#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/01/2210107.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_2210107_Fobs loop_ _publ_author_name 'Gainsford, Graeme J.' 'Kemmitt, Tim' _publ_section_title ; Redetermination of trimethylammonium iodide at 93 K ; _journal_coeditor_code BT2152 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3723 _journal_page_last o3724 _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 103.801 _cell_angle_gamma 90.000 _cell_length_a 5.5309 _cell_length_b 8.2737 _cell_length_c 7.1000 _exptl_crystal_F_000 176.00 _reflns_d_resolution_high 0.7585 _[local]_cod_data_source_file bt2152Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TNBI in P2(1)/m TMEAMA (REVERSED CELL) coords' _shelx_refln_list_code 4 _shelx_f_calc_maximum 85.92 _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 1 0 0 3285.16 3331.61 52.41 o 2 0 0 5772.53 5427.13 188.74 o 3 0 0 3077.21 2945.03 42.71 o 4 0 0 967.41 968.02 11.78 o 5 0 0 442.06 436.17 10.24 o 6 0 0 1.37 4.28 1.52 o 1 1 0 186.26 187.30 1.98 o 2 1 0 1474.60 1454.03 12.17 o 3 1 0 2265.61 2263.01 31.14 o 4 1 0 2252.14 2200.41 36.62 o 5 1 0 1652.18 1653.43 15.47 o 6 1 0 1852.66 1859.16 22.99 o 1 2 0 6412.55 6746.91 103.41 o 2 2 0 4295.47 4337.40 33.37 o 3 2 0 2554.79 2557.89 20.38 o 4 2 0 1181.68 1179.18 11.61 o 5 2 0 221.76 226.39 4.10 o 6 2 0 12.17 13.49 1.44 o 1 3 0 7.72 9.34 0.47 o 2 3 0 2764.44 2802.27 24.49 o 3 3 0 1048.17 1033.51 7.90 o 4 3 0 2299.17 2240.47 24.21 o 5 3 0 1313.05 1298.55 12.91 o 6 3 0 1482.10 1402.65 25.63 o 0 4 0 5797.22 5858.25 60.74 o 1 4 0 4474.63 4486.96 62.84 o 2 4 0 3380.72 3387.58 26.69 o 3 4 0 1737.56 1731.71 13.61 o 4 4 0 1106.64 1081.88 10.77 o 5 4 0 111.94 111.69 2.83 o 6 4 0 25.35 25.42 1.96 o 1 5 0 80.16 73.36 1.32 o 2 5 0 1110.35 1115.81 8.25 o 3 5 0 1066.56 1067.48 9.88 o 4 5 0 1444.51 1419.97 11.08 o 5 5 0 1042.74 1022.29 11.07 o 0 6 0 5031.18 5045.36 70.62 o 1 6 0 1973.46 1952.56 17.09 o 2 6 0 2233.65 2218.24 19.19 o 3 6 0 1421.61 1454.15 15.72 o 4 6 0 483.27 470.08 5.84 o 5 6 0 223.51 221.95 5.28 o 1 7 0 134.78 137.82 6.53 o 2 7 0 379.12 382.56 4.72 o 3 7 0 940.11 936.91 11.69 o 4 7 0 799.33 811.44 8.85 o 0 8 0 2568.78 2572.65 35.88 o 1 8 0 1286.53 1263.87 11.24 o 2 8 0 1290.12 1287.00 13.12 o 3 8 0 785.06 817.10 11.09 o 4 8 0 349.57 355.84 6.78 o 1 9 0 17.12 19.03 1.36 o 2 9 0 423.40 425.30 5.63 o 3 9 0 326.27 331.06 6.57 o 0 10 0 955.37 950.04 16.26 o 1 10 0 984.61 965.01 11.65 o 2 10 0 617.09 614.13 11.05 o -6 0 1 1168.87 1203.33 15.86 o -5 0 1 2876.02 2871.62 40.87 o -4 0 1 