#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:15:26 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181154 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/33/2223337.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_2223337_Fobs loop_ _publ_author_name 'Hou, Yanhui' _publ_section_title ; 3,3'-Diethyl-1,1'-[anthracene-9,10-diylbis(oxyethylene)]diimidazolium diiodide ; _journal_coeditor_code CI2907 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2593 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 112.725 _cell_angle_gamma 90.000 _cell_length_a 11.4733 _cell_length_b 10.6692 _cell_length_c 13.1553 _exptl_crystal_F_000 700.00 _reflns_d_resolution_high 0.8410 _cod_data_source_file ci2907Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 238.19 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 0 526.66 579.03 15.35 o 4 0 0 1340.37 1157.69 35.03 o 6 0 0 5594.68 5474.91 117.62 o 8 0 0 1510.66 1415.14 76.85 o 10 0 0 156.19 165.45 32.24 o 12 0 0 394.50 440.14 70.62 o 1 1 0 3928.47 4332.75 102.25 o 2 1 0 23356.35 25295.10 337.91 o 3 1 0 1.83 6.41 6.33 o 4 1 0 947.93 825.25 18.12 o 5 1 0 7370.67 7103.20 95.89 o 6 1 0 33.47 30.84 6.30 o 7 1 0 3668.19 3572.74 64.04 o 8 1 0 173.51 179.30 19.26 o 9 1 0 445.59 498.93 29.51 o 10 1 0 356.55 363.49 33.46 o 11 1 0 44.41 78.46 23.55 o 12 1 0 4.81 -7.98 30.85 o 1 2 0 2994.54 3005.21 45.24 o 2 2 0 16079.59 18401.93 225.82 o 3 2 0 13813.89 14687.00 183.37 o 4 2 0 1114.22 1164.18 22.17 o 5 2 0 3290.40 3158.26 48.77 o 6 2 0 4599.05 4633.53 75.32 o 7 2 0 454.50 430.39 17.75 o 8 2 0 252.60 282.98 21.76 o 9 2 0 100.37 129.83 22.59 o 10 2 0 167.33 98.72 22.64 o 11 2 0 336.12 404.26 37.59 o 12 2 0 29.24 18.90 27.58 o 1 3 0 288.85 295.01 10.73 o 2 3 0 17949.96 19665.63 267.57 o 3 3 0 1388.18 1329.98 23.72 o 4 3 0 9364.98 9664.09 126.33 o 5 3 0 230.09 268.13 11.86 o 6 3 0 685.17 699.18 21.14 o 7 3 0 240.14 235.63 15.10 o 8 3 0 2727.02 2642.62 81.40 o 9 3 0 77.18 85.48 20.64 o 10 3 0 923.47 1032.10 66.42 o 11 3 0 22.80 47.10 28.53 o 12 3 0 18.48 12.99 28.09 o 0 4 0 718.23 689.92 42.89 o 1 4 0 404.98 418.96 14.06 o 2 4 0 6.09 16.45 5.36 o 3 4 0 13047.43 13706.03 174.10 o 4 4 0 27.84 33.43 5.59 o 5 4 0 2705.64 2653.02 44.19 o 6 4 0 393.35 409.19 