#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:57:28 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181206 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/85/2228583.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2228583_Fobs loop_ _publ_author_name 'Dai, Jing' 'Chen, Xin-Yuan' _publ_section_title ; 3-Cyanoanilinium iodide monohydrate ; _journal_coeditor_code VM2061 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3295 _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 115.390 _cell_angle_gamma 90.000 _cell_length_a 8.0436 _cell_length_b 16.6030 _cell_length_c 7.6746 _exptl_crystal_F_000 504.00 _reflns_d_resolution_high 0.7700 _cod_data_source_file vm2061Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 R = New: P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 200.26 _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 23185.02 22810.55 299.73 o 3 0 0 23019.32 22368.38 368.23 o 4 0 0 1498.84 1462.61 35.03 o 5 0 0 9276.17 9304.63 211.91 o 6 0 0 1050.16 1124.32 33.78 o 7 0 0 1576.19 1531.08 70.82 o 8 0 0 1504.44 1549.91 121.76 o 9 0 0 9.82 3.38 9.99 o 1 1 0 15.95 33.15 0.81 o 2 1 0 2447.81 2562.04 25.07 o 3 1 0 883.85 940.80 12.21 o 4 1 0 615.52 541.81 9.31 o 5 1 0 45.89 58.90 5.17 o 6 1 0 841.01 837.73 18.74 o 7 1 0 498.13 513.05 17.07 o 8 1 0 13.90 18.48 5.74 o 9 1 0 133.24 136.40 12.69 o 1 2 0 1289.74 1320.81 12.59 o 2 2 0 18855.71 19094.35 251.73 o 3 2 0 3916.03 3894.02 53.49 o 4 2 0 1802.07 1865.75 28.90 o 5 2 0 3592.46 3457.82 57.45 o 6 2 0 339.84 349.65 9.45 o 7 2 0 1055.55 1025.35 30.30 o 8 2 0 772.00 749.08 30.56 o 9 2 0 15.58 11.82 5.12 o 1 3 0 23863.60 22748.79 776.30 o 2 3 0 3998.22 4078.84 85.63 o 3 3 0 2206.43 2171.77 28.67 o 4 3 0 10633.15 10853.36 157.05 o 5 3 0 1.09 8.48 1.82 o 6 3 0 1251.94 1235.20 25.89 o 7 3 0 683.46 714.49 24.74 o 8 3 0 510.95 472.93 22.74 o 9 3 0 324.14 340.18 24.92 o 0 4 0 8455.70 9434.13 351.56 o 1 4 0 2508.36 2389.34 67.47 o 2 4 0 2997.57 3043.66 41.91 o 3 4 0 1078.73 1109.45 16.29 o 4 4 0 54.11 54.38 2.93 o 5 4 0 483.38 498.37 11.29 o 6 4 0 51.68 64.67 8.02 o 7 4 0 3.43 11.19 3.49 o 8 4 0 203.07 195.19 12.94 o 9 4 0 0.14 1.94 5.18 o 1 5 0 31348.99 33035.50 455.38 o 2 5 0 6665.61 6921.21 144.12 o 3 5 0 8170.80 8530.02 120.52 o 4 5 0 7674.15 7795.39 121.45 o 5 5 0 40.19 45.87 4.07 o 6 5 0 6447.04 6339.53 122.29 o 7 5 0 880.01 911.16 29.00 o 8 5 0 237.25 235.85 15.59 o 9 5 0 969.05 916.51 50.45 o 0 6 0 38.25 77.36 9.87 o 1 6 0 387.11 407.82 7.19 o 2 6 0 398.08 487.84 9.54 o 3 6 0 1811.70 1888.96 29.90 o 4 6 0 21.72 28.30 2.92 o 5 6 0 230.79 230.56 7.12 o 6 6 0 39.50 52.59 5.26 o 7 6 0 103.32 122.56 8.75 o 8 6 0 29.30 36.65 