2978.01 2941.46 36.34 o -3 0 1 2793.48 2784.84 34.49 o -2 0 1 5180.29 5322.28 127.05 o -1 0 1 2100.25 2144.66 26.09 o 0 0 1 552.42 575.96 10.90 o 1 0 1 6.56 6.94 0.89 o 2 0 1 207.68 197.73 4.55 o 3 0 1 591.32 596.48 10.90 o 4 0 1 1354.86 1405.18 22.52 o 5 0 1 1404.07 1379.63 23.53 o 6 0 1 887.01 874.99 18.13 o -7 1 1 282.49 274.89 9.33 o -6 1 1 0.74 2.68 1.13 o -5 1 1 0.84 5.62 1.24 o -4 1 1 313.34 311.41 3.79 o -3 1 1 1451.54 1433.15 14.08 o -2 1 1 3330.05 3318.95 23.81 o 0 1 1 2980.57 3183.54 30.92 o 2 1 1 5369.41 4888.36 75.87 o 3 1 1 3165.53 3159.27 38.93 o 4 1 1 2139.35 2128.75 23.31 o 5 1 1 678.66 686.38 10.11 o 6 1 1 357.95 348.18 7.21 o -6 2 1 1243.15 1234.45 24.84 o -5 2 1 2730.54 2713.09 23.70 o -4 2 1 2388.10 2371.36 18.46 o -3 2 1 3549.50 3530.76 22.74 o -2 2 1 2201.05 2160.11 14.41 o -1 2 1 3500.63 3536.82 32.93 o 0 2 1 404.66 408.49 6.77 o 1 2 1 70.40 65.59 0.90 o 2 2 1 0.39 1.11 0.73 o 3 2 1 1035.25 1050.91 7.88 o 4 2 1 967.18 949.68 14.38 o 5 2 1 1400.81 1416.45 17.00 o 6 2 1 917.76 900.51 13.19 o -6 3 1 35.93 36.25 1.78 o -5 3 1 60.01 63.17 2.08 o -4 3 1 81.20 82.05 1.69 o -3 3 1 1501.43 1489.06 9.68 o -2 3 1 2757.85 2737.60 21.06 o -1 3 1 3887.26 3875.58 29.61 o 0 3 1 6368.62 6538.19 113.75 o 1 3 1 5980.99 5962.55 73.66 o 2 3 1 4691.84 4702.23 67.18 o 3 3 1 2879.50 2845.87 22.40 o 4 3 1 1397.20 1410.22 16.27 o 5 3 1 956.04 952.21 12.81 o 6 3 1 149.17 153.37 4.67 o -6 4 1 1064.65 1027.31 17.39 o -5 4 1 2249.39 2199.57 19.69 o -4 4 1 1758.40 1740.16 12.91 o -3 4 1 2980.27 2980.67 20.93 o -2 4 1 1170.18 1147.36 8.38 o -1 4 1 2385.01 2411.30 19.25 o 0 4 1 337.67 339.02 3.02 o 1 4 1 57.50 61.20 1.01 o 2 4 1 13.83 20.18 0.93 o 3 4 1 1040.79 1044.74 8.18 o 4 4 1 659.27 655.35 7.53 o 5 4 1 1187.79 1160.21 14.92 o 6 4 1 775.60 771.05 15.86 o -6 5 1 5.32 10.68 1.58 o -5 5 1 10.45 10.80 1.38 o -4 5 1 123.09 137.94 6.65 o -3 5 1 871.83 867.77 8.50 o -2 5 1 1703.21 1718.71 12.70 o -1 5 1 3390.45 3401.96 29.99 o 0 5 1 2840.76 2800.56 20.88 o 1 5 1 4736.36 4760.10 36.09 o 2 5 1 2900.95 2886.44 24.00 o 3 5 1 1948.04 1932.89 20.66 o 4 5 1 1221.20 1220.10 15.91 o 5 5 1 558.75 540.54 9.09 o -5 6 1 1517.02 1519.79 27.96 o -4 6 1 1538.28 1542.91 16.98 o -3 6 1 1295.29 1314.26 15.24 o -2 6 1 1558.26 1570.60 11.42 o -1 6 1 763.78 748.29 7.87 o 0 6 1 233.19 232.53 2.68 o 1 6 1 8.92 10.35 0.61 o 2 6 1 73.54 75.03 1.74 o 3 6 1 308.48 307.85 5.27 o 4 6 1 718.65 715.38 10.61 o 5 6 1 743.05 728.07 11.30 o -5 7 1 0.80 3.36 1.76 o -4 7 1 152.91 162.94 4.16 o -3 7 1 470.61 484.10 9.97 o -2 7 1 991.05 993.75 9.26 o -1 7 1 2337.38 2304.45 22.53 o 0 7 1 1247.03 1235.04 12.46 o 1 7 1 3309.07 3205.02 27.95 o 2 7 1 1677.27 1720.46 14.16 o 3 7 1 1183.55 1197.05 13.99 o 4 7 1 962.68 993.27 13.68 o 5 7 1 260.78 248.13 7.81 o -4 8 1 881.01 907.68 12.37 o -3 8 1 893.27 930.42 12.21 o -2 8 1 805.41 796.31 8.21 o -1 8 1 508.57 499.93 6.77 o 0 8 1 131.69 131.60 3.05 o 1 8 1 0.16 1.22 0.53 o 2 8 1 22.35 23.88 1.22 o 3 8 1 236.16 241.48 5.18 o 4 8 1 391.33 400.10 7.88 o -3 9 1 350.31 354.61 6.93 o -2 9 1 631.84 627.68 7.33 o -1 9 1 916.84 912.08 10.78 o 0 9 1 1137.33 1120.76 12.47 o 1 9 1 1368.20 1345.31 12.24 o 2 9 1 1124.38 1109.34 13.75 o 3 9 1 755.82 766.14 11.02 o -2 10 1 266.88 271.47 7.37 o -1 10 1 404.85 399.90 6.60 o 0 10 1 62.57 66.04 2.52 o 1 10 1 5.90 7.39 1.20 o 2 10 1 0.79 5.13 1.84 o -6 0 2 589.13 616.35 10.03 o -5 0 2 17.43 18.35 1.47 o -4 0 2 0.21 1.60 1.55 o -3 0 2 129.73 130.54 2.90 o -2 0 2 2394.43 2496.75 45.07 o -1 0 2 2010.88 2028.35 37.36 o 1 0 2 2422.94 2231.38 35.93 o 2 0 2 6610.83 6370.43 100.79 o 3 0 2 4111.75 3990.23 63.32 o 4 0 2 1853.31 1911.72 29.56 o 5 0 2 1653.87 1637.45 27.51 o 6 0 2 364.92 384.87 11.35 o -7 1 2 530.09 484.58 12.59 o -6 1 2 1485.40 1470.07 12.91 o -5 1 2 1685.82 1709.67 13.75 o -4 1 2 3827.42 3815.88 31.61 o -3 1 2 4590.38 4736.45 38.93 o -2 1 2 3196.76 3217.23 44.74 o -1 1 2 4810.70 4949.56 65.48 o 0 1 2 2729.87 2757.44 27.77 o 1 1 2 890.14 870.57 10.13 o 2 1 2 6.34 4.18 0.49 o 3 1 2 48.26 48.11 1.88 o 4 1 2 312.45 331.70 6.04 o 5 1 2 635.66 643.21 10.06 o 6 1 2 834.32 816.08 12.71 o -6 2 2 368.52 381.23 6.33 o -5 2 2 95.54 97.12 2.20 o -4 2 2 40.20 42.72 1.37 o -3 2 2 87.79 90.05 2.07 o -2 2 2 1465.82 1449.91 12.80 o -1 2 2 3479.59 3481.67 23.99 o 0 2 2 4893.29 4884.75 52.12 o 1 2 2 4433.47 4544.70 47.26 o 2 2 2 4777.58 4849.33 63.15 o 3 2 2 3835.15 3805.92 64.40 o 4 2 2 2013.11 2004.82 21.76 o 5 2 2 1141.34 1143.03 14.86 o 6 2 2 540.13 539.84 9.85 o -6 3 2 1079.68 1044.49 14.99 o -5 3 2 1409.25 1410.58 14.25 o -4 3 2 3784.44 3750.70 32.00 o -3 3 2 2627.45 2590.75 17.09 o -2 3 2 4630.15 4729.00 29.43 o -1 3 2 2097.37 2060.68 20.03 o 0 3 2 2061.61 2041.66 17.04 o 1 3 2 1029.88 1047.11 9.01 o 2 3 2 61.37 66.56 1.26 o 3 3 2 19.16 22.52 0.96 o 4 3 2 523.80 529.37 8.32 o 5 3 2 452.90 463.44 8.53 o -6 4 2 240.32 240.01 6.26 o -5 4 2 134.74 134.91 4.27 o -4 4 2 83.82 86.29 3.20 o -3 4 2 41.10 41.92 0.97 o -2 4 2 1097.55 1104.71 8.29 o -1 4 2 2261.56 2222.38 16.90 o 0 4 2 3017.38 3013.70 26.58 o 1 4 2 3614.43 3573.36 31.55 o 2 4 2 3587.76 3628.10 30.75 o 3 4 2 2853.96 2906.01 37.16 