o 5 0 0 7343.78 7554.61 319.15 o 6 0 0 7670.21 8018.36 407.97 o 7 0 0 41.96 39.03 8.12 o 8 0 0 495.33 512.64 52.68 o 9 0 0 505.98 552.86 23.09 o 10 0 0 2816.40 2875.62 122.52 o 11 0 0 2528.86 2620.98 72.59 o 12 0 0 2.45 1.97 15.32 o 1 1 0 6567.45 5918.20 333.90 o 2 1 0 5815.31 5732.39 273.74 o 3 1 0 7711.65 6980.61 239.51 o 4 1 0 1211.22 1291.73 38.84 o 5 1 0 2056.56 2126.50 41.55 o 6 1 0 87.45 109.25 5.95 o 7 1 0 4170.55 4224.82 123.56 o 8 1 0 2946.82 2965.68 59.61 o 9 1 0 225.32 232.11 12.47 o 10 1 0 831.10 824.90 19.65 o 11 1 0 642.68 638.95 23.05 o 12 1 0 226.96 231.28 15.99 o 0 2 0 786.49 839.23 47.68 o 1 2 0 1134.86 1122.84 63.86 o 2 2 0 2179.24 1994.82 106.77 o 3 2 0 5.24 6.48 2.12 o 4 2 0 1729.95 1786.91 61.85 o 5 2 0 741.70 770.67 29.66 o 6 2 0 312.54 345.05 10.06 o 7 2 0 177.36 173.81 8.70 o 8 2 0 76.68 91.41 9.06 o 9 2 0 310.02 318.47 16.42 o 10 2 0 225.69 220.70 14.00 o 11 2 0 100.62 107.84 13.48 o 12 2 0 8.34 9.53 12.11 o 1 3 0 3933.35 3766.46 222.12 o 2 3 0 5790.26 5161.15 212.16 o 3 3 0 1655.59 1482.97 88.65 o 4 3 0 5366.72 5549.79 318.88 o 5 3 0 316.04 357.36 13.97 o 6 3 0 3789.30 3745.85 76.29 o 7 3 0 3011.50 2875.25 87.40 o 8 3 0 1736.60 1634.43 26.85 o 9 3 0 9.64 18.86 8.51 o 10 3 0 404.56 328.60 37.35 o 11 3 0 539.01 529.18 24.70 o 12 3 0 695.91 694.28 24.14 o 0 4 0 1999.72 1689.21 147.70 o 1 4 0 4540.70 4463.48 275.06 o 2 4 0 751.46 697.16 30.73 o 3 4 0 63.62 51.18 4.88 o 4 4 0 4393.64 4332.31 184.53 o 5 4 0 4794.04 4257.93 97.60 o 6 4 0 4667.70 4668.22 114.14 o 7 4 0 105.28 109.75 8.89 o 8 4 0 1648.35 1638.05 36.84 o 9 4 0 1121.76 1139.86 45.28 o 10 4 0 2047.09 2006.48 46.29 o 11 4 0 707.07 687.08 26.70 o 1 5 0 213.14 222.20 15.02 o 2 5 0 5393.37 5525.51 275.02 o 3 5 0 3097.34 2822.03 172.91 o 4 5 0 21.83 25.37 4.64 o 5 5 0 1641.61 1646.23 38.16 o 6 5 0 533.26 522.32 13.64 o 7 5 0 6.84 11.48 6.93 o 8 5 0 633.82 604.51 17.68 o 9 5 0 221.71 228.91 17.30 o 10 5 0 46.31 36.85 12.90 o 11 5 0 123.83 125.18 14.51 o 0 6 0 211.52 244.06 14.36 o 1 6 0 3.30 6.37 3.86 o 2 6 0 38.90 23.80 4.57 o 3 6 0 5.12 5.26 4.18 o 4 6 0 892.97 844.34 43.38 o 5 6 0 11.11 15.24 5.47 o 6 6 0 840.78 873.73 20.56 o 7 6 0 334.49 339.61 14.26 o 8 6 0 552.91 551.00 17.67 o 9 6 0 8.12 14.44 12.01 o 10 6 0 2.08 4.36 11.86 o 1 7 0 2366.58 2182.58 86.64 o 2 7 0 2731.02 2612.46 151.70 o 3 7 0 799.98 784.88 43.71 o 4 7 0 758.55 705.38 26.18 o 5 7 0 433.29 437.61 17.99 o 6 7 0 1441.38 1468.76 29.52 o 7 7 0 406.50 358.25 17.21 o 8 7 0 382.82 411.43 26.49 o 9 7 0 664.54 657.30 29.32 o 