6.71 o 9 6 0 42.57 36.10 8.98 o 1 7 0 8859.11 9127.56 124.37 o 2 7 0 7182.22 7345.16 119.15 o 3 7 0 2631.00 2666.91 43.78 o 4 7 0 5194.41 5308.49 92.11 o 5 7 0 58.71 76.72 4.71 o 6 7 0 1388.18 1305.48 31.79 o 7 7 0 734.82 757.84 29.99 o 8 7 0 194.93 165.52 12.42 o 0 8 0 9696.50 10464.59 201.71 o 1 8 0 2134.49 2126.11 32.07 o 2 8 0 7926.60 8274.72 177.59 o 3 8 0 4242.87 4035.21 66.75 o 4 8 0 43.09 55.09 4.13 o 5 8 0 6539.44 6752.46 131.63 o 6 8 0 216.02 217.49 8.23 o 7 8 0 980.85 996.58 33.92 o 8 8 0 660.27 678.55 39.35 o 1 9 0 2031.37 2344.91 55.73 o 2 9 0 22.10 23.30 2.31 o 3 9 0 334.53 347.51 10.34 o 4 9 0 1138.25 1152.38 25.03 o 5 9 0 2.47 9.74 4.58 o 6 9 0 334.35 314.34 11.43 o 7 9 0 74.35 65.04 7.24 o 8 9 0 7.80 8.64 5.27 o 0 10 0 6733.52 6753.05 169.15 o 1 10 0 1052.58 1042.57 23.19 o 2 10 0 4609.49 4571.49 78.02 o 3 10 0 5019.77 4873.20 89.03 o 4 10 0 310.96 333.92 10.87 o 5 10 0 2943.52 2850.35 63.48 o 6 10 0 305.92 290.44 17.48 o 7 10 0 1037.90 1043.60 40.79 o 8 10 0 335.02 330.18 23.00 o 1 11 0 11.53 20.70 3.56 o 2 11 0 62.81 64.03 7.89 o 3 11 0 119.19 131.43 12.50 o 4 11 0 302.85 262.29 16.85 o 5 11 0 4.06 7.22 2.85 o 6 11 0 154.00 183.07 10.38 o 7 11 0 2.05 5.30 4.29 o 8 11 0 0.28 4.06 10.49 o 0 12 0 4667.18 4922.80 141.29 o 1 12 0 616.29 598.33 13.50 o 2 12 0 1049.28 1106.90 28.98 o 3 12 0 3759.49 3774.29 76.96 o 4 12 0 190.35 189.64 9.97 o 5 12 0 2297.13 2361.40 57.40 o 6 12 0 253.39 236.69 12.99 o 7 12 0 458.38 470.22 27.19 o 1 13 0 4857.16 4952.79 90.22 o 2 13 0 1091.96 1038.59 27.72 o 3 13 0 595.41 645.81 17.76 o 4 13 0 1823.20 1801.62 42.40 o 5 13 0 2.76 21.04 6.92 o 6 13 0 953.49 953.47 34.65 o 7 13 0 281.13 273.96 22.81 o 0 14 0 958.75 1006.14 50.81 o 1 14 0 21.69 28.60 7.33 o 2 14 0 582.24 608.48 18.80 o 3 14 0 622.49 612.51 20.47 o 4 14 0 0.73 0.28 2.73 o 5 14 0 460.58 433.84 17.91 o 6 14 0 61.58 54.89 10.44 o 7 14 0 99.65 87.47 14.59 o 1 15 0 1989.91 2036.43 65.17 o 2 15 0 1022.43 964.22 35.82 o 3 15 0 811.51 798.47 25.56 o 4 15 0 1808.19 1770.81 53.22 o 5 15 0 2.62 3.25 3.66 o 6 15 0 467.40 457.85 38.72 o 0 16 0 489.90 477.63 31.95 o 1 16 0 13.86 25.60 6.88 o 2 16 0 158.52 150.34 10.85 o 3 16 0 179.72 161.61 13.51 o 4 16 0 11.24 5.58 5.16 o 5 16 0 66.37 92.14 19.81 o 6 16 0 2.63 1.77 6.92 o 1 17 0 1184.79 1223.45 46.17 o 2 17 0 675.01 669.71 30.17 o 3 17 0 181.11 217.85 14.23 o 4 17 0 870.15 794.04 35.69 o 5 17 0 9.12 2.26 5.32 o 0 18 0 1270.72 1304.20 74.35 o 1 18 0 59.62 65.38 8.85 o 2 18 0 592.32 561.54 28.94 o 3 18 0 197.88 185.68 14.14 o 4 18 0 146.94 153.28 16.26 o 5 18 0 166.53 176.23 24.26 o 1 19 0 316.34 342.39 21.21 o 2 19 0 80.07 86.94 10.32 o 3 19 0 94.73 91.56 10.68 o 