#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:42:01 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181186 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/65/2226552.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_2226552_Fobs loop_ _publ_author_name 'Xu, Jie' 'Fu, Xue-qun' _publ_section_title ; 4-Acetylpyridinium iodide ; _journal_coeditor_code JH2163 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1628 _journal_volume 66 _journal_year 2010 _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 111.370 _cell_angle_gamma 90.000 _cell_length_a 8.5144 _cell_length_b 5.0926 _cell_length_c 21.7140 _exptl_crystal_F_000 471.96 _reflns_d_resolution_high 0.7701 _cod_data_source_file jh2163Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P1 P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 231.55 _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 2 0 0 42364.91 36086.93 739.47 o 3 0 0 8374.64 8478.15 162.22 o 4 0 0 6174.06 5671.78 450.70 o 5 0 0 6692.97 6888.57 152.67 o 6 0 0 240.81 272.06 27.34 o 7 0 0 2536.39 2502.29 93.81 o 8 0 0 151.58 164.10 13.23 o 9 0 0 870.62 799.20 48.26 o 10 0 0 68.58 51.23 19.25 o 1 1 0 6060.87 6374.62 65.94 o 2 1 0 890.90 966.45 33.93 o 3 1 0 2251.70 2262.98 32.08 o 4 1 0 1213.22 1269.41 24.25 o 5 1 0 1150.55 1115.93 49.72 o 6 1 0 99.06 111.22 6.50 o 7 1 0 8.47 39.78 6.68 o 8 1 0 109.61 117.86 9.54 o 9 1 0 3.14 17.91 13.12 o 10 1 0 45.10 42.67 12.75 o 0 2 0 12372.33 12614.70 248.52 o 1 2 0 575.08 691.66 19.18 o 2 2 0 7477.22 7396.13 91.67 o 3 2 0 3512.37 3527.87 51.05 o 4 2 0 2113.50 2094.98 35.86 o 5 2 0 3113.21 3060.59 54.93 o 6 2 0 116.63 126.31 7.70 o 7 2 0 1482.87 1447.13 36.29 o 8 2 0 2.48 6.62 5.70 o 9 2 0 295.98 291.45 21.77 o 1 3 0 5369.84 5451.77 79.52 o 2 3 0 2290.10 2512.29 111.32 o 3 3 0 4518.88 4362.98 71.90 o 4 3 0 2138.54 2171.71 42.90 o 5 3 0 1269.96 1186.38 27.57 o 6 3 0 1329.02 1297.77 37.49 o 7 3 0 99.41 85.90 8.61 o 8 3 0 572.86 551.20 34.60 o 9 3 0 0.06 1.18 7.12 o 0 4 0 0.32 17.29 12.73 o 1 4 0 17.12 95.07 8.17 o 2 4 0 4.03 37.60 9.11 o 3 4 0 186.63 222.10 17.59 o 4 4 0 26.27 44.65 10.22 o 5 4 0 38.91 88.97 15.51 o 6 4 0 0.70 27.40 12.87 o 7 4 0 2.07 -1.10 11.12 o 8 4 0 22.96 26.00 14.43 o 1 5 0 2479.13 2397.01 62.59 o 2 5 0 177.04 