#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:26:56 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181168 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/47/2224712.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_2224712_Fobs loop_ _publ_author_name 'Onyancha, Douglas' 'McCleland, Cedric' 'Gerber, Thomas' 'Hosten, Eric' 'Mayer, Peter' _publ_section_title ; 1-(4-Ferrocenylphenyl)-3-methylimidazolium iodide monohydrate ; _journal_coeditor_code NG2694 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m49 _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 117.299 _cell_angle_gamma 90.000 _cell_length_a 17.3871 _cell_length_b 7.3397 _cell_length_c 16.9445 _exptl_crystal_F_000 967.85 _reflns_d_resolution_high 0.8007 _cod_data_source_file ng2694Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I P 21/c R = 0.03' _shelx_refln_list_code 4 _shelx_f_calc_maximum 343.42 _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 113823.61 105143.48 1014.01 o 5 0 0 21849.02 23965.18 169.40 o 6 0 0 4198.50 5133.57 97.85 o 7 0 0 25.23 16.71 14.23 o 8 0 0 13851.35 13833.04 156.64 o 9 0 0 10875.62 11404.48 153.33 o 10 0 0 819.03 807.03 32.49 o 11 0 0 2973.87 2640.66 332.85 o 12 0 0 7707.03 7438.65 621.54 o 13 0 0 12225.98 13291.08 278.26 o 14 0 0 2126.93 2504.13 135.42 o 15 0 0 1631.85 1671.98 128.95 o 16 0 0 281.73 348.85 79.21 o 17 0 0 3253.90 3714.13 186.23 o 18 0 0 913.08 1128.87 123.19 o 19 0 0 1361.11 1500.97 142.49 o 3 1 0 22451.17 25896.58 524.16 o 4 1 0 5474.59 5932.59 484.20 o 5 1 0 10648.70 10228.73 971.23 o 6 1 0 3243.94 3162.21 61.93 o 7 1 0 11522.03 10541.63 179.82 o 8 1 0 16159.84 17366.49 922.27 o 9 1 0 4317.96 4245.97 178.25 o 10 1 0 2960.40 2871.79 148.50 o 11 1 0 3867.29 3592.58 214.55 o 12 1 0 8799.92 9311.81 170.76 o 13 1 0 4.25 18.77 26.44 o 14 1 0 140.93 139.25 51.65 o 15 1 0 738.59 814.21 69.35 o 16 1 0 4431.04 4816.25 137.56 o 17 1 0 64.82 95.18 52.12 o 18 1 0 9.77 14.44 61.63 o 19 1 0 59.69 94.03 58.33 o 0 2 0 39372.50 41713.36 675.18 o 1 2 0 14062.68 15157.41 136.30 o 2 2 0 2877.51 3232.40 47.08 o 3 2 0 4376.39 4916.58 50.31 o 4 2 0 17585.97 18686.51 332.75 o 5 2 0 10511.51 11236.57 412.43 o 6 2 0 520.39 483.65 23.26 o 7 2 0 5.54 12.64 10.23 o 8 2 0 3894.10 3596.64 165.99 o 9 2 0 7625.32 7093.71 118.08 o 10 2 0 899.98 892.72 47.81 o 11 2 0 577.80 584.76 34.03 o 12 2 0 3521.08 3586.22 144.90 o 13 2 0 2711.45 2760.52 90.09 o 14 2 0 1489.10 1345.40 80.65 o 15 2 0 1040.00 1080.83 76.00 o 16 2 0 359.50 373.37 62.40 o 17 2 0 1054.11 1264.90 87.26 o 18 2 0 557.29 647.73 70.66 o 1 3 0 1815.21 1915.10 25.77 o 2 3 0 6571.79 6672.61 121.25 o 3 3 0 5489.72 6192.23 123.52 o 4 3 0 7.32 18.25 9.14 o 5 3 0 1.84 18.57 9.96 o 6 3 0 