#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/80/2208061.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_2208061_Fobs loop_ _publ_author_name 'Hartung, Jens' 'Kopf, Thomas' 'Svoboda, Ingrid' 'Fuess, Hartmut' _publ_section_title ; Trimethylammonium bromide at 100 K ; _journal_coeditor_code FL6208 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o570 _journal_page_last o572 _journal_volume 62 _journal_year 2006 _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 105.700 _cell_angle_gamma 90.000 _cell_length_a 5.3490 _cell_length_b 8.0230 _cell_length_c 6.7900 _exptl_crystal_F_000 140.00 _reflns_d_resolution_high 0.8006 _[local]_cod_data_source_file fl6208Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' HAR132_100K P21/M' _shelx_refln_list_code 4 _shelx_f_calc_maximum 83.22 _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' '-x, -y, -z' 'x, -y-1/2, z' 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 2332.19 2425.75 30.90 o 3 0 0 1100.04 1127.60 38.18 o 4 0 0 273.64 270.77 52.15 o 5 0 0 176.69 149.49 61.99 o 6 0 0 30.22 30.92 104.18 o 1 1 0 13.64 51.23 11.18 o 2 1 0 627.53 643.87 25.94 o 3 1 0 975.71 984.78 33.04 o 4 1 0 889.87 891.72 44.43 o 5 1 0 557.16 610.83 59.61 o 6 1 0 654.66 669.77 136.27 o 0 2 0 5616.85 5788.81 43.40 o 1 2 0 2606.63 2762.24 31.25 o 2 2 0 1548.22 1565.45 36.80 o 3 2 0 951.81 924.97 38.57 o 4 2 0 404.04 386.03 47.74 o 5 2 0 50.72 73.22 45.54 o 6 2 0 0.21 102.50 61.02 o 1 3 0 68.56 94.76 13.30 o 2 3 0 1650.03 1629.33 43.84 o 3 3 0 313.61 325.22 41.40 o 4 3 0 999.22 956.29 59.98 o 5 3 0 355.85 326.46 72.90 o 6 3 0 501.95 620.15 118.54 o 0 4 0 2352.85 2566.12 48.39 o 1 4 0 1608.19 1632.25 29.90 o 2 4 0 1195.90 1194.79 37.89 o 3 4 0 651.90 604.84 55.05 o 4 4 0 396.86 306.12 72.42 o 5 4 0 13.67 49.30 62.46 o 1 5 0 20.11 35.79 22.25 o 2 5 0 522.87 459.31 35.53 o 3 5 0 411.59 405.66 46.63 o 4 5 0 502.82 506.80 58.19 o 5 5 0 280.48 259.19 80.34 o 0 6 0 2275.66 2480.37 99.22 o 1 6 0 517.30 514.36 54.02 o 2 6 0 741.62 692.62 43.68 o 3 6 0 508.82 574.78 53.78 o 4 6 0 126.87 141.97 53.09 o 5 6 0 68.57 121.77 63.66 o 1 7 0 32.28 55.19 42.55 o 2 7 0 137.69 131.55 46.44 o 3 7 0 382.27 386.65 76.01 o 4 7 0 210.51 232.55 73.01 o 0 8 0 983.60 888.57 99.95 o 1 8 0 352.71 329.98 72.10 o 2 8 0 347.24 403.14 73.99 o 3 8 0 231.44 165.45 61.24 