18.36 o 7 4 0 11.08 18.11 8.74 o 8 4 0 198.86 195.47 33.21 o 9 4 0 721.42 770.54 55.80 o 10 4 0 4.37 13.19 24.63 o 11 4 0 85.33 110.10 32.61 o 1 5 0 2059.01 1875.05 36.41 o 2 5 0 5012.83 4839.38 77.06 o 3 5 0 1660.16 1675.04 35.00 o 4 5 0 4825.22 4911.24 80.23 o 5 5 0 1784.94 1687.80 65.00 o 6 5 0 7.90 5.33 9.45 o 7 5 0 358.76 367.92 23.41 o 8 5 0 1458.99 1381.25 68.80 o 9 5 0 39.68 55.11 25.42 o 10 5 0 263.68 346.65 50.97 o 11 5 0 15.34 29.68 28.01 o 0 6 0 6113.76 5971.38 123.36 o 1 6 0 887.34 925.17 33.12 o 2 6 0 3609.68 3462.35 61.09 o 3 6 0 2023.59 2001.09 41.49 o 4 6 0 650.82 668.22 27.72 o 5 6 0 133.26 170.66 18.97 o 6 6 0 2434.74 2229.29 65.87 o 7 6 0 4.57 15.84 10.77 o 8 6 0 700.00 713.81 54.43 o 9 6 0 19.45 52.50 26.91 o 10 6 0 81.26 99.52 30.83 o 11 6 0 21.43 16.14 33.49 o 1 7 0 4465.81 4198.07 72.28 o 2 7 0 13.16 24.02 14.00 o 3 7 0 180.78 186.05 20.93 o 4 7 0 0.03 -11.68 10.67 o 5 7 0 1225.96 1222.46 40.20 o 6 7 0 44.13 45.44 16.26 o 7 7 0 825.44 927.50 44.07 o 8 7 0 0.92 4.06 21.82 o 9 7 0 130.72 188.56 36.66 o 10 7 0 11.10 36.39 27.52 o 0 8 0 6919.53 6994.42 182.32 o 1 8 0 79.60 85.40 14.30 o 2 8 0 822.96 806.96 40.60 o 3 8 0 637.14 585.75 28.87 o 4 8 0 127.34 132.27 17.29 o 5 8 0 27.49 14.47 12.58 o 6 8 0 1241.78 1177.25 62.50 o 7 8 0 0.01 12.89 16.16 o 8 8 0 123.18 106.76 28.38 o 9 8 0 38.29 48.30 25.95 o 1 9 0 206.25 153.37 61.05 o 2 9 0 1060.03 1068.87 53.74 o 3 9 0 85.34 63.47 20.27 o 4 9 0 993.88 1008.56 48.11 o 5 9 0 476.79 486.03 30.41 o 6 9 0 8.16 13.78 13.81 o 7 9 0 183.84 167.48 30.92 o 8 9 0 90.50 60.25 29.59 o 0 10 0 128.81 120.17 43.45 o 1 10 0 64.68 49.58 30.23 o 2 10 0 60.97 57.18 17.80 o 3 10 0 753.25 781.63 44.75 o 4 10 0 19.62 17.74 17.13 o 5 10 0 320.79 297.93 32.99 o 6 10 0 7.92 -13.57 15.35 o 7 10 0 20.26 49.45 30.12 o 1 11 0 19.24 -5.48 15.68 o 2 11 0 668.05 654.79 43.21 o 3 11 0 53.04 47.27 17.95 o 4 11 0 238.39 242.21 31.50 o 5 11 0 10.64 45.56 19.29 o 6 11 0 19.02 55.46 21.21 o 0 12 0 73.12 118.10 46.03 o 1 12 0 54.72 71.93 26.75 o 2 12 0 29.83 53.87 24.26 o 3 12 0 135.68 183.99 28.72 o 4 12 0 11.37 45.88 18.00 o -11 0 1 258.24 260.24 38.47 o -9 0 1 1954.87 1680.92 124.89 o -7 0 1 338.09 407.24 31.12 o -5 0 1 10376.88 10595.32 235.53 o -3 0 1 53892.48 59230.89 1766.14 