177.93 11.24 o 3 5 0 821.66 790.41 36.30 o 4 5 0 636.83 607.03 33.34 o 5 5 0 176.25 171.01 15.99 o 6 5 0 364.55 327.53 23.61 o 0 6 0 366.90 384.88 32.81 o 1 6 0 0.04 10.24 8.01 o 2 6 0 208.46 209.78 20.47 o 3 6 0 8.60 21.03 10.05 o 4 6 0 61.59 52.02 17.71 o -10 1 1 2.20 7.31 7.39 o -9 1 1 807.60 729.63 28.13 o -8 1 1 525.29 495.33 18.62 o -7 1 1 2635.46 2538.84 56.67 o -6 1 1 3282.81 3256.60 61.85 o -5 1 1 1886.48 1854.83 33.00 o -4 1 1 13736.08 14216.24 189.14 o -3 1 1 55.21 62.04 2.41 o -2 1 1 28364.97 29156.36 268.17 o -1 1 1 534.30 583.40 15.58 o 0 1 1 9675.18 10185.64 132.96 o 1 1 1 10102.83 10420.10 111.59 o 2 1 1 6017.47 5825.55 69.85 o 3 1 1 8353.29 8538.83 117.13 o 4 1 1 568.45 542.75 12.95 o 5 1 1 6937.25 6969.00 126.38 o 6 1 1 14.70 26.57 4.03 o 7 1 1 1907.94 1902.54 44.28 o 8 1 1 193.86 195.10 12.35 o 9 1 1 419.80 413.70 22.90 o 10 1 1 231.86 209.42 20.90 o -9 2 1 29.54 51.88 10.93 o -8 2 1 436.90 427.56 19.08 o -7 2 1 426.52 396.04 14.58 o -6 2 1 793.34 790.88 24.28 o -5 2 1 1892.80 1829.71 34.39 o -4 2 1 374.71 408.82 11.37 o -3 2 1 6560.90 6815.86 99.93 o -2 2 1 79.30 164.21 11.88 o -1 2 1 7471.38 7468.59 82.14 o 0 2 1 1983.02 2063.63 38.80 o 1 2 1 10709.57 11150.13 143.33 o 2 2 1 2082.70 2015.15 29.14 o 3 2 1 2781.58 2784.38 45.80 o 4 2 1 1878.73 1857.81 34.16 o 5 2 1 2.68 21.45 8.06 o 6 2 1 1945.96 2017.18 50.31 o 7 2 1 42.26 50.61 12.41 o 8 2 1 502.60 493.99 26.68 o 9 2 1 114.97 95.55 12.88 o -9 3 1 120.38 137.77 21.61 o -8 3 1 0.18 8.68 7.53 o -7 3 1 313.75 320.65 16.20 o -6 3 1 247.21 280.01 14.67 o -5 3 1 440.67 464.45 16.18 o -4 3 1 1201.97 1300.88 26.30 o -3 3 1 29.67 128.28 12.76 o -2 3 1 3223.04 3471.17 61.09 o -1 3 1 230.71 321.25 12.90 o 0 3 1 2479.92 2209.39 163.12 o 1 3 1 1116.55 1193.84 39.09 o 2 3 1 906.38 887.19 23.49 o 3 3 1 931.22 914.57 21.24 o 4 3 1 9.72 49.51 9.78 o 5 3 1 638.24 631.85 17.93 o 6 3 1 100.48 117.46 9.86 o 7 3 1 272.83 274.46 14.35 o 8 3 1 106.97 190.65 64.06 o 9 3 1 50.32 54.93 18.22 o -8 4 1 313.50 289.38 33.57 o -7 4 1 375.87 368.79 29.80 o -6 4 1 538.64 574.07 34.41 o -5 4 1 1830.55 1850.61 131.44 o -4 4 1 288.72 283.04 15.90 o -3 4 1 4136.39 4033.18 76.58 o -2 4 1 23.25 34.60 3.91 o -1 4 1 4640.67 4529.59 80.72 o 0 4 1 970.15 989.35 25.12 o 1 4 1 2778.75 2788.92 58.27 