#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:28:50 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180785 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/16/2011659.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_2011659_Fobs loop_ _publ_author_name 'Heigel, Erik' 'Bock, Hans' 'Seibel, Andreas' _publ_section_title ; Bis(2-chloro-N-methylpyridinium) iodide triiodide ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first e604 _journal_page_last e605 _journal_volume 56 _journal_year 2000 _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 106.448 _cell_angle_gamma 90.000 _cell_length_a 7.2902 _cell_length_b 23.6444 _cell_length_c 12.0207 _exptl_crystal_F_000 1384.00 _reflns_d_resolution_high 0.7570 _cod_data_source_file qa0458Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bock537 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 617.76 _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 1 0 0 2772.53 2439.66 47.17 o 2 0 0 6394.50 6795.52 139.42 o 3 0 0 11465.17 10980.70 312.33 o 4 0 0 5459.30 5113.18 156.44 o 5 0 0 8502.63 7911.71 199.07 o 6 0 0 9522.24 8917.79 243.54 o 7 0 0 24902.15 21973.84 346.97 o 8 0 0 1279.28 1326.66 129.79 o 9 0 0 3189.66 2947.60 164.25 o 1 1 0 2629.87 3247.63 45.84 o 2 1 0 52287.03 52609.27 1249.73 o 3 1 0 19346.60 18310.75 562.01 o 4 1 0 677.36 702.80 45.89 o 5 1 0 16980.69 16173.93 310.68 o 6 1 0 746.43 721.73 74.50 o 7 1 0 3211.52 2713.05 93.82 o 8 1 0 1048.11 829.63 91.53 o 9 1 0 601.47 634.36 128.14 o 1 2 0 0.44 41.34 11.62 o 2 2 0 129789.66 130588.05 3996.64 o 3 2 0 1.16 66.56 40.36 o 4 2 0 19754.55 19608.26 437.78 o 5 2 0 19755.12 19438.92 919.37 o 6 2 0 26894.34 25540.76 594.08 o 7 2 0 4426.75 4000.24 98.70 o 8 2 0 149.83 -57.24 121.51 o 9 2 0 8.13 73.67 97.32 o 1 3 0 6181.73 6530.68 127.75 o 2 3 0 56186.59 57692.22 2981.49 o 3 3 0 20682.64 21712.63 512.25 o 4 3 0 52360.32 54266.61 759.39 o 5 3 0 648.19 828.26 86.91 o 6 3 0 1224.10 1386.41 106.31 o 7 3 0 1120.60 1101.13 114.52 o 8 3 0 8075.74 8244.85 185.76 o 9 3 0 758.98 570.71 144.73 o 0 4 0 896.23 1284.38 39.12 o 1 4 0 32561.23 34904.18 549.15 o 2 4 0 11932.78 11801.73 298.84 o 3 4 0 4587.35 4984.49 130.24 o 4 4 0 3062.75 3271.03 86.47 o 5 4 0 1135.69 1421.72 92.80 o 7 4 0 486.93 315.57 104.80 o 8 4 0 1946.73 1827.77 136.58 o 9 4 0 765.46 736.87 142.97 o 1 5 0 59.53 