#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/26/2222690.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_2222690_Fobs loop_ _publ_author_name 'Fu, Shizhou' 'Wei, Zengbin' 'Wei, Xilian' 'Wu, Tao' _publ_section_title ; 3-Dodecyloxy-2-hydroxy-N,N,N-trimethylpropan-1-aminium bromide ; _journal_coeditor_code GK2214 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1836 _journal_volume 65 _journal_year 2009 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.974 _cell_angle_gamma 90.000 _cell_length_a 6.0476 _cell_length_b 7.5370 _cell_length_c 24.8701 _exptl_crystal_F_000 412.00 _reflns_d_resolution_high 0.8404 _[local]_cod_data_source_file gk2214Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 090224f in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 181.92 _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' 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 -8 0 6.85 48.78 32.17 o 2 -8 0 82.36 92.60 37.37 o 3 -8 0 55.32 47.19 37.02 o 1 -7 0 272.62 216.02 33.76 o 2 -7 0 48.86 79.72 30.23 o 3 -7 0 89.94 74.63 33.34 o 4 -7 0 65.24 63.76 37.34 o 0 -6 0 998.93 829.64 64.77 o 1 -6 0 17.98 57.71 23.17 o 2 -6 0 348.71 297.87 35.90 o 3 -6 0 102.60 112.08 29.77 o 4 -6 0 50.44 57.17 34.46 o 5 -6 0 79.90 82.94 40.40 o 1 -5 0 1245.22 1009.37 75.37 o 3 -5 0 225.66 156.79 30.31 o 4 -5 0 157.21 195.95 36.91 o 5 -5 0 37.57 34.04 34.15 o 0 -4 0 3097.11 3628.85 253.51 o 1 -4 0 28.14 23.17 14.17 o 2 -4 0 345.14 271.20 29.42 o 4 -4 0 10.12 25.15 25.23 o 5 -4 0 139.99 134.20 33.80 o 6 -4 0 15.73 21.93 37.14 o 1 -3 0 2106.22 2021.57 135.72 o 3 -3 0 211.81 218.41 35.14 o 5 -3 0 9.76 20.18 29.42 o 6 -3 0 65.63 69.66 34.58 o 0 -2 0 33095.01 38804.52 2692.95 o 1 -2 0 110.48 102.60 8.51 o 4 -2 0 25.37 63.14 20.57 o 5 -2 0 270.97 295.81 35.98 o 6 -2 0 29.67 26.04 26.12 o 1 -1 0 5690.06 5812.50 273.38 o 3 -1 0 548.31 572.14 38.50 o 5 -1 0 34.89 52.63 26.39 o 6 -1 0 43.44 51.58 27.98 o 7 -1 0 2.79 17.85 34.27 o 1 0 0 664.41 698.84 32.82 o 2 0 0 2828.30 2972.19 137.37 o 3 0 0 396.23 392.15 20.93 o 5 0 0 328.32 334.22 22.50 o 6 0 0 61.56 66.05 27.71 o 7 0 0 5.63 2.13 35.20 o 1 1 0 5746.74 6457.70 920.86 o 2 1 0 240.51 200.93 24.51 o 3 1 0 550.05 568.43 39.47 o 5 1 0 36.71 20.09 14.11 o 6 1 0 43.00 42.96 27.48 o 7 1 0 2.84 6.02 34.04 o 1 2 0 115.63 125.35 32.60 o 2 2 0 689.57 689.91 103.39 o 3 2 0 210.06 220.83 25.11 o 5 2 0 265.31 273.91 23.20 o 6 2 0 30.14 5.81 20.38 o 1 3 0 2098.91 2226.24 564.47 o 2 3 0 208.97 253.36 49.48 o 3 3 0 199.17 234.51 34.37 o 4 3 0 321.22 374.52 