o 2 4 1 1664.00 1677.68 36.23 o 3 4 1 685.97 670.38 25.44 o 4 4 1 1517.39 1466.59 38.99 o 5 4 1 7.54 15.59 5.58 o 6 4 1 880.66 882.79 45.61 o 7 4 1 65.65 65.06 12.75 o 8 4 1 335.32 369.53 40.36 o -6 5 1 131.98 119.73 13.98 o -5 5 1 0.06 33.65 9.62 o -4 5 1 125.91 145.37 15.63 o -3 5 1 11.22 73.65 15.45 o -2 5 1 160.81 162.50 10.70 o -1 5 1 0.11 119.00 23.72 o 0 5 1 78.33 99.57 8.35 o 1 5 1 25.46 61.24 8.89 o 2 5 1 2.19 34.53 13.10 o 3 5 1 18.91 32.42 7.58 o 4 5 1 42.03 81.08 13.28 o 5 5 1 1.38 8.12 6.31 o 6 5 1 15.34 9.01 9.22 o -4 6 1 12.43 20.00 12.24 o -3 6 1 380.07 353.73 28.21 o -2 6 1 1.01 -6.10 9.40 o -1 6 1 185.55 191.60 18.92 o 0 6 1 222.49 204.78 15.83 o 1 6 1 126.76 127.46 16.21 o 2 6 1 335.68 309.65 25.75 o 3 6 1 35.90 56.96 16.85 o 4 6 1 249.63 231.53 33.57 o -10 0 2 224.98 232.47 38.50 o -9 0 2 706.71 699.79 36.30 o -8 0 2 1370.65 1485.75 57.88 o -7 0 2 323.55 342.90 18.10 o -6 0 2 7496.51 7536.63 182.27 o -5 0 2 31.12 54.28 5.18 o -4 0 2 14353.01 14366.24 259.29 o -3 0 2 2439.76 2604.90 43.28 o -2 0 2 26310.81 27116.64 324.92 o 1 0 2 4986.76 5373.73 138.19 o 2 0 2 24.88 33.63 1.97 o 3 0 2 23293.56 25195.89 420.05 o 4 0 2 54.80 56.04 4.86 o 5 0 2 7384.22 7304.58 258.24 o 6 0 2 2344.76 2472.51 113.85 o 7 0 2 2941.60 2946.75 93.41 o 8 0 2 1210.13 1177.85 63.99 o 9 0 2 262.83 235.27 24.34 o -10 1 2 59.01 65.93 12.62 o -9 1 2 113.47 122.99 11.54 o -8 1 2 35.67 62.59 7.73 o -7 1 2 1118.39 1158.04 29.83 o -6 1 2 153.32 212.39 9.68 o -5 1 2 1921.45 2037.47 35.61 o -4 1 2 36.60 142.10 20.52 o -3 1 2 672.39 712.92 10.07 o -2 1 2 2684.72 2916.36 32.82 o -1 1 2 670.06 773.98 34.81 o 0 1 2 421.54 468.95 10.02 o 1 1 2 667.96 712.05 11.68 o 2 1 2 2133.26 2099.62 25.31 o 3 1 2 0.10 18.38 4.22 o 4 1 2 836.18 841.25 19.68 o 5 1 2 127.07 158.82 7.63 o 6 1 2 408.87 409.83 13.42 o 7 1 2 187.75 183.54 13.02 o 8 1 2 185.80 196.21 14.78 o 9 1 2 32.97 31.81 8.15 o -10 2 2 73.16 91.00 23.99 o -9 2 2 408.25 359.19 23.15 o -8 2 2 386.13 395.13 19.35 o -7 2 2 288.79 289.43 11.64 o -6 2 2 1821.76 1831.56 37.38 o -5 2 2 10.51 45.45 5.81 o -4 2 2 5032.43 5101.10 71.22 o -3 2 2 361.07 422.29 13.91 o -2 2 2 5233.56 5409.93 164.92 o -1 2 2 5100.00 4940.83 53.54 o 0 2 2 5291.29 5298.83 59.85 o 1 2 2 8642.23 8936.77 181.30 o 2 2 2 915.67 