213.08 42.69 o 2 5 0 117612.74 116168.53 8944.72 o 3 5 0 242.85 310.00 64.58 o 4 5 0 24685.67 26516.46 539.84 o 5 5 0 2326.24 2601.94 100.50 o 7 5 0 108.86 181.39 100.38 o 8 5 0 8736.33 9025.47 193.16 o 9 5 0 5094.84 4549.47 186.69 o 0 6 0 13714.76 14612.79 426.18 o 1 6 0 618.10 1035.40 134.09 o 2 6 0 53671.68 54360.78 1015.13 o 3 6 0 45465.04 45911.81 736.95 o 4 6 0 22559.87 23078.57 497.53 o 5 6 0 5311.82 5155.61 158.06 o 6 6 0 684.03 617.13 98.94 o 7 6 0 151.10 154.10 110.36 o 8 6 0 286.60 259.19 120.64 o 9 6 0 1451.82 1163.71 158.27 o 1 7 0 33741.43 37087.79 511.91 o 2 7 0 52489.25 52449.79 988.96 o 3 7 0 13880.16 12444.15 340.81 o 4 7 0 16735.90 16690.83 434.47 o 5 7 0 245.25 324.94 87.47 o 6 7 0 96.28 -25.24 92.75 o 7 7 0 8128.98 7816.30 206.71 o 8 7 0 45.10 78.66 118.87 o 9 7 0 10.35 282.64 137.94 o 0 8 0 299009.06 320339.84 2271.31 o 1 8 0 8491.48 8826.85 171.32 o 2 8 0 10159.82 10389.00 220.83 o 3 8 0 71.25 168.77 66.63 o 4 8 0 2081.92 2004.20 91.10 o 5 8 0 6271.96 6280.94 163.72 o 6 8 0 5808.53 6199.04 169.20 o 7 8 0 18432.36 17611.63 289.75 o 8 8 0 382.53 382.19 127.40 o 1 9 0 9813.75 10924.49 544.01 o 2 9 0 2001.84 2269.89 58.04 o 3 9 0 14867.32 15335.74 410.12 o 4 9 0 24510.03 24107.00 519.82 o 5 9 0 36728.18 35562.07 536.56 o 6 9 0 1470.62 1637.32 111.01 o 7 9 0 1345.08 1278.57 123.04 o 8 9 0 1704.70 1752.97 138.91 o 0 10 0 6927.14 6930.84 194.08 o 1 10 0 9157.90 9551.38 222.95 o 2 10 0 34080.58 33703.34 872.85 o 3 10 0 4152.92 3906.41 109.78 o 4 10 0 553.99 359.65 94.54 o 5 10 0 11413.05 11555.64 324.38 o 6 10 0 20735.48 20542.19 356.86 o 7 10 0 3709.75 3523.58 142.85 o 8 10 0 435.66 425.05 124.17 o 1 11 0 29377.72 30019.28 499.01 o 2 11 0 1331.42 1283.20 56.91 o 3 11 0 18167.98 17981.12 480.95 o 4 11 0 14436.35 13514.00 394.35 o 5 11 0 8606.08 8652.07 240.79 o 6 11 0 5615.83 5678.18 161.81 o 7 11 0 433.06 715.67 113.60 o 8 11 0 1374.78 1395.09 139.19 o 0 12 0 19708.08 19425.13 517.08 o 1 12 0 85269.70 87037.73 1674.72 o 2 12 0 25738.75 26850.18 805.37 o 3 12 0 1823.55 2043.84 110.48 o 4 12 0 8366.39 8493.75 249.70 o 5 12 0 2505.74 2477.70 119.89 o 6 12 0 2600.18 2433.13 122.52 o 7 12 0 703.68 868.99 117.72 o 8 12 0 5051.10 4672.25 176.71 o 1 13 0 5102.75 6716.18 180.27 o 2 13 0 36020.23 37147.95 522.32 o 3 13 0 251.40 220.45 106.56 o 4 13 0 1217.69 1021.43 120.70 o 5 13 0 4095.79 