#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:24:51 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181232 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/10/2231068.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_2231068_Fobs loop_ _publ_author_name 'Betz, Richard' 'Gerber, Thomas' _publ_section_title ; Ethyltriphenylphosphonium bromide dihydrate ; _journal_coeditor_code EZ2252 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1950 _journal_volume 67 _journal_year 2011 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.8030 _cell_length_b 12.7450 _cell_length_c 17.5779 _exptl_crystal_F_000 840.00 _reflns_d_resolution_high 0.7487 _cod_data_source_file ez2252Isup3.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ba253_s in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 148.59 _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, z+1/2' 'x+1/2, -y+1/2, -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 6846.65 6911.38 223.93 o 4 0 0 4151.67 4615.58 172.72 o 6 0 0 11.37 15.70 3.31 o 8 0 0 1229.63 1162.18 53.92 o 10 0 0 117.82 131.46 10.45 o 1 1 0 3542.53 3526.34 68.32 o 3 1 0 2707.72 2574.70 59.04 o 4 1 0 1764.50 1722.36 45.57 o 5 1 0 8632.49 8847.26 233.98 o 6 1 0 12.52 14.33 2.04 o 7 1 0 296.63 299.12 8.75 o 8 1 0 178.01 183.99 7.90 o 9 1 0 39.02 34.67 4.17 o 10 1 0 13.75 16.66 4.35 o 11 1 0 21.68 23.58 9.48 o 0 2 0 3918.83 3939.04 127.72 o 2 2 0 1639.59 1604.48 32.52 o 3 2 0 282.58 271.50 5.75 o 4 2 0 1575.20 1747.41 42.44 o 5 2 0 1006.77 1033.37 27.50 o 6 2 0 1228.38 1233.45 35.96 o 7 2 0 324.84 320.84 10.18 o 8 2 0 114.47 115.81 6.26 o 9 2 0 314.65 304.46 11.44 o 10 2 0 31.39 27.60 5.02 o 11 2 0 118.58 117.92 14.55 o 1 3 0 2843.31 3060.88 62.88 o 2 3 0 3637.99 3472.37 70.56 o 3 3 0 1301.43 1388.19 31.67 o 4 3 0 3967.55 3748.39 99.46 o 5 3 0 1795.47 1906.61 61.91 o 6 3 0 2257.73 2291.20 66.47 o 7 3 0 112.22 119.34 5.21 o 8 3 0 200.59 222.12 8.87 o 9 3 0 2.14 -1.98 4.45 o 10 3 0 73.92 71.31 6.25 o 11 3 0 124.06 132.92 12.35 o 0 4 0 2920.52 2975.24 96.59 o 1 4 0 7738.59 7611.22 163.58 o 2 4 0 4435.61 4745.75 102.30 o 3 4 0 2468.04 2502.37 61.10 o 4 4 0 354.56 396.35 11.96 o 5 4 0 850.47 936.00 30.66 o 6 4 0 179.90 197.23 7.67 o 7 4 0 176.78 188.22 7.70 o 8 4 0 51.26 43.54 5.53 