#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/65/2236551.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_2236551_Fobs loop_ _publ_author_name 'Al-Far, Rawhi' 'Ali, Basem F.' 'Haddad, Salim F.' _publ_section_title ; Bis(2,6-dimethylpyridinium) dibromoiodate bromide ; _journal_coeditor_code PV2580 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2743 _journal_volume 68 _journal_year 2012 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 108.885 _cell_angle_gamma 90.000 _cell_length_a 13.8627 _cell_length_b 11.3622 _cell_length_c 13.8957 _exptl_crystal_F_000 1104.00 _reflns_d_resolution_high 0.8402 _[local]_cod_data_source_file pv2580Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' exp_516 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 490.34 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 85764.02 81856.59 1118.28 o 6 0 0 50731.07 47569.04 853.13 o 8 0 0 2126.43 2229.39 174.75 o 10 0 0 15566.29 15321.37 400.36 o 12 0 0 3120.17 3582.62 202.76 o 14 0 0 215.51 332.76 73.18 o 3 1 0 24566.31 27750.23 281.31 o 5 1 0 35615.98 36453.25 427.09 o 7 1 0 65.87 9.92 26.59 o 9 1 0 622.77 621.54 59.41 o 11 1 0 1669.05 1684.52 98.73 o 13 1 0 302.13 256.22 63.05 o 15 1 0 6.96 -95.97 95.97 o 0 2 0 37673.02 40169.26 750.64 o 2 2 0 18188.57 17561.73 442.25 o 4 2 0 24950.11 25192.87 318.47 o 6 2 0 53673.29 54254.33 695.00 o 8 2 0 1520.41 1580.67 117.66 o 10 2 0 7532.09 6991.39 262.16 o 12 2 0 2214.65 2184.73 114.51 o 14 2 0 277.33 225.89 81.87 o 1 3 0 9409.29 9668.29 136.87 o 3 3 0 835.15 1028.21 38.07 o 5 3 0 466.13 452.11 36.38 o 7 3 0 722.11 860.23 84.62 o 9 3 0 150.26 19.50 34.54 o 11 3 0 0.01 42.55 31.77 o 13 3 0 314.49 211.79 58.05 o 15 3 0 0.54 -9.30 58.90 o 0 4 0 3461.17 3444.69 194.72 o 2 4 0 618.24 764.34 36.94 o 4 4 0 193.20 237.18 19.79 o 6 4 0 1.47 7.25 12.90 o 8 4 0 105.36 54.70 42.62 o 10 4 0 8.19 3.23 21.55 o 12 4 0 10.98 -54.72 148.96 o 14 4 0 61.02 157.07 70.15 o 1 5 0 6536.23 7290.66 172.01 o 3 5 0 474.20 387.86 36.38 o 5 5 0 8380.55 8668.71 270.17 o 7 5 0 12.71 81.14 45.12 o 9 5 0 94.14 66.27 34.77 o 11 5 0 424.62 386.98 161.64 o 13 5 0 23.49 -28.68 66.39 o 0 6 0 35342.82 32984.39 879.64 o 2 6 0 1985.91 1862.87 84.65 o 4 6 0 10776.00 9783.70 484.67 o 6 6 0 16024.62 15707.48 550.87 o 8 6 0 517.06 581.91 63.24 o 10 6 0 2210.25 2367.54 226.78 o 12 6 0 1487.27 1612.35 206.37 o 1 7 0 9708.68 10314.74 247.66 o 3 7 0 2910.20 2767.20 112.21 o 5 7 0 5881.76 6217.82 298.04 o 7 7 0 65.86 22.92 41.13 o 9 7 0 38.34 -4.03 40.36 o 11 7 0 555.76 405.10 117.48 o 13 7 0 125.26 99.82 71.43 o 0 8 0 47132.40 48612.52 1617.27 o 2 8 0 5701.74 5851.82 187.25 o 4 8 0 10957.24 9755.35 874.35 o 6 8 0 16532.70 16819.57 714.69 o 8 8 0 289.79 294.86 63.41 o 10 8 0 4062.00 4404.50 