o 4 4 2 1742.88 1697.91 19.43 o 5 4 2 792.45 799.19 14.62 o -6 5 2 924.17 872.06 20.28 o -5 5 2 1075.00 1094.32 15.26 o -4 5 2 2447.17 2436.22 21.07 o -3 5 2 2416.36 2426.71 23.87 o -2 5 2 2405.26 2419.70 25.76 o -1 5 2 1870.79 1853.69 17.43 o 0 5 2 1195.26 1211.84 8.71 o 1 5 2 481.74 484.84 4.34 o 2 5 2 0.17 3.79 0.97 o 3 5 2 1.98 3.79 0.62 o 4 5 2 262.84 267.96 5.77 o 5 5 2 400.85 394.84 7.82 o -6 6 2 326.63 286.49 10.04 o -5 6 2 10.22 11.30 1.48 o -4 6 2 0.54 10.51 1.37 o -3 6 2 99.29 104.52 2.04 o -2 6 2 727.54 715.31 6.36 o -1 6 2 967.81 959.61 8.82 o 0 6 2 2820.40 2814.78 21.53 o 1 6 2 1607.03 1592.58 11.33 o 2 6 2 2743.31 2773.71 27.48 o 3 6 2 2009.97 2045.56 33.03 o 4 6 2 947.37 933.78 13.08 o 5 6 2 881.83 880.85 17.56 o -5 7 2 739.80 690.44 16.96 o -4 7 2 1408.27 1442.18 16.76 o -3 7 2 1866.34 1884.25 15.76 o -2 7 2 1098.35 1111.44 10.21 o -1 7 2 1411.17 1395.04 14.01 o 0 7 2 688.20 693.71 7.37 o 1 7 2 219.94 215.82 2.87 o 2 7 2 18.87 19.48 1.10 o 3 7 2 35.00 35.64 1.86 o 4 7 2 102.92 107.48 3.80 o -4 8 2 3.70 3.70 1.04 o -3 8 2 45.56 49.42 1.80 o -2 8 2 425.07 414.36 5.44 o -1 8 2 651.28 645.94 8.24 o 0 8 2 1488.10 1465.08 14.97 o 1 8 2 1021.97 1029.58 9.72 o 2 8 2 1577.81 1554.92 69.56 o 3 8 2 1222.44 1251.24 15.03 o -3 9 2 756.41 767.69 11.30 o -2 9 2 960.80 978.92 11.63 o -1 9 2 562.01 561.70 7.88 o 0 9 2 431.82 425.08 6.55 o 1 9 2 197.87 202.67 4.23 o 2 9 2 3.39 5.01 1.09 o 3 9 2 0.60 2.50 0.96 o -2 10 2 200.05 203.10 6.50 o -1 10 2 523.42 512.55 7.87 o 0 10 2 538.41 542.17 8.07 o -6 0 3 614.05 642.76 15.75 o -5 0 3 2061.71 2066.10 22.72 o -4 0 3 2494.91 2547.35 28.63 o -3 0 3 3759.60 3700.58 44.18 o -2 0 3 7382.88 7448.54 120.60 o -1 0 3 3028.51 3026.97 54.43 o 0 0 3 3995.53 3968.43 43.97 o 1 0 3 1836.79 1806.24 28.92 o 2 0 3 780.52 804.79 13.55 o 3 0 3 78.29 81.53 3.70 o 4 0 3 34.00 39.65 3.04 o 5 0 3 115.22 111.57 5.48 o -6 1 3 474.09 485.25 9.28 o -5 1 3 779.69 795.79 9.29 o -4 1 3 185.80 190.42 2.85 o -3 1 3 38.81 47.38 2.30 o -2 1 3 7.89 5.27 0.78 o -1 1 3 1598.91 1588.02 20.36 o 0 1 3 1729.64 1674.24 33.13 o 1 1 3 4983.97 5026.35 42.74 o 2 1 3 2704.75 2608.85 41.85 o 3 1 3 2948.29 2970.14 33.89 o 4 1 3 2821.53 2905.66 31.43 o 5 1 3 1069.54 1146.28 18.32 o -6 2 3 750.10 756.54 9.66 o -5 2 3 1901.04 1917.62 18.02 o -4 2 3 1842.87 1845.97 13.71 o -3 2 3 4623.51 4651.94 36.67 o -2 2 3 4602.28 4499.08 35.67 o -1 2 3 3986.44 3969.12 53.08 o 0 2 3 3059.56 3059.16 26.95 o 1 2 3 1580.38 1574.17 18.90 o 2 2 3 1014.09 1030.75 8.91 o 4 2 3 0.08 4.54 1.50 o 5 2 3 153.14 161.10 5.40 o -6 3 