o 9 4 0 585.19 593.30 23.49 o 10 4 0 35.54 32.98 7.75 o 11 4 0 46.73 46.95 8.72 o 1 5 0 26.04 17.13 1.56 o 2 5 0 3188.21 3576.03 87.35 o 3 5 0 5216.55 5215.51 137.56 o 4 5 0 1248.12 1257.63 33.20 o 5 5 0 3610.11 3630.97 117.59 o 6 5 0 855.83 835.15 27.49 o 7 5 0 37.65 48.09 4.44 o 8 5 0 4.78 5.70 4.07 o 9 5 0 92.57 94.05 6.51 o 10 5 0 14.75 14.36 8.06 o 11 5 0 170.26 188.13 14.63 o 0 6 0 970.97 847.59 32.07 o 1 6 0 4560.11 4868.33 129.39 o 2 6 0 9058.38 9365.46 246.12 o 3 6 0 19.59 20.16 1.95 o 4 6 0 7.83 14.13 3.10 o 5 6 0 663.74 676.91 22.50 o 6 6 0 310.03 315.57 11.28 o 7 6 0 265.48 250.76 11.41 o 8 6 0 640.97 657.45 25.77 o 9 6 0 180.14 182.16 12.86 o 10 6 0 431.07 473.26 24.93 o 1 7 0 15.51 20.49 2.11 o 2 7 0 201.55 173.47 5.60 o 3 7 0 154.89 141.93 4.66 o 4 7 0 6413.99 6574.81 159.98 o 5 7 0 243.13 230.05 8.83 o 6 7 0 216.18 232.26 10.81 o 7 7 0 1004.36 1041.93 39.82 o 8 7 0 28.14 25.39 4.43 o 9 7 0 288.81 298.32 17.22 o 10 7 0 113.41 129.29 12.26 o 0 8 0 67.81 50.44 4.83 o 1 8 0 7786.80 7701.61 224.49 o 2 8 0 223.54 279.96 8.35 o 3 8 0 15.23 14.87 2.62 o 4 8 0 372.35 355.02 10.24 o 5 8 0 15.19 21.49 2.73 o 6 8 0 309.12 307.64 13.28 o 7 8 0 175.24 174.66 9.53 o 8 8 0 251.62 234.04 14.32 o 9 8 0 769.13 810.83 39.43 o 10 8 0 258.55 288.17 18.27 o 1 9 0 1366.64 1317.23 38.69 o 2 9 0 38.14 45.36 3.14 o 3 9 0 1228.07 1205.01 32.08 o 4 9 0 1684.89 1647.51 43.66 o 5 9 0 22.91 19.24 3.17 o 6 9 0 1296.16 1350.97 44.41 o 7 9 0 120.06 108.08 7.28 o 8 9 0 828.82 826.24 40.13 o 9 9 0 149.29 147.23 13.74 o 0 10 0 3088.42 3021.47 138.71 o 1 10 0 536.78 502.52 14.07 o 2 10 0 1969.35 1906.89 50.42 o 3 10 0 95.38 86.00 4.79 o 4 10 0 11.46 17.48 3.38 o 5 10 0 104.30 118.07 5.68 o 6 10 0 209.87 208.03 9.18 o 7 10 0 129.13 137.42 8.87 o 8 10 0 163.63 164.04 14.23 o 9 10 0 541.58 568.01 29.53 o 1 11 0 106.80 97.41 4.94 o 2 11 0 1702.87 1593.37 42.30 o 3 11 0 245.71 234.30 7.90 o 4 11 0 178.28 167.32 6.76 o 5 11 0 1247.22 1280.60 34.28 o 6 11 0 21.67 22.21 4.62 o 7 11 0 1054.09 1067.23 50.65 o 8 11 0 9.44 9.04 9.35 o 0 12 0 600.05 585.83 23.62 o 1 12 0 895.15 875.70 23.78 o 2 12 0 128.16 122.47 6.03 o 3 12 0 2.75 2.42 3.85 o 4 12 0 781.47 808.79 22.15 o 5 12 0 53.14 56.06 4.56 o 6 12 0 27.33 26.45 5.20 o 7 12 0 112.90 97.12 10.58 o 8 12 0 