#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/68/2016858.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_2016858_Fobs loop_ _publ_author_name 'Lemmerer, Andreas' _publ_section_title ; The hydrogen-bonding patterns of 3-phenylpropylammonium benzoate and 3-phenylpropylammonium 3-iodobenzoate: generation of chiral crystals from achiral molecules ; _journal_coeditor_code FG3065 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o626 _journal_page_last o629 _journal_volume 64 _journal_year 2008 _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 6.9616 _cell_length_b 12.8517 _cell_length_c 17.7512 _exptl_crystal_F_000 760.00 _reflns_d_resolution_high 0.7570 _[local]_cod_data_source_file fg3065IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' 8aG313_a in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 206.93 _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 14281.41 13840.97 189.55 o 4 0 0 1175.78 1099.30 24.87 o 6 0 0 10685.59 10669.07 170.36 o 8 0 0 318.21 273.61 34.83 o 1 1 0 5517.04 5538.24 57.28 o 2 1 0 21023.97 19492.36 191.28 o 3 1 0 500.85 467.48 8.33 o 4 1 0 8960.81 8765.89 92.45 o 5 1 0 43.74 35.74 4.74 o 6 1 0 1743.61 1728.04 26.62 o 7 1 0 423.27 391.72 13.90 o 8 1 0 1158.75 1152.09 45.64 o 9 1 0 8.73 -0.65 25.55 o 0 2 0 11753.58 11665.82 208.17 o 1 2 0 4989.90 4949.93 63.80 o 2 2 0 2641.70 2579.41 32.39 o 3 2 0 11.70 12.00 3.53 o 4 2 0 4711.87 4679.96 53.58 o 5 2 0 5609.85 5557.74 71.05 o 6 2 0 3028.89 3068.63 40.35 o 7 2 0 240.16 242.85 12.59 o 8 2 0 0.49 -14.84 30.95 o 9 2 0 0.94 4.51 55.50 o 1 3 0 13510.46 13554.02 185.25 o 2 3 0 9539.16 9469.63 109.73 o 3 3 0 20062.12 19440.66 208.87 o 4 3 0 2970.48 2910.95 39.08 o 5 3 0 184.61 164.23 8.29 o 6 3 0 86.05 86.45 8.81 o 7 3 0 1862.54 1917.67 43.98 o 8 3 0 622.22 771.60 47.10 o 9 3 0 471.36 473.74 45.11 o 0 4 0 309.90 333.11 15.92 o 1 4 0 17497.69 16890.08 184.30 o 2 4 0 382.27 362.45 35.60 o 3 4 0 363.94 371.87 14.08 o 4 4 0 752.78 792.02 17.00 o 5 4 0 5933.68 5993.70 76.41 o 6 4 0 904.27 885.75 20.49 o 7 4 0 1132.82 1138.79 40.05 o 8 4 0 76.06 40.91 20.61 o 1 5 0 5202.97 5085.05 80.25 o 2 5 0 177.50 220.45 7.38 o 3 5 0 17457.18 17031.29 184.90 o 4 5 0 5.13 1.20 4.34 o 5 5 0 227.44 235.80 9.52 o 6 5 0 977.68 952.63 23.18 o 7 5 0 2362.22 2472.28 80.05 o 8 5 0 28.59 14.58 23.82 o 0 6 0 4656.11 4729.00 79.45 o 1 6 0 20338.98 20716.77 215.15 o 2 6 0 87.91 88.61 5.68 o 3 6 0 438.64 426.78 14.74 o 4 6 0 1204.03 1237.43 21.45 o 5 6 0 6701.49 6966.84 91.19 o 6 6 0 597.98 564.91 18.13 o 7 6 0 441.60 432.91 33.24 o 8 6 0 2.92 -20.13 28.40 o 1 7 0 3204.49 3289.67 40.89 o 2 7 0 