326.97 o 12 8 0 514.91 532.74 131.46 o 1 9 0 557.97 570.17 67.12 o 3 9 0 388.68 409.16 50.03 o 5 9 0 2063.41 2239.18 198.73 o 7 9 0 13.39 27.25 83.58 o 9 9 0 143.99 136.71 78.12 o 11 9 0 105.80 299.68 113.08 o 0 10 0 6260.33 6892.70 305.15 o 2 10 0 2474.56 2462.72 138.43 o 4 10 0 2477.36 2600.11 323.50 o 6 10 0 2609.71 2867.98 240.94 o 8 10 0 942.92 1124.89 161.05 o 10 10 0 895.16 1063.35 208.17 o 1 11 0 70.03 22.38 28.16 o 3 11 0 39.47 78.51 44.63 o 5 11 0 18.72 -62.20 62.20 o 7 11 0 138.84 102.93 70.40 o 9 11 0 20.45 -62.50 62.50 o 0 12 0 8.21 127.24 90.19 o 2 12 0 147.55 9.88 47.54 o 4 12 0 41.04 -95.70 95.70 o 6 12 0 21.43 85.08 134.74 o 1 13 0 376.57 379.68 190.64 o 3 13 0 48.96 -3.08 72.66 o -15 1 1 4.68 38.99 40.28 o -13 1 1 43.33 -19.91 28.80 o -11 1 1 125.26 122.64 49.24 o -9 1 1 31.13 41.60 29.24 o -7 1 1 2031.15 2080.37 88.45 o -5 1 1 918.49 917.84 48.45 o -3 1 1 10345.88 11329.25 149.84 o 1 1 1 17087.88 16077.63 334.96 o 3 1 1 282.72 371.86 19.53 o 5 1 1 5078.30 5493.81 112.54 o 7 1 1 4014.37 4616.58 136.79 o 9 1 1 339.02 354.28 43.05 o 11 1 1 194.00 236.58 38.53 o 13 1 1 208.45 192.38 55.17 o 15 1 1 25.00 77.81 81.92 o -14 2 1 256.95 333.92 68.30 o -12 2 1 4927.73 5056.60 224.83 o -10 2 1 2757.96 2817.81 178.21 o -8 2 1 2056.63 2257.08 146.47 o -6 2 1 57821.46 56368.75 1065.06 o -4 2 1 2476.11 1878.08 97.48 o -2 2 1 59861.23 59493.39 697.69 o 0 2 1 50545.65 51149.31 660.04 o 2 2 1 4988.86 4159.56 79.84 o 4 2 1 67496.56 68080.34 588.07 o 6 2 1 24916.53 26032.62 316.83 o 8 2 1 1167.73 1171.30 67.35 o 10 2 1 7819.55 8352.25 202.05 o 12 2 1 352.19 389.26 64.32 o 14 2 1 429.70 326.79 136.39 o -15 3 1 155.18 140.27 90.86 o -13 3 1 17.52 -31.34 77.13 o -11 3 1 859.02 627.99 87.52 o -9 3 1 2430.59 2425.31 265.17 o -7 3 1 6930.99 7400.47 283.08 o -5 3 1 7363.31 7496.65 184.52 o -3 3 1 8403.69 9398.54 163.31 o -1 3 1 97437.77 95552.68 949.84 o 1 3 1 7721.10 8792.67 168.43 o 3 3 1 108.09 179.80 20.08 o 5 3 1 14020.76 14570.75 234.27 o 7 3 1 3283.73 3230.86 165.31 o 9 3 1 1169.16 833.88 91.32 o 11 3 1 463.81 451.15 50.38 o 13 3 1 345.40 347.20 68.01 o -14 4 1 463.33 474.84 92.51 o -12 4 1 4826.48 4936.19 271.92 o -10 4 1 6747.32 7169.07 926.61 o -8 4 1 5584.27 5632.05 255.07 o -6 4 1 74152.27 74076.77 2346.13 o -4 4 1 4590.96 4087.63 152.69 o -2 4 1 86085.83 83146.85 741.61 o 0 4 1 140221.50 131459.34 1657.27 o 2 4 1 4011.95 3316.56 107.92 o 4 4 1 84633.86 84325.67 1170.76 o 6 4 1 17706.41 18090.63 423.11 o 8 4 1 2678.60 2806.22 199.41 o 10 4 1 13517.53 13242.51 1169.73 o 12 4 1 348.50 449.78 178.62 o 14 4 1 619.96 636.68 104.42 o -13 5 1 11.71 100.21 112.61 o -11 5 1 924.74 750.56 129.83 o -9 5 1 3346.33 3007.28 130.63 o -7 5 1 2457.48 2277.52 86.70 o -5 5 1 458.90 469.16 43.12 o -3 5 1 