553.73 599.27 31.25 o 1 13 0 62.89 64.59 4.60 o 2 13 0 14.15 17.04 4.13 o 3 13 0 344.80 320.62 10.44 o 4 13 0 124.38 138.22 6.85 o 5 13 0 705.21 706.07 19.71 o 6 13 0 747.69 747.88 25.35 o 7 13 0 105.26 124.36 12.14 o 0 14 0 0.91 -0.81 5.39 o 1 14 0 13.54 16.01 4.47 o 2 14 0 5.07 3.94 4.27 o 3 14 0 1362.58 1382.88 37.15 o 4 14 0 100.92 105.69 5.95 o 5 14 0 76.35 92.20 6.33 o 6 14 0 0.02 -7.99 7.99 o 1 15 0 72.65 95.26 5.30 o 2 15 0 1.74 6.94 4.79 o 3 15 0 5.66 12.39 4.85 o 4 15 0 106.72 131.64 8.01 o 5 15 0 221.30 223.39 9.96 o 0 16 0 53.17 54.57 6.73 o 1 16 0 32.01 38.32 4.58 o 2 16 0 245.51 274.28 9.95 o 3 16 0 37.25 30.54 5.29 o 4 16 0 152.99 164.41 10.86 o 1 0 1 2310.47 2277.08 55.70 o 2 0 1 3226.42 3328.20 76.41 o 3 0 1 67.46 64.78 2.03 o 4 0 1 3461.76 3507.12 92.87 o 5 0 1 3970.51 4200.80 111.15 o 6 0 1 2884.58 2974.77 78.70 o 7 0 1 67.04 71.47 3.72 o 8 0 1 767.42 768.38 25.59 o 9 0 1 414.48 426.90 15.12 o 10 0 1 6.07 5.64 4.27 o 11 0 1 9.88 2.42 8.82 o -11 1 1 382.41 399.37 29.09 o -10 1 1 442.38 439.35 17.26 o -9 1 1 409.07 421.75 14.68 o -8 1 1 915.14 890.39 26.94 o -7 1 1 763.93 792.20 29.08 o -6 1 1 119.40 120.07 4.64 o -5 1 1 329.27 378.70 10.66 o -4 1 1 590.15 623.29 17.25 o -3 1 1 4069.31 4027.77 100.32 o -2 1 1 4215.16 4522.09 98.35 o -1 1 1 5076.49 5129.66 143.66 o 0 1 1 491.45 503.16 18.78 o 1 1 1 5824.67 5847.23 144.16 o 2 1 1 3857.12 4151.21 93.62 o 3 1 1 4731.99 4733.70 100.40 o 4 1 1 626.79 675.86 17.45 o 5 1 1 339.41 401.07 10.75 o 6 1 1 101.76 104.40 4.13 o 7 1 1 955.36 985.68 24.70 o 8 1 1 747.73 733.41 26.89 o 9 1 1 401.37 409.97 14.67 o 10 1 1 581.10 572.81 20.23 o 11 1 1 289.50 293.18 15.90 o -11 2 1 13.45 7.71 9.92 o -10 2 1 239.72 235.58 9.91 o -9 2 1 161.65 159.24 7.59 o -8 2 1 319.35 340.43 11.61 o -7 2 1 565.60 557.78 21.50 o -6 2 1 98.62 85.66 4.29 o -5 2 1 7302.81 7385.70 222.06 o -4 2 1 4880.90 5115.76 132.37 o -3 2 1 7595.54 7652.46 168.05 o -1 2 1 424.05 444.27 9.70 o 0 2 1 4611.36 4504.96 103.34 o 1 2 1 369.21 391.46 9.71 o 2 2 1 183.60 194.84 4.19 o 3 2 1 7103.33 7188.25 150.80 o 4 2 1 5602.44 5860.89 135.60 o 5 2 1 7856.83 7915.62 203.33 o 6 2 1 125.97 110.26 4.13 o 7 2 1 404.13 402.40 13.88 o 8 2 1 286.57 296.72 11.65 o 9 2 1 153.25 158.04 7.61 o 10 2 1 239.35 236.07 11.46 o 11 2 1 