1001.79 16.93 o 3 2 2 8100.93 7856.80 291.47 o 4 2 2 25.76 25.16 4.18 o 5 2 2 3091.14 3095.95 66.44 o 6 2 2 536.57 538.96 17.32 o 7 2 2 509.75 502.83 20.76 o 8 2 2 497.63 487.58 26.27 o 9 2 2 16.44 19.94 17.54 o -9 3 2 280.58 269.11 24.38 o -8 3 2 338.70 315.89 21.11 o -7 3 2 1142.62 1084.79 35.32 o -6 3 2 130.00 138.37 9.29 o -5 3 2 3140.87 3146.22 68.50 o -4 3 2 17.69 79.93 17.95 o -3 3 2 2771.71 2682.57 48.86 o -2 3 2 2755.59 2766.99 49.41 o -1 3 2 3102.60 3106.87 45.83 o 0 3 2 6622.77 6741.99 96.41 o 1 3 2 2139.05 2161.10 44.13 o 2 3 2 5613.99 5758.52 93.99 o 3 3 2 53.72 73.85 5.94 o 4 3 2 3535.35 3472.53 67.19 o 5 3 2 163.77 181.79 9.36 o 6 3 2 1266.04 1243.37 37.66 o 7 3 2 267.98 261.71 16.48 o 8 3 2 183.13 142.68 17.50 o -8 4 2 6.47 95.77 25.32 o -7 4 2 25.84 70.99 28.18 o -6 4 2 112.81 134.61 14.02 o -5 4 2 95.53 179.61 19.02 o -4 4 2 31.48 62.63 8.06 o -3 4 2 21.12 196.09 49.24 o -2 4 2 44.89 70.93 9.56 o -1 4 2 216.51 229.48 19.58 o 0 4 2 38.48 135.68 28.83 o 1 4 2 138.30 167.40 9.05 o 2 4 2 24.21 96.17 11.04 o 3 4 2 98.18 90.94 7.10 o 4 4 2 30.26 58.52 12.78 o 5 4 2 0.78 30.70 18.74 o 6 4 2 77.23 112.35 27.35 o 7 4 2 1.09 3.69 6.90 o -6 5 2 32.60 42.60 9.24 o -5 5 2 747.72 775.76 39.68 o -4 5 2 3.06 14.58 7.74 o -3 5 2 1131.80 1086.68 41.61 o -2 5 2 283.33 289.36 14.22 o -1 5 2 1317.12 1293.66 37.03 o 0 5 2 532.92 544.21 20.11 o 1 5 2 277.34 274.90 17.33 o 2 5 2 1305.00 1289.80 39.79 o 3 5 2 8.01 11.47 6.08 o 4 5 2 1004.52 973.82 42.21 o 5 5 2 81.34 114.56 14.21 o 6 5 2 372.52 405.36 37.33 o -4 6 2 111.74 133.23 23.62 o -3 6 2 11.15 23.03 9.90 o -2 6 2 132.80 98.84 26.50 o -1 6 2 15.95 36.58 10.34 o 0 6 2 52.07 85.45 14.83 o 1 6 2 85.79 85.74 21.40 o 2 6 2 13.32 16.75 9.95 o 3 6 2 158.72 150.94 24.40 o -10 1 3 280.77 275.72 24.00 o -9 1 3 196.04 201.81 14.32 o -8 1 3 1726.73 1765.68 45.72 o -7 1 3 138.16 164.76 8.96 o -6 1 3 5136.26 5432.99 94.83 o -5 1 3 583.03 602.82 16.03 o -4 1 3 12291.02 12775.94 157.33 o -3 1 3 4670.19 4692.68 48.49 o -2 1 3 4431.72 4687.32 40.85 o -1 1 3 43465.12 40630.92 467.96 o 0 1 3 150.98 162.08 3.15 o 1 1 3 53616.68 51471.54 731.02 o 2 1 3 932.08 890.38 14.24 o 3 1 3 13692.17 13775.71 225.72 o 4 1 3 3719.22 3965.61 73.88 o 5 1 3 2434.02 2533.08 63.87 o 6 1 3 2288.20 2366.97 54.17 