#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/76/2237679.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_2237679_Fobs loop_ _publ_author_name 'Parthasarathy, Mohanadoss' 'Arun Kumar, Kannan' 'Gopalakrishnan, Rengasamy' _publ_section_title ; D-Phenylglycinium bromide ; _journal_coeditor_code PK2465 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o470 _journal_volume 69 _journal_year 2013 _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 5.5240 _cell_length_b 7.4735 _cell_length_c 23.1229 _exptl_crystal_F_000 464.00 _reflns_d_resolution_high 0.7698 _[local]_cod_data_source_file pk2465Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' DPHBA in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 181.69 _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 9317.38 9347.38 253.17 o 4 0 0 1259.41 1224.96 69.61 o 6 0 0 108.18 145.53 17.25 o 1 1 0 18180.10 17848.94 364.15 o 2 1 0 2454.86 2531.66 56.41 o 3 1 0 2003.78 2010.53 49.53 o 4 1 0 2056.57 2100.88 82.31 o 5 1 0 304.02 292.32 16.48 o 6 1 0 515.78 556.10 37.91 o 0 2 0 109.16 128.02 5.39 o 1 2 0 6654.84 6712.40 148.30 o 2 2 0 469.75 429.91 11.28 o 3 2 0 1424.74 1436.98 39.97 o 4 2 0 139.34 133.13 9.21 o 5 2 0 1426.05 1344.41 54.42 o 6 2 0 45.62 36.35 14.72 o 7 2 0 191.85 185.71 23.77 o 1 3 0 2138.12 2064.02 56.28 o 2 3 0 194.93 206.65 7.12 o 3 3 0 2846.87 2743.99 75.21 o 4 3 0 6.56 11.95 6.34 o 5 3 0 364.49 328.60 25.98 o 6 3 0 34.13 7.75 14.56 o 0 4 0 1767.01 1794.70 69.16 o 1 4 0 624.70 670.95 21.73 o 2 4 0 24.84 24.99 2.58 o 3 4 0 400.34 366.39 23.30 o 4 4 0 9.87 -5.87 10.53 o 5 4 0 612.07 639.33 42.53 o 6 4 0 68.92 74.03 17.34 o 1 5 0 1702.52 1704.01 46.61 o 2 5 0 133.85 131.74 8.06 o 3 5 0 700.99 708.82 42.89 o 4 5 0 364.50 311.53 26.21 o 5 5 0 118.84 115.74 17.35 o 6 5 0 139.64 125.71 21.37 o 0 6 0 964.24 954.66 37.48 o 1 6 0 113.37 114.38 4.85 o 2 6 0 1220.83 1178.48 46.60 o 3 6 0 47.65 32.46 12.44 o 4 6 0 54.93 67.44 15.53 o 5 6 0 31.43 40.93 16.34 o 1 7 0 84.87 93.53 5.26 o 2 7 0 621.27 578.31 24.80 o 3 7 0 5.85 11.76 13.76 o 4 7 0 264.26 257.92 23.93 o 0 8 0 955.81 885.61 50.22 o 1 8 0 17.56 14.21 9.56 o 2 8 0 690.29 715.18 30.19 o 3 8 0 72.70 62.67 11.13 o 4 8 0 158.03 199.69 15.02 o 1 9 0 390.52 389.57 18.59 o 2 9 0 38.69 22.38 7.82 o 1 0 1 797.38 775.81 16.32 o 2 0 1 1236.42 1215.56 25.40 o 3 0 1 794.93 769.59 25.48 o 4 0 1 56.47 53.56 5.71 o 5 0 1 2118.42 2157.44 85.16 o 6 0 1 3.06 5.94 9.13 o -6 1 1 122.77 123.85 16.70 o -5 1 1 475.15 462.94 23.84 o -4 1 1 486.15 489.02 18.60 o -3 1 1 2522.36 2453.70 66.29 o -2 1 1 3251.58 3314.33 81.16 o -1 1 1 9185.40 9264.35 195.13 o 1 1 1 9779.49 10054.00 214.32 o 2 1 1 3318.45 3355.75 74.24 o 3 1 1 2439.35 2371.13 66.13 o 4 1 1 532.26 512.02 18.05 o 5 1 1 618.15 570.22 24.17 o 6 1 1 117.91 112.75 16.41 o -7 2 1 50.03 52.12 17.82 o -6 2 