10 7 0 254.34 255.34 28.52 o 0 8 0 815.10 766.82 32.67 o 1 8 0 1610.02 1548.59 46.84 o 2 8 0 3677.55 3403.60 209.36 o 3 8 0 764.11 764.32 25.06 o 4 8 0 3237.75 3139.81 125.81 o 5 8 0 3571.57 3400.70 112.82 o 6 8 0 758.76 717.44 117.86 o 7 8 0 128.72 103.30 53.37 o 8 8 0 422.79 370.95 190.41 o 9 8 0 1940.90 392.04 36.46 o 1 9 0 1050.59 977.09 34.33 o 2 9 0 557.85 527.98 21.50 o 3 9 0 7.89 6.77 8.09 o 4 9 0 567.77 570.20 20.94 o 5 9 0 19.90 21.78 12.54 o 6 9 0 838.33 908.30 32.52 o 7 9 0 869.45 1005.72 45.97 o 8 9 0 74.56 59.94 21.87 o 0 10 0 402.01 324.37 82.02 o 1 10 0 14.85 6.66 10.54 o 2 10 0 78.33 79.06 12.90 o 3 10 0 81.14 81.71 13.17 o 4 10 0 30.78 27.07 12.97 o 5 10 0 39.99 44.45 13.90 o 6 10 0 365.83 352.92 49.89 o 1 11 0 129.12 120.08 35.74 o 2 11 0 1623.16 1693.22 70.04 o 3 11 0 1387.49 1442.15 35.94 o 4 11 0 173.18 166.30 16.82 o -12 1 1 493.12 487.38 19.57 o -11 1 1 1247.01 1309.06 27.05 o -10 1 1 830.37 824.06 17.84 o -9 1 1 33.51 34.44 8.28 o -8 1 1 316.19 311.43 12.21 o -7 1 1 1032.57 1022.65 26.42 o -6 1 1 5992.60 6201.56 205.66 o -5 1 1 324.77 280.00 7.40 o -4 1 1 3.75 15.75 2.48 o -3 1 1 671.19 636.05 26.43 o -2 1 1 31.80 51.32 3.98 o -1 1 1 735.36 842.72 62.33 o 0 1 1 3001.19 3283.75 105.93 o 1 1 1 1159.20 1247.39 46.86 o 2 1 1 3001.69 2906.35 121.48 o 3 1 1 1366.73 1233.11 37.83 o 4 1 1 554.83 496.62 20.64 o 5 1 1 164.94 140.58 6.51 o 6 1 1 197.38 194.98 7.39 o 7 1 1 4258.43 4130.14 40.01 o 8 1 1 800.51 823.70 21.07 o 9 1 1 606.86 656.00 22.64 o 10 1 1 1.33 5.67 10.27 o 11 1 1 27.39 18.95 10.13 o 12 1 1 560.94 491.83 18.85 o -12 2 1 1.48 0.43 11.22 o -11 2 1 187.19 165.72 27.83 o -10 2 1 759.04 720.18 18.50 o -9 2 1 2806.52 2834.31 56.34 o -8 2 1 3629.95 3501.77 119.42 o -7 2 1 56.06 44.72 5.99 o -6 2 1 1874.24 1749.93 68.36 o -5 2 1 7265.15 7295.38 263.51 o -4 2 1 4555.72 4267.44 208.68 o -3 2 1 9694.40 9056.90 428.19 o -2 2 1 405.05 456.65 18.96 o -1 2 1 5995.16 5745.12 367.62 o 0 2 1 693.29 754.63 34.42 o 1 2 1 45224.65 34457.16 1374.28 o 2 2 1 15336.57 13714.85 778.76 o 3 2 1 8.55 9.85 2.09 o 4 2 1 6622.29 6277.28 287.43 o 5 2 1 9538.88 9582.38 250.84 o 6 2 1 977.37 899.68 27.18 o 7 2 1 1153.60 1118.25 31.52 o 8 2 1 3208.25 3044.24 57.77 o 9 2 1 2311.50 2226.78 43.58 o 10 2 1 2062.41 2000.67 34.96 o 11 2 1 1325.66 1443.49 30.84 o 12 2 1 30.06 20.49 11.40 o -12 3 1 107.06 121.26 14.84 o -11 3 1 983.17 992.42 32.77 o -10 3 1 1331.14 1301.81 28.67 o -9 3 1 243.64 211.21 13.92 o -8 3 1 135.69 155.52 10.74 o -7 3 1 241.14 271.38 10.27 o -6 3 1 5800.88 