3878.54 129.38 o 6 13 0 838.17 825.60 114.21 o 7 13 0 1758.74 1790.64 133.92 o 8 13 0 1470.19 1681.72 150.05 o 0 14 0 15651.30 16439.47 448.47 o 1 14 0 846.79 906.54 61.89 o 2 14 0 898.86 1104.10 93.38 o 3 14 0 67624.40 69137.80 902.46 o 4 14 0 10776.13 9983.02 301.27 o 5 14 0 450.16 341.99 102.16 o 6 14 0 6198.36 6405.83 181.25 o 7 14 0 4278.85 4506.18 167.56 o 8 14 0 159.46 590.84 145.58 o 1 15 0 544.36 459.05 64.35 o 2 15 0 262.89 1123.67 496.53 o 3 15 0 271.59 306.16 123.58 o 4 15 0 10945.58 10072.66 277.64 o 5 15 0 405.15 398.05 103.62 o 6 15 0 9.62 -114.46 114.46 o 7 15 0 3099.98 2936.84 156.61 o 8 15 0 140.41 94.22 146.17 o 0 16 0 4135.63 4426.32 125.05 o 1 16 0 12073.00 12074.97 248.69 o 2 16 0 3883.17 4078.24 181.92 o 3 16 0 14853.14 15315.61 399.52 o 4 16 0 906.28 1190.93 124.20 o 5 16 0 1231.92 1228.05 118.05 o 6 16 0 7.42 154.09 114.17 o 7 16 0 7430.67 7361.22 199.82 o 1 17 0 9629.99 9974.91 194.74 o 2 17 0 1427.16 1519.90 82.78 o 3 17 0 224.50 219.85 123.87 o 4 17 0 8229.50 7655.84 233.02 o 5 17 0 15372.12 15789.64 316.93 o 6 17 0 1041.86 833.28 127.43 o 7 17 0 2279.37 2422.14 162.14 o 0 18 0 205.77 397.73 105.38 o 1 18 0 18887.79 18869.60 498.42 o 2 18 0 4.51 88.75 74.14 o 4 18 0 3078.14 3207.57 148.71 o 5 18 0 51.37 22.89 117.70 o 6 18 0 2572.25 2731.88 152.18 o 7 18 0 8.92 64.86 142.05 o 1 19 0 27650.54 28689.23 435.19 o 2 19 0 8603.80 8523.27 350.57 o 3 19 0 5579.71 5675.41 154.18 o 4 19 0 5005.71 4367.44 164.12 o 5 19 0 9142.05 9686.88 248.90 o 6 19 0 7388.02 7707.63 204.83 o 7 19 0 203.57 1016.75 154.68 o 0 20 0 529.00 607.11 119.78 o 1 20 0 32126.00 31872.27 447.16 o 2 20 0 4611.84 4652.27 100.52 o 3 20 0 1767.03 1705.67 133.06 o 4 20 0 315.50 302.05 127.69 o 5 20 0 337.63 316.43 136.49 o 6 20 0 7640.34 7437.16 208.96 o 7 20 0 128.16 411.80 151.75 o 1 21 0 5528.88 6406.80 252.46 o 2 21 0 2401.67 2388.89 88.98 o 3 21 0 758.25 611.26 125.66 o 4 21 0 10429.88 9623.13 256.41 o 5 21 0 7043.35 7272.49 201.58 o 6 21 0 362.54 432.97 143.54 o 0 22 0 67.77 251.24 103.31 o 1 22 0 1911.60 2345.41 89.51 o 2 22 0 61.43 -54.59 117.99 o 3 22 0 16091.90 14880.19 313.76 o 4 22 0 6756.36 6316.27 192.16 o 5 22 0 35.38 -98.91 130.90 o 6 22 0 1439.48 1645.00 160.62 o 1 23 0 425.23 505.21 78.56 o 2 23 0 6616.95 6601.59 147.74 o 3 23 0 1152.38 1314.01 139.77 o 4 23 0 10.67 84.53 124.44 o 5 23 0 22.72 