4 19 0 126.73 140.84 16.20 o 0 20 0 520.07 497.95 40.87 o 1 20 0 142.52 146.54 13.01 o 2 20 0 575.92 586.23 29.34 o 3 20 0 344.29 309.55 23.86 o 1 21 0 93.48 98.40 12.42 o 2 21 0 7.99 19.55 9.47 o -9 1 1 839.78 813.58 35.63 o -8 1 1 46.39 44.23 6.86 o -7 1 1 4320.54 4300.36 156.91 o -6 1 1 2268.30 2273.18 57.41 o -5 1 1 5699.12 5789.02 84.51 o -4 1 1 14088.68 13764.79 169.13 o -3 1 1 632.49 635.83 11.52 o -2 1 1 23659.69 21869.01 441.18 o -1 1 1 2993.04 3091.88 36.69 o 0 1 1 6326.13 6113.57 118.72 o 1 1 1 21867.07 21247.42 162.61 o 2 1 1 19.73 18.09 2.06 o 3 1 1 9341.29 9289.07 139.49 o 4 1 1 4768.00 4911.19 77.44 o 5 1 1 1996.89 1904.64 36.28 o 6 1 1 3025.46 3001.18 61.89 o 7 1 1 25.49 37.54 4.26 o 8 1 1 1323.70 1237.21 47.08 o -9 2 1 158.51 156.57 13.48 o -8 2 1 296.75 312.22 16.71 o -7 2 1 2.68 27.18 5.72 o -6 2 1 1158.16 1209.94 32.75 o -5 2 1 1045.12 1024.33 33.78 o -4 2 1 52.36 64.58 7.69 o -3 2 1 8721.16 8495.99 153.52 o -2 2 1 19.87 16.79 1.18 o -1 2 1 2642.60 2656.67 47.49 o 0 2 1 6990.39 7060.24 74.08 o 1 2 1 3013.41 2957.72 45.51 o 2 2 1 5845.91 5963.47 68.17 o 3 2 1 1290.71 1331.72 22.34 o 4 2 1 2748.44 2583.51 97.79 o 5 2 1 2094.53 2077.02 40.06 o 6 2 1 649.11 589.93 16.57 o 7 2 1 809.71 786.57 25.05 o 8 2 1 29.94 61.97 11.58 o -9 3 1 427.50 403.45 23.59 o -8 3 1 243.39 250.70 15.93 o -7 3 1 1014.62 1030.81 35.34 o -6 3 1 798.67 780.72 21.06 o -5 3 1 1809.30 1706.64 50.39 o -4 3 1 5227.69 5136.02 64.73 o -3 3 1 961.16 1042.06 13.13 o -2 3 1 12217.70 11889.57 204.76 o -1 3 1 3627.50 3726.11 49.11 o 0 3 1 3683.31 3698.89 51.16 o 1 3 1 6213.52 6761.15 120.87 o 2 3 1 1707.78 1840.91 27.03 o 3 3 1 5924.30 5837.07 81.16 o 4 3 1 3903.70 3877.03 70.08 o 5 3 1 1189.90 1093.27 23.13 o 6 3 1 3674.39 3571.69 73.84 o 7 3 1 42.55 37.23 5.21 o 8 3 1 284.25 269.51 19.93 o -9 4 1 94.10 124.70 12.12 o -8 4 1 2722.31 2701.00 90.77 o -7 4 1 710.98 687.31 22.06 o -6 4 1 5535.79 5534.15 122.85 o -5 4 1 5531.19 5468.15 82.67 o -4 4 1 2094.26 2069.30 29.31 o -3 4 1 21734.81 21913.23 425.80 o -2 4 1 1591.32 1657.19 21.02 o -1 4 1 22675.88 23487.93 281.26 o 0 4 1 25324.27 26377.18 374.29 o 1 4 1 1130.73 1086.67 13.38 o 2 4 1 16368.52 17114.18 212.76 o 3 4 1 1437.57 1474.81 23.11 o 4 4 1 5408.75 5604.35 105.63 o 5 4 1 3029.35 3124.35 67.14 o 6 4 1 16.76 34.81 3.55 o 7 4 1 1702.58 1661.77 47.32 o 8 4 1 223.60 226.19 18.60 o -9 5 1 2.59 6.05 5.11 o -8 5 1 231.15 239.55 16.90 o -7 5 1 27.35 32.04 4.55 o -6 5 1 38.49 49.04 5.08 o -5 5 1 67.12 93.21 7.21 o -4 5 1 30.31 38.13 1.97 o -3 5 1 2.70 11.12 2.06 o -2 5 1 692.26 725.89 11.27 o -1 5 1 1012.83 1072.56 12.58 o 0 5 1 15.57 13.05 1.95 o 1 5 1 1703.05 1738.03 26.90 o 2 5 