7579.61 7449.92 97.70 o 3 7 0 7021.41 7066.19 101.46 o 4 7 0 1196.65 1189.89 26.50 o 5 7 0 14.01 -3.73 8.12 o 6 7 0 105.51 103.15 14.50 o 7 7 0 1166.66 1164.04 72.01 o 8 7 0 713.81 676.91 49.95 o 0 8 0 12947.21 12960.79 186.83 o 1 8 0 3361.06 3312.92 44.45 o 2 8 0 1614.60 1649.99 29.13 o 3 8 0 724.65 746.15 21.49 o 4 8 0 2808.94 2819.35 50.24 o 5 8 0 3123.20 3120.84 68.53 o 6 8 0 2008.61 2071.10 60.06 o 7 8 0 25.89 44.45 28.92 o 8 8 0 11.14 11.53 54.67 o 1 9 0 104.43 123.79 7.46 o 2 9 0 7999.76 8053.39 122.55 o 3 9 0 831.52 824.51 24.04 o 4 9 0 4058.82 4153.48 79.59 o 5 9 0 11.64 28.79 10.81 o 6 9 0 708.12 730.22 53.69 o 7 9 0 1.91 -10.62 22.52 o 0 10 0 2912.87 2910.37 56.96 o 1 10 0 2.16 5.55 5.58 o 2 10 0 4054.10 4115.56 59.10 o 3 10 0 445.06 410.03 14.90 o 4 10 0 3093.77 3259.95 84.85 o 5 10 0 833.82 882.86 33.18 o 6 10 0 1252.37 1238.77 52.99 o 7 10 0 234.26 180.73 27.74 o 1 11 0 2104.01 2094.65 35.75 o 2 11 0 6569.18 6872.74 102.28 o 3 11 0 7.88 8.48 9.19 o 4 11 0 1614.65 1590.56 49.14 o 5 11 0 1062.66 1033.23 59.50 o 6 11 0 358.24 332.73 33.54 o 7 11 0 152.20 133.32 29.96 o 0 12 0 2302.80 2360.78 65.75 o 1 12 0 1229.31 1205.02 31.54 o 2 12 0 1429.02 1485.06 35.51 o 3 12 0 84.25 83.44 9.22 o 4 12 0 2454.40 2492.26 67.09 o 5 12 0 855.97 899.10 37.86 o 6 12 0 556.76 580.33 49.44 o 1 13 0 393.93 410.55 20.38 o 2 13 0 1606.97 1594.97 47.66 o 3 13 0 2520.04 2491.98 81.15 o 4 13 0 16.14 9.59 18.88 o 5 13 0 48.63 48.72 27.59 o 0 14 0 463.02 451.22 68.18 o 1 14 0 3874.60 3855.38 97.34 o 2 14 0 15.46 -13.07 13.17 o 3 14 0 301.79 262.79 35.89 o 4 14 0 230.20 202.20 29.88 o 5 14 0 1207.36 1189.80 62.64 o 1 15 0 1441.71 1459.40 59.24 o 2 15 0 7.39 23.79 25.94 o 3 15 0 1786.95 1728.54 81.79 o 4 15 0 10.39 -9.04 23.54 o 0 16 0 134.54 79.76 30.82 o 1 16 0 1067.97 1085.98 64.43 o 2 16 0 74.21 35.87 34.56 o 3 16 0 73.64 100.16 35.17 o 1 0 1 6541.18 6086.45 69.07 o 2 0 1 11061.96 10421.28 105.87 o 3 0 1 1786.14 1786.62 22.16 o 4 0 1 614.80 699.65 12.37 o 5 0 1 8647.61 8754.92 94.58 o 6 0 1 1312.28 1332.30 22.01 o 7 0 1 706.12 704.57 23.27 o 8 0 1 1627.69 1629.17 51.20 o 9 0 1 612.93 590.92 55.45 o -9 1 1 538.80 656.20 93.94 o -8 1 1 445.71 477.36 22.80 o -7 1 1 1607.76 1722.55 34.29 o -6 1 1 147.08 143.07 8.31 o -5 1 1 166.22 173.12 9.87 o -4 1 1 5356.22 5590.75 61.69 o -3 1 1 16496.14 15561.20 153.95 o -2 1 1 11547.41 11520.93 111.61 o -1 1 1 3332.79 3255.27 37.70 o 1 1 1 3465.46 3401.25 39.82 o 2 1 1 11059.90 10950.39 109.62 o 3 1 1 16603.34 15789.20 181.05 o 4 1 1 5508.67 5803.93 63.39 o 5 1 1 158.57 157.45 7.19 o 6 1 1 187.49 183.13 8.37 o 7 1 1 1601.19 1723.03 34.56 o 8 1 