159.96 133.25 o 6 23 0 64.90 196.35 153.50 o 0 24 0 4853.68 4834.55 151.75 o 1 24 0 2922.25 2840.63 104.32 o 2 24 0 298.41 443.61 144.86 o 3 24 0 10145.50 10403.59 233.36 o 4 24 0 596.97 575.38 132.10 o 5 24 0 254.29 383.05 140.89 o 1 25 0 1074.76 1112.04 89.47 o 2 25 0 4604.40 4511.38 178.33 o 3 25 0 1283.18 1302.59 137.42 o 4 25 0 76.58 58.41 129.44 o 5 25 0 228.30 129.74 145.29 o 0 26 0 21.24 177.57 114.47 o 1 26 0 8157.84 7729.59 225.38 o 2 26 0 3991.83 4527.43 138.45 o 3 26 0 44.90 201.34 117.11 o 4 26 0 2672.12 2824.06 166.57 o 5 26 0 1520.07 2309.55 174.13 o 1 27 0 1179.17 1444.75 97.24 o 2 27 0 57.54 227.87 82.12 o 3 27 0 326.16 298.23 127.10 o 4 27 0 1852.20 1750.66 156.83 o 0 28 0 6521.70 6472.38 192.41 o 1 28 0 4846.01 4902.49 190.52 o 2 28 0 201.19 287.83 83.38 o 3 28 0 1567.66 1514.10 150.35 o 4 28 0 0.40 231.57 139.71 o 1 29 0 143.65 242.05 92.35 o 2 29 0 401.18 671.80 85.84 o 3 29 0 143.45 102.73 140.59 o 0 30 0 5933.05 5778.54 196.46 o 1 30 0 190.96 215.34 94.33 o 2 30 0 1.80 64.28 125.62 o 1 31 0 202.04 907.31 431.47 o -9 1 1 847.40 689.97 103.29 o -8 1 1 113.66 171.31 83.75 o -7 1 1 167.90 365.47 73.34 o -6 1 1 23463.79 21726.80 517.74 o -5 1 1 25400.33 23597.70 1264.23 o -4 1 1 1930.99 2087.14 56.93 o -3 1 1 1307.35 1861.22 328.84 o -2 1 1 5334.01 5352.77 90.69 o -1 1 1 26419.96 28470.20 391.62 o 0 1 1 152.27 195.68 69.20 o 1 1 1 134807.75 136726.30 4530.95 o 2 1 1 1218.66 1417.30 55.54 o 3 1 1 9965.01 9335.62 191.67 o 4 1 1 223.84 164.32 45.87 o 5 1 1 45391.86 43777.46 554.96 o 6 1 1 235.70 180.62 69.94 o 7 1 1 3942.46 3362.88 159.92 o 8 1 1 227.36 521.16 210.16 o 9 1 1 19.58 11.70 98.58 o -9 2 1 2366.40 2035.62 309.01 o -8 2 1 4660.18 4024.96 182.00 o -7 2 1 2753.17 2588.90 90.62 o -6 2 1 3405.48 3070.59 89.81 o -5 2 1 55.22 102.77 59.46 o -4 2 1 682.28 730.86 54.91 o -3 2 1 848.21 824.95 40.79 o -2 2 1 1070.75 1141.13 25.88 o -1 2 1 25025.27 26150.73 433.29 o 0 2 1 5156.93 5372.13 84.79 o 1 2 1 125164.78 121554.63 4083.94 o 2 2 1 14677.08 14771.21 514.38 o 3 2 1 10490.95 10351.25 458.97 o 4 2 1 7019.32 6985.55 172.94 o 5 2 1 3258.04 3270.71 138.19 o 6 2 1 11843.64 11587.66 220.36 o 7 2 1 4521.31 4008.37 124.97 o 8 2 1 2029.98 1801.13 102.36 o 9 2 1 532.97 521.05 105.86 o -9 3 1 4531.28 3453.43 176.08 o -8 3 1 1405.42 1330.26 128.33 o -7 3 1 3868.87 3538.65 129.65 o -6 3 1 