14.65 17.27 5.40 o -11 3 1 215.16 230.10 21.16 o -10 3 1 539.19 558.17 26.81 o -9 3 1 48.73 43.90 4.71 o -8 3 1 1175.62 1223.67 44.66 o -7 3 1 753.14 696.32 22.95 o -6 3 1 1348.35 1391.58 49.77 o -5 3 1 244.58 245.36 8.21 o -4 3 1 1841.10 1924.63 54.63 o -3 3 1 697.95 711.28 17.99 o -2 3 1 10043.57 10056.00 194.44 o -1 3 1 13260.34 13709.78 371.79 o 1 3 1 13864.25 14450.89 403.70 o 2 3 1 8874.05 8976.51 193.18 o 3 3 1 631.99 653.49 15.58 o 4 3 1 2182.21 2307.16 56.85 o 5 3 1 282.12 276.47 7.61 o 6 3 1 1614.02 1693.09 45.88 o 7 3 1 718.05 689.32 20.56 o 8 3 1 1104.05 1143.95 38.62 o 9 3 1 67.00 63.68 4.61 o 10 3 1 499.73 516.40 21.44 o 11 3 1 235.17 236.02 15.00 o -11 4 1 22.65 15.77 8.38 o -10 4 1 18.50 16.92 7.50 o -9 4 1 419.64 428.47 20.65 o -8 4 1 43.91 42.09 4.19 o -7 4 1 1448.71 1486.16 54.20 o -6 4 1 2424.26 2423.78 91.60 o -5 4 1 2347.15 2319.10 106.29 o -4 4 1 3881.40 3954.50 109.62 o -3 4 1 4073.20 4047.60 97.77 o -2 4 1 2906.04 2943.71 67.68 o -1 4 1 3664.63 3723.83 72.42 o 0 4 1 2522.71 2527.85 57.96 o 1 4 1 3264.20 3322.87 81.49 o 2 4 1 2951.07 2979.17 60.22 o 3 4 1 4617.05 4641.01 105.69 o 4 4 1 3420.82 3573.38 109.37 o 5 4 1 2985.30 3003.81 112.36 o 6 4 1 2473.16 2481.99 80.00 o 7 4 1 1348.03 1378.34 53.77 o 8 4 1 25.35 27.96 4.49 o 9 4 1 370.38 365.91 16.01 o 10 4 1 18.50 16.85 5.19 o 11 4 1 28.38 28.71 8.15 o -11 5 1 270.87 278.18 16.44 o -10 5 1 149.71 155.39 11.77 o -9 5 1 861.36 905.02 42.00 o -8 5 1 305.75 303.94 13.53 o -7 5 1 1168.70 1174.14 47.47 o -6 5 1 273.50 266.46 12.04 o -5 5 1 46.55 47.26 3.91 o -4 5 1 330.61 358.23 11.56 o -3 5 1 3148.11 3201.30 80.63 o -2 5 1 733.24 801.73 17.99 o -1 5 1 9453.68 9260.30 225.46 o 0 5 1 1291.22 1306.67 34.72 o 1 5 1 11015.41 10750.73 262.76 o 2 5 1 594.59 649.60 17.88 o 3 5 1 3340.92 3425.23 87.13 o 4 5 1 371.28 398.25 10.51 o 5 5 1 49.65 48.28 3.11 o 6 5 1 314.57 311.16 10.85 o 7 5 1 1368.60 1365.92 48.52 o 8 5 1 343.46 340.33 13.82 o 9 5 1 829.70 865.26 33.93 o 10 5 1 116.54 122.63 11.44 o 11 5 1 192.76 206.14 16.08 o -10 6 1 139.80 132.59 12.58 o -9 6 1 85.03 91.72 9.04 o -8 6 1 957.16 935.86 40.44 o -7 6 1 155.17 146.77 7.50 o -6 6 1 1830.33 1787.67 67.54 o -5 6 1 293.99 303.13 12.22 o -4 6 1 5911.24 5741.39 141.48 o -3 6 1 979.71 991.99 24.00 o -2 6 1 3122.50 