1 853.75 985.72 25.22 o 3 5 1 20.63 29.47 2.92 o 4 5 1 8.78 21.98 3.29 o 5 5 1 205.72 230.18 8.94 o 6 5 1 23.76 40.27 6.66 o 7 5 1 0.07 12.96 7.00 o 8 5 1 14.32 18.30 6.07 o -9 6 1 107.80 114.93 11.61 o -8 6 1 1156.45 1158.41 44.42 o -7 6 1 1.42 19.57 6.97 o -6 6 1 2632.47 2670.20 72.01 o -5 6 1 5544.99 5555.06 115.79 o -4 6 1 2966.33 2942.73 53.54 o -3 6 1 9047.89 9185.93 134.43 o -2 6 1 2662.47 2848.13 42.68 o -1 6 1 13559.13 12696.82 247.14 o 0 6 1 5059.83 5119.49 88.01 o 1 6 1 2100.47 2128.45 36.14 o 2 6 1 15639.32 15249.98 438.72 o 3 6 1 505.04 503.95 10.17 o 4 6 1 3515.28 3433.64 61.13 o 5 6 1 3247.74 3318.69 74.49 o 6 6 1 696.75 657.14 20.07 o 7 6 1 1878.99 1772.59 60.56 o 8 6 1 55.25 75.48 10.76 o -9 7 1 212.83 228.79 19.61 o -8 7 1 0.02 5.84 3.94 o -7 7 1 420.09 431.63 22.18 o -6 7 1 69.77 74.06 6.40 o -5 7 1 279.00 246.49 12.43 o -4 7 1 2004.58 2051.00 39.73 o -3 7 1 329.35 381.35 8.61 o -2 7 1 2752.20 2636.13 45.57 o -1 7 1 1908.36 1834.65 25.35 o 0 7 1 5735.12 5925.02 96.04 o 1 7 1 3881.19 3900.85 80.06 o 2 7 1 0.25 6.09 2.09 o 3 7 1 4424.79 4613.21 75.55 o 4 7 1 337.30 336.22 9.37 o 5 7 1 293.20 309.38 11.75 o 6 7 1 289.47 320.34 15.03 o 7 7 1 7.27 29.55 12.75 o 8 7 1 267.09 282.95 22.18 o -9 8 1 77.32 69.82 12.30 o -8 8 1 750.12 697.77 30.75 o -7 8 1 37.80 40.59 6.08 o -6 8 1 650.79 688.33 23.54 o -5 8 1 1011.38 1009.42 22.18 o -4 8 1 265.93 248.89 7.44 o -3 8 1 5291.36 5449.94 90.71 o -2 8 1 53.89 59.40 5.09 o -1 8 1 5537.51 5591.03 79.67 o 0 8 1 5874.74 6041.93 105.30 o 1 8 1 128.10 144.23 4.83 o 2 8 1 4118.86 4146.66 71.30 o 3 8 1 1350.12 1288.56 27.13 o 4 8 1 2247.47 2216.86 44.34 o 5 8 1 2109.19 1972.88 64.01 o 6 8 1 10.20 16.35 5.70 o 7 8 1 589.11 553.61 32.10 o 8 8 1 67.98 72.81 10.83 o -8 9 1 35.74 43.86 7.67 o -7 9 1 2029.22 2156.86 65.62 o -6 9 1 1448.56 1554.62 45.03 o -5 9 1 2286.43 2315.53 48.54 o -4 9 1 4813.88 4916.77 91.54 o -3 9 1 22.57 46.54 3.27 o -2 9 1 11893.35 12092.33 211.56 o -1 9 1 7157.53 7104.12 107.08 o 0 9 1 4041.29 3876.04 72.72 o 1 9 1 9486.19 9255.68 133.24 o 2 9 1 59.27 71.78 3.53 o 3 9 1 6307.14 6382.21 127.09 o 4 9 1 155.78 162.19 6.54 o 5 9 1 483.32 483.34 14.53 o 6 9 1 1776.13 1703.16 105.59 o 7 9 1 10.99 12.23 6.83 o 8 9 1 266.41 241.32 19.84 o -8 10 1 0.03 7.57 4.78 o -7 10 1 91.34 75.20 8.29 o -6 10 1 455.31 469.89 19.00 o -5 10 1 52.57 55.90 4.39 o -4 10 1 1.35 7.14 2.37 o -3 10 1 277.18 318.43 13.82 o -2 10 1 71.09 73.61 7.29 o -1 10 1 42.41 44.61 5.12 o 0 10 1 0.51 0.86 2.76 o 1 10 1 39.02 41.42 4.41 o 2 10 1 38.08 53.59 4.00 o 3 10 1 2.76 2.91 2.14 o 4 10 1 122.34 106.46 9.63 o 5 10 1 17.01 24.69 3.82 o 6 10 1 20.82 33.07 4.97 o 7 10 1 0.78 -3.65 