3957.55 3887.35 183.78 o 7 3 0 1725.04 1660.96 95.85 o 8 3 0 485.31 478.07 23.98 o 9 3 0 271.87 276.06 29.92 o 10 3 0 2218.48 2330.28 117.58 o 11 3 0 232.18 244.06 28.61 o 12 3 0 934.68 920.55 67.84 o 13 3 0 315.63 282.40 33.81 o 14 3 0 617.28 548.25 54.09 o 15 3 0 56.84 10.40 34.02 o 16 3 0 449.65 415.96 66.31 o 17 3 0 209.11 191.33 56.53 o 18 3 0 11.91 54.10 55.67 o 0 4 0 6298.28 6091.68 90.73 o 1 4 0 2.96 25.91 7.93 o 2 4 0 42.84 61.87 10.25 o 3 4 0 879.35 913.75 17.73 o 4 4 0 1307.54 1205.98 24.70 o 5 4 0 112.13 150.57 12.37 o 6 4 0 866.33 943.62 30.25 o 7 4 0 1948.02 1887.83 90.67 o 8 4 0 416.81 378.04 28.15 o 9 4 0 350.83 387.29 31.76 o 10 4 0 669.82 703.27 52.50 o 11 4 0 858.58 825.31 49.67 o 12 4 0 819.95 757.81 39.10 o 13 4 0 43.77 55.96 28.82 o 14 4 0 158.46 125.13 37.84 o 15 4 0 248.01 215.53 42.56 o 16 4 0 57.73 114.34 55.41 o 17 4 0 54.03 55.96 58.07 o 1 5 0 340.71 269.27 13.95 o 2 5 0 1542.98 1642.13 24.88 o 3 5 0 1107.52 1034.23 44.58 o 4 5 0 185.04 185.99 14.47 o 5 5 0 1552.44 1452.77 31.18 o 6 5 0 138.91 165.10 17.33 o 7 5 0 718.77 694.25 28.48 o 8 5 0 1180.87 1166.01 47.91 o 9 5 0 965.74 946.40 41.83 o 10 5 0 25.14 39.62 28.42 o 11 5 0 126.13 109.79 33.92 o 12 5 0 637.05 730.55 47.09 o 13 5 0 89.63 62.17 35.35 o 14 5 0 10.04 -1.04 36.60 o 15 5 0 38.44 8.71 41.82 o 16 5 0 753.09 707.91 71.97 o 0 6 0 12354.81 12027.06 355.68 o 1 6 0 939.09 878.85 30.90 o 2 6 0 157.38 154.28 21.76 o 3 6 0 100.66 94.21 23.95 o 4 6 0 4369.73 4026.33 84.20 o 5 6 0 1127.65 1044.24 60.80 o 6 6 0 5.46 31.52 20.75 o 7 6 0 369.30 359.48 28.69 o 8 6 0 1743.57 1854.05 65.01 o 9 6 0 846.72 811.98 39.77 o 10 6 0 28.58 36.55 28.66 o 11 6 0 1045.46 934.84 48.63 o 12 6 0 1768.59 1661.15 73.58 o 13 6 0 872.11 818.17 62.10 o 14 6 0 102.50 78.67 46.02 o 1 7 0 345.68 324.75 46.48 o 2 7 0 1628.69 1779.48 73.73 o 3 7 0 1617.71 1556.10 83.65 o 4 7 0 380.01 366.66 48.93 o 5 7 0 1149.47 1219.03 82.18 o 6 7 0 267.83 315.32 55.20 o 7 7 0 1841.99 1872.06 94.82 o 8 7 0 1869.42 1868.28 97.71 o 9 7 0 1079.19 1075.82 83.55 o 10 7 0 8.64 14.52 47.32 o 11 7 0 837.04 913.50 82.88 o 12 7 0 1095.06 1114.94 72.90 o 0 8 0 4212.97 4461.32 192.34 o 1 8 0 423.02 426.06 68.79 o 2 8 0 66.16 47.21 45.89 o 3 8 0 401.91 410.32 58.08 o 4 8 0 1129.83 1354.25 93.41 o 5 8 0 1166.54 1208.25 75.92 o 6 8 0 659.56 578.15 59.89 o 7 8 0 345.77 373.53 61.89 o 8 8 0 602.31 624.17 67.44 o 9 8 0 593.65 626.44 67.81 o 1 9 0 121.44 118.80 66.40 o 2 9 0 1688.64 1902.90 106.05 o 3 9 0 498.05 519.41 101.56 o -19 1 1 390.14 386.29 70.41 o -18 1 1 61.86 54.54 56.32 o -17 1 1 173.74 210.98 57.43 o -16 1 1 979.01 951.93 78.31 o -15 1 1 1338.53 1424.23 66.91 o -14 1 1 77.55 64.73 25.23 o -13 1 1 1.43 15.38 25.33 o -12 1 1 5417.15 