o -1 0 1 6164.84 6745.03 208.34 o 1 0 1 11466.74 13264.62 230.25 o 3 0 1 22918.07 24551.04 426.50 o 5 0 1 2646.68 2608.08 60.45 o 7 0 1 2426.33 2358.57 62.58 o 9 0 1 761.21 732.65 72.70 o 11 0 1 27.47 -12.95 32.70 o -12 1 1 85.48 106.22 31.73 o -11 1 1 7.09 -17.38 18.44 o -10 1 1 941.24 956.43 42.46 o -9 1 1 115.94 147.92 19.29 o -8 1 1 668.26 667.73 29.48 o -7 1 1 2093.41 1896.38 67.45 o -6 1 1 1552.85 1515.34 28.12 o -5 1 1 1207.61 1093.19 23.12 o -4 1 1 16073.16 17223.55 262.82 o -3 1 1 4010.18 4199.31 80.61 o -2 1 1 3221.50 3775.64 61.02 o -1 1 1 60.24 83.49 5.21 o 0 1 1 1602.22 1731.09 47.93 o 1 1 1 4539.65 4934.68 70.01 o 3 1 1 217.36 235.87 9.97 o 4 1 1 8219.14 8495.23 111.88 o 5 1 1 1813.84 1862.94 33.51 o 6 1 1 174.86 170.73 11.22 o 7 1 1 627.07 635.01 20.44 o 8 1 1 1642.55 1695.99 47.76 o 9 1 1 48.05 66.72 21.92 o 10 1 1 1275.60 1287.74 54.35 o 11 1 1 31.99 22.94 24.46 o 12 1 1 14.14 40.41 29.01 o -12 2 1 40.14 51.93 33.38 o -11 2 1 308.09 341.50 34.88 o -10 2 1 40.12 29.68 18.83 o -9 2 1 596.17 619.74 31.41 o -8 2 1 1385.70 1240.16 47.44 o -7 2 1 66.92 87.89 11.51 o -6 2 1 2955.51 2717.27 66.97 o -5 2 1 3277.17 3374.17 55.87 o -4 2 1 163.14 181.73 11.09 o -3 2 1 4056.92 4204.28 70.76 o -1 2 1 1136.74 1265.20 24.49 o 0 2 1 13044.09 15333.89 207.49 o 1 2 1 48800.92 56689.22 748.64 o 2 2 1 21182.75 23305.81 313.15 o 4 2 1 10730.95 11305.87 146.03 o 5 2 1 257.56 268.33 12.14 o 6 2 1 1379.32 1354.79 31.53 o 7 2 1 341.21 336.86 17.38 o 8 2 1 1103.89 954.42 120.40 o 9 2 1 90.45 111.96 22.25 o 10 2 1 81.27 98.70 23.18 o 11 2 1 0.54 -0.58 19.19 o 12 2 1 137.45 205.45 55.09 o -12 3 1 49.70 55.82 83.98 o -11 3 1 45.10 2.02 25.42 o -10 3 1 18.83 32.59 22.93 o -9 3 1 1447.97 1479.01 54.16 o -8 3 1 0.17 -2.50 18.20 o -7 3 1 5777.47 5456.95 204.16 o -6 3 1 36.90 43.89 6.64 o -5 3 1 2326.05 2260.69 42.10 o -4 3 1 1670.62 1736.61 35.73 o -3 3 1 1108.87 1165.96 30.10 o -2 3 1 1704.96 1780.66 51.12 o 0 3 1 44.72 55.18 6.06 o 1 3 1 23.94 27.01 5.63 o 2 3 1 72.69 63.75 6.61 o 3 3 1 1070.04 1135.24 21.21 o 4 3 1 16.41 12.44 4.84 o 5 3 1 7206.99 6990.09 96.83 o 6 3 1 9.39 19.75 7.67 o 7 3 1 1987.38 1911.51 42.61 o 8 3 1 290.69 341.85 29.12 o 9 3 1 159.45 106.16 21.66 o 10 3 1 88.11 81.36 50.50 o 11 3 1 79.58 94.71 