27.25 o 5 3 0 11.57 30.42 20.78 o 6 3 0 65.15 46.38 30.82 o 2 4 0 331.56 350.30 62.62 o 3 4 0 153.30 185.29 34.06 o 4 4 0 5.65 14.91 19.62 o 5 4 0 140.69 149.12 24.68 o 6 4 0 15.85 6.83 36.29 o 1 5 0 1226.19 1485.45 108.47 o 2 5 0 88.31 89.50 29.42 o 3 5 0 220.16 255.47 28.55 o 4 5 0 157.01 187.72 27.51 o 5 5 0 39.54 1.94 38.50 o 1 6 0 18.77 16.96 25.07 o 2 6 0 354.65 498.94 53.60 o 3 6 0 103.72 88.14 34.93 o 4 6 0 52.61 19.29 38.23 o 5 6 0 78.77 45.41 42.57 o 1 7 0 269.14 278.73 40.94 o 2 7 0 49.48 22.70 37.18 o 3 7 0 91.49 80.61 58.29 o 4 7 0 63.40 47.97 50.84 o 0 8 0 188.06 128.00 30.19 o 1 8 0 7.03 9.74 35.67 o 3 8 0 55.09 70.83 72.15 o -3 -8 1 87.24 78.16 37.76 o -2 -8 1 37.33 39.82 35.55 o -1 -8 1 63.30 85.61 32.76 o 1 -8 1 27.92 23.44 31.32 o 2 -8 1 103.47 107.78 37.68 o 3 -8 1 34.50 32.64 35.90 o -4 -7 1 84.71 72.07 37.45 o -3 -7 1 57.41 34.62 32.52 o -2 -7 1 117.50 124.50 31.59 o -1 -7 1 164.00 138.09 31.05 o 1 -7 1 261.39 256.34 35.47 o 2 -7 1 23.87 31.79 29.07 o 3 -7 1 129.19 100.17 33.53 o 4 -7 1 43.06 46.30 35.82 o -5 -6 1 73.00 53.01 41.72 o -4 -6 1 66.79 42.73 32.25 o -3 -6 1 195.62 184.08 33.69 o -2 -6 1 150.40 120.89 28.64 o -1 -6 1 118.35 118.64 26.35 o 0 -6 1 516.29 536.98 88.53 o 1 -6 1 41.53 32.83 22.70 o 2 -6 1 483.65 454.27 43.82 o 3 -6 1 39.85 58.21 29.03 o 4 -6 1 99.60 74.59 34.23 o 5 -6 1 56.71 56.51 38.31 o -5 -5 1 21.30 26.24 35.63 o -4 -5 1 260.99 221.88 37.45 o -3 -5 1 80.35 48.05 24.57 o -2 -5 1 430.35 451.48 41.95 o -1 -5 1 550.12 434.87 39.90 o 0 -5 1 217.29 278.33 69.45 o 1 -5 1 1046.49 1054.93 78.51 o 2 -5 1 41.35 49.60 20.92 o 4 -5 1 70.96 103.78 30.62 o 5 -5 1 72.42 67.14 36.68 o -6 -4 1 15.14 28.06 28.91 o -5 -4 1 180.58 148.88 34.66 o -4 -4 1 25.13 38.07 22.35 o -3 -4 1 492.63 499.02 44.71 o -2 -4 1 84.08 53.52 17.81 o -1 -4 1 134.53 131.60 18.94 o 0 -4 1 448.55 363.38 30.66 o 1 -4 1 141.79 114.02 18.47 o 2 -4 1 627.92 505.93 43.00 o 3 -4 1 32.10 62.73 28.21 o 4 -4 1 117.97 67.65 27.28 o 5 -4 1 90.32 72.42 32.72 o 6 -4 1 20.81 22.35 34.35 o -6 -3 1 56.91 51.31 32.83 o -5 -3 1 15.26 36.21 27.83 o -4 -3 1 810.57 774.03 62.48 o -2 -3 1 1516.53 1514.99 105.25 o -1 -3 1 347.50 295.15 26.90 o 0 -3 1 930.35 844.18 43.18 o 1 -3 1 2162.62 2014.47 138.24 o 3 -3 1 673.09 576.61 42.83 o 4 -3 1 109.18 130.79 29.50 o 5 -3 1 43.33 40.83 29.11 o 6 -3 1 35.19 67.10 35.78 o -7 -2 1 8.86 7.68 33.22 o -6 -2 1 8.86 33.88 29.38 o -5 -2 1 405.33 349.91 38.73 o -4 -2 1 37.85 72.38 21.00 o -3 -2 1 966.99 967.69 70.21 o -2 -2 1 132.95 115.38 15.68 o -1 -2 1 