#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2213626.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_2213626_Fobs loop_ _publ_author_name 'Zhang, Lingzhi' 'Bikzhanova, Galina A.' 'West, Robert' _publ_section_title ; [2-(Hydroxyethoxy)ethyl]trimethylammonium iodide ; _journal_coeditor_code YA2045 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2284 _journal_page_last o2285 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.537 _cell_angle_gamma 90.000 _cell_length_a 7.5815 _cell_length_b 12.6485 _cell_length_c 11.4120 _exptl_crystal_F_000 544.00 _reflns_d_resolution_high 0.7334 _[local]_cod_data_source_file ya2045IIsup2.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' WEST100 IN P2(1)/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 225.53 _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+1/2' '-x, -y, -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 1 0 0 397.06 410.11 14.04 o 2 0 0 18730.99 18261.24 260.98 o 3 0 0 17588.14 16865.71 201.22 o 4 0 0 2283.43 2264.54 31.01 o 5 0 0 14419.86 14215.21 178.47 o 6 0 0 177.31 202.09 5.90 o 7 0 0 6349.30 6473.11 85.28 o 8 0 0 1751.24 1743.61 32.48 o 9 0 0 1656.83 1700.16 40.48 o 1 1 0 484.73 630.52 8.10 o 2 1 0 3.68 8.29 0.91 o 3 1 0 1360.74 1426.55 14.10 o 4 1 0 245.76 208.72 3.36 o 5 1 0 283.55 279.63 4.64 o 6 1 0 5055.56 5009.84 46.96 o 7 1 0 496.00 472.80 8.00 o 8 1 0 100.65 96.44 4.11 o 9 1 0 920.09 942.11 26.41 o 0 2 0 2671.03 2989.70 43.40 o 1 2 0 29.63 46.06 1.17 o 2 2 0 12391.42 12495.98 121.11 o 3 2 0 1633.50 1592.27 14.65 o 4 2 0 399.94 386.89 4.98 o 5 2 0 8445.00 8380.64 75.64 o 6 2 0 450.95 439.52 6.65 o 7 2 0 3432.83 3376.98 38.74 o 8 2 0 1366.84 1366.41 21.63 o 9 2 0 144.75 143.90 9.27 o 10 2 0 1661.23 1665.16 55.68 o 1 3 0 50862.96 40823.97 962.64 o 2 3 0 3692.91 3845.73 34.91 o 3 3 0 2888.51 2918.86 25.61 o 4 3 0 14531.11 14448.86 120.51 o 5 3 0 4.21 7.94 2.00 o 6 3 0 8311.54 8356.25 81.86 o 7 3 0 1017.10 1040.56 13.88 o 8 3 0 2236.10 2348.59 36.07 o 9 3 0 2018.32 1977.59 37.24 o 0 4 0 1672.29 1766.46 34.07 o 1 4 0 16.02 17.60 0.94 o 2 4 0 68.84 65.95 2.71 o 3 4 0 13.97 25.18 1.59 o 4 4 0 126.00 133.84 2.60 o 5 4 0 457.64 475.18 7.59 o 6 4 0 30.96 33.10 2.19 o 7 4 0 382.96 370.61 7.68 o 8 4 0 20.66 23.76 3.38 o 9 4 0 4.63 3.63 3.06 o 1 5 0 16921.14 16189.67 