2526.00 2680.27 83.68 o -1 5 1 19388.05 19349.98 426.89 o 1 5 1 2787.23 3012.71 107.74 o 3 5 1 395.85 347.34 32.59 o 5 5 1 13644.58 13694.44 307.66 o 7 5 1 1705.50 1691.01 101.41 o 9 5 1 245.15 216.59 61.03 o 11 5 1 1.71 -10.73 72.79 o 13 5 1 149.95 209.47 88.67 o -14 6 1 59.28 53.55 55.19 o -12 6 1 1771.39 1718.89 208.16 o -10 6 1 1394.99 1134.25 155.61 o -8 6 1 6242.13 5638.47 180.63 o -6 6 1 19035.04 18854.90 360.87 o -4 6 1 7972.69 7670.09 197.18 o -2 6 1 12263.34 12302.28 283.12 o 0 6 1 40689.60 40495.15 829.03 o 2 6 1 3126.78 3319.10 103.08 o 4 6 1 21131.72 21869.38 538.03 o 6 6 1 2476.98 2357.50 130.83 o 8 6 1 2903.79 2692.53 237.73 o 10 6 1 3451.99 3571.57 275.25 o 12 6 1 651.13 523.70 136.61 o -13 7 1 59.44 21.96 154.47 o -11 7 1 65.06 274.55 103.19 o -9 7 1 6.90 -7.34 118.75 o -7 7 1 479.43 469.16 52.01 o -5 7 1 85.32 44.34 18.43 o -3 7 1 1385.24 1410.71 75.28 o -1 7 1 1.35 -3.49 29.66 o 1 7 1 114.70 136.60 30.60 o 3 7 1 588.66 584.94 83.47 o 5 7 1 104.08 149.90 60.17 o 7 7 1 734.46 733.46 111.77 o 9 7 1 6.01 133.01 81.37 o 11 7 1 64.39 74.40 150.06 o 13 7 1 46.31 -20.27 85.75 o -12 8 1 18.33 9.07 150.28 o -10 8 1 144.15 195.19 105.63 o -8 8 1 73.00 77.38 53.06 o -6 8 1 149.08 238.52 75.75 o -4 8 1 737.88 585.52 80.82 o -2 8 1 229.50 347.07 48.41 o 0 8 1 400.74 377.68 93.21 o 2 8 1 787.36 892.76 65.09 o 4 8 1 0.82 41.83 30.62 o 6 8 1 554.70 479.76 167.04 o 8 8 1 155.03 120.92 128.78 o 10 8 1 59.07 42.53 64.64 o 12 8 1 5.21 -107.83 145.87 o -11 9 1 178.78 316.68 100.12 o -9 9 1 1.57 40.27 59.32 o -7 9 1 357.57 340.62 97.09 o -5 9 1 906.35 924.54 96.90 o -3 9 1 13.65 -14.95 23.64 o -1 9 1 3712.47 3783.68 175.26 o 1 9 1 416.88 412.55 50.91 o 3 9 1 249.64 166.81 48.63 o 5 9 1 4208.19 4391.01 270.63 o 7 9 1 28.25 -1.10 41.80 o 9 9 1 154.42 285.58 94.48 o 11 9 1 62.84 158.52 174.21 o -10 10 1 212.29 461.19 117.60 o -8 10 1 343.71 588.75 127.01 o -6 10 1 3737.24 4006.09 285.05 o -4 10 1 424.75 650.89 92.09 o -2 10 1 4060.19 4100.39 190.14 o 0 10 1 5183.87 5179.62 185.31 o 2 10 1 235.73 253.86 41.36 o 4 10 1 3787.67 3819.29 187.66 o 6 10 1 1457.92 1501.08 171.85 o 8 10 1 201.34 350.61 92.68 o 10 10 1 621.72 698.12 149.33 o -9 11 1 6.76 9.27 96.59 o -7 11 1 785.33 598.18 123.39 o -5 11 1 535.42 497.26 158.55 o -3 11 1 9.05 30.37 49.95 o -1 11 1 3195.86 3350.27 157.29 o 1 11 1 84.83 14.61 37.12 o 3 11 1 39.83 41.09 90.63 o 5 11 1 797.05 681.28 222.50 o 7 11 1 28.04 -19.13 68.35 o -6 12 1 2147.34 2168.96 232.29 o -4 12 1 1229.57 1112.06 230.44 o -2 12 1 2294.38 2327.48 212.46 o 0 12 1 4204.38 4124.69 221.87 o 2 12 1 567.00 543.50 89.35 o 4 12 1 4017.60 4360.49 455.15 o 6 12 1 1087.16 647.88 199.35 o -3 13 1 32.57 -18.52 84.24 o -1 13 1 277.29 376.60 97.13 o 1 13 1 13.13 -54.15 58.30 o 3 13 1 