36.10 o -12 4 1 179.32 286.81 48.74 o -11 4 1 27.70 52.38 29.28 o -10 4 1 132.89 171.89 34.62 o -9 4 1 44.37 81.28 28.32 o -8 4 1 439.17 523.62 47.16 o -7 4 1 135.78 160.14 15.65 o -6 4 1 3507.43 3341.63 53.93 o -5 4 1 205.74 204.50 11.00 o -4 4 1 272.12 262.86 16.03 o -3 4 1 861.06 878.48 24.40 o -2 4 1 16245.71 17027.17 235.43 o -1 4 1 393.90 362.45 35.19 o 0 4 1 25080.38 27538.38 337.94 o 1 4 1 11.93 19.91 5.41 o 2 4 1 1717.31 1742.45 33.31 o 3 4 1 52.99 56.62 6.44 o 4 4 1 1108.22 1053.63 23.88 o 5 4 1 169.35 179.37 14.21 o 6 4 1 5542.46 5453.60 100.23 o 7 4 1 65.32 49.19 16.80 o 8 4 1 174.16 218.54 34.53 o 9 4 1 76.58 87.86 28.01 o 10 4 1 37.55 56.30 27.71 o 11 4 1 0.54 14.88 26.16 o -11 5 1 36.08 89.78 31.17 o -10 5 1 123.30 181.27 42.67 o -9 5 1 466.89 495.81 70.27 o -8 5 1 136.34 118.15 28.38 o -7 5 1 3584.68 3625.41 108.33 o -6 5 1 303.39 296.68 24.27 o -5 5 1 363.55 349.01 25.30 o -4 5 1 3562.29 3474.90 61.43 o -3 5 1 411.95 386.24 16.15 o -2 5 1 2813.31 2877.16 50.99 o 0 5 1 9.16 4.41 4.57 o 1 5 1 2260.56 2129.46 40.31 o 2 5 1 6126.36 6115.45 94.42 o 3 5 1 2752.16 2768.34 50.15 o 4 5 1 1131.22 1039.70 61.82 o 5 5 1 2344.28 2050.91 143.03 o 6 5 1 59.10 24.35 10.04 o 7 5 1 497.18 507.24 27.54 o 8 5 1 172.95 132.78 30.43 o 9 5 1 0.38 -12.49 21.77 o 10 5 1 195.17 222.51 40.59 o 11 5 1 111.48 80.69 32.66 o -11 6 1 224.95 352.92 48.12 o -10 6 1 10.16 9.32 46.13 o -9 6 1 362.63 400.18 46.31 o -8 6 1 11.06 6.76 20.81 o -7 6 1 182.61 214.80 24.23 o -6 6 1 421.40 505.71 35.38 o -5 6 1 3502.48 3367.63 71.97 o -4 6 1 8.88 9.07 7.39 o -3 6 1 2396.74 2243.43 44.88 o -2 6 1 1037.14 1044.76 28.51 o -1 6 1 693.92 699.62 19.17 o 0 6 1 2131.09 2036.41 35.23 o 1 6 1 8573.42 9090.08 135.81 o 2 6 1 860.28 894.24 25.73 o 3 6 1 2905.96 2769.49 61.70 o 4 6 1 627.51 711.14 30.32 o 5 6 1 349.75 309.11 21.73 o 6 6 1 277.92 270.36 26.90 o 7 6 1 361.46 380.42 25.59 o 8 6 1 135.66 132.59 30.84 o 9 6 1 241.38 245.49 40.07 o 10 6 1 28.92 57.00 29.46 o -10 7 1 182.60 146.51 36.31 o -9 7 1 0.38 1.67 24.51 o -8 7 1 191.64 220.74 50.06 o -7 7 1 51.50 65.18 17.29 o -6 7 1 36.16 34.56 19.56 o -5 7 1 213.82 187.02 18.34 o -4 7 1 5067.30 4807.84 94.80 o -3 7 1 88.23 120.52 12.73 o -2 7 1 1515.27 1453.57 34.74 o -1 7 1 117.80 111.89 