180.55 o 2 5 0 2629.66 2659.66 23.83 o 3 5 0 4605.35 4725.31 40.91 o 4 5 0 11348.03 11387.86 109.06 o 5 5 0 11.30 11.22 1.50 o 6 5 0 5381.73 5353.28 57.58 o 7 5 0 1094.00 1090.15 19.79 o 8 5 0 2232.88 2155.94 34.24 o 9 5 0 2072.42 2190.01 37.84 o 0 6 0 15767.91 14776.97 184.41 o 1 6 0 240.53 248.69 3.39 o 2 6 0 12509.14 12604.08 131.89 o 3 6 0 5765.44 5715.19 52.34 o 4 6 0 894.25 842.33 13.39 o 5 6 0 9111.78 9180.73 108.00 o 6 6 0 0.98 3.23 2.45 o 7 6 0 2495.38 2474.10 37.69 o 8 6 0 1092.71 1068.08 20.58 o 9 6 0 495.02 513.23 13.43 o 1 7 0 992.06 1012.90 10.72 o 2 7 0 113.65 111.55 2.71 o 3 7 0 731.24 733.35 8.89 o 4 7 0 174.41 172.04 3.94 o 5 7 0 172.74 162.89 4.44 o 6 7 0 486.04 470.80 11.01 o 7 7 0 113.07 106.48 5.31 o 8 7 0 47.62 52.77 4.61 o 9 7 0 16.63 18.82 3.89 o 0 8 0 14804.10 14248.94 252.24 o 1 8 0 2266.12 2341.29 22.82 o 2 8 0 7302.61 7187.43 71.29 o 3 8 0 7052.43 7010.10 68.69 o 4 8 0 301.30 329.40 5.93 o 5 8 0 6523.66 6441.96 76.21 o 6 8 0 457.90 439.27 10.77 o 7 8 0 2886.45 2847.21 43.08 o 8 8 0 1665.09 1656.38 28.90 o 1 9 0 4605.43 4585.70 42.65 o 2 9 0 242.34 227.94 4.56 o 3 9 0 1825.70 1819.96 20.56 o 4 9 0 5184.76 5080.08 51.52 o 5 9 0 1125.20 993.73 18.09 o 6 9 0 1980.45 1907.46 30.69 o 7 9 0 229.25 215.08 7.74 o 8 9 0 532.84 525.35 18.37 o 0 10 0 3493.21 3525.98 47.67 o 1 10 0 48.83 47.78 2.27 o 2 10 0 810.61 825.67 11.05 o 3 10 0 628.84 629.71 9.33 o 4 10 0 858.51 809.64 12.50 o 5 10 0 1387.28 1386.36 23.63 o 6 10 0 170.44 163.19 6.56 o 7 10 0 872.22 837.64 17.75 o 8 10 0 616.77 618.51 15.27 o 1 11 0 9585.94 9529.56 92.73 o 2 11 0 4873.04 4729.77 48.26 o 3 11 0 2389.67 2376.15 28.77 o 4 11 0 4278.25 4224.48 52.47 o 5 11 0 4.65 3.69 2.27 o 6 11 0 4834.43 4816.53 68.04 o 7 11 0 307.90 303.46 9.90 o 0 12 0 921.39 913.16 32.99 o 1 12 0 6.15 8.68 1.77 o 2 12 0 87.76 82.91 3.52 o 3 12 0 493.51 479.17 9.15 o 4 12 0 694.38 661.42 14.21 o 5 12 0 1071.76 1037.46 22.19 o 6 12 0 52.82 43.44 4.67 o 7 12 0 165.49 164.34 7.52 o 1 13 0 2682.42 2672.31 32.25 o 2 13 0 231.08 230.85 6.21 o 3 13 0 1203.68 1205.76 20.81 o 4 13 0 1960.43 1919.64 31.34 o 5 13 0 3.08 1.76 2.52 o 6 13 0 1439.57 1518.49 27.51 o 0 14 0 4976.14 4855.83 81.46 o 1 14 0 408.34 404.98 9.40 o 2 14 0 2482.59 2498.61 34.19 o 3 14 0 2549.71 2587.29 39.79 o 4 14 0 201.48 205.19 8.44 o 5 14 0 