265.98 256.61 21.97 o 0 -2 1 419.30 351.70 63.82 o 2 -2 1 1230.22 1049.01 51.00 o 5 -2 1 101.52 152.29 29.81 o 6 -2 1 47.16 44.79 30.19 o -7 -1 1 4.08 17.46 33.42 o -6 -1 1 21.03 30.62 30.85 o -5 -1 1 43.20 52.63 25.81 o -4 -1 1 694.47 711.02 36.60 o -3 -1 1 273.80 245.27 15.35 o -2 -1 1 1520.76 1425.31 66.04 o 1 -1 1 9126.32 9186.90 427.92 o 2 -1 1 61.20 69.83 7.89 o 3 -1 1 1003.41 1079.71 83.71 o 4 -1 1 56.92 39.34 12.03 o 5 -1 1 64.74 44.09 23.79 o 6 -1 1 43.41 57.32 28.64 o 7 -1 1 13.22 17.31 29.96 o -7 0 1 3.78 14.90 33.65 o -6 0 1 5.08 35.12 25.85 o -5 0 1 438.39 441.08 41.06 o -4 0 1 101.48 123.28 13.50 o -3 0 1 1094.72 1069.95 51.27 o -2 0 1 1079.40 1110.06 52.07 o -1 0 1 33.82 41.54 9.86 o 1 0 1 1676.68 1774.39 82.43 o 2 0 1 4375.49 4395.75 202.59 o 3 0 1 27.13 37.64 7.93 o 4 0 1 990.38 914.97 45.34 o 5 0 1 118.72 139.67 16.20 o 6 0 1 112.68 79.99 28.72 o 7 0 1 6.36 2.48 32.99 o -7 1 1 4.30 0.04 32.52 o -6 1 1 21.17 31.13 26.90 o -5 1 1 44.89 33.26 14.54 o -4 1 1 707.03 710.23 36.46 o -3 1 1 272.26 267.09 31.79 o -2 1 1 1543.02 1550.82 78.61 o 1 1 1 9152.98 11276.22 1031.21 o 2 1 1 65.44 72.91 8.44 o 3 1 1 1000.19 1036.69 49.68 o 4 1 1 58.74 61.16 12.40 o 5 1 1 68.34 53.20 15.46 o 6 1 1 42.47 56.08 29.73 o 7 1 1 13.20 4.89 34.73 o -7 2 1 9.07 -0.50 36.60 o -6 2 1 10.08 9.20 31.20 o -5 2 1 395.83 414.39 27.98 o -4 2 1 43.12 70.02 14.25 o -3 2 1 959.80 1026.76 54.70 o -2 2 1 119.82 157.68 24.47 o -1 2 1 245.23 285.58 15.54 o 1 2 1 842.69 785.22 156.99 o 2 2 1 1195.13 1350.52 140.54 o 4 2 1 368.00 371.08 24.21 o 5 2 1 101.51 119.28 18.52 o 6 2 1 46.64 27.44 20.63 o -6 3 1 57.50 63.66 23.03 o -5 3 1 15.26 30.68 21.37 o -4 3 1 822.23 943.84 49.68 o -3 3 1 27.93 66.21 35.52 o -2 3 1 1536.91 1584.40 205.34 o -1 3 1 388.41 393.87 62.72 o 1 3 1 2157.56 2261.00 494.85 o 3 3 1 649.06 719.15 54.69 o 4 3 1 115.76 120.03 18.90 o 5 3 1 45.77 62.84 20.64 o 6 3 1 34.62 19.02 30.66 o -6 4 1 16.02 -0.82 36.17 o -5 4 1 177.79 202.73 26.19 o -4 4 1 28.35 36.26 31.59 o -3 4 1 505.34 514.28 30.57 o -2 4 1 77.16 91.11 14.10 o -1 4 1 153.10 126.40 22.88 o 1 4 1 147.05 135.31 67.06 o 2 4 1 620.96 668.53 161.95 o 3 4 1 36.83 24.14 18.49 o 4 4 1 103.44 128.33 21.39 o 5 4 1 92.03 46.73 35.01 o 6 4 1 20.51 25.11 37.34 o -5 5 1 22.36 17.46 38.38 o -4 5 1 258.55 295.55 31.35 o -3 5 1 81.86 80.34 31.09 o -2 5 1 425.10 403.30 33.63 o -1 5 1 558.73 624.79 174.55 o 1 5 1 1037.13 1133.60 84.64 o 2 5 1 44.94 46.49 25.93 o 3 5 1 454.38 583.18 39.20 o 4 5 1 73.58 23.83 34.27 o 5 5 1 72.52 73.04 38.65 o -5 