4.33 o -8 11 1 31.76 30.53 8.53 o -7 11 1 963.05 1010.27 36.79 o -6 11 1 105.48 127.48 9.67 o -5 11 1 699.63 671.23 18.52 o -4 11 1 4582.42 4818.31 103.32 o -3 11 1 38.46 42.95 5.01 o -2 11 1 6066.75 5922.39 186.01 o -1 11 1 3177.78 3227.86 69.42 o 0 11 1 4830.49 4936.05 102.65 o 1 11 1 10324.74 10781.83 224.52 o 2 11 1 113.05 133.74 4.91 o 3 11 1 4718.51 4759.67 102.34 o 4 11 1 2680.46 2544.69 75.57 o 5 11 1 1137.84 1086.66 29.65 o 6 11 1 1121.12 1110.38 43.66 o 7 11 1 21.49 40.80 9.84 o -8 12 1 224.09 225.58 19.99 o -7 12 1 44.04 60.64 7.81 o -6 12 1 876.39 871.64 30.86 o -5 12 1 670.96 664.01 19.98 o -4 12 1 76.99 68.79 5.63 o -3 12 1 1859.01 1859.44 44.40 o -2 12 1 791.75 797.57 18.90 o -1 12 1 1807.13 1760.70 41.69 o 0 12 1 692.45 665.13 19.27 o 1 12 1 13.82 10.57 3.92 o 2 12 1 2071.33 2038.55 50.69 o 3 12 1 7.90 12.10 3.10 o 4 12 1 322.13 348.56 13.16 o 5 12 1 114.23 123.51 9.86 o 6 12 1 38.97 68.82 10.52 o 7 12 1 193.37 228.19 21.24 o -7 13 1 460.76 429.24 22.47 o -6 13 1 243.07 231.09 12.06 o -5 13 1 331.33 310.58 13.00 o -4 13 1 872.56 872.69 38.75 o -3 13 1 365.17 357.24 11.57 o -2 13 1 2747.23 2859.14 70.75 o -1 13 1 999.96 1033.85 27.50 o 0 13 1 268.62 288.27 10.94 o 1 13 1 1780.44 1791.09 46.97 o 2 13 1 4.47 3.27 3.16 o 3 13 1 983.82 975.93 29.08 o 4 13 1 132.21 131.03 10.36 o 5 13 1 184.10 192.24 13.82 o 6 13 1 255.49 272.36 23.31 o 7 13 1 6.82 11.43 7.38 o -7 14 1 67.11 102.28 17.85 o -6 14 1 624.19 633.74 25.62 o -5 14 1 626.94 654.01 21.59 o -4 14 1 299.70 265.36 12.07 o -3 14 1 2674.11 2794.04 78.28 o -2 14 1 2.34 7.90 4.33 o -1 14 1 1765.35 1813.17 47.13 o 0 14 1 3575.02 3608.71 88.97 o 1 14 1 1642.45 1689.87 47.16 o 2 14 1 2545.68 2579.37 68.80 o 3 14 1 111.66 92.86 7.46 o 4 14 1 1251.97 1271.95 45.23 o 5 14 1 663.71 606.65 28.42 o 6 14 1 43.87 37.62 9.13 o -7 15 1 6.89 9.57 10.01 o -6 15 1 4.03 5.70 5.32 o -5 15 1 2.51 3.45 3.77 o -4 15 1 42.95 52.42 6.10 o -3 15 1 65.85 66.94 8.90 o -2 15 1 1.93 7.22 3.05 o -1 15 1 218.78 228.31 10.73 o 0 15 1 195.15 215.68 10.65 o 1 15 1 260.88 277.61 12.82 o 2 15 1 12.03 13.28 5.92 o 3 15 1 33.65 42.45 5.49 o 4 15 1 17.36 13.34 7.12 o 5 15 1 37.20 55.60 12.75 o 6 15 1 3.01 4.74 6.13 o -6 16 1 608.87 611.34 41.14 o -5 16 1 594.98 595.94 36.73 o -4 16 1 87.65 95.57 9.82 o -3 16 1 2237.38 2309.79 79.86 o -2 16 1 558.15 558.26 27.77 o -1 16 1 2025.17 2102.57 73.34 o 0 16 1 1558.23 1627.60 57.93 o 1 16 1 19.43 47.18 5.96 o 2 16 1 2119.80 2146.87 62.83 o 3 16 1 205.61 177.35 10.49 o 4 16 1 852.38 901.64 41.89 o 5 16 1 682.10 618.21 65.78 o -6 17 1 83.93 88.23 18.07 o -5 17 1 98.95 90.97 14.02 o -4 17 1 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