o 7 1 3 45.45 55.32 6.82 o 8 1 3 1044.67 969.75 39.35 o 9 1 3 2.51 0.93 4.45 o -10 2 3 30.29 63.67 17.67 o -9 2 3 301.05 285.51 16.36 o -8 2 3 26.21 49.03 8.03 o -7 2 3 612.78 658.09 31.56 o -6 2 3 189.24 259.99 16.37 o -5 2 3 1716.91 1693.73 42.19 o -4 2 3 2111.47 2098.53 29.78 o -3 2 3 3781.51 3991.27 110.43 o -2 2 3 5484.74 5480.23 55.99 o -1 2 3 3760.63 3883.44 44.02 o 0 2 3 6393.87 6622.61 76.08 o 1 2 3 176.14 202.84 9.80 o 2 2 3 3354.30 3218.85 132.09 o 3 2 3 1851.30 1907.78 38.44 o 4 2 3 3665.29 3705.09 64.68 o 5 2 3 877.65 853.94 21.13 o 6 2 3 739.47 645.21 19.13 o 7 2 3 479.86 468.73 20.75 o 8 2 3 56.41 42.10 9.75 o 9 2 3 184.32 178.34 19.73 o -9 3 3 24.04 15.70 12.98 o -8 3 3 210.42 224.51 21.04 o -7 3 3 25.30 75.49 13.98 o -6 3 3 445.64 459.10 19.83 o -5 3 3 82.33 169.60 13.58 o -4 3 3 1001.92 1013.93 40.13 o -3 3 3 639.60 574.97 30.35 o -2 3 3 1238.76 1276.50 39.27 o -1 3 3 885.32 889.95 15.72 o 0 3 3 179.29 254.88 21.36 o 1 3 3 1301.57 1291.00 58.51 o 2 3 3 214.70 268.34 12.66 o 3 3 3 876.38 905.91 22.00 o 4 3 3 775.58 719.46 20.87 o 5 3 3 330.04 309.23 18.70 o 6 3 3 435.55 380.16 15.94 o 7 3 3 17.88 21.66 7.78 o 8 3 3 124.82 111.91 19.85 o -8 4 3 22.68 53.93 19.04 o -7 4 3 854.62 809.61 46.55 o -6 4 3 4.34 33.84 18.62 o -5 4 3 1311.26 1306.06 47.64 o -4 4 3 770.35 716.47 28.14 o -3 4 3 1933.28 1970.57 58.79 o -2 4 3 2253.44 2163.21 48.36 o -1 4 3 671.12 666.56 15.80 o 0 4 3 4333.88 4255.79 76.85 o 1 4 3 4.20 35.77 8.45 o 2 4 3 3844.17 4046.67 148.56 o 3 4 3 598.63 578.40 18.08 o 4 4 3 1779.55 1748.73 44.62 o 5 4 3 841.88 806.91 29.99 o 6 4 3 411.43 399.12 29.25 o 7 4 3 412.79 396.00 33.08 o -7 5 3 0.35 57.09 53.45 o -6 5 3 47.41 40.98 9.87 o -5 5 3 1.27 44.29 9.37 o -4 5 3 6.26 36.74 14.24 o -3 5 3 16.59 50.93 9.73 o -2 5 3 0.70 24.14 7.50 o -1 5 3 75.82 111.81 9.75 o 0 5 3 45.42 90.10 12.06 o 1 5 3 373.28 292.79 30.50 o 2 5 3 1.59 46.38 8.71 o 3 5 3 169.02 167.48 14.56 o 4 5 3 3.77 58.28 22.12 o 5 5 3 33.02 47.66 13.10 o 6 5 3 5.12 12.60 11.85 o -4 6 3 47.16 57.55 12.26 o -3 6 3 243.75 249.55 34.66 o -2 6 3 322.64 264.60 23.29 o -1 6 3 42.60 61.67 11.46 o 0 6 3 868.26 785.95 43.79 o 1 6 3 7.31 30.60 15.46 o 2 6 3 375.76 366.25 28.55 o 3 6 3 79.77 66.63 28.87 o -10 0 4 592.78 533.65 53.01 o -9 0 4 1.81 