6 1 70.98 65.82 42.50 o -4 6 1 69.80 11.02 41.84 o -3 6 1 195.61 191.88 42.81 o -2 6 1 154.74 167.70 36.25 o -1 6 1 124.88 140.04 24.57 o 1 6 1 44.62 56.86 26.08 o 2 6 1 487.52 587.23 57.56 o 4 6 1 100.79 117.40 42.30 o 5 6 1 55.21 45.95 43.23 o -4 7 1 81.76 72.11 51.62 o -2 7 1 115.27 117.01 40.87 o -1 7 1 164.96 222.61 38.69 o 1 7 1 262.18 204.26 34.89 o 3 7 1 127.42 178.53 59.19 o 4 7 1 42.83 15.25 51.62 o -1 8 1 63.80 46.11 35.63 o 0 8 1 127.05 86.90 18.73 o 3 8 1 35.06 -18.67 72.30 o -3 -8 2 90.36 79.17 37.61 o -2 -8 2 10.40 16.03 33.42 o -1 -8 2 116.11 128.50 37.06 o 1 -8 2 91.95 90.39 35.20 o 2 -8 2 74.58 89.15 33.80 o 3 -8 2 44.09 47.81 36.40 o -4 -7 2 75.96 75.33 38.27 o -3 -7 2 36.93 27.48 32.33 o -2 -7 2 170.35 135.99 32.02 o -1 -7 2 30.61 33.42 28.87 o 1 -7 2 176.65 188.58 32.87 o 2 -7 2 59.71 46.61 29.11 o 3 -7 2 157.58 146.12 34.08 o 4 -7 2 37.56 26.93 37.65 o -5 -6 2 53.80 39.12 37.57 o -4 -6 2 95.62 92.37 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2768.55 188.50 o -1 -3 2 672.62 722.06 51.93 o 0 -3 2 2380.85 2485.92 123.01 o 1 -3 2 759.57 725.61 36.46 o 2 -3 2 952.47 928.17 55.98 o 3 -3 2 1142.11 1034.00 50.59 o 4 -3 2 88.27 100.79 25.77 o 5 -3 2 55.05 61.09 29.69 o 6 -3 2 8.11 55.42 34.70 o -7 -2 2 5.09 -3.53 34.97 o -6 -2 2 17.15 68.15 30.70 o -5 -2 2 245.27 195.99 31.63 o -3 -2 2 1386.28 1357.72 62.93 o -2 -2 2 30.25 40.69 17.85 o -1 -2 2 2382.96 2045.67 137.93 o 2 -2 2 1010.68 924.43 44.01 o 4 -2 2 305.70 272.11 21.77 o 5 -2 2 38.23 70.36 26.82 o 6 -2 2 47.97 31.75 30.74 o -7 -1 2 14.62 39.86 32.02 o -6 -1 2 5.97 9.31 28.80 o -4 -1 2 659.22 635.24 34.91 o -3 -1 2 81.50 69.19 10.73 o -2 -1 2 2601.13 2760.44 127.62 o -1 -1 2 4628.34 4524.66 305.55 o 0 -1 2 36.62 29.63 3.21 o 1 -1 2 4829.32 4262.50 296.82 o 2 -1 2 379.79 371.92 19.25 o 3 -1 2 2292.86 1988.58 93.14 o 4 -1 2 4.79 24.07 12.47 o 5 -1 2 87.33 91.82 25.58 o 6 -1 2 25.54 30.47 28.10 o 7 -1 2 18.00 16.26 32.99 o -7 0 2 0.66 13.00 31.51 o -6 0 2 23.11 71.84 30.39 o -5 0 2 190.10 224.01 29.96 o -3 0 2 1024.47 982.20 46.89 o 1 0 2 1596.15 1892.26 87.51 o 2 0 2 2898.11 3059.63 141.55 o 4 0 2 708.33 753.52 47.17 o 5 0 2 8.37 33.25 14.24 o 6 0 2 103.04 120.43 32.10 o 7 0 2 3.90 6.02 34.08 o -7 1 2 14.96 39.78 35.86 o -6 1 2 6.07 13.89 30.08 o -4 1 2 656.79 638.57 33.54 o -3 1 2 86.13 63.99 19.06 o -2 1 2 2617.11 3324.35 232.12 o -1 1 2 4599.18 4951.40 934.41 o 1 1 2 4829.21 5989.11 341.10 o 2 1 2 393.90 433.54 22.01 o 3 1 2 2309.41 2160.69 100.48 o 4 1 2 5.17 25.20 11.91 o 5 1 2 90.20 81.06 14.85 