o 1 9 0 1.08 95.05 71.38 o 2 9 0 182.79 154.92 79.15 o 0 10 0 282.84 192.86 188.19 o -6 0 1 299.80 403.54 126.28 o -5 0 1 1034.48 1075.84 107.84 o -4 0 1 1069.35 1024.03 55.80 o -3 0 1 1115.63 1038.28 53.26 o -2 0 1 2848.70 2743.12 40.45 o -1 0 1 1046.09 958.16 19.89 o 1 0 1 3.92 23.20 10.81 o 2 0 1 87.84 91.69 24.45 o 3 0 1 179.67 202.79 41.76 o 4 0 1 598.76 622.33 64.50 o 5 0 1 497.18 595.43 95.49 o 6 0 1 264.40 159.15 137.15 o -6 1 1 1.12 109.29 60.98 o -5 1 1 11.15 79.63 39.25 o -4 1 1 82.77 95.55 35.35 o -3 1 1 520.19 511.08 30.32 o -2 1 1 1153.33 1163.66 28.88 o -1 1 1 3988.05 4279.53 33.18 o 1 1 1 6925.33 7064.00 31.03 o 2 1 1 2220.98 2231.97 58.66 o 3 1 1 1188.19 1109.95 35.36 o 4 1 1 846.88 769.81 57.62 o 5 1 1 178.95 154.68 65.96 o 6 1 1 146.80 154.65 101.70 o -6 2 1 325.34 473.49 134.32 o -5 2 1 1047.63 1015.28 68.06 o -4 2 1 749.81 729.50 47.80 o -3 2 1 1567.55 1569.95 57.84 o -2 2 1 810.65 803.04 32.80 o -1 2 1 2035.60 2008.09 32.42 o 0 2 1 153.11 184.85 16.03 o 1 2 1 100.30 111.35 17.57 o 2 2 1 22.15 44.87 16.96 o 3 2 1 494.27 468.70 31.15 o 4 2 1 340.74 319.92 52.88 o 5 2 1 547.31 535.25 97.66 o 6 2 1 274.43 200.25 66.35 o -6 3 1 21.13 88.29 75.51 o -5 3 1 11.01 49.60 53.85 o -4 3 1 2.43 56.13 31.70 o -3 3 1 518.92 523.85 49.05 o -2 3 1 1026.28 987.99 28.68 o -1 3 1 1375.04 1302.29 26.93 o 0 3 1 2679.90 2717.06 32.87 o 1 3 1 2375.08 2278.22 33.80 o 2 3 1 1926.78 1907.16 40.63 o 3 3 1 967.63 959.94 56.28 o 4 3 1 466.48 425.34 60.86 o 5 3 1 369.45 308.75 69.19 o -6 4 1 259.31 241.79 81.67 o -5 4 1 865.77 856.40 89.66 o -4 4 1 498.11 542.42 53.89 o -3 4 1 1235.77 1203.96 159.93 o -2 4 1 322.91 341.00 31.01 o -1 4 1 1230.82 1289.10 22.80 o 0 4 1 151.60 140.74 14.62 o 1 4 1 44.32 77.18 23.51 o 2 4 1 55.77 58.45 23.50 o 3 4 1 521.24 497.86 45.47 o 4 4 1 207.96 229.55 46.05 o 5 4 1 465.69 564.86 81.59 o -5 5 1 0.40 70.46 68.37 o -4 5 1 14.27 37.83 39.85 o -3 5 1 249.24 296.05 69.73 o -2 5 1 580.66 566.72 33.98 o -1 5 1 1346.56 1314.64 49.66 o 0 5 1 862.97 831.25 49.27 o 1 5 1 1988.67 1882.84 55.25 o 2 5 1 1038.26 995.86 41.30 o 3 5 1 575.32 611.22 53.15 o 4 5 1 432.99 441.19 60.52 o 5 5 1 160.81 184.37 66.30 o -5 6 1 489.90 407.93 70.28 o -4 6 1 495.20 521.85 65.22 o -3 6 1 370.38 420.31 66.81 o -2 6 1 631.32 633.00 58.94 o -1 6 1 305.21 287.42 39.07 o 0 6 1 85.08 70.62 