#------------------------------------------------------------------------------ #$Date: 2010-10-08 09:13:40 +0300 (Fri, 08 Oct 2010) $ #$Revision: 1452 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2226195.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_2226195_Fobs loop_ _publ_author_name 'Fu, Xue-qun' _publ_section_title ; 4-Iodoanilinium nitrate ; _journal_coeditor_code JH2153 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1326 _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 110.110 _cell_angle_gamma 90.000 _cell_length_a 21.8470 _cell_length_b 5.6103 _cell_length_c 15.9280 _exptl_crystal_F_000 1072.00 _reflns_d_resolution_high 0.7702 _[local]_cod_data_source_file jh2153Isup2.hkl _[local]_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 396.07 _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 4 0 0 45956.67 40413.25 734.87 o 5 0 0 116.77 178.48 16.86 o 6 0 0 12165.12 13576.04 413.12 o 7 0 0 835.53 1095.49 115.43 o 8 0 0 103221.26 91467.62 1331.08 o 9 0 0 447.64 2467.30 75.87 o 10 0 0 4589.59 4720.70 96.83 o 11 0 0 1059.63 1506.33 253.29 o 12 0 0 10362.25 10475.17 214.18 o 13 0 0 2.82 472.71 104.59 o 14 0 0 30190.91 30687.51 642.75 o 15 0 0 1279.36 2032.61 239.79 o 16 0 0 8461.83 8774.82 259.61 o 17 0 0 3.68 128.13 50.43 o 18 0 0 8006.99 8057.11 231.05 o 19 0 0 1094.23 1052.43 61.60 o 20 0 0 3296.46 3651.76 138.96 o 21 0 0 66.41 87.76 24.93 o 22 0 0 4254.29 4361.83 165.03 o 23 0 0 457.78 482.06 112.27 o 24 0 0 678.09 839.13 91.12 o 25 0 0 62.64 13.71 45.77 o 26 0 0 537.99 469.92 71.99 o 1 1 0 115.87 101.78 7.20 o 2 1 0 51325.61 43497.82 638.58 o 3 1 0 108.83 111.29 6.56 o 4 1 0 3133.05 3698.85 74.82 o 5 1 0 184.34 212.75 6.70 o 6 1 0 47566.59 44797.46 528.00 o 7 1 0 379.62 330.14 12.84 o 8 1 0 4160.72 4473.44 72.92 o 9 1 0 191.11 226.90 26.63 o 10 1 0 7388.53 7260.87 96.60 o 11 1 0 135.00 182.86 28.16 o 12 1 0 3976.16 3953.03 72.33 o 13 1 0 431.42 467.29 46.75 o 14 1 0 11561.54 11908.42 191.27 o 15 1 0 26.02 37.75 33.29 o 16 1 0 6900.94 6915.83 129.10 o 17 1 0 165.94 201.55 27.48 o 18 1 0 775.72 840.08 33.53 o 19 1 0 3.22 15.32 21.66 o 20 1 0 2715.94 2611.28 74.54 o 21 1 0 193.29 198.46 22.68 o 22 1 0 135.78 134.31 20.63 o 23 1 0 17.40 40.46 21.83 o 24 1 0 1241.42 1117.57 