1 404.03 382.66 23.20 o 9 1 1 574.63 602.66 46.82 o -9 2 1 364.15 325.96 45.50 o -8 2 1 141.98 163.42 25.62 o -7 2 1 309.88 313.36 13.67 o -6 2 1 934.14 953.86 18.08 o -5 2 1 6486.89 6422.78 71.96 o -4 2 1 1769.79 1683.41 22.24 o -3 2 1 5798.96 5851.52 74.27 o -2 2 1 4006.48 3847.48 42.73 o -1 2 1 23618.43 22124.32 280.60 o 0 2 1 5653.51 5384.05 59.69 o 1 2 1 24164.78 22842.93 389.11 o 2 2 1 3973.41 3785.56 47.48 o 3 2 1 5987.73 6191.88 67.40 o 4 2 1 1645.28 1532.21 22.60 o 5 2 1 6285.53 6289.54 74.17 o 6 2 1 872.70 882.47 19.12 o 7 2 1 284.42 290.21 15.76 o 8 2 1 141.50 131.26 35.85 o 9 2 1 350.32 329.25 37.55 o -9 3 1 125.33 120.10 26.82 o -8 3 1 782.96 803.57 59.33 o -7 3 1 1579.94 1612.43 38.80 o -6 3 1 1661.03 1693.01 29.70 o -5 3 1 431.08 446.59 11.13 o -4 3 1 3063.71 2891.52 37.10 o -3 3 1 6011.26 5919.83 69.49 o -2 3 1 9825.87 9513.37 121.08 o -1 3 1 3920.17 3995.60 48.79 o 0 3 1 252.33 238.11 30.33 o 1 3 1 3917.75 3989.60 58.80 o 2 3 1 9783.11 9577.40 141.93 o 3 3 1 6142.23 6083.53 74.80 o 4 3 1 3018.79 2819.50 40.89 o 5 3 1 363.32 360.01 12.46 o 6 3 1 1661.53 1673.92 30.55 o 7 3 1 1644.06 1653.19 39.00 o 8 3 1 777.05 757.67 43.39 o 9 3 1 126.58 108.16 30.72 o -8 4 1 8.40 -20.17 20.17 o -7 4 1 363.18 350.06 22.16 o -6 4 1 3211.79 3253.28 48.13 o -5 4 1 177.13 183.33 9.93 o -4 4 1 6391.75 6397.02 76.54 o -3 4 1 1937.08 1931.44 27.16 o -2 4 1 3602.88 3544.14 52.33 o -1 4 1 3705.20 3779.84 57.28 o 0 4 1 14198.32 13677.16 144.70 o 1 4 1 3569.39 3639.97 48.14 o 2 4 1 3601.47 3583.32 69.25 o 3 4 1 1979.66 1939.10 28.16 o 4 4 1 6234.75 6258.44 86.05 o 5 4 1 258.43 283.15 10.82 o 6 4 1 3374.14 3441.68 52.60 o 7 4 1 383.47 389.37 19.71 o 8 4 1 12.00 -17.55 19.13 o -8 5 1 1573.11 1635.42 71.70 o -7 5 1 48.98 45.94 15.07 o -6 5 1 840.05 864.83 25.69 o -5 5 1 972.15 984.79 19.22 o -4 5 1 3072.32 3026.33 47.40 o -3 5 1 35.72 46.74 6.48 o -2 5 1 19483.76 19242.17 207.44 o -1 5 1 1951.36 1947.85 30.02 o 0 5 1 2374.33 2452.25 39.15 o 1 5 1 1964.32 1979.23 29.13 o 2 5 1 18898.75 18764.29 285.09 o 3 5 1 43.12 66.43 10.38 o 4 5 1 3144.69 3096.12 43.32 o 5 5 1 1017.74 1022.11 20.44 o 6 5 1 882.41 883.56 21.76 o 7 5 1 58.18 78.76 15.06 o 8 5 1 1553.05 1646.60 66.92 o -8 6 1 127.52 125.77 32.74 o -7 6 1 173.49 108.63 21.63 o -6 6 1 3027.87 3077.20 61.38 o -5 6 1 309.29 323.68 11.23 o -4 6 1 4888.47 5000.77 62.64 o -3 6 1 1411.33 1476.45 23.97 o -2 6 1 319.14 264.58 8.86 o -1 6 1 2580.05 2589.30 31.52 o 0 6 1 18424.12 18339.43 188.02 o 1 6 1 2455.52 2451.82 34.14 o 2 6 1 271.73 224.89 10.36 o 3 6 1 1422.18 1424.82 32.93 o 4 6 1 4937.58 5060.77 75.29 o 5 6 1 300.99 288.73 13.32 