5744.50 223.45 o -5 3 1 1508.38 1488.15 56.68 o -4 3 1 1.81 9.94 2.65 o -3 3 1 3926.13 3783.40 227.63 o -2 3 1 1241.17 1200.11 71.01 o -1 3 1 15957.03 14798.63 793.78 o 0 3 1 570.92 522.45 24.34 o 1 3 1 130.32 116.40 4.70 o 2 3 1 5039.71 4375.70 232.28 o 3 3 1 58.79 45.98 3.26 o 4 3 1 4080.55 4489.24 218.33 o 5 3 1 3764.82 3661.92 106.83 o 6 3 1 62.17 77.50 6.58 o 7 3 1 4183.57 3980.14 162.39 o 8 3 1 2163.29 2127.31 60.08 o 9 3 1 275.14 261.66 14.11 o 10 3 1 589.48 598.71 20.96 o 11 3 1 0.26 0.00 10.91 o 12 3 1 532.02 531.09 21.59 o -12 4 1 18.54 28.52 12.56 o -11 4 1 5.69 3.22 10.94 o -10 4 1 555.25 535.99 26.62 o -9 4 1 51.25 37.21 9.99 o -8 4 1 2005.22 2081.75 70.74 o -7 4 1 1363.92 1359.57 27.80 o -6 4 1 183.92 178.21 8.57 o -5 4 1 512.25 479.56 12.54 o -4 4 1 724.30 762.70 36.48 o -3 4 1 232.65 208.00 9.81 o -2 4 1 1091.23 1146.47 50.08 o -1 4 1 437.10 427.65 28.21 o 0 4 1 171.59 168.80 6.93 o 1 4 1 6.24 7.31 2.18 o 2 4 1 639.36 710.91 35.91 o 3 4 1 2200.84 2231.40 119.89 o 4 4 1 3309.79 3578.09 282.30 o 5 4 1 56.43 50.56 6.27 o 6 4 1 797.65 748.58 23.55 o 7 4 1 225.20 232.29 10.53 o 8 4 1 741.79 742.87 35.52 o 9 4 1 66.88 67.48 11.39 o 10 4 1 350.11 337.49 22.71 o 11 4 1 10.68 7.44 11.97 o -11 5 1 170.89 183.22 16.25 o -10 5 1 64.60 71.65 13.66 o -9 5 1 766.47 737.50 23.05 o -8 5 1 682.18 654.51 22.29 o -7 5 1 5344.76 5329.00 252.02 o -6 5 1 691.00 696.97 17.44 o -5 5 1 345.37 347.47 11.47 o -4 5 1 753.41 750.17 29.34 o -3 5 1 2362.04 2336.39 89.69 o -2 5 1 9140.35 8308.63 563.26 o -1 5 1 8660.02 8790.48 516.66 o 0 5 1 74.02 90.19 5.31 o 1 5 1 14.46 16.89 3.07 o 2 5 1 722.97 800.21 30.92 o 3 5 1 7705.72 7445.68 330.25 o 4 5 1 4891.66 4775.18 179.62 o 5 5 1 68.28 67.68 6.60 o 6 5 1 37.46 38.29 7.05 o 7 5 1 284.53 284.09 12.95 o 8 5 1 759.62 719.58 20.41 o 9 5 1 3742.92 3797.80 145.48 o 10 5 1 81.02 75.84 13.47 o 11 5 1 826.85 824.97 26.29 o -11 6 1 76.77 49.86 13.65 o -10 6 1 3121.96 3270.06 79.62 o -9 6 1 1196.14 1241.35 41.89 o -8 6 1 1151.44 1168.51 31.58 o -7 6 1 586.01 576.02 15.99 o -6 6 1 113.29 130.71 8.59 o -5 6 1 3365.40 3275.99 59.20 o -4 6 1 10415.81 9955.06 350.86 o -3 6 1 1189.69 1108.91 62.04 o -2 6 1 645.96 582.83 26.59 o -1 6 1 1606.57 1394.33 76.69 o 0 6 1 4897.41 4426.94 185.51 o 1 6 1 4478.44 3751.23 80.55 o 2 6 1 1741.20 1637.69 63.13 o 3 6 1 102.57 99.53 6.72 o 4 6 1 154.91 152.43 8.84 o 5 6 1 2563.95 2400.24 54.29 o 6 6 1 7636.32 7630.92 119.89 o 7 6 1 1871.11 1824.28 41.49 o 8 6 1 575.05 592.17 19.64 o 9 6 1 1041.28 1088.60 33.97 o 10 