5247.12 241.85 o -11 1 1 455.52 422.15 29.94 o -10 1 1 2036.69 2178.80 62.54 o -9 1 1 16.56 22.19 9.42 o -8 1 1 9674.85 9937.42 135.52 o -7 1 1 795.08 773.35 33.82 o -6 1 1 2064.70 2062.19 38.81 o -5 1 1 1833.84 1950.03 29.63 o -4 1 1 10136.03 10734.10 230.07 o -3 1 1 72.53 73.10 8.73 o 2 1 1 8130.54 8464.02 228.18 o 3 1 1 8.96 13.56 7.76 o 4 1 1 4185.87 4160.55 55.31 o 5 1 1 5621.65 5501.45 134.58 o 6 1 1 68.97 91.74 16.85 o 7 1 1 1368.95 1449.14 48.43 o 8 1 1 2241.57 2290.35 75.59 o 9 1 1 6196.76 5512.82 235.72 o 10 1 1 179.16 173.29 26.03 o 11 1 1 178.24 149.89 26.05 o 12 1 1 589.84 523.40 35.74 o 13 1 1 2250.46 2303.86 91.21 o 14 1 1 204.47 214.89 55.53 o 15 1 1 0.45 -1.31 48.87 o 16 1 1 297.31 354.44 62.52 o 17 1 1 538.75 685.32 74.46 o 18 1 1 40.83 15.74 54.71 o -19 2 1 1192.02 1383.79 137.93 o -18 2 1 20.01 46.97 55.97 o -17 2 1 167.14 233.91 63.21 o -16 2 1 803.96 869.61 83.71 o -15 2 1 3469.49 3530.28 149.75 o -14 2 1 40.99 43.49 27.81 o -13 2 1 2195.59 2090.91 87.68 o -12 2 1 1493.84 1482.69 88.85 o -11 2 1 5220.06 4728.63 153.22 o -10 2 1 2.41 -2.23 25.51 o -9 2 1 532.44 370.92 29.14 o -8 2 1 0.54 22.39 19.14 o -7 2 1 14644.75 13649.69 601.65 o -6 2 1 2709.88 2819.53 268.32 o -5 2 1 4208.05 4337.25 55.96 o -4 2 1 4881.66 4833.29 52.70 o -3 2 1 9488.49 9632.07 166.03 o -2 2 1 13251.98 14307.13 251.63 o -1 2 1 45418.01 45969.39 515.35 o 0 2 1 21800.29 21677.92 198.83 o 1 2 1 1171.72 1008.77 14.16 o 2 2 1 8178.17 8367.72 145.05 o 3 2 1 3208.21 3281.66 113.20 o 4 2 1 16321.81 16646.71 327.09 o 5 2 1 2239.41 2134.70 71.14 o 6 2 1 4336.45 4503.88 86.82 o 7 2 1 28.07 35.53 17.68 o 8 2 1 11316.36 11687.36 176.89 o 9 2 1 241.29 255.92 26.24 o 10 2 1 2496.51 2228.95 72.75 o 11 2 1 12.18 22.18 28.67 o 12 2 1 8171.64 7375.12 423.93 o 13 2 1 1088.24 979.13 56.31 o 14 2 1 1573.55 1617.27 88.76 o 15 2 1 22.55 -7.90 48.26 o 16 2 1 1713.92 1824.86 96.37 o 17 2 1 1038.63 1132.64 82.41 o 18 2 1 125.44 140.37 56.78 o -18 3 1 647.40 687.70 74.30 o -17 3 1 377.59 342.92 74.36 o -16 3 1 2462.40 2625.11 89.16 o -15 3 1 1008.60 974.39 48.21 o -14 3 1 2819.08 2779.79 129.12 o -13 3 1 241.09 247.11 36.64 o -12 3 1 6212.53 6058.23 331.20 o -11 3 1 109.40 109.20 29.74 o -10 3 1 4567.57 3791.74 114.80 o -9 3 1 1847.43 1852.99 74.61 o -8 3 1 22107.17 19784.56 1183.59 o -7 3 1 1590.13 1557.86 122.38 o -6 3 1 5247.23 5157.28 139.55 o -5 3 1 881.12 899.14 43.28 o -4 3 1 30911.07 32082.24 854.62 o -3 3 1 3786.50 3743.32 77.03 o -2 3 1 4343.15 4293.82 118.23 o -1 3 1 625.62 684.64 22.56 o 0 3 1 12718.05 12023.45 153.08 o 1 3 1 5587.77 5015.90 118.03 o 2 3 1 2453.98 2259.23 39.05 o 3 3 1 1374.24 1407.31 19.89 o 4 3 1 17597.88 17501.05 337.19 o 5 3 1 27045.36 26059.41 693.36 o 6 3 