71.01 o 25 1 0 108.81 146.88 31.71 o 26 1 0 37.85 13.58 54.45 o 0 2 0 391.66 455.59 18.80 o 1 2 0 465.71 355.82 10.88 o 2 2 0 1534.48 1602.25 24.61 o 3 2 0 225.86 173.79 13.29 o 4 2 0 2490.41 2599.82 34.08 o 5 2 0 780.31 683.19 14.68 o 6 2 0 318.76 367.74 21.56 o 7 2 0 227.70 201.49 14.10 o 8 2 0 3664.23 3620.38 91.81 o 9 2 0 127.57 101.71 9.80 o 10 2 0 49.48 79.27 9.05 o 11 2 0 77.92 89.43 14.69 o 12 2 0 523.79 454.36 19.76 o 13 2 0 253.71 235.81 17.90 o 14 2 0 16.19 50.82 18.19 o 15 2 0 108.55 144.91 18.33 o 16 2 0 576.54 639.82 33.85 o 17 2 0 14.15 38.04 13.49 o 18 2 0 241.68 265.61 22.86 o 19 2 0 22.77 35.40 16.74 o 20 2 0 563.05 555.71 30.60 o 21 2 0 12.65 11.52 14.03 o 22 2 0 10.81 -0.66 15.48 o 23 2 0 23.03 20.81 34.05 o 24 2 0 110.20 106.50 48.32 o 25 2 0 7.13 26.87 34.57 o 1 3 0 24.71 139.30 19.33 o 2 3 0 16395.84 16221.42 223.85 o 3 3 0 465.38 580.19 19.35 o 4 3 0 591.93 616.97 25.75 o 5 3 0 760.46 821.92 21.73 o 6 3 0 21173.33 20516.20 308.04 o 7 3 0 45.18 324.47 30.77 o 8 3 0 796.48 830.19 35.41 o 9 3 0 99.72 129.65 14.72 o 10 3 0 11244.00 10592.84 159.12 o 11 3 0 235.05 284.29 16.95 o 12 3 0 3069.80 2912.62 60.26 o 13 3 0 488.65 482.06 32.75 o 14 3 0 4524.73 4357.61 88.26 o 15 3 0 2.01 31.56 13.29 o 16 3 0 662.06 585.09 33.38 o 17 3 0 75.62 71.58 14.42 o 18 3 0 1989.07 1994.52 84.97 o 19 3 0 91.54 88.29 25.08 o 20 3 0 1153.02 1024.88 61.38 o 21 3 0 87.09 117.87 39.50 o 22 3 0 477.07 494.33 78.73 o 23 3 0 14.18 43.71 39.82 o 24 3 0 519.73 426.15 74.04 o 0 4 0 15859.57 15677.77 339.40 o 1 4 0 4.07 245.04 32.94 o 2 4 0 356.34 352.15 28.15 o 3 4 0 1.39 304.35 42.80 o 4 4 0 9146.58 8883.36 162.90 o 5 4 0 0.35 168.23 23.70 o 6 4 0 525.13 623.98 33.69 o 7 4 0 9.98 33.17 9.43 o 8 4 0 3982.94 3876.28 75.95 o 9 4 0 1.19 143.48 25.74 o 10 4 0 2076.67 2064.19 63.11 o 11 4 0 16.82 28.67 12.50 o 12 4 0 555.12 529.21 30.06 o 13 4 0 0.59 18.19 11.86 o 14 4 0 1676.01 1509.80 68.33 o 15 4 0 48.17 45.23 19.51 o 16 4 0 258.86 294.41 33.56 o 17 4 0 12.68 85.34 23.64 o 18 4 0 1365.95 1294.03 71.62 o 19 4 0 37.26 42.55 20.17 o 20 4 0 360.27 342.37 37.67 o 21 4 0 7.19 21.00 30.33 o 22 4 0 371.94 354.30 70.86 o 1 5 0 66.86 125.86 14.55 o 2 5 0 13.23 53.46 12.09 o 3 5 0 18.88 69.83 14.80 o 4 5 0 14.33 14.40 10.22 o 5 5 0 15.21 