3068.41 76.08 o -1 6 1 655.55 705.94 17.92 o 0 6 1 57.74 39.61 2.24 o 1 6 1 710.14 751.85 21.51 o 2 6 1 2770.43 2724.29 76.05 o 3 6 1 808.30 817.53 22.14 o 4 6 1 6008.05 5865.04 165.93 o 5 6 1 273.05 287.88 10.52 o 6 6 1 2515.10 2606.15 97.64 o 7 6 1 129.94 128.36 7.96 o 8 6 1 803.26 789.71 32.52 o 9 6 1 93.91 102.55 7.68 o 10 6 1 149.43 151.41 12.54 o -10 7 1 213.45 210.28 14.42 o -9 7 1 399.23 398.39 21.04 o -8 7 1 287.51 296.50 18.43 o -7 7 1 358.33 371.51 15.94 o -6 7 1 489.93 505.64 17.59 o -5 7 1 210.75 203.87 7.93 o -4 7 1 830.29 858.32 23.95 o -3 7 1 439.01 425.37 11.99 o -2 7 1 2360.11 2345.43 70.39 o -1 7 1 4442.81 4304.56 110.56 o 0 7 1 4756.10 4792.53 139.00 o 1 7 1 5084.85 4894.99 132.96 o 2 7 1 3120.15 3087.40 78.28 o 3 7 1 456.74 439.41 11.99 o 4 7 1 915.84 938.78 24.05 o 5 7 1 203.80 198.63 7.05 o 6 7 1 594.87 613.71 27.50 o 7 7 1 464.01 474.95 22.04 o 8 7 1 368.61 383.39 15.04 o 9 7 1 370.86 385.86 21.15 o 10 7 1 186.50 189.96 15.17 o -10 8 1 42.79 41.30 9.82 o -9 8 1 348.33 348.14 18.56 o -8 8 1 42.97 42.60 7.94 o -7 8 1 624.23 649.26 33.27 o -6 8 1 28.48 29.17 4.01 o -5 8 1 2458.28 2467.58 69.98 o -4 8 1 49.35 45.91 3.14 o -3 8 1 2012.68 1977.66 50.33 o -2 8 1 275.40 257.02 7.60 o -1 8 1 662.93 656.38 16.16 o 0 8 1 7.49 8.18 2.86 o 1 8 1 632.48 630.46 19.37 o 2 8 1 256.83 237.86 7.48 o 3 8 1 1903.48 1833.91 50.27 o 4 8 1 57.18 51.63 3.16 o 5 8 1 2884.13 2890.75 76.37 o 6 8 1 31.91 30.02 4.89 o 7 8 1 684.67 711.87 27.05 o 8 8 1 40.74 40.56 5.31 o 9 8 1 288.57 294.66 18.54 o 10 8 1 36.84 37.80 9.23 o -9 9 1 62.03 52.02 9.43 o -8 9 1 209.54 218.32 16.41 o -7 9 1 50.19 47.33 8.15 o -6 9 1 358.80 356.35 13.89 o -5 9 1 16.02 18.14 3.13 o -4 9 1 217.53 222.77 7.11 o -3 9 1 547.36 575.14 17.73 o -2 9 1 1702.46 1656.96 48.96 o -1 9 1 958.52 981.81 26.86 o 0 9 1 2133.14 2038.58 66.33 o 1 9 1 1029.94 1036.89 29.78 o 2 9 1 2119.34 2056.77 49.03 o 3 9 1 698.64 726.22 17.78 o 4 9 1 188.69 200.06 7.01 o 5 9 1 14.41 12.82 3.53 o 6 9 1 431.63 422.52 14.01 o 7 9 1 81.25 86.65 6.62 o 8 9 1 267.14 283.78 12.60 o 9 9 1 78.48 67.41 9.76 o -9 10 1 45.81 45.40 9.74 o -8 10 1 310.45 296.88 22.92 o -7 10 1 128.73 125.72 10.53 o -6 10 1 584.14 581.45 21.28 o -5 10 1 449.38 445.92 12.00 o -4 10 1 1373.01 1328.37 38.39 o -3 10 1 