13.79 o 0 7 1 457.70 444.49 22.78 o 1 7 1 10.58 7.22 7.64 o 2 7 1 3429.42 3071.67 66.92 o 3 7 1 21.60 1.59 9.81 o 4 7 1 2601.64 2476.11 88.06 o 5 7 1 1.37 0.21 10.08 o 6 7 1 8.05 10.60 10.67 o 7 7 1 10.73 39.43 11.65 o 8 7 1 649.51 693.20 56.84 o 9 7 1 20.08 29.96 25.23 o 10 7 1 224.44 262.75 42.65 o -10 8 1 13.65 46.56 28.17 o -9 8 1 290.27 308.86 58.55 o -8 8 1 51.92 41.08 31.82 o -7 8 1 66.11 74.97 18.15 o -6 8 1 586.05 560.57 36.56 o -5 8 1 1288.37 1168.21 40.26 o -4 8 1 29.00 42.77 12.47 o -3 8 1 2720.79 2705.47 75.43 o -2 8 1 258.01 268.43 21.34 o -1 8 1 8.97 9.56 10.90 o 0 8 1 316.33 336.23 31.29 o 1 8 1 2050.84 1951.30 61.04 o 2 8 1 70.14 60.33 13.92 o 3 8 1 1560.51 1437.49 44.21 o 4 8 1 80.28 87.40 16.49 o 5 8 1 172.96 182.30 24.21 o 6 8 1 164.96 195.04 24.22 o 7 8 1 180.62 237.88 28.32 o 8 8 1 62.72 101.74 34.56 o 9 8 1 128.07 246.41 65.46 o -9 9 1 70.22 86.86 28.01 o -8 9 1 18.20 35.57 22.17 o -7 9 1 210.19 240.67 28.77 o -6 9 1 78.78 116.21 22.11 o -5 9 1 102.01 121.51 22.34 o -4 9 1 317.50 357.14 31.67 o -3 9 1 257.59 227.46 26.66 o -2 9 1 522.62 527.42 53.97 o -1 9 1 1345.87 1305.14 42.52 o 0 9 1 0.99 0.65 11.20 o 1 9 1 705.51 581.24 36.81 o 2 9 1 945.83 913.63 45.81 o 3 9 1 233.28 230.81 33.82 o 4 9 1 150.91 173.11 24.53 o 5 9 1 193.39 256.40 24.49 o 6 9 1 40.32 44.97 13.87 o 7 9 1 201.94 205.56 27.96 o 8 9 1 92.27 120.43 54.14 o -8 10 1 188.17 301.10 60.75 o -7 10 1 23.88 58.90 23.20 o -6 10 1 305.58 333.59 34.18 o -5 10 1 108.30 90.64 20.65 o -4 10 1 8.90 20.03 16.17 o -3 10 1 23.15 15.48 14.71 o -2 10 1 714.87 764.30 95.59 o -1 10 1 6.14 12.38 18.10 o 0 10 1 1004.90 970.56 61.85 o 1 10 1 80.42 131.77 23.35 o 2 10 1 151.95 166.90 24.67 o 3 10 1 182.55 238.30 37.45 o 4 10 1 272.94 365.60 35.24 o 5 10 1 0.13 -1.46 16.03 o 6 10 1 295.85 298.53 34.75 o 7 10 1 10.64 38.01 24.68 o -6 11 1 1.56 5.86 17.15 o -5 11 1 86.91 152.51 25.28 o -4 11 1 16.07 9.11 17.97 o -3 11 1 92.37 104.51 22.27 o -2 11 1 3.71 33.91 21.64 o -1 11 1 884.56 915.85 62.71 o 0 11 1 12.61 11.70 23.05 o 1 11 1 118.70 96.95 22.93 o 2 11 1 77.16 76.19 21.24 o 3 11 1 19.97 42.30 19.02 o 4 11 1 10.05 7.03 17.41 o 5 11 1 389.07 413.30 39.50 o -4 12 1 0.87 16.59 26.14 o -3 12 1 62.19 79.53 38.20 o -2 12 1 92.96 150.20 33.67 o -1 12 