129.66 30.12 o 6 5 0 817.31 876.67 40.56 o 7 5 0 53.10 181.96 42.83 o 8 5 0 198.68 241.55 24.70 o 9 5 0 30.13 90.46 29.21 o 10 5 0 71.99 34.24 18.32 o 11 5 0 13.11 38.81 19.69 o 12 5 0 161.77 203.82 34.91 o 13 5 0 11.63 44.89 23.65 o 14 5 0 43.04 80.63 25.70 o 15 5 0 20.39 26.17 25.59 o 16 5 0 196.62 224.38 35.62 o 17 5 0 4.58 14.12 20.39 o 18 5 0 23.86 31.85 22.19 o 19 5 0 2.82 36.14 28.92 o 0 6 0 10.87 4.33 19.75 o 1 6 0 32.93 81.13 16.37 o 2 6 0 7.19 23.10 17.25 o 3 6 0 16.16 65.46 16.70 o 4 6 0 621.51 452.93 39.69 o 5 6 0 45.12 130.53 27.01 o 6 6 0 65.25 44.39 20.56 o 7 6 0 13.49 41.00 19.51 o 8 6 0 3.89 -3.28 17.22 o 9 6 0 25.29 39.88 21.22 o 10 6 0 9.17 43.08 29.21 o 11 6 0 4.43 31.61 21.88 o 12 6 0 171.05 197.96 34.51 o 13 6 0 15.05 49.27 24.68 o 14 6 0 0.41 3.23 17.18 o 15 6 0 10.57 7.55 19.64 o 1 7 0 1.12 50.31 80.95 o 2 7 0 65.54 52.44 32.32 o 3 7 0 9.72 2.96 19.20 o 4 7 0 36.34 64.03 36.45 o 5 7 0 1.52 -29.87 42.40 o 6 7 0 14.07 -5.50 39.99 o 7 7 0 3.74 12.53 38.55 o -26 1 1 0.90 14.06 20.39 o -25 1 1 692.76 655.42 56.80 o -24 1 1 0.11 40.36 40.89 o -23 1 1 1734.25 1783.85 90.41 o -22 1 1 59.81 85.40 26.43 o -21 1 1 937.03 874.37 41.30 o -20 1 1 20.59 180.05 28.21 o -19 1 1 6965.49 7147.44 148.33 o -18 1 1 25.32 24.43 10.43 o -17 1 1 168.10 190.00 16.56 o -16 1 1 162.52 461.51 81.42 o -15 1 1 12823.05 12866.01 208.56 o -14 1 1 1055.36 1078.31 31.38 o -13 1 1 56.80 103.17 10.64 o -12 1 1 598.76 651.80 36.03 o -11 1 1 33471.99 34078.14 414.10 o -10 1 1 3515.84 4121.72 61.89 o -9 1 1 834.61 1015.14 36.69 o -8 1 1 5719.25 5828.71 66.63 o -7 1 1 29278.89 29837.04 315.55 o -6 1 1 1770.74 2234.31 53.52 o -5 1 1 2704.18 2992.16 52.44 o -4 1 1 9341.92 9326.26 95.91 o -3 1 1 43896.36 45602.77 410.18 o -2 1 1 19101.89 20457.93 199.49 o -1 1 1 2873.47 3108.08 43.81 o 0 1 1 30307.14 30058.04 191.75 o 1 1 1 25181.57 26073.61 156.87 o 2 1 1 4757.34 4838.75 29.25 o 3 1 1 12570.91 13202.23 71.23 o 4 1 1 28347.90 28597.53 192.69 o 5 1 1 26777.63 26961.01 230.98 o 6 1 1 847.71 1007.62 16.09 o 7 1 1 6076.52 5903.28 136.56 o 8 1 1 13083.86 14063.44 218.22 o 9 1 1 15334.96 15945.27 257.12 o 10 1 1 2548.93 2790.05 66.95 o 11 1 1 9728.40 9788.80 238.16 o 12 1 1 8380.40 8654.37 137.82 o 13 1 1 4489.40 4787.22 90.62 o 14 1 1 