9.14 10.18 o -8 0 4 2500.29 2512.93 85.17 o -7 0 4 809.69 864.98 73.49 o -6 0 4 4394.42 4520.39 112.35 o -5 0 4 6268.95 6410.54 285.44 o -4 0 4 1632.09 1605.38 41.60 o -3 0 4 28736.09 27604.49 402.90 o -2 0 4 778.07 793.31 16.59 o -1 0 4 27533.84 27348.63 314.81 o 0 0 4 4607.27 4393.81 145.44 o 1 0 4 30017.59 30415.57 438.73 o 2 0 4 2859.87 2989.33 68.25 o 3 0 4 5122.03 5049.66 91.62 o 4 0 4 6845.86 6816.85 141.48 o 5 0 4 1094.19 1146.82 34.34 o 6 0 4 3385.13 3248.68 90.44 o 7 0 4 73.51 62.65 13.50 o 8 0 4 579.90 585.44 38.16 o 9 0 4 133.19 126.44 20.02 o -10 1 4 1.59 2.84 5.52 o -9 1 4 157.31 157.53 12.43 o -8 1 4 0.51 42.98 6.40 o -7 1 4 379.55 408.51 13.94 o -6 1 4 30.53 97.26 9.61 o -5 1 4 105.14 198.40 21.20 o -4 1 4 1458.63 1576.34 28.47 o -3 1 4 630.56 762.79 39.51 o -2 1 4 2384.70 2417.91 20.43 o -1 1 4 162.45 178.02 5.94 o 0 1 4 9642.29 9731.67 353.05 o 1 1 4 1373.50 1495.47 34.01 o 2 1 4 7180.08 7599.21 107.50 o 3 1 4 233.17 216.81 12.32 o 4 1 4 666.10 591.21 19.63 o 5 1 4 512.44 509.97 13.30 o 6 1 4 67.14 52.95 7.37 o 7 1 4 118.19 128.36 11.73 o 8 1 4 17.20 19.52 8.72 o 9 1 4 44.29 65.73 11.19 o -10 2 4 246.13 215.29 23.77 o -9 2 4 8.72 30.56 8.27 o -8 2 4 876.81 875.22 31.01 o -7 2 4 509.81 508.26 19.67 o -6 2 4 2866.43 2933.60 66.45 o -5 2 4 2360.75 2356.55 77.04 o -4 2 4 1569.59 1641.00 56.05 o -3 2 4 9890.83 9991.40 124.21 o -2 2 4 191.31 243.82 8.55 o -1 2 4 12476.08 12676.49 124.47 o 0 2 4 674.13 663.29 11.05 o 1 2 4 4138.52 4164.15 56.65 o 2 2 4 2979.59 2884.87 50.40 o 3 2 4 1239.42 1065.05 22.88 o 4 2 4 2331.40 2304.56 43.25 o 5 2 4 40.36 41.08 4.87 o 6 2 4 1435.83 1383.84 40.60 o 7 2 4 19.97 31.73 8.12 o 8 2 4 454.26 439.82 24.84 o 9 2 4 49.19 42.98 11.66 o -9 3 4 332.81 351.53 28.78 o -8 3 4 58.09 84.63 12.72 o -7 3 4 1144.92 1247.06 73.95 o -6 3 4 900.68 924.78 55.80 o -5 3 4 1744.14 1771.27 53.23 o -4 3 4 4171.00 4084.40 99.89 o -3 3 4 837.26 807.92 25.29 o -2 3 4 9553.85 9177.32 197.05 o -1 3 4 22.00 55.81 7.69 o 0 3 4 6719.01 6765.51 98.46 o 1 3 4 1590.42 1603.84 33.85 o 2 3 4 4524.32 4577.90 79.65 o 3 3 4 1734.38 1728.65 37.53 o 4 3 4 861.90 804.72 25.47 o 5 3 4 1225.91 1227.13 36.59 o 6 3 4 2.56 17.48 6.66 o 7 3 4 726.19 733.84 36.68 o 8 3 4 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