2503.36 2557.62 40.71 o 1 15 0 43.92 50.40 4.16 o 2 15 0 1.37 2.97 2.43 o 3 15 0 56.09 54.36 5.51 o 4 15 0 41.73 49.58 4.95 o 0 16 0 2525.29 2559.31 56.73 o 1 16 0 210.95 224.07 8.26 o 2 16 0 2486.99 2500.44 45.99 o 3 16 0 1243.35 1256.48 27.71 o 1 17 0 1381.92 1423.43 26.29 o -9 1 1 2425.49 2451.36 44.02 o -8 1 1 2213.77 2207.38 28.06 o -7 1 1 1813.98 1860.32 21.62 o -6 1 1 7571.78 7542.40 68.91 o -5 1 1 2.10 5.81 1.69 o -4 1 1 16814.04 16974.33 139.71 o -3 1 1 8902.12 9099.60 72.23 o -2 1 1 24184.11 22755.22 466.68 o -1 1 1 6254.35 6729.29 63.33 o 0 1 1 69.77 44.53 1.22 o 1 1 1 26748.87 24373.70 457.14 o 2 1 1 10163.49 10251.35 85.45 o 3 1 1 14034.36 13864.77 122.16 o 4 1 1 10023.00 10029.37 89.46 o 5 1 1 1124.61 1194.12 13.14 o 6 1 1 4815.41 4718.68 44.54 o 7 1 1 1385.81 1358.30 20.44 o 8 1 1 2100.17 2048.61 31.78 o 9 1 1 2686.98 2797.21 49.11 o -9 2 1 279.26 294.29 10.88 o -8 2 1 1783.77 1798.69 25.76 o -7 2 1 1727.35 1709.18 20.24 o -6 2 1 175.63 155.75 3.83 o -5 2 1 11777.87 11702.64 98.48 o -4 2 1 1511.45 1514.08 14.48 o -3 2 1 5670.35 5809.64 49.59 o -2 2 1 11689.84 11845.48 98.78 o -1 2 1 1594.15 1837.15 16.83 o 0 2 1 7281.62 7435.17 87.94 o 1 2 1 6496.56 6804.52 64.58 o 2 2 1 19396.59 18650.69 199.96 o 3 2 1 18131.98 18446.64 145.89 o 4 2 1 4400.02 4587.67 41.84 o 5 2 1 2947.95 2859.22 29.54 o 6 2 1 234.65 231.96 4.56 o 7 2 1 4319.13 4336.38 50.79 o 8 2 1 1286.26 1309.02 20.30 o 9 2 1 767.10 773.25 31.99 o -10 3 1 3.22 2.11 8.25 o -9 3 1 517.03 528.46 14.14 o -8 3 1 22.68 23.73 3.37 o -7 3 1 433.98 425.58 7.58 o -6 3 1 1038.06 1020.94 13.14 o -5 3 1 146.38 156.78 3.11 o -4 3 1 1157.85 1167.20 11.64 o -3 3 1 350.80 336.94 4.13 o -2 3 1 147.17 152.55 4.17 o -1 3 1 7632.31 7842.43 82.61 o 0 3 1 27.05 21.52 1.53 o 1 3 1 9.78 6.78 1.13 o 2 3 1 2411.32 2562.75 21.14 o 3 3 1 1472.58 1511.71 13.34 o 4 3 1 850.07 807.66 8.68 o 5 3 1 8.64 13.37 1.28 o 6 3 1 1130.81 1093.03 13.88 o 7 3 1 75.24 88.40 3.83 o 8 3 1 203.73 203.49 6.42 o 9 3 1 52.12 48.97 5.30 o -9 4 1 579.72 595.67 14.14 o -8 4 1 1969.65 1948.16 31.29 o -7 4 1 5931.43 5907.51 70.92 o -6 4 1 712.60 708.28 10.11 o -5 4 1 6871.02 6707.67 61.62 o -4 4 1 2267.12 2380.82 21.73 o -3 4 1 21614.50 21362.48 201.56 o -2 4 1 14659.36 14071.18 133.16 o -1 4 1 8200.02 8205.25 89.43 o 0 4 1 24574.37 21580.93 264.86 