1049.66 1110.90 37.33 o 15 1 1 4576.67 4640.87 96.32 o 16 1 1 1822.51 1994.29 54.26 o 17 1 1 1712.26 1762.92 52.29 o 18 1 1 355.42 313.46 22.85 o 19 1 1 2899.07 2923.26 78.53 o 20 1 1 1141.85 1070.60 45.44 o 21 1 1 185.28 194.94 22.41 o 22 1 1 731.33 686.17 37.54 o 23 1 1 972.81 1026.26 75.25 o 24 1 1 334.73 370.61 43.55 o 25 1 1 18.60 49.34 40.19 o -26 2 1 2.58 65.53 51.07 o -25 2 1 763.76 893.30 146.47 o -24 2 1 3.74 32.45 25.66 o -23 2 1 809.90 710.28 53.21 o -22 2 1 224.96 190.26 30.74 o -21 2 1 3684.85 3470.04 93.85 o -20 2 1 1127.34 1043.82 42.12 o -19 2 1 1025.93 974.35 39.49 o -18 2 1 119.62 223.33 31.64 o -17 2 1 5821.25 5694.42 115.59 o -16 2 1 1270.43 1111.83 35.31 o -15 2 1 1010.05 1038.45 35.57 o -14 2 1 213.96 533.53 92.36 o -13 2 1 20734.25 20493.40 336.03 o -12 2 1 1582.42 1721.99 43.61 o -11 2 1 248.38 293.97 16.43 o -10 2 1 4.07 149.78 14.61 o -9 2 1 31565.71 29002.24 1633.60 o -8 2 1 61.86 151.36 14.16 o -7 2 1 44.33 126.47 23.85 o -6 2 1 12194.57 12310.19 229.58 o -5 2 1 48303.55 45125.37 1295.85 o -4 2 1 213.63 649.22 20.81 o -3 2 1 1484.63 1648.74 38.66 o -2 2 1 25583.93 25217.51 248.29 o -1 2 1 47441.08 48685.79 513.47 o 0 2 1 3471.69 3807.20 50.33 o 1 2 1 16836.05 17328.57 189.91 o 2 2 1 28220.17 28581.60 265.49 o 3 2 1 28814.58 28514.90 264.52 o 4 2 1 15439.10 15723.25 153.63 o 5 2 1 16150.17 17175.57 171.42 o 6 2 1 3890.75 4028.61 52.22 o 7 2 1 13579.39 13660.94 152.99 o 8 2 1 954.09 1217.73 29.11 o 9 2 1 15502.21 15048.60 234.91 o 10 2 1 7567.41 7581.06 108.44 o 11 2 1 7392.17 7268.32 110.20 o 12 2 1 96.59 220.15 14.01 o 13 2 1 8784.67 8216.13 154.86 o 14 2 1 3344.58 3233.19 76.55 o 15 2 1 968.15 877.42 35.69 o 16 2 1 4514.47 4356.24 130.14 o 17 2 1 3407.94 3185.33 182.57 o 18 2 1 3833.85 3653.00 105.11 o 19 2 1 328.69 310.83 54.95 o 20 2 1 669.14 611.78 33.24 o 21 2 1 1922.63 1787.61 72.25 o 22 2 1 807.76 847.04 58.14 o 23 2 1 0.23 180.20 79.02 o 24 2 1 421.33 371.08 78.06 o 25 2 1 656.08 709.90 100.68 o -24 3 1 2.89 3.78 32.28 o -23 3 1 12.32 148.07 112.75 o -22 3 1 133.61 166.16 53.03 o -21 3 1 878.60 771.49 62.60 o -20 3 1 257.01 207.61 24.60 o -19 3 1 355.82 372.09 28.94 o -18 3 1 50.65 72.29 13.48 o -17 3 1 433.49 425.86 23.22 o -16 3 1 31.65 97.24 33.26 o -15 3 1 2190.90 2021.12 