283.79 261.30 9.49 o -2 10 1 287.80 295.95 9.58 o -1 10 1 171.34 156.29 5.70 o 0 10 1 744.10 714.47 23.94 o 1 10 1 132.74 125.63 6.29 o 2 10 1 347.15 344.15 9.59 o 3 10 1 381.96 356.91 9.51 o 4 10 1 1605.33 1561.09 38.45 o 5 10 1 360.34 359.02 12.85 o 6 10 1 663.27 662.48 21.39 o 7 10 1 190.13 188.25 9.46 o 8 10 1 220.00 217.05 16.18 o 9 10 1 50.24 45.92 9.72 o -8 11 1 14.82 14.17 9.25 o -7 11 1 224.99 217.00 15.77 o -6 11 1 76.71 77.70 5.84 o -5 11 1 47.70 51.00 4.16 o -4 11 1 62.32 58.41 4.16 o -3 11 1 603.16 606.24 18.88 o -2 11 1 479.67 468.80 13.55 o -1 11 1 1361.58 1340.97 37.72 o 0 11 1 32.21 31.90 4.08 o 1 11 1 1548.96 1517.85 41.94 o 2 11 1 489.28 477.96 13.56 o 3 11 1 763.66 769.32 18.94 o 4 11 1 76.44 72.13 4.24 o 5 11 1 52.18 56.22 4.24 o 6 11 1 71.62 67.99 5.53 o 7 11 1 301.98 299.91 16.16 o 8 11 1 15.45 19.18 9.27 o -8 12 1 6.75 12.14 10.27 o -7 12 1 170.22 154.82 12.84 o -6 12 1 395.27 406.29 19.32 o -5 12 1 670.33 648.26 20.29 o -4 12 1 444.69 454.85 13.38 o -3 12 1 181.05 181.86 7.49 o -2 12 1 255.73 256.83 8.48 o -1 12 1 233.53 231.70 7.68 o 0 12 1 16.53 16.11 3.42 o 1 12 1 194.88 193.88 7.65 o 2 12 1 245.68 245.76 8.41 o 3 12 1 212.59 208.94 7.39 o 4 12 1 448.56 457.17 13.32 o 5 12 1 831.76 819.02 20.41 o 6 12 1 472.70 468.65 16.07 o 7 12 1 129.02 118.03 12.14 o 8 12 1 12.51 10.26 9.74 o -7 13 1 267.75 273.00 17.45 o -6 13 1 73.14 62.78 7.97 o -5 13 1 2.22 1.50 4.23 o -4 13 1 10.44 13.45 4.19 o -3 13 1 394.85 380.62 11.04 o -2 13 1 1113.42 1072.24 31.99 o -1 13 1 426.30 415.69 11.78 o 0 13 1 802.30 802.15 20.51 o 1 13 1 362.80 359.61 11.83 o 2 13 1 1360.80 1309.26 32.07 o 3 13 1 343.03 323.89 10.94 o 4 13 1 13.80 21.69 4.41 o 5 13 1 4.00 2.99 4.93 o 6 13 1 100.25 89.06 7.76 o 7 13 1 224.07 225.07 17.83 o -6 14 1 78.63 81.91 9.28 o -5 14 1 308.62 311.86 12.02 o -4 14 1 129.53 135.89 7.17 o -3 14 1 862.69 839.36 21.03 o -2 14 1 17.42 20.15 4.36 o -1 14 1 166.33 162.10 7.62 o 0 14 1 88.08 94.94 5.02 o 1 14 1 210.62 198.98 7.45 o 2 14 1 11.69 15.68 4.59 o 3 14 1 675.47 667.66 21.00 o 4 14 1 144.44 144.74 7.14 o 5 14 1 430.83 435.25 17.37 o 6 14 1 96.68 93.33 7.42 o -5 15 1 15.51 24.16 7.35 o -4 15 1 6.49 11.87 4.94 o -3 15 1 34.42 38.91 5.22 o -2 15 1 335.92 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