o 1 4 1 5534.14 5627.79 45.03 o 2 4 1 18665.93 18366.70 170.06 o 3 4 1 8594.76 8646.86 68.91 o 4 4 1 5605.17 5862.68 50.39 o 5 4 1 12471.30 12352.61 118.48 o 6 4 1 65.75 63.45 3.96 o 7 4 1 3801.42 3825.72 44.05 o 8 4 1 2762.69 2847.95 42.69 o 9 4 1 971.43 952.80 22.25 o -9 5 1 1104.34 1144.57 22.03 o -8 5 1 489.79 471.67 11.90 o -7 5 1 1255.75 1224.43 20.80 o -6 5 1 3117.33 3072.57 50.31 o -5 5 1 0.07 4.45 1.09 o -4 5 1 4021.82 4187.19 52.48 o -3 5 1 2087.98 2128.78 20.80 o -2 5 1 2789.23 2819.20 26.43 o -1 5 1 4123.86 4108.98 46.42 o 0 5 1 169.39 163.48 2.50 o 1 5 1 2760.41 2825.46 23.32 o 2 5 1 2309.08 2476.28 20.78 o 3 5 1 3596.64 3724.84 30.83 o 4 5 1 1630.06 1588.85 21.41 o 5 5 1 131.02 132.70 3.52 o 6 5 1 1067.84 1013.57 14.80 o 7 5 1 385.14 383.13 8.83 o 8 5 1 837.07 859.58 17.49 o 9 5 1 298.31 288.80 11.05 o -9 6 1 8.43 24.89 11.97 o -8 6 1 1802.16 1833.26 30.55 o -7 6 1 1522.43 1495.85 27.05 o -6 6 1 701.57 665.60 11.95 o -5 6 1 4059.11 4074.66 41.77 o -4 6 1 614.08 608.66 7.86 o -3 6 1 4110.68 4135.02 38.52 o -2 6 1 3090.93 3143.88 31.62 o -1 6 1 941.00 925.07 9.76 o 0 6 1 3953.39 3930.70 32.08 o 1 6 1 112.99 109.19 1.95 o 2 6 1 2296.61 2229.57 19.06 o 3 6 1 2702.35 2753.63 26.59 o 4 6 1 528.54 531.60 7.21 o 5 6 1 2886.83 2849.39 32.97 o 6 6 1 6.29 10.39 3.15 o 7 6 1 726.07 675.18 14.41 o 8 6 1 358.30 333.76 9.96 o 9 6 1 271.59 278.79 13.40 o -9 7 1 1853.87 1800.38 31.33 o -8 7 1 2274.98 2308.97 36.94 o -7 7 1 1371.90 1316.27 23.21 o -6 7 1 5282.00 5161.84 62.81 o -5 7 1 21.88 29.04 2.25 o -4 7 1 7928.30 7800.36 76.17 o -3 7 1 4514.50 4376.81 46.76 o -2 7 1 8736.35 8857.94 74.61 o -1 7 1 19357.56 18279.99 160.89 o 0 7 1 814.55 853.12 8.84 o 1 7 1 12061.78 11874.83 94.14 o 2 7 1 5635.64 5833.69 47.35 o 3 7 1 10196.08 10217.95 91.83 o 4 7 1 7589.06 7538.14 69.05 o 5 7 1 291.98 306.49 7.05 o 6 7 1 7600.18 7390.68 99.73 o 7 7 1 872.39 839.01 16.88 o 8 7 1 1913.87 1941.80 32.38 o 9 7 1 1455.28 1494.15 30.91 o -9 8 1 0.42 1.76 3.57 o -8 8 1 311.92 301.31 9.76 o -7 8 1 742.96 720.86 15.52 o -6 8 1 323.29 303.94 7.74 o -5 8 1 48.46 64.51 3.64 o -4 8 1 450.72 444.53 7.93 o -3 8 1 491.77 475.38 7.18 o -2 8 1 1069.85 1024.90 12.35 o -1 8 1 16.34 14.40 1.18 o 0 8 1 916.67 907.28 10.18 o 1 8 1 215.15 213.94 3.73 o 2 8 1 254.79 240.86 4.50 o 3 8 1 246.27 252.45 