1 16.63 48.99 19.48 o 7 3 1 1688.68 1755.23 88.97 o 8 3 1 1364.42 1453.42 67.32 o 9 3 1 20305.05 21925.90 205.36 o 10 3 1 3515.46 3568.92 88.29 o 11 3 1 212.31 155.41 33.11 o 12 3 1 583.38 526.65 54.00 o 13 3 1 4692.50 4170.58 111.73 o 14 3 1 625.34 533.21 44.17 o 15 3 1 594.03 561.73 66.05 o 16 3 1 418.83 434.39 66.51 o 17 3 1 1601.04 1642.30 97.12 o -17 4 1 1.83 -10.40 48.45 o -16 4 1 807.39 714.15 55.31 o -15 4 1 4147.41 3681.34 117.35 o -14 4 1 719.06 671.33 43.98 o -13 4 1 614.79 574.29 42.98 o -12 4 1 1670.35 1586.33 62.75 o -11 4 1 5074.95 4774.69 168.32 o -10 4 1 2484.80 2414.07 96.87 o -9 4 1 248.42 197.05 26.16 o -8 4 1 113.73 99.21 23.73 o -7 4 1 12330.58 12658.98 151.77 o -6 4 1 8504.51 8945.77 79.35 o -5 4 1 1535.56 1440.52 35.00 o -4 4 1 4160.84 4189.55 67.40 o -3 4 1 17246.99 17176.97 442.93 o -2 4 1 16729.04 16845.94 349.38 o -1 4 1 10393.61 10724.20 221.29 o 0 4 1 14661.71 14239.64 180.51 o 1 4 1 4500.30 4140.31 63.92 o 2 4 1 16459.15 16405.40 296.41 o 3 4 1 4908.14 4748.43 114.12 o 4 4 1 9800.28 9394.52 211.77 o 5 4 1 1214.03 1054.74 32.28 o 6 4 1 4331.48 4164.96 158.44 o 7 4 1 4959.78 5289.29 83.44 o 8 4 1 7594.28 7919.71 135.40 o 9 4 1 177.94 195.74 24.86 o 10 4 1 500.52 473.71 36.70 o 11 4 1 3209.86 3352.63 112.94 o 12 4 1 6369.98 6496.29 204.55 o 13 4 1 726.38 698.76 51.15 o 14 4 1 486.39 413.91 46.14 o 15 4 1 313.41 280.11 43.10 o 16 4 1 2045.73 2182.60 171.49 o -16 5 1 404.18 454.61 56.11 o -15 5 1 91.24 42.75 36.06 o -14 5 1 1309.20 1231.80 58.49 o -13 5 1 959.60 831.16 57.70 o -12 5 1 1483.30 1320.65 129.01 o -11 5 1 84.19 93.12 39.90 o -10 5 1 1127.83 1009.69 78.43 o -9 5 1 3292.40 3126.68 129.96 o -8 5 1 4226.85 4249.13 76.18 o -7 5 1 990.63 1042.85 30.07 o -6 5 1 119.69 96.29 15.71 o -5 5 1 3619.50 3691.02 50.38 o -4 5 1 7783.39 7733.49 189.64 o -3 5 1 3406.84 3237.61 102.93 o -2 5 1 117.27 112.30 12.70 o -1 5 1 1713.72 1693.79 29.07 o 0 5 1 4776.04 4944.68 68.62 o 1 5 1 6089.00 6003.53 113.17 o 2 5 1 758.21 756.01 18.98 o 3 5 1 15.99 16.69 6.52 o 4 5 1 5537.18 5031.23 208.92 o 5 5 1 5729.15 5569.04 150.81 o 6 5 1 2521.19 2439.60 59.57 o 7 5 1 148.66 124.64 26.94 o 8 5 1 1835.42 1918.42 68.51 o 9 5 1 2534.89 2503.75 116.98 o 10 5 1 4068.79 4205.10 78.06 o 11 5 1 110.67 101.60 29.14 o 12 5 1 60.10 90.21 30.87 o 13 5 1 675.17 719.87 43.51 o 14 5 1 949.36 931.66 102.07 o 15 5 1 704.24 541.29 67.84 o -15 6 1 479.19 396.55 69.10 o -14 6 1 1153.05 1070.07 69.69 o -13 6 1 18.78 -38.02 55.53 o -12 6 1 1017.62 907.07 70.73 o -11 6 1 278.19 315.91 47.20 o -10 6 1 2988.24 3196.48 84.30 o -9 6 1 421.22 394.65 38.64 o -8 6 1 1092.89 1078.42 83.61 o -7 6 1 923.93 885.04 46.18 o -6 6 1 3269.83 3085.22 148.72 o -5 6 1 1643.96 1811.32 83.28 o -4 