1 187.64 162.54 18.97 o -5 2 1 450.79 485.46 30.00 o -4 2 1 869.39 845.37 28.91 o -3 2 1 544.49 536.12 14.60 o -2 2 1 2974.44 3008.25 72.69 o -1 2 1 2663.51 2682.41 68.66 o 0 2 1 7637.99 7836.11 191.13 o 1 2 1 2883.98 2951.59 58.47 o 2 2 1 2919.59 2950.67 72.56 o 3 2 1 416.55 425.85 14.47 o 4 2 1 912.41 875.52 35.25 o 5 2 1 362.56 359.35 19.99 o 6 2 1 196.53 183.55 19.31 o 7 2 1 72.83 97.38 19.14 o -6 3 1 220.55 250.86 23.84 o -5 3 1 395.63 368.94 29.01 o -4 3 1 1625.49 1645.26 49.86 o -3 3 1 757.23 741.65 18.81 o -2 3 1 2689.85 2716.52 75.13 o -1 3 1 98.75 84.97 3.70 o 0 3 1 257.14 283.30 7.20 o 1 3 1 115.35 100.81 3.91 o 2 3 1 2799.62 2811.10 86.99 o 3 3 1 716.01 698.47 21.01 o 4 3 1 1385.52 1372.80 60.44 o 5 3 1 392.90 366.58 27.91 o 6 3 1 269.41 279.41 23.88 o -6 4 1 45.83 49.93 16.60 o -5 4 1 189.58 153.43 18.75 o -4 4 1 485.02 461.28 29.47 o -3 4 1 766.45 767.44 19.02 o -2 4 1 2765.57 2701.96 72.38 o -1 4 1 757.28 757.01 19.33 o 0 4 1 9451.18 9202.32 249.16 o 1 4 1 789.62 814.55 25.07 o 2 4 1 2601.28 2585.66 72.01 o 3 4 1 657.46 665.10 24.40 o 4 4 1 371.99 349.61 29.01 o 5 4 1 179.04 158.59 18.08 o 6 4 1 55.20 32.70 16.39 o -6 5 1 78.16 83.73 20.13 o -5 5 1 68.85 81.91 16.90 o -4 5 1 420.55 423.84 30.14 o -3 5 1 386.65 378.52 24.28 o -2 5 1 321.41 307.30 14.36 o -1 5 1 1441.06 1462.45 42.25 o 0 5 1 45.57 47.15 2.67 o 1 5 1 1625.55 1626.32 42.42 o 2 5 1 351.34 316.05 19.50 o 3 5 1 308.76 296.17 16.10 o 4 5 1 482.05 437.05 30.41 o 5 5 1 66.51 54.34 16.93 o 6 5 1 70.51 65.85 20.06 o -5 6 1 315.40 332.76 30.22 o -4 6 1 112.32 119.45 16.99 o -3 6 1 446.41 435.11 31.72 o -2 6 1 150.99 160.30 10.16 o -1 6 1 193.86 194.93 6.95 o 0 6 1 718.34 722.68 20.32 o 1 6 1 189.00 177.25 6.76 o 2 6 1 211.31 227.38 16.94 o 3 6 1 472.92 482.38 31.47 o 4 6 1 94.22 128.46 17.62 o 5 6 1 314.59 300.71 27.60 o -4 7 1 61.25 39.44 16.13 o -3 7 1 653.92 684.92 30.71 o -2 7 1 139.73 139.59 9.62 o -1 7 1 627.33 652.37 22.94 o 0 7 1 675.41 670.33 19.14 o 1 7 1 727.09 730.74 22.86 o 2 7 1 176.81 165.07 10.02 o 3 7 1 710.39 752.44 44.55 o 4 7 1 48.78 39.28 16.93 o -4 8 1 15.52 9.53 11.16 o -3 8 1 93.01 101.75 11.36 o -2 8 1 153.21 164.61 10.66 o -1 8 1 53.88 57.77 7.17 o 0 8 1 123.20 122.67 8.09 o 1 8 1 58.50 55.81 6.49 o 2 8 1 157.12 157.73 10.86 o 3 8 1 84.16 85.08 9.94 o 4 8 1 20.99 28.69 17.91 o -2 9 1 95.94 84.24 9.31 o -1 9 1 146.79 148.79 9.85 o 0 9 1 14.83 8.83 9.58 o 1 9 1 115.62 125.81 8.90 o 2 9 1 94.11 86.29 8.54 o 1 0 2 446.97 551.26 12.49 o 2 0 2 7580.89 7519.97 166.42 o 3 0 2 1950.47 1846.15 58.81 o 4 0 2 334.03 323.23 13.26 o 5 0 2 2.99 3.93 6.02 o 6 0 2 147.18 148.99 12.47 o -6 1 2 181.11 197.63 20.07 o -5 1 2 341.36 352.80 13.99 o -4 1 2 1012.49 1022.91 30.84 o -3 1 2 2892.81 2946.05 88.56 o -2 1 2 884.58 869.27 20.26 o -1 1 2 1049.45 1056.43 26.18 o 0 1 2 644.79 636.49 15.67 