84.92 130.70 71.34 o -16 0 2 518.80 489.92 176.52 o -14 0 2 1532.40 1651.26 214.42 o -12 0 2 10613.96 10455.86 1306.89 o -10 0 2 2576.19 2790.95 206.98 o -8 0 2 59437.20 59504.70 1039.23 o -6 0 2 74195.13 67934.09 1090.45 o -4 0 2 15521.55 14332.29 207.30 o -2 0 2 83553.70 83912.13 912.42 o 2 0 2 16858.56 15907.60 887.03 o 4 0 2 182163.41 170837.47 2275.45 o 6 0 2 3524.22 3484.07 140.56 o 8 0 2 16804.54 16907.94 423.79 o 10 0 2 13364.17 13625.65 412.99 o 12 0 2 488.16 678.49 93.81 o 14 0 2 1100.71 1443.94 297.92 o -15 1 2 329.86 361.06 81.06 o -13 1 2 152.27 141.59 45.87 o -11 1 2 23.11 -3.13 43.92 o -9 1 2 3978.88 3920.26 190.62 o -7 1 2 16270.59 16063.22 228.79 o -5 1 2 7329.66 8134.65 148.49 o -3 1 2 16455.80 16283.15 207.07 o -1 1 2 49089.93 50595.03 666.00 o 1 1 2 16482.87 20126.97 243.23 o 3 1 2 17938.42 18971.14 202.75 o 5 1 2 4401.13 5108.56 109.10 o 7 1 2 3757.24 4115.85 126.86 o 9 1 2 3409.39 3415.92 129.25 o 11 1 2 716.82 660.35 61.47 o 13 1 2 22.48 16.76 39.34 o -14 2 2 466.70 565.71 92.54 o -12 2 2 4953.66 5128.75 265.81 o -10 2 2 1425.14 1409.48 122.02 o -8 2 2 11224.64 11880.07 254.87 o -6 2 2 35514.74 34353.59 583.39 o -4 2 2 1621.07 1723.84 67.50 o -2 2 2 197620.80 175344.02 2011.46 o 0 2 2 46208.16 45360.12 358.80 o 2 2 2 16683.95 16561.46 196.23 o 4 2 2 53937.58 54529.08 495.66 o 6 2 2 1061.40 806.82 83.41 o 8 2 2 7608.77 7162.80 226.75 o 10 2 2 3864.16 3970.68 137.44 o 12 2 2 150.38 216.62 61.59 o 14 2 2 669.55 581.34 94.25 o -15 3 2 25.75 1.72 77.69 o -13 3 2 0.63 -43.07 43.07 o -11 3 2 28.05 94.49 61.98 o -9 3 2 108.91 62.31 30.87 o -7 3 2 771.71 886.23 81.08 o -5 3 2 19.69 43.57 27.02 o -3 3 2 17869.03 17997.69 286.52 o -1 3 2 3788.58 3932.64 94.10 o 1 3 2 4967.22 5627.78 116.21 o 3 3 2 1059.73 1069.37 48.65 o 5 3 2 2.84 58.99 21.25 o 7 3 2 581.61 634.14 73.93 o 9 3 2 582.81 705.78 93.71 o 11 3 2 20.36 23.66 43.07 o 13 3 2 51.79 46.51 64.08 o -14 4 2 8.48 -47.41 55.36 o -12 4 2 9.29 -3.16 59.44 o -10 4 2 203.71 118.20 82.25 o -8 4 2 489.88 395.47 75.31 o -6 4 2 57.00 71.08 28.24 o -4 4 2 1134.32 1419.62 63.87 o -2 4 2 192.33 258.60 30.70 o 0 4 2 5.25 8.88 13.25 o 2 4 2 81.09 32.86 11.08 o 4 4 2 50.32 103.90 40.68 o 6 4 2 1009.81 1094.31 79.05 o 8 4 2 13.61 -15.56 48.46 o 10 4 2 118.05 321.91 79.93 o 12 4 2 2.79 -7.62 57.86 o 14 4 2 2.82 -25.03 84.68 o -15 5 2 2.03 0.63 106.07 o -13 5 2 198.32 212.24 66.74 o -11 5 2 108.66 26.07 77.73 o -9 5 2 114.21 98.31 73.98 o -7 5 2 2971.73 2956.80 131.49 o -5 5 2 138.47 138.12 26.07 o -3 5 2 20.64 39.04 16.43 o -1 5 2 12179.81 12425.30 252.03 o 1 5 2 1241.24 1184.19 74.84 o 3 5 2 2763.28 2879.07 95.99 o 5 5 2 2760.69 2946.54 179.58 o 7 5 2 247.57 261.09 44.28 o 9 5 2 1646.31 1607.97 259.89 o 11 5 2 2.45 5.40 50.79 o 13 5 2 4.40 -22.56 60.84 o -14 6 2 144.83 19.65 148.08 o -12 6 2 2531.52 2608.86 261.31 o -10 6 2 165.39 79.43 57.39 o -8 6 2 5014.39 4961.51 160.10 o -6 6 2 12852.46 12262.02 254.46 o -4 6 2 952.97 671.87 56.95 o -2 6 2 54289.94 54658.61 689.88 o 0 6 2 10143.01 9533.37 209.76 o 2 6 2 1670.94 1698.10 111.82 o 4 6 2 33454.29 32227.43 1065.03 o 6 6 2 347.42 330.89 75.50 o 8 6 2 3369.63 3254.48 245.98 o 10 6 2 1107.56 1421.53 172.46 o 12 6 2 20.32 120.82 79.79 o -13 7 2 73.01 61.53 66.44 o -11 7 2 1.22 17.25 124.70 o -9 7 2 269.73 154.20 138.48 o -7 7 2 8525.84 8065.20 200.38 o -5 7 2 110.65 65.04 19.32 o -3 7 2 927.95 900.91 88.54 o -1 7 2 10232.47 10971.56 281.39 o 1 7 2 1666.32 1796.08 87.92 o 3 7 2 7363.43 7958.25 219.81 o 5 7 2 1078.05 973.88 111.87 o 7 7 2 1151.78 1169.28 144.52 o 9 7 2 1707.42 1757.36 190.25 o 11 7 2 4.02 -84.89 92.29 o -12 8 2 2114.37 2348.60 259.26 o -10 8 2 1330.01 1500.99 197.05 o -8 8 2 6542.99 6079.17 358.19 o -6 8 2 11879.56 11931.19 379.77 o -4 8 2 3047.09 2650.11 137.95 o -2 8 2 30487.30 29440.87 522.61 o 0 8 2 8563.56 8607.27 265.51 o 2 8 2 7229.02 7052.37 276.43 o 4 8 2 19823.38 19806.49 408.18 o 6 8 2 3008.51 3207.86 226.48 o 8 8 2 2456.08 2865.67 237.85 o 10 8 2 2639.54 2640.91 246.76 o -11 9 2 4.63 -38.56 62.73 o -9 9 2 107.68 90.68 59.53 o -7 9 2 524.85 233.54 84.56 o -5 9 2 139.36 65.57 42.78 o -3 9 2 168.82 245.47 63.31 o -1 9 2 3985.89 3978.93 189.86 o 1 9 2 1169.82 1188.17 77.92 o 3 9 2 1914.57 1956.49 122.07 o 5 9 2 14.04 7.62 38.35 o 7 9 2 15.74 -35.43 53.07 o 9 9 2 83.68 -3.90 152.82 o -10 10 2 499.61 539.09 120.05 o -8 10 2 1610.95 1602.80 202.61 o -6 10 2 3943.32 3339.50 390.53 o -4 10 2 1252.03 1166.27 130.76 o -2 10 2 5892.00 6146.58 243.00 o 0 10 2 4221.94 4338.69 166.14 o 2 10 2 2648.12 2588.38 163.87 o 4 10 2 3481.45 3606.09 176.57 o 6 10 2 214.32 215.14 60.81 o 8 10 2 1117.89 1117.66 160.27 o -9 11 2 85.65 245.40 83.49 o -7 11 2 112.58 260.62 94.45 o -5 11 2 21.37 130.77 113.79 o -3 11 2 104.57 107.43 47.69 o -1 11 2 112.68 157.09 53.52 o 1 11 2 69.41 97.26 45.99 o 3 11 2 193.68 138.53 81.13 o 5 11 2 11.47 9.92 70.12 o 7 11 2 72.37 74.09 87.54 o -6 12 2 14.70 54.71 64.34 o -4 12 2 133.12 129.66 106.95 o -2 12 2 22.97 126.75 71.68 o 0 12 2 7.57 6.39 58.89 o 2 12 2 56.82 69.82 39.04 o 4 12 2 0.70 117.98 102.32 o 6 12 2 121.43 33.96 100.11 o -3 13 2 248.79 264.62 136.50 o -1 13 2 526.73 583.06 149.29 o 1 13 2 2.09 73.72 53.60 o 3 13 2 223.59 295.04 155.35 o -15 1 3 1.03 -35.80 66.65 o -13 1 3 193.94 236.75 64.87 o -11 1 3 374.65 367.15 67.38 o -9 1 3 299.06 357.44 59.22 o -7 1 3 3648.12 3902.04 103.74 o -5 1 3 2456.44 2649.91 73.16 o -3 1 3 9184.12 10433.78 185.24 o -1 1 3 4918.79 5172.58 105.14 o 1 1 3 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