32.26 o 1 6 1 4.41 30.85 24.86 o 2 6 1 17.92 39.06 29.46 o 3 6 1 84.94 96.29 39.08 o 4 6 1 305.54 285.96 61.37 o -4 7 1 25.19 70.03 60.71 o -3 7 1 127.52 165.59 54.55 o -2 7 1 293.17 210.30 54.70 o -1 7 1 839.01 884.80 76.81 o 0 7 1 259.87 377.82 78.08 o 1 7 1 1358.86 1271.06 83.82 o 2 7 1 519.97 549.44 59.43 o 3 7 1 319.82 356.13 68.36 o 4 7 1 313.31 372.29 83.97 o -3 8 1 249.71 269.69 69.77 o -2 8 1 263.35 312.87 67.13 o -1 8 1 221.95 186.03 57.69 o 0 8 1 35.76 145.87 66.31 o 1 8 1 1.95 29.18 56.36 o 2 8 1 0.36 110.82 52.35 o 3 8 1 75.41 140.97 68.31 o -2 9 1 197.44 184.63 72.92 o -1 9 1 203.23 204.74 67.96 o 0 9 1 297.62 384.83 77.84 o 1 9 1 419.86 443.29 108.39 o 2 9 1 352.25 287.41 94.21 o -6 0 2 333.83 496.18 171.56 o -5 0 2 7.21 41.50 92.61 o -4 0 2 15.55 78.23 38.55 o -3 0 2 1.73 38.65 23.25 o -2 0 2 1159.98 1103.43 29.19 o -1 0 2 515.16 446.12 19.72 o 0 0 2 5669.95 5792.39 43.49 o 1 0 2 468.63 510.01 21.45 o 2 0 2 2812.00 2939.54 39.29 o 3 0 2 1630.15 1691.25 80.78 o 4 0 2 574.61 618.61 155.53 o 5 0 2 725.24 628.81 113.58 o -6 1 2 424.83 342.82 130.57 o -5 1 2 438.66 401.04 83.79 o -4 1 2 1434.47 1483.36 47.10 o -3 1 2 1636.93 1653.12 33.72 o -2 1 2 1086.27 1101.24 21.75 o -1 1 2 2364.85 2320.38 22.67 o 0 1 2 1443.27 1342.37 19.64 o 1 1 2 539.52 505.48 20.12 o 2 1 2 0.86 44.23 15.28 o 3 1 2 15.99 35.00 28.59 o 4 1 2 95.31 136.35 63.92 o 5 1 2 253.38 237.60 80.63 o -6 2 2 175.15 283.47 117.06 o -5 2 2 54.83 77.80 52.99 o -4 2 2 2.74 34.09 38.13 o -3 2 2 0.73 34.90 22.19 o -2 2 2 497.20 501.88 27.56 o -1 2 2 1348.07 1337.88 25.28 o 0 2 2 1833.10 1800.15 25.60 o 1 2 2 1613.28 1596.41 25.80 o 2 2 2 1789.64 1809.00 36.73 o 3 2 2 1582.04 1540.60 39.06 o 4 2 2 688.06 627.09 54.72 o 5 2 2 390.87 387.00 75.35 o -6 3 2 281.30 236.49 78.09 o -5 3 2 302.33 319.23 75.56 o -4 3 2 1547.20 1534.11 65.95 o -3 3 2 770.44 717.90 43.05 o -2 3 2 2101.35 1958.55 36.84 o -1 3 2 768.59 773.47 23.96 o 0 3 2 910.84 895.56 27.81 o 1 3 2 554.59 567.74 22.35 o 2 3 2 76.98 82.21 25.50 o 3 3 2 63.61 69.46 28.87 o 4 3 2 250.17 217.46 46.27 o 5 3 2 136.80 190.99 72.81 o -6 4 2 103.13 103.79 92.63 o -5 4 2 71.52 115.15 62.34 o -4 4 2 23.17 33.99 38.11 o -3 4 2 1.83 15.47 27.53 o -2 4 2 319.65 333.69 34.86 o -1 4 2 722.27 707.85 32.97 o 0 4 2 1023.72 1005.45 31.23 o 1 4 2 1320.95 1234.18 39.17 o 2 4 