1 8.36 21.13 19.37 o 0 12 1 199.45 273.67 44.88 o 1 12 1 43.65 37.27 24.90 o 2 12 1 49.84 26.83 19.01 o 3 12 1 57.49 91.12 22.25 o -12 0 2 74.23 45.78 37.86 o -10 0 2 490.21 594.33 102.75 o -8 0 2 3303.42 3272.81 102.61 o -6 0 2 3067.79 3011.65 125.90 o -4 0 2 4120.75 4377.40 155.77 o -2 0 2 17162.85 20241.55 432.15 o 0 0 2 6889.42 8000.06 142.30 o 2 0 2 41.43 29.62 7.77 o 4 0 2 8513.30 9080.02 170.27 o 6 0 2 5737.68 5679.65 118.39 o 8 0 2 36.94 13.65 18.94 o 10 0 2 5.67 -17.55 30.37 o -13 1 2 169.69 119.56 33.40 o -12 1 2 118.19 72.67 24.20 o -11 1 2 23.33 20.32 17.79 o -10 1 2 158.31 188.57 22.73 o -9 1 2 1510.22 1436.21 44.75 o -8 1 2 2.17 1.19 18.27 o -7 1 2 6340.04 6367.10 165.05 o -6 1 2 2496.65 2590.85 58.10 o -5 1 2 1498.83 1557.60 38.11 o -4 1 2 609.76 570.71 27.54 o -3 1 2 16587.48 18216.13 276.31 o -2 1 2 1485.04 1440.08 27.60 o -1 1 2 22752.85 26814.87 358.12 o 2 1 2 59.67 72.69 6.58 o 3 1 2 4222.29 4236.17 65.92 o 4 1 2 1049.57 1043.82 24.48 o 5 1 2 6499.13 6506.30 91.74 o 6 1 2 307.34 272.20 14.32 o 7 1 2 1039.43 1031.82 26.78 o 8 1 2 391.79 352.01 29.54 o 9 1 2 331.80 317.36 30.73 o 10 1 2 23.51 22.76 23.62 o 11 1 2 557.83 586.07 62.01 o -12 2 2 30.95 26.36 21.21 o -11 2 2 638.55 678.54 43.62 o -10 2 2 51.97 32.30 17.38 o -9 2 2 96.54 93.22 16.39 o -8 2 2 1265.86 1203.79 42.88 o -7 2 2 79.80 77.21 15.51 o -6 2 2 256.78 214.57 10.94 o -5 2 2 10380.34 10752.89 199.07 o -4 2 2 93.93 107.83 8.18 o -3 2 2 5951.34 6289.69 102.12 o -2 2 2 22444.71 25577.74 383.69 o -1 2 2 214.73 252.85 10.95 o 0 2 2 18774.16 20964.95 281.01 o 1 2 2 39891.22 45072.51 667.06 o 2 2 2 2970.30 3195.51 52.05 o 3 2 2 3607.37 3610.95 52.74 o 5 2 2 889.35 921.00 22.30 o 6 2 2 958.80 986.86 30.02 o 7 2 2 1559.02 1408.19 40.09 o 8 2 2 62.74 60.89 18.29 o 9 2 2 605.68 638.64 40.27 o 10 2 2 51.89 56.33 21.74 o 11 2 2 13.55 -24.34 35.97 o -12 3 2 162.88 148.14 46.44 o -11 3 2 32.78 79.84 32.14 o -10 3 2 890.47 908.25 47.70 o -9 3 2 139.64 128.52 20.80 o -8 3 2 8.07 1.34 10.25 o -7 3 2 1007.17 995.35 30.75 o -6 3 2 4703.34 4471.38 73.21 o -5 3 2 17.76 16.69 6.54 o -4 3 2 13485.49 13803.27 216.61 o -3 3 2 105.27 146.95 15.01 o -2 3 2 1672.62 1712.51 31.19 o -1 3 2 81.45 91.84 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