6 1 314.20 294.49 43.05 o -3 6 1 1546.71 1380.76 73.01 o -2 6 1 3111.28 3015.29 60.10 o -1 6 1 2940.78 3051.77 73.87 o 0 6 1 2.93 -1.35 32.02 o 1 6 1 584.07 454.00 38.19 o 2 6 1 3274.10 3140.74 68.09 o 3 6 1 3205.22 3148.71 89.34 o 4 6 1 489.21 431.44 34.94 o 5 6 1 0.13 10.01 20.49 o 6 6 1 1599.48 1566.72 55.14 o 7 6 1 3275.75 3222.11 111.31 o 8 6 1 1151.56 1095.72 45.70 o 9 6 1 72.35 44.37 26.71 o 10 6 1 226.07 208.69 33.67 o 11 6 1 1191.48 1200.44 53.99 o 12 6 1 1419.24 1325.81 59.00 o 13 6 1 192.84 166.25 39.67 o 14 6 1 42.18 31.84 48.85 o -12 7 1 1.85 5.49 47.49 o -11 7 1 15.99 17.80 45.83 o -10 7 1 2.69 -29.53 48.00 o -9 7 1 1614.96 1750.34 169.63 o -8 7 1 90.43 81.74 45.26 o -7 7 1 121.28 120.96 44.83 o -6 7 1 595.53 633.68 59.11 o -5 7 1 3315.93 3278.03 109.48 o -4 7 1 32.82 14.49 42.17 o -3 7 1 119.13 71.25 46.74 o -2 7 1 2024.27 2052.38 92.74 o -1 7 1 1309.55 1324.93 64.79 o 0 7 1 1041.69 947.45 57.82 o 1 7 1 208.35 150.74 36.93 o 2 7 1 2173.85 2140.78 65.64 o 3 7 1 447.41 486.16 52.49 o 4 7 1 562.25 547.93 53.33 o 5 7 1 23.80 28.62 46.75 o 6 7 1 2082.75 2219.58 101.81 o 7 7 1 130.83 107.21 46.05 o 8 7 1 449.75 475.85 85.42 o 9 7 1 100.10 137.49 50.59 o 10 7 1 936.03 809.49 64.78 o 11 7 1 0.09 -8.43 48.98 o -9 8 1 9.11 -6.63 48.34 o -8 8 1 307.37 275.70 56.89 o -7 8 1 526.49 604.04 65.77 o -6 8 1 1066.20 1141.39 129.24 o -5 8 1 0.62 1.43 49.28 o -4 8 1 720.80 720.41 65.62 o -3 8 1 984.51 1021.91 71.25 o -2 8 1 870.65 760.18 63.89 o -1 8 1 62.05 7.58 45.77 o 0 8 1 1093.89 1107.02 67.19 o 1 8 1 466.76 496.28 69.82 o 2 8 1 42.51 6.58 55.98 o 3 8 1 942.53 1012.19 210.73 o 4 8 1 727.86 718.87 76.16 o 5 8 1 89.19 122.28 55.99 o 6 8 1 102.46 76.84 50.18 o 7 8 1 1300.16 1351.51 116.00 o 8 8 1 120.44 109.38 53.37 o -3 9 1 3.58 11.59 56.75 o -2 9 1 255.48 257.79 77.81 o -1 9 1 168.29 165.98 72.38 o 0 9 1 5.87 -22.86 68.46 o 1 9 1 235.70 276.79 72.77 o 2 9 1 279.72 344.26 68.29 o -20 0 2 1166.29 1542.79 149.80 o -19 0 2 1.19 -64.23 92.99 o -18 0 2 2238.22 2234.37 149.44 o -17 0 2 1057.49 1254.46 117.08 o -16 0 2 3257.42 3486.68 213.07 o -15 0 2 284.30 267.07 58.59 o -14 0 2 3981.57 4616.19 126.46 o -13 0 2 2926.04 3420.35 144.82 o -12 0 2 8253.10 9355.37 163.54 o -11 0 2 6122.66 6483.34 183.47 o -10 0 2 22067.27 23504.97 315.05 o -9 0 2 4809.48 4541.37 133.14 o -8 0 2 12153.60 11474.58 186.71 o -7 0 2 33792.75 33479.07 285.09 o -6 0 2 6346.58 6462.26 132.84 o -5 0 2 4589.70 4839.75 57.62 o -4 0 2 13511.08 14004.26 357.25 o 2 0 2 5205.82 5742.64 168.92 o 3 0 2 4583.07 4906.82 153.80 o 4 0 2 2919.50 3513.47 341.84 o 5 0 2 55539.43 58297.59 3889.27 o 6 0 2 5407.72 5867.49 144.16 o 7 0 2 232.95 219.66 51.77 o 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