6 1 443.89 485.22 23.10 o -10 7 1 79.16 72.27 15.78 o -9 7 1 477.92 493.07 21.21 o -8 7 1 374.68 398.73 20.82 o -7 7 1 316.41 327.27 14.98 o -6 7 1 400.77 398.45 15.14 o -5 7 1 15.54 13.04 7.94 o -4 7 1 1318.04 1345.27 54.38 o -3 7 1 311.29 291.23 18.71 o -2 7 1 1241.80 1160.61 42.66 o -1 7 1 973.95 921.23 34.10 o 0 7 1 374.81 341.58 12.67 o 1 7 1 486.32 450.86 20.33 o 2 7 1 82.52 118.23 16.31 o 3 7 1 1901.96 1810.55 97.64 o 4 7 1 694.71 643.55 17.53 o 5 7 1 88.87 95.07 9.81 o 6 7 1 239.83 262.87 14.89 o 7 7 1 820.34 793.71 27.56 o 8 7 1 17.45 24.98 12.63 o 9 7 1 710.98 729.16 29.45 o 10 7 1 16.36 8.99 21.24 o -9 8 1 184.22 132.09 88.45 o -8 8 1 76.84 46.75 30.02 o -7 8 1 27.00 16.43 12.99 o -6 8 1 19.59 11.13 11.06 o -5 8 1 1.75 14.68 10.11 o -4 8 1 6.26 5.81 7.37 o -3 8 1 267.15 279.84 13.45 o -2 8 1 40.54 45.33 8.30 o -1 8 1 8.36 4.85 5.78 o 0 8 1 103.13 101.37 7.81 o 1 8 1 1101.88 1123.37 38.93 o 2 8 1 40.60 41.39 7.68 o 3 8 1 16.00 16.23 7.39 o 4 8 1 178.59 181.53 14.42 o 5 8 1 198.40 188.17 14.50 o 6 8 1 34.13 21.68 11.92 o 7 8 1 67.34 56.44 35.14 o 8 8 1 0.40 0.00 15.85 o 9 8 1 20.79 20.67 26.18 o -8 9 1 538.79 531.50 33.92 o -7 9 1 787.96 719.54 404.98 o -6 9 1 972.52 1069.40 41.68 o -5 9 1 36.89 44.36 14.16 o -4 9 1 106.13 87.80 10.99 o -3 9 1 348.01 324.94 14.77 o -2 9 1 2442.65 2404.07 96.15 o -1 9 1 2348.41 2184.60 47.23 o 0 9 1 19.65 29.28 7.72 o 1 9 1 144.09 132.12 10.34 o 2 9 1 72.88 77.70 9.77 o 3 9 1 2403.05 2397.68 89.67 o 4 9 1 1331.79 1270.47 30.03 o 5 9 1 96.53 93.75 16.84 o 6 9 1 98.73 71.96 32.36 o 7 9 1 332.38 366.75 33.55 o 8 9 1 751.34 738.07 37.97 o -6 10 1 0.55 0.38 12.94 o -5 10 1 953.79 1061.81 34.13 o -4 10 1 3707.36 3617.61 61.52 o -3 10 1 99.85 107.22 13.81 o -2 10 1 15.17 15.55 10.61 o -1 10 1 75.51 73.52 12.56 o 0 10 1 1306.30 1233.16 58.57 o 1 10 1 2558.12 2538.43 81.27 o 2 10 1 358.91 360.19 38.56 o 3 10 1 14.06 18.91 11.67 o 4 10 1 18.12 17.52 13.09 o 5 10 1 392.69 433.67 24.33 o 6 10 1 1968.58 2039.27 57.50 o -4 11 1 15.92 13.27 12.93 o -3 11 1 3.04 4.86 11.48 o -2 11 1 872.39 1007.15 26.36 o -1 11 1 133.94 142.31 17.01 o 0 11 1 0.07 2.63 12.43 o 1 11 1 13.66 10.04 11.39 o 2 11 1 11.58 10.94 10.98 o 3 11 1 728.31 747.97 28.11 o 4 11 1 452.21 517.83 23.68 o -12 0 2 1900.33 1974.47 40.43 o -11 0 2 642.21 667.59 28.97 o -10 0 2 204.37 200.87 14.72 o -9 0 2 6143.72 6264.08 196.70 o -8 0 2 3410.44 3478.57 79.29 o -7 0 2 546.88 523.20 19.59 o -6 0 2 904.16 829.78 32.47 o -5 0 2 158.10 132.94 10.11 o -4 0 2 29783.46 28366.69 1946.49 o -3 0 2 14625.37 12595.58 950.32 o -2 0 2 3307.70 3477.55 155.10 o -1 0 2 2142.43 2425.09 61.68 o 0 0 2 988.45 1052.49 27.39 o 1 0 2 8536.19 8975.05 62.48 o 2 0 2 100417.49 218928.22 14303.25 o 3 0 2 30937.26 28185.41 1399.03 o 4 0 2 1172.06 1319.64 43.66 o 5 0 2 2292.83 2246.89 79.36 o 6 0 2 13500.99 12593.20 644.22 o 7 0 2 6744.96 6429.98 93.47 o 8 0 2 346.78 330.23 17.91 o 9 0 2 281.71 276.50 18.63 o 10 0 2 231.57 232.04 22.43 o 11 0 2 184.61 209.55 20.27 o 12 0 2 2411.41 2407.11 56.15 o -12 1 2 464.48 450.60 19.30 o -11 1 2 1004.20 1016.42 27.60 o -10 1 2 1.22 4.14 7.13 o -9 1 2 2143.89 2172.64 39.02 o -8 1 2 897.13 898.10 20.04 o -7 1 2 1170.47 1092.81 30.50 o -6 1 2 7294.83 7316.11 146.42 o -5 1 2 3381.39 3670.76 105.06 o -4 1 2 78.96 76.45 4.90 o -3 1 2 586.77 645.25 29.08 o -2 1 2 14.77 19.07 1.57 o -1 1 2 14907.64 14448.18 762.93 o 0 1 2 230.41 300.07 12.08 o 1 1 2 2482.66 2821.68 92.91 o 2 1 2 2221.35 2289.77 31.10 o 3 1 2 291.59 232.76 5.83 o 4 1 2 4174.63 3929.07 82.89 o 5 1 2 2807.60 2853.53 110.19 o 6 1 2 31.84 29.65 4.66 o 7 1 2 9.14 19.56 5.60 o 8 1 2 380.17 348.82 13.61 o 9 1 2 4522.62 4463.55 87.55 o 10 1 2 560.23 574.33 22.43 o 11 1 2 95.24 86.72 12.25 o 12 1 2 656.65 582.80 49.55 o -12 2 2 231.72 241.57 18.93 o -11 2 2 411.08 336.78 83.42 o -10 2 2 239.30 231.69 13.47 o -9 2 2 103.71 126.11 11.76 o -8 2 2 87.10 97.34 7.72 o -7 2 2 115.16 120.89 7.29 o -6 2 2 305.73 274.98 8.28 o -5 2 2 1140.87 1266.98 46.54 o -4 2 2 510.11 465.26 21.65 o -3 2 2 8.72 12.30 2.01 o -2 2 2 561.13 539.60 26.28 o -1 2 2 2576.43 2584.07 118.61 o 0 2 2 2720.02 2721.35 108.66 o 1 2 2 1216.13 1212.20 62.25 o 2 2 2 0.71 11.43 4.23 o 3 2 2 4299.36 4608.94 166.85 o 4 2 2 794.74 738.01 41.43 o 5 2 2 196.83 213.97 8.28 o 6 2 2 20.84 31.66 4.86 o 7 2 2 239.58 264.40 19.82 o 8 2 2 641.69 609.67 19.66 o 9 2 2 136.00 139.58 13.44 o 10 2 2 96.37 101.52 12.55 o 11 2 2 100.21 104.72 12.45 o 12 2 2 332.63 335.07 35.19 o -12 3 2 86.46 89.82 13.70 o -11 3 2 1032.83 979.59 32.55 o -10 3 2 1390.35 1265.48 49.25 o -9 3 2 31.83 37.68 9.66 o -8 3 2 284.12 292.60 12.40 o -7 3 2 211.46 227.05 8.41 o -6 3 2 676.01 632.82 21.75 o -5 3 2 9865.11 9389.43 430.97 o -4 3 2 2687.05 2615.35 98.26 o -3 3 2 217.07 251.56 10.55 o -2 3 2 13236.02 11637.36 860.35 o -1 3 2 942.79 960.46 37.21 o 0 3 2 16374.78 14986.62 624.89 o 1 3 2 987.94 942.25 29.80 o 2 3 2 1594.91 1746.70 79.97 o 3 3 2 7784.90 8005.81 400.34 o 4 3 2 1608.08 1340.56 53.71 o 5 3 2 1297.99 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