104.12 o -14 3 1 1219.87 1109.37 37.26 o -13 3 1 336.05 309.65 20.17 o -12 3 1 770.76 761.79 28.96 o -11 3 1 1636.43 1583.32 43.77 o -10 3 1 214.69 228.32 22.06 o -9 3 1 160.39 256.28 32.46 o -8 3 1 1464.06 1491.60 60.60 o -7 3 1 8172.19 8203.79 130.48 o -6 3 1 3757.52 3816.41 68.71 o -5 3 1 132.25 164.22 11.05 o -4 3 1 129.74 175.13 22.08 o -3 3 1 1998.55 1957.17 37.22 o -2 3 1 1024.51 1132.55 26.18 o -1 3 1 1181.51 1306.40 28.18 o 0 3 1 4528.22 4640.02 74.96 o 1 3 1 2042.33 1978.13 38.21 o 2 3 1 684.06 725.41 18.78 o 3 3 1 1031.84 1055.82 23.51 o 4 3 1 551.57 494.59 20.18 o 5 3 1 2188.33 2259.85 43.38 o 6 3 1 20.37 167.66 25.73 o 7 3 1 5026.47 5076.43 119.03 o 8 3 1 2428.27 2416.51 49.82 o 9 3 1 146.79 204.14 14.20 o 10 3 1 30.98 59.97 11.53 o 11 3 1 2033.91 1850.92 40.92 o 12 3 1 87.70 102.97 10.05 o 13 3 1 79.49 87.90 14.72 o 14 3 1 430.13 364.70 24.77 o 15 3 1 1798.64 1592.17 78.42 o 16 3 1 648.04 590.00 47.72 o 17 3 1 14.89 55.41 35.41 o 18 3 1 46.00 61.35 22.55 o 19 3 1 731.74 733.36 52.34 o 20 3 1 0.47 -19.57 20.74 o 21 3 1 181.92 215.22 31.65 o 22 3 1 247.19 220.63 49.51 o 23 3 1 162.87 238.96 63.64 o -22 4 1 21.03 22.12 34.67 o -21 4 1 226.71 233.76 82.39 o -20 4 1 6.69 21.12 23.34 o -19 4 1 24.15 21.69 16.98 o -18 4 1 313.73 311.34 33.52 o -17 4 1 508.79 434.48 39.02 o -16 4 1 71.75 112.01 22.38 o -15 4 1 102.80 157.42 20.11 o -14 4 1 89.21 152.54 24.18 o -13 4 1 232.53 324.39 26.75 o -12 4 1 47.85 63.67 27.18 o -11 4 1 21.41 33.32 10.86 o -10 4 1 737.57 778.43 52.16 o -9 4 1 558.90 497.51 25.91 o -8 4 1 197.67 253.63 18.09 o -7 4 1 195.45 175.76 15.38 o -6 4 1 434.63 405.89 30.97 o -5 4 1 473.76 417.48 20.43 o -4 4 1 53.93 112.27 12.61 o -3 4 1 0.22 53.86 23.42 o -2 4 1 403.66 444.04 18.92 o -1 4 1 807.14 778.50 25.90 o 0 4 1 245.98 377.17 18.39 o 1 4 1 75.45 73.37 11.65 o 2 4 1 538.54 495.35 21.11 o 3 4 1 848.91 772.48 25.50 o 4 4 1 508.63 604.62 21.87 o 5 4 1 56.08 88.51 13.65 o 6 4 1 250.95 226.41 19.23 o 7 4 1 1039.35 925.63 35.01 o 8 4 1 4.13 15.32 11.08 o 9 4 1 2.28 24.24 10.69 o 10 4 1 564.99 477.05 27.31 o 11 4 1 516.62 498.91 38.81 o 12 4 1 418.14 438.19 40.48 o 13 4 1 32.51 57.61 22.03 o 14 4 1 46.72 38.69 20.40 o 15 4 1 685.02 674.39 48.94 o 16 4 1 23.68 23.01 19.56 o 17 4 1 7.70 0.43 15.50 