4.83 o 4 8 1 138.43 153.42 7.85 o 5 8 1 773.83 756.61 13.00 o 6 8 1 23.56 28.54 3.34 o 7 8 1 196.25 185.88 7.11 o 8 8 1 42.59 50.94 4.78 o -8 9 1 496.02 479.73 12.92 o -7 9 1 885.74 867.51 20.48 o -6 9 1 2713.26 2610.16 39.49 o -5 9 1 0.37 4.47 1.79 o -4 9 1 5418.03 5236.45 57.34 o -3 9 1 3572.71 3503.51 36.32 o -2 9 1 2122.28 2071.67 22.59 o -1 9 1 5261.89 5205.08 48.04 o 0 9 1 4.83 7.02 1.16 o 1 9 1 8004.33 8001.95 72.27 o 2 9 1 2759.50 2739.24 28.92 o 3 9 1 1802.44 1811.39 20.48 o 4 9 1 5904.60 5881.18 70.10 o 5 9 1 229.67 230.73 9.08 o 6 9 1 2750.85 2625.07 39.80 o 7 9 1 398.20 387.13 10.78 o 8 9 1 1447.75 1434.95 26.34 o -8 10 1 1377.87 1326.70 25.28 o -7 10 1 2593.96 2532.98 39.89 o -6 10 1 849.36 797.50 16.51 o -5 10 1 4335.62 4224.58 52.70 o -4 10 1 747.81 731.57 11.77 o -3 10 1 4943.55 4934.85 54.23 o -2 10 1 5981.08 5785.54 57.67 o -1 10 1 3128.07 3008.66 31.56 o 0 10 1 7282.29 7187.13 89.19 o 1 10 1 54.25 56.29 2.43 o 2 10 1 6902.37 6816.96 67.34 o 3 10 1 2807.76 2787.10 30.04 o 4 10 1 1036.06 1060.82 16.67 o 5 10 1 3358.08 3337.54 48.33 o 6 10 1 19.30 34.35 4.97 o 7 10 1 2423.92 2434.73 38.85 o 8 10 1 576.38 569.95 31.11 o -7 11 1 10.23 14.32 3.42 o -6 11 1 102.56 104.10 5.76 o -5 11 1 28.61 28.69 3.31 o -4 11 1 256.42 265.33 6.50 o -3 11 1 35.28 35.16 2.57 o -2 11 1 240.50 229.96 5.55 o -1 11 1 59.03 62.66 2.72 o 0 11 1 49.08 48.87 2.67 o 1 11 1 154.22 149.45 3.92 o 2 11 1 21.34 20.58 2.15 o 3 11 1 23.56 28.69 2.21 o 4 11 1 16.62 15.17 2.65 o 5 11 1 11.72 11.20 2.68 o 6 11 1 19.41 19.18 3.34 o 7 11 1 0.82 0.44 2.76 o -7 12 1 957.57 933.37 19.85 o -6 12 1 141.07 146.61 6.75 o -5 12 1 4545.48 4341.57 61.73 o -4 12 1 97.42 96.94 4.15 o -3 12 1 3270.40 3222.43 37.83 o -2 12 1 3615.95 3499.16 40.25 o -1 12 1 920.66 916.97 12.47 o 0 12 1 5733.07 5626.85 61.71 o 1 12 1 388.40 397.80 7.15 o 2 12 1 3838.62 3849.97 40.54 o 3 12 1 3723.53 3647.03 70.80 o 4 12 1 1324.75 1320.16 24.79 o 5 12 1 2693.02 2696.09 41.29 o 6 12 1 130.49 128.29 6.50 o 7 12 1 2356.15 2410.81 81.50 o -6 13 1 1549.94 1548.41 27.92 o -5 13 1 1.72 -0.05 2.52 o -4 13 1 1432.41 1403.36 22.01 o -3 13 1 2763.34 2738.14 33.47 o -2 13 1 1506.56 1482.96 20.20 o -1 13 1 2056.01 1972.24 27.56 o 0 13 1 10.61 16.84 2.65 o 1 13 1 4614.25 4570.10 63.36 o 2 13 1 360.41 353.05 7.69 o 3 13 1 1069.98 