2 1319.78 1296.15 52.35 o 3 4 2 1161.62 1102.84 56.17 o 4 4 2 561.96 657.50 68.92 o 5 4 2 229.81 235.60 76.74 o -5 5 2 225.60 229.24 77.63 o -4 5 2 863.61 741.99 119.06 o -3 5 2 829.54 752.32 66.51 o -2 5 2 865.78 856.50 49.60 o -1 5 2 720.59 733.17 42.02 o 0 5 2 492.13 544.83 31.26 o 1 5 2 201.30 237.63 35.04 o 2 5 2 1.54 32.26 26.63 o 3 5 2 1.55 42.69 34.37 o 4 5 2 78.78 96.37 50.14 o -5 6 2 1.69 72.08 68.16 o -4 6 2 2.47 39.21 61.54 o -3 6 2 5.91 40.65 41.46 o -2 6 2 213.71 190.24 38.56 o -1 6 2 225.00 209.76 35.83 o 0 6 2 1093.35 1088.69 54.70 o 1 6 2 389.43 424.05 44.54 o 2 6 2 1045.28 1014.73 61.74 o 3 6 2 743.68 817.50 81.28 o 4 6 2 223.54 305.72 76.63 o -4 7 2 417.55 404.74 102.55 o -3 7 2 625.21 757.55 116.06 o -2 7 2 289.27 450.15 76.03 o -1 7 2 523.92 539.70 51.80 o 0 7 2 277.95 275.72 54.93 o 1 7 2 86.49 65.85 41.27 o 2 7 2 4.48 79.65 40.88 o 3 7 2 9.62 104.05 60.22 o -3 8 2 0.51 101.56 82.80 o -2 8 2 101.22 208.61 71.61 o -1 8 2 186.07 135.66 53.65 o 0 8 2 462.56 562.45 98.47 o 1 8 2 228.35 267.25 119.12 o 2 8 2 506.00 493.47 96.17 o 3 8 2 390.61 347.64 110.15 o -2 9 2 270.77 383.30 95.10 o -1 9 2 144.77 167.96 94.96 o 0 9 2 170.17 138.68 75.39 o 1 9 2 81.63 117.49 80.66 o -6 0 3 86.99 232.44 135.08 o -5 0 3 596.59 646.10 168.52 o -4 0 3 714.98 706.10 107.98 o -3 0 3 1307.67 1349.26 59.13 o -2 0 3 3137.89 3171.25 50.22 o -1 0 3 923.02 940.70 28.75 o 0 0 3 1684.31 1758.19 39.40 o 1 0 3 761.04 763.69 26.37 o 2 0 3 405.74 411.73 39.03 o 3 0 3 60.42 71.34 39.10 o 4 0 3 17.56 71.65 55.74 o 5 0 3 18.68 111.63 59.46 o -6 1 3 122.21 196.02 114.34 o -5 1 3 369.46 398.24 95.75 o -4 1 3 109.60 113.16 39.58 o -3 1 3 4.54 40.54 20.32 o -2 1 3 61.10 73.85 15.56 o -1 1 3 541.53 524.85 17.97 o 0 1 3 441.40 422.12 19.28 o 1 1 3 2182.27 2127.90 38.18 o 2 1 3 869.93 869.81 31.71 o 3 1 3 1048.51 1015.53 42.05 o 4 1 3 1172.45 1192.50 65.66 o 5 1 3 287.19 363.45 75.96 o -6 2 3 126.72 140.28 93.21 o -5 2 3 576.63 458.99 68.03 o -4 2 3 401.35 320.37 53.39 o -3 2 3 1804.17 1814.76 47.37 o -2 2 3 1639.67 1589.91 34.19 o -1 2 3 1509.15 1462.27 26.37 o 0 2 3 1274.37 1209.83 22.74 o 1 2 3 649.76 651.18 35.93 o 2 2 3 585.64 602.54 42.41 o 3 2 3 2.73 69.66 34.59 o 4 2 3 5.41 69.02 45.01 o 5 2 3 43.22 122.39 59.12 o -6 3 3 220.68 277.39 95.58 o -5 3 3 131.15 132.69 60.54 o -4 3 3 268.91 269.63 