o 18 4 1 109.59 101.57 27.70 o 19 4 1 251.88 324.38 44.40 o 20 4 1 23.98 -0.84 15.54 o 21 4 1 27.64 49.82 53.08 o -19 5 1 319.49 257.09 48.40 o -18 5 1 1.78 0.31 14.26 o -17 5 1 49.63 40.10 21.91 o -16 5 1 60.99 80.61 24.87 o -15 5 1 862.68 744.24 52.09 o -14 5 1 32.26 26.52 19.65 o -13 5 1 61.63 81.07 29.77 o -12 5 1 78.18 114.75 23.26 o -11 5 1 968.74 908.35 58.42 o -10 5 1 96.92 106.16 19.73 o -9 5 1 0.23 4.12 11.50 o -8 5 1 271.74 291.43 30.32 o -7 5 1 643.54 574.67 39.18 o -6 5 1 269.29 230.89 25.20 o -5 5 1 169.73 239.73 34.30 o -4 5 1 716.28 727.54 30.66 o -3 5 1 1171.05 1132.50 38.80 o -2 5 1 30.39 129.97 25.26 o -1 5 1 4.55 18.82 10.84 o 0 5 1 195.58 213.81 17.01 o 1 5 1 601.32 576.03 28.83 o 2 5 1 10.04 25.92 18.19 o 3 5 1 187.95 200.75 21.17 o 4 5 1 1455.58 1346.24 50.45 o 5 5 1 1300.66 1346.84 64.14 o 6 5 1 314.00 438.34 36.73 o 7 5 1 109.32 95.25 29.35 o 8 5 1 400.56 354.03 36.61 o 9 5 1 553.75 561.85 46.61 o 10 5 1 141.46 208.21 31.15 o 11 5 1 136.63 129.69 27.46 o 12 5 1 188.96 229.62 32.58 o 13 5 1 591.19 612.62 50.81 o 14 5 1 101.16 106.23 28.07 o 15 5 1 270.80 189.24 32.94 o 16 5 1 54.72 100.91 34.49 o 17 5 1 129.55 113.09 34.79 o 18 5 1 48.11 59.58 26.83 o -15 6 1 19.76 5.10 18.39 o -14 6 1 3.69 45.19 41.84 o -13 6 1 66.73 71.89 26.39 o -12 6 1 11.13 32.65 22.17 o -11 6 1 28.89 35.18 21.22 o -10 6 1 7.28 -4.87 17.83 o -9 6 1 161.86 224.43 30.96 o -8 6 1 14.32 -13.32 16.34 o -7 6 1 21.25 6.51 18.08 o -6 6 1 22.22 87.27 39.24 o -5 6 1 190.26 243.50 25.67 o -4 6 1 33.35 1.03 11.68 o -3 6 1 0.60 3.20 9.51 o -2 6 1 255.33 198.08 21.75 o -1 6 1 201.44 198.16 22.63 o 0 6 1 79.33 126.66 21.82 o 1 6 1 82.29 115.79 35.00 o 2 6 1 7.27 25.44 20.42 o 3 6 1 183.84 197.02 26.60 o 4 6 1 87.68 112.29 26.37 o 5 6 1 157.65 184.30 29.69 o 6 6 1 56.15 70.91 23.17 o 7 6 1 42.56 60.07 21.25 o 8 6 1 2.82 2.93 16.69 o 9 6 1 154.52 236.56 35.47 o 10 6 1 4.38 77.04 44.08 o 11 6 1 38.39 40.24 23.25 o 12 6 1 36.83 9.66 19.18 o 13 6 1 71.18 121.78 32.13 o 14 6 1 7.04 12.88 20.69 o -7 7 1 2.47 20.81 26.60 o -6 7 1 0.18 21.62 27.84 o -5 7 1 4.14 6.22 24.01 o -4 7 1 2.67 46.71 44.33 o -3 7 1 0.27 30.84 39.51 o -1 7 1 0.60 -14.74 25.18 o 0 7 1 2.34 60.49 29.21 o 1 7 1 0.47 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