o 1 1 2 1343.60 1376.84 32.64 o 2 1 2 754.82 742.14 20.15 o 3 1 2 2664.28 2674.85 76.23 o 4 1 2 852.57 818.43 30.41 o 5 1 2 241.65 234.79 16.22 o 6 1 2 149.84 154.31 19.61 o -7 2 2 194.83 195.88 23.53 o -6 2 2 197.77 182.87 21.18 o -5 2 2 467.91 499.54 34.80 o -4 2 2 556.10 545.23 20.89 o -3 2 2 2123.04 2139.40 59.10 o -2 2 2 397.39 388.93 10.32 o -1 2 2 7382.58 7554.45 193.17 o 0 2 2 10301.17 9967.32 311.51 o 1 2 2 6565.47 6701.89 154.20 o 3 2 2 2152.40 2154.73 59.12 o 4 2 2 470.67 458.53 18.05 o 5 2 2 479.85 507.23 23.77 o 6 2 2 196.11 192.40 20.99 o 7 2 2 179.63 173.90 23.32 o -6 3 2 28.27 20.83 15.24 o -5 3 2 168.02 177.62 19.25 o -4 3 2 421.94 437.92 17.11 o -3 3 2 1158.15 1123.80 28.38 o -2 3 2 3987.69 3938.27 102.90 o -1 3 2 4181.54 4196.65 119.15 o 0 3 2 4274.20 4413.26 138.14 o 1 3 2 4604.11 4642.86 120.39 o 2 3 2 3714.02 3638.09 91.43 o 3 3 2 1162.22 1131.03 31.64 o 4 3 2 465.88 474.43 21.01 o 5 3 2 196.18 210.88 19.76 o 6 3 2 39.15 46.64 15.76 o -6 4 2 427.46 440.62 34.14 o -5 4 2 287.61 281.36 24.73 o -4 4 2 740.58 758.42 33.50 o -3 4 2 189.05 186.19 6.61 o -2 4 2 1644.95 1510.39 78.48 o -1 4 2 242.32 257.69 6.59 o 0 4 2 329.40 345.79 8.84 o 1 4 2 171.42 180.42 10.13 o 2 4 2 1526.19 1516.76 41.47 o 3 4 2 201.17 187.10 8.60 o 4 4 2 796.00 825.37 47.54 o 5 4 2 292.46 286.12 26.55 o 6 4 2 406.14 436.73 35.35 o -6 5 2 41.85 43.72 19.37 o -5 5 2 283.69 266.26 25.03 o -4 5 2 923.03 917.59 51.70 o -3 5 2 1059.30 1101.01 57.05 o -2 5 2 1800.08 1777.32 57.74 o -1 5 2 735.87 759.85 17.99 o 0 5 2 1146.57 1181.20 32.44 o 1 5 2 619.09 637.34 23.16 o 2 5 2 1893.42 1856.21 57.92 o 3 5 2 898.00 910.85 39.47 o 4 5 2 811.64 784.57 52.03 o 5 5 2 286.74 307.84 26.31 o 6 5 2 41.06 44.37 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1157.60 33.67 o 0 3 3 429.45 503.65 20.06 o 1 3 3 1223.45 1284.11 30.18 o 2 3 3 1109.68 1144.70 29.06 o 3 3 3 1499.31 1503.23 39.05 o 4 3 3 223.40 215.52 10.16 o 5 3 3 737.41 726.57 44.57 o 6 3 3 77.25 68.48 17.94 o -6 4 3 17.73 16.53 15.51 o -5 4 3 84.32 96.66 15.43 o -4 4 3 296.95 321.82 17.14 o -3 4 3 1315.12 1320.34 33.19 o -2 4 3 848.51 835.06 35.97 o -1 4 3 6277.26 6444.59 153.40 o 0 4 3 1383.83 1478.97 36.19 o 1 4 3 6041.92 6160.04 170.79 o 2 4 3 916.53 919.94 22.57 o 3 4 3 1373.81 1341.42 43.05 o 4 4 3 356.77 332.56 24.85 o 5 4 3 69.53 79.58 16.45 o 6 4 3 21.41 30.65 15.51 o -6 5 3 16.68 9.85 16.53 o -5 5 3 122.06 160.14 19.25 o -4 5 3 80.81 90.52 13.80 o -3 5 3 1322.46 1391.22 74.64 o -2 5 3 1020.33 947.05 26.35 o -1 5 3 614.09 619.89 15.87 o 0 5 3 1587.56 1614.68 44.14 o 1 5 3 657.62 625.85 32.65 o 2 5 3 896.17 843.55 29.66 o 3 5 3 1250.81 1267.57 52.23 o 4 5 3 77.69 81.64 14.05 o 5 5 3 93.02 100.84 17.94 o 6 5 3 20.97 24.47 19.16 o -5 6 3 164.66 148.10 21.79 o -4 6 3 655.35 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