54.26 o -3 3 3 18.49 18.99 21.30 o -2 3 3 0.55 17.58 16.27 o -1 3 3 152.31 138.01 26.71 o 0 3 3 844.54 840.07 39.46 o 1 3 3 750.80 754.68 51.47 o 2 3 3 1123.28 1096.74 48.25 o 3 3 3 794.07 787.44 56.34 o 4 3 3 778.39 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0 7 3 98.38 95.89 46.18 o 1 7 3 624.90 534.07 83.21 o 2 7 3 218.07 256.82 55.06 o 3 7 3 356.21 424.92 87.55 o -3 8 3 333.23 433.77 103.37 o -2 8 3 465.67 374.21 148.33 o -1 8 3 274.38 378.61 104.09 o 0 8 3 286.88 310.13 92.38 o 1 8 3 165.95 100.08 68.34 o 2 8 3 113.77 114.56 65.23 o -2 9 3 0.13 56.47 84.75 o -1 9 3 17.22 126.10 138.01 o 0 9 3 152.02 123.39 77.88 o 1 9 3 170.13 196.57 126.12 o -6 0 4 419.58 371.62 150.44 o -5 0 4 190.53 109.92 115.36 o -4 0 4 440.67 588.72 84.32 o -3 0 4 352.32 418.04 44.64 o -2 0 4 41.13 51.96 21.11 o -1 0 4 65.26 93.10 26.05 o 0 0 4 349.34 352.36 40.21 o 1 0 4 89.51 120.20 32.45 o 2 0 4 1125.48 1149.35 66.18 o 3 0 4 674.45 621.86 75.22 o 4 0 4 368.91 280.79 66.91 o -6 1 4 89.23 123.32 91.28 o -5 1 4 109.37 158.96 78.90 o -4 1 4 565.87 609.38 55.76 o -3 1 4 808.15 799.19 37.71 o -2 1 4 1071.59 1084.20 28.83 o -1 1 4 2385.32 2305.90 33.33 o 0 1 4 1207.92 1167.54 34.82 o 1 1 4 1089.64 1085.08 39.10 o 2 1 4 493.79 540.75 41.28 o 3 1 4 266.23 311.57 60.22 o 4 1 4 42.54 121.99 57.86 o -6 2 4 250.91 446.27 135.35 o -5 2 4 331.35 330.85 94.67 o -4 2 4 233.98 319.08 48.42 o -3 2 4 344.43 346.81 41.88 o -2 2 4 1.15 36.36 16.82 o -1 2 4 0.37 24.57 12.17 o 0 2 4 88.69 66.48 27.24 o 1 2 4 385.44 360.51 41.66 o 2 2 4 613.91 644.46 62.50 o 3 2 4 686.77 693.82 69.34 o 4 2 4 439.14 502.14 114.68 o -6 3 4 33.79 138.33 144.10 o -5 3 4 88.37 176.94 69.48 o -4 3 4 745.11 716.98 57.13 o -3 3 4 316.03 301.03 42.95 o -2 3 4 1371.41 1373.49 45.81 o -1 3 4 1261.96 1295.04 42.34 o 0 3 4 1118.11 1114.38 46.28 o 1 3 4 969.65 931.78 61.40 o 2 3 4 223.96 240.39 60.17 o 3 3 4 557.37 597.06 95.34 o 4 3 4 2.46 69.91 70.07 o -5 4 4 310.75 232.53 93.65 o -4 4 4 118.92 179.66 68.41 o -3 4 4 334.73 290.12 53.80 o -2 4 4 1.98 57.20 27.15 o -1 4 4 0.83 23.12 22.71 o 0 4 4 57.40 50.60 28.62 o 1 4 4 390.39 374.78 76.42 o 2 4 4 390.70 455.74 63.56 o 3 4 4 529.55 634.54 84.95 o 4 4 4 349.97 471.89 102.61 o -5 5 4 70.77 203.83 103.01 o -4 5 4 392.43 408.27 85.45 o -3 5 4 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