1040.99 19.33 o 4 13 1 1879.97 1832.60 30.21 o 5 13 1 78.89 90.10 6.04 o 6 13 1 1335.90 1327.45 25.04 o -6 14 1 2.01 0.09 5.38 o -5 14 1 473.63 474.30 13.69 o -4 14 1 239.53 240.15 8.99 o -3 14 1 834.97 828.02 13.89 o -2 14 1 139.53 135.84 5.35 o -1 14 1 6.47 9.30 2.27 o 0 14 1 771.63 765.16 13.99 o 1 14 1 204.28 193.64 5.73 o 2 14 1 672.96 661.65 16.60 o 3 14 1 126.07 124.41 6.04 o 4 14 1 82.23 87.24 5.53 o 5 14 1 711.92 690.32 16.03 o -5 15 1 0.58 10.42 6.77 o -4 15 1 2582.08 2592.74 50.11 o -3 15 1 353.44 356.30 9.39 o -2 15 1 1526.40 1549.95 24.07 o -1 15 1 4121.35 4201.12 53.73 o 0 15 1 22.69 23.28 3.03 o 1 15 1 2757.74 2848.49 43.04 o 2 15 1 1173.33 1191.40 25.60 o 3 15 1 1969.32 2021.71 38.57 o 4 15 1 2189.56 2292.68 37.29 o -3 16 1 566.63 580.45 16.88 o -2 16 1 666.77 666.90 13.89 o -1 16 1 197.47 196.29 7.09 o 0 16 1 722.06 725.40 16.15 o 1 16 1 26.33 33.42 4.06 o 2 16 1 705.35 730.23 22.90 o 3 16 1 71.86 72.45 6.47 o -1 17 1 848.21 871.72 18.80 o 0 17 1 27.77 32.94 4.43 o 1 17 1 996.55 1016.98 29.36 o -9 0 2 157.06 146.19 13.63 o -8 0 2 5072.07 5169.97 81.99 o -7 0 2 5428.35 5425.10 72.39 o -6 0 2 1253.53 1220.41 19.52 o -5 0 2 16547.72 16457.38 190.58 o -4 0 2 144.28 141.13 4.02 o -3 0 2 15097.34 15029.33 167.74 o -2 0 2 37605.18 35396.27 903.57 o -1 0 2 6318.74 6814.65 85.42 o 0 0 2 9132.46 9471.85 198.02 o 1 0 2 231.31 209.20 3.74 o 2 0 2 16620.21 16256.82 244.60 o 3 0 2 1750.77 1607.80 22.39 o 4 0 2 2741.26 2752.03 37.23 o 5 0 2 19585.80 19019.31 237.56 o 6 0 2 1.47 13.04 3.47 o 7 0 2 6771.97 6685.01 102.22 o 8 0 2 1186.56 1145.04 29.58 o 9 0 2 441.01 393.31 15.30 o -9 1 2 636.32 626.26 23.33 o -8 1 2 675.41 664.25 13.47 o -7 1 2 707.10 712.98 10.48 o -6 1 2 129.53 136.04 3.38 o -5 1 2 253.73 248.86 4.09 o -4 1 2 4945.68 5103.32 41.73 o -3 1 2 72.92 58.65 1.41 o -2 1 2 4352.62 4557.82 36.55 o -1 1 2 15368.47 14906.96 226.98 o 0 1 2 156.92 166.01 2.36 o 1 1 2 12989.30 13095.12 186.87 o 2 1 2 370.65 366.70 4.10 o 3 1 2 244.69 236.05 4.31 o 4 1 2 7194.20 7466.57 68.47 o 5 1 2 152.07 147.27 3.30 o 6 1 2 697.35 699.21 10.60 o 7 1 2 1.55 5.39 3.35 o 8 1 2 621.55 618.58 12.08 o 9 1 2 42.23 53.02 6.59 o -10 2 2 857.93 841.80 37.48 o -9 2 2 241.58 258.45 8.75 o -8 2 2 1828.46 1833.78 26.22 o -7 2 2 1205.36 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