o 6 6 1 3118.85 3178.88 62.10 o 7 6 1 181.52 200.74 19.41 o 8 6 1 121.11 97.10 29.76 o -8 7 1 675.61 661.01 51.92 o -7 7 1 486.31 519.99 39.60 o -6 7 1 380.62 406.27 18.25 o -5 7 1 686.22 676.93 22.24 o -4 7 1 2253.92 2312.22 42.48 o -3 7 1 2378.79 2273.20 42.23 o -2 7 1 5048.24 4993.50 77.03 o -1 7 1 2277.14 2258.12 29.66 o 0 7 1 1847.95 1905.14 30.72 o 1 7 1 2065.53 2048.54 29.16 o 2 7 1 5144.23 5065.70 67.58 o 3 7 1 2470.65 2408.07 44.13 o 4 7 1 2200.83 2163.06 44.71 o 5 7 1 669.86 613.02 26.18 o 6 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257.31 248.40 15.67 o -1 12 1 1786.92 1863.26 40.48 o 0 12 1 4867.47 5001.45 89.84 o 1 12 1 1783.81 1806.19 40.74 o 2 12 1 277.92 257.12 17.91 o 3 12 1 249.44 249.30 20.45 o 4 12 1 532.46 499.43 32.77 o 5 12 1 1371.21 1358.88 49.97 o 6 12 1 552.83 496.18 40.28 o -5 13 1 215.29 226.27 47.39 o -4 13 1 741.51 639.35 40.97 o -3 13 1 1384.91 1384.05 49.32 o -2 13 1 1746.05 1675.57 49.76 o -1 13 1 495.28 488.86 26.23 o 0 13 1 683.04 640.20 25.07 o 1 13 1 567.27 563.26 23.38 o 2 13 1 1871.33 1870.38 56.22 o 3 13 1 1388.30 1362.22 48.40 o 4 13 1 707.15 611.51 41.71 o 5 13 1 221.06 193.44 27.01 o -5 14 1 194.12 163.66 32.84 o -4 14 1 1059.56 1037.72 53.97 o -3 14 1 138.28 136.92 22.64 o -2 14 1 392.70 437.10 25.70 o -1 14 1 631.73 595.43 32.86 o 0 14 1 1268.70 1243.53 39.58 o 1 14 1 618.34 624.86 32.04 o 2 14 1 392.07 379.44 24.11 o 3 14 1 139.58 94.37 30.29 o 4 14 1 1110.60 1058.78 62.84 o 5 14 1 201.94 157.06 34.07 o -4 15 1 512.72 488.40 60.66 o -3 15 1 88.78 80.09 34.10 o -2 15 1 1721.34 1592.40 81.32 o -1 15 1 273.28 237.30 23.56 o 0 15 1 2.97 12.35 18.75 o 1 15 1 262.47 219.86 23.04 o 2 15 1 1752.64 1708.55 81.09 o 3 15 1 83.88 54.85 31.30 o 4 15 1 521.09 465.42 50.26 o -3 16 1 205.48 166.22 43.00 o -2 16 1 286.93 172.52 35.74 o -1 16 1 125.32 59.72 26.77 o 0 16 1 1648.98 1588.02 64.16 o 1 16 1 122.07 110.74 29.18 o 2 16 1 270.58 220.09 37.05 o 3 16 1 201.64 146.61 36.18 o 1 0 2 1919.30 1815.47 23.45 o 2 0 2 27787.96 25767.38 253.86 o 3 0 2 600.84 485.49 9.27 o 4 0 2 12453.39 12456.77 128.11 o 5 0 2 648.44 653.05 13.89 o 6 0 2 1501.30 1526.77 25.15 o 7 0 2 630.34 664.64 20.58 o 8 0 2 50.86 74.33 18.19 o 9 0 2 109.56 146.87 33.96 o -9 1 2 156.13 208.86 47.96 o -8 1 2 1769.73 1743.97 54.71 o -7 1 2 108.88 97.19 12.74 o -6 1 2 1125.70 1128.38 21.57 o -5 1 2 3307.36 3336.25 41.64 o -4 1 2 2633.65 2504.52 31.73 o -3 1 2 214.12 242.91 5.88 o -2 1 2 15508.12 15050.12 151.93 o -1 1 2 8661.50 8198.57 91.00 o 0 1 2 298.04 345.06 8.64 o 1 1 2 9349.66 8860.44 90.91 o 2 1 2 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