3 646.27 639.84 8.77 o -5 3 3 336.62 334.73 5.43 o -4 3 3 428.77 434.04 4.67 o -3 3 3 72.70 75.49 1.86 o -2 3 3 71.09 68.65 2.88 o -1 3 3 698.95 693.34 5.46 o 0 3 3 2423.07 2394.88 18.73 o 1 3 3 2471.33 2570.72 70.43 o 2 3 3 3028.94 2962.76 84.45 o 3 3 3 2416.30 2446.04 25.46 o 4 3 3 2078.68 2138.07 23.70 o 5 3 3 1343.37 1351.88 17.51 o -6 4 3 684.33 665.29 11.35 o -5 4 3 1524.73 1487.06 21.54 o -4 4 3 1352.34 1358.81 10.82 o -3 4 3 3738.47 3679.73 26.78 o -2 4 3 3020.14 2931.29 23.76 o -1 4 3 3251.94 3302.01 31.19 o 0 4 3 2320.49 2310.23 28.48 o 1 4 3 1066.92 1090.35 8.07 o 2 4 3 914.09 923.75 10.21 o 3 4 3 10.39 18.28 1.45 o 4 4 3 7.86 8.75 1.26 o 5 4 3 149.27 145.81 4.63 o -6 5 3 386.27 378.17 8.28 o -5 5 3 399.34 412.34 8.20 o -4 5 3 192.52 196.07 3.67 o -3 5 3 23.33 23.60 1.01 o -2 5 3 39.78 38.76 1.19 o -1 5 3 724.50 717.83 6.88 o 0 5 3 1178.24 1188.35 8.75 o 1 5 3 2172.17 2155.21 29.17 o 2 5 3 1836.39 1850.87 19.30 o 3 5 3 1850.84 1846.19 20.83 o 4 5 3 1743.82 1744.18 20.65 o 5 5 3 848.86 824.59 19.11 o -5 6 3 1086.40 1086.92 15.59 o -4 6 3 1235.66 1255.10 12.53 o -3 6 3 1767.77 1812.08 13.52 o -2 6 3 2787.87 2776.42 20.79 o -1 6 3 1632.20 1649.32 13.61 o 0 6 3 1604.38 1603.59 13.18 o 1 6 3 879.82 884.15 7.23 o 2 6 3 314.84 315.08 4.41 o 3 6 3 31.56 31.80 1.71 o 4 6 3 14.41 16.15 1.66 o -5 7 3 400.26 415.84 12.43 o -4 7 3 55.22 54.95 2.14 o -3 7 3 2.45 4.44 0.87 o -2 7 3 20.41 23.44 1.20 o -1 7 3 559.67 557.63 6.24 o 0 7 3 517.76 511.29 7.11 o 1 7 3 1720.94 1734.89 14.34 o 2 7 3 994.29 973.00 12.35 o 3 7 3 1239.30 1221.10 14.36 o -4 8 3 729.27 738.89 14.03 o -3 8 3 1210.14 1229.27 11.82 o -2 8 3 1524.33 1518.78 15.90 o -1 8 3 1026.36 1021.46 11.67 o 0 8 3 923.98 917.15 10.71 o 1 8 3 486.74 494.59 7.00 o 2 8 3 244.80 253.61 6.70 o 3 8 3 7.69 6.22 1.17 o -3 9 3 9.86 9.08 1.65 o -2 9 3 21.31 24.81 1.64 o -1 9 3 185.49 189.08 4.25 o 0 9 3 519.33 510.36 7.55 o 1 9 3 696.02 696.67 9.23 o 2 9 3 769.51 778.90 14.29 o 0 10 3 451.44 462.17 10.57 o -6 0 4 1220.31 1212.13 24.04 o -5 0 4 622.43 628.04 14.65 o -4 0 4 1038.41 1037.44 19.67 o -3 0 4 572.71 568.09 12.13 o -2 0 4 81.28 88.12 3.71 o -1 0 4 0.34 0.33 0.80 o 0 0 4 1080.04 1133.56 11.96 o 1 0 4 753.04 720.34 12.04 o 2 0 4 2946.35 2946.89 47.74 o 3 0 4 1961.03 1983.22 30.32 o 4 0 4 1350.32 1479.68 25.49 o 5 0 4 1946.29 1955.93 33.35 o -6 1 4 420.25 418.23 8.62 o -5 1 4 785.32 799.52 12.18 o -4 1 4 2193.61 2185.88 19.35 o -3 1 4 2911.17 2887.82 26.43 o -2 1 4 3422.85 3350.13 72.35 o -1 1 4 5949.24 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