o 6 1 2 24.55 22.08 28.84 o -7 2 2 5.39 17.58 37.02 o -6 2 2 17.64 30.70 30.16 o -5 2 2 243.53 259.09 23.46 o -3 2 2 1372.38 1527.95 137.72 o -2 2 2 26.80 28.53 7.16 o -1 2 2 2299.74 2095.41 255.31 o 1 2 2 2074.18 2221.89 345.37 o 2 2 2 1030.74 1193.43 57.07 o 3 2 2 198.35 224.45 17.17 o 4 2 2 286.78 269.54 21.10 o 5 2 2 37.33 36.56 17.20 o 6 2 2 48.02 39.62 28.56 o -6 3 2 28.77 28.39 22.83 o -5 3 2 67.17 103.60 22.96 o -4 3 2 671.01 775.89 42.66 o -3 3 2 95.35 131.24 24.24 o -2 3 2 2870.75 2999.62 549.92 o -1 3 2 653.98 864.33 277.22 o 1 3 2 764.69 831.54 75.31 o 2 3 2 967.77 1196.03 191.34 o 3 3 2 1148.22 1328.84 64.82 o 4 3 2 94.57 134.16 18.83 o 5 3 2 55.88 74.30 19.41 o 6 3 2 7.83 -5.36 30.50 o -6 4 2 19.80 20.41 36.68 o -5 4 2 154.66 213.71 29.03 o -4 4 2 73.47 42.74 32.93 o -3 4 2 702.71 769.95 141.89 o -2 4 2 50.97 23.73 17.10 o -1 4 2 625.88 499.21 70.63 o 1 4 2 545.07 603.24 239.05 o 2 4 2 673.56 679.89 64.95 o 3 4 2 164.29 218.94 23.17 o 4 4 2 118.22 136.90 33.36 o 5 4 2 43.49 33.80 32.68 o 6 4 2 31.66 36.44 37.41 o -5 5 2 44.27 30.19 32.72 o -4 5 2 196.95 257.68 32.64 o -3 5 2 42.29 16.80 28.53 o -2 5 2 672.94 681.54 69.96 o -1 5 2 7.88 9.51 14.57 o 1 5 2 512.79 485.32 44.17 o 2 5 2 235.55 259.72 36.17 o 3 5 2 625.00 785.22 45.58 o 4 5 2 69.78 51.89 35.01 o 5 5 2 69.73 79.48 39.20 o -5 6 2 51.88 49.44 41.64 o -3 6 2 200.99 259.17 46.15 o -2 6 2 46.34 9.20 31.01 o -1 6 2 210.50 217.71 27.12 o 2 6 2 370.83 369.32 45.64 o 3 6 2 56.75 48.40 39.04 o 4 6 2 118.79 112.86 43.66 o 5 6 2 22.22 33.65 42.89 o -4 7 2 74.91 61.79 52.20 o -3 7 2 39.07 23.79 37.14 o -2 7 2 165.47 164.05 43.20 o -1 7 2 31.46 66.29 28.76 o 0 7 2 119.91 107.78 23.60 o 1 7 2 179.97 128.34 30.39 o 3 7 2 156.05 220.09 56.35 o 4 7 2 37.15 -18.01 48.24 o -2 8 2 9.93 19.56 39.12 o -1 8 2 116.64 85.69 35.47 o 0 8 2 41.15 32.63 19.48 o 2 8 2 74.37 40.01 70.01 o 3 8 2 45.27 37.96 64.70 o -3 -8 3 62.08 57.83 36.29 o -2 -8 3 35.20 50.57 34.15 o -1 -8 3 117.29 119.81 34.31 o 1 -8 3 127.48 140.80 33.92 o 2 -8 3 33.09 41.06 32.52 o -4 -7 3 51.42 22.12 37.30 o -3 -7 3 64.45 69.97 33.61 o -2 -7 3 176.43 135.91 31.67 o 0 -7 3 152.96 122.45 28.91 o 1 -7 3 54.57 105.56 29.15 o 2 -7 3 99.46 88.49 29.73 o 3 -7 3 95.01 107.97 34.62 o 4 -7 3 52.79 43.54 37.37 o -5 -6 3 43.36 46.03 39.66 o -4 -6 3 129.21 165.06 37.49 o -3 -6 3 132.09 92.45 28.21 o -2 -6 3 134.84 146.93 29.38 o -1 -6 3 256.19 193.55 32.68 o 0 -6 3 32.57 67.96 22.01 o 1 -6 3 326.26 312.61 35.05 o 2 -6 3 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