17196.72 17048.12 391.54 o -5 3 1 6814.76 6599.80 191.82 o -4 3 1 90168.38 89009.16 981.14 o -3 3 1 553.69 512.12 55.21 o -2 3 1 7485.67 8211.96 200.05 o -1 3 1 57401.59 60771.86 2908.19 o 0 3 1 172.46 296.07 24.22 o 1 3 1 4627.83 4712.76 138.02 o 2 3 1 7033.07 6721.53 293.64 o 3 3 1 1541.97 1792.06 70.82 o 4 3 1 12035.65 12605.74 359.99 o 5 3 1 12356.12 11854.26 338.00 o 6 3 1 155.97 164.37 96.27 o 7 3 1 13458.41 12526.74 258.22 o 8 3 1 1651.66 1634.90 134.21 o 9 3 1 4174.13 3566.03 179.87 o -9 4 1 4.43 41.38 139.71 o -8 4 1 101.38 115.35 112.71 o -7 4 1 18912.41 17083.50 310.04 o -6 4 1 6125.95 5963.28 174.26 o -5 4 1 611.31 506.46 82.50 o -4 4 1 11387.87 12401.34 362.96 o -3 4 1 119544.90 121560.13 1184.42 o -2 4 1 7224.91 7542.08 166.35 o -1 4 1 18617.09 19808.63 480.47 o 0 4 1 559.03 850.65 89.62 o 1 4 1 2831.87 3242.03 151.53 o 2 4 1 20767.90 21060.27 470.99 o 3 4 1 133522.06 141874.33 1261.70 o 4 4 1 59182.67 61132.03 796.59 o 5 4 1 1417.87 1536.75 96.63 o 6 4 1 11066.09 10856.84 298.24 o 7 4 1 10906.07 9785.48 236.13 o 8 4 1 737.19 744.22 130.05 o -9 5 1 3153.16 2851.79 167.77 o -8 5 1 4997.91 4543.67 159.67 o -7 5 1 194.96 128.56 101.56 o -6 5 1 7491.07 8088.91 222.09 o -5 5 1 2491.74 2876.48 100.52 o -4 5 1 13924.59 14398.97 395.81 o -3 5 1 37.25 -4.99 61.93 o -2 5 1 72203.19 77655.62 4412.15 o -1 5 1 694.57 704.14 121.93 o 0 5 1 9328.80 9235.50 186.49 o 1 5 1 24768.53 25258.82 399.89 o 2 5 1 61085.84 60483.92 1693.48 o 3 5 1 14499.28 15049.09 420.92 o 4 5 1 42.84 523.32 69.27 o 5 5 1 1046.49 1221.04 95.44 o 6 5 1 82.10 105.96 94.80 o 7 5 1 3334.96 3342.74 136.37 o 8 5 1 13.44 90.98 122.98 o -9 6 1 5699.80 5363.28 192.03 o -8 6 1 9123.21 9019.37 194.08 o -7 6 1 457.07 436.81 106.85 o -6 6 1 477.07 717.18 100.11 o -5 6 1 207.36 149.70 83.07 o -4 6 1 1620.76 1619.50 76.69 o -3 6 1 482.29 805.39 80.45 o -2 6 1 4386.58 4690.57 95.70 o -1 6 1 93678.47 101968.53 5151.35 o 0 6 1 19971.53 20064.88 370.51 o 1 6 1 91400.04 92335.38 3667.24 o 2 6 1 7750.94 7130.90 151.37 o 3 6 1 57265.37 56931.19 798.14 o 4 6 1 17487.26 18275.20 455.08 o 5 6 1 1948.91 2306.01 103.71 o 6 6 1 3396.80 3688.46 122.28 o 7 6 1 2044.13 2107.57 128.95 o 8 6 1 2751.45 2640.30 153.36 o -9 7 1 1212.41 1451.65 151.21 o -8 7 1 3297.02 3567.44 159.56 o -7 7 1 1556.18 1550.37 118.94 o -6 7 1 17143.41 16998.06 361.52 o -5 7 1 50.11 -15.26 86.58 o -4 7 1 8000.62 7517.03 218.01 o -3 7 1 17526.66 17350.16 515.31 o -2 7 1 16645.63 18236.79 626.53 o -1 7 1 6032.67 6580.90 133.87 o 0 7 1 6587.99 7076.63 133.73 o 1 7 1 73966.66 76673.66 685.42 o 2 7 1 1507.10 1580.40 45.73 o 3 7 1 22618.81 21761.19 516.99 o 4 7 1 18467.52 18854.05 454.04 o 5 7 1 7439.94 7931.06 208.88 o 6 7 1 11.22 141.47 94.51 o 7 7 1 15.51 155.85 107.71 o 8 7 1 6009.97 6373.59 182.66 o -9 8 1 10.56 -116.23 137.94 o -8 8 1 406.94 336.40 129.45 o -7 8 1 3503.59 3465.59 131.68 o -6 8 1 6548.08 6532.91 183.69 o -5 8 1 2472.95 2582.64 104.62 o -4 8 1 18870.90 18289.87 491.42 o -3 8 1 10134.63 10950.10 320.57 o -2 8 1 61681.86 64166.92 2403.16 o -1 8 1 317.67 412.95 136.38 o 0 8 1 2238.50 2572.90 68.71 o 1 8 1 18069.69 19122.94 489.45 o 2 8 1 26166.40 23842.60 401.23 o 3 8 1 549.51 785.70 69.59 o 4 8 1 3511.94 3652.47 112.64 o 5 8 1 24696.63 24226.99 452.82 o 6 8 1 6478.58 6498.92 198.09 o 7 8 1 5157.38 4899.60 156.75 o 8 8 1 225.69 222.78 130.03 o -7 9 1 2519.29 2089.19 127.51 o -6 9 1 9383.45 9543.19 265.86 o -5 9 1 39555.04 38454.93 592.61 o -4 9 1 2600.56 2610.94 110.23 o -3 9 1 6991.74 7140.47 223.88 o -2 9 1 15.52 90.36 88.64 o -1 9 1 7632.49 8232.90 164.85 o 0 9 1 22001.04 23489.91 413.85 o 1 9 1 13602.09 13542.10 765.50 o 2 9 1 12905.67 12982.57 258.02 o 3 9 1 1539.55 1584.77 79.33 o 4 9 1 116.67 168.77 81.30 o 5 9 1 25537.06 24317.41 444.27 o 6 9 1 3762.01 3872.86 134.64 o 7 9 1 1914.43 1848.07 131.00 o 8 9 1 279.12 574.73 134.44 o -8 10 1 316.89 280.62 119.47 o -7 10 1 1389.72 1463.02 118.05 o -6 10 1 13831.60 13098.03 313.61 o -5 10 1 139.80 332.56 103.32 o -4 10 1 6179.01 6268.70 182.62 o -3 10 1 2088.79 2497.99 99.93 o -2 10 1 829.51 832.01 52.71 o -1 10 1 25276.10 26183.09 1506.68 o 0 10 1 140124.45 146634.11 2569.12 o 1 10 1 11461.41 11149.61 222.71 o 2 10 1 799.67 955.22 81.79 o 3 10 1 9358.59 8260.37 229.42 o 4 10 1 119.69 148.81 93.34 o 5 10 1 1110.99 957.90 107.77 o 6 10 1 17483.31 17344.33 313.72 o 7 10 1 5714.28 6016.12 166.49 o 8 10 1 531.93 724.49 132.39 o -8 11 1 413.67 500.19 123.29 o -7 11 1 3424.73 3132.02 138.13 o -6 11 1 7027.02 6874.79 195.19 o -5 11 1 230.74 187.86 105.38 o -4 11 1 29382.32 29576.78 616.03 o -3 11 1 1776.89 1851.17 102.84 o -2 11 1 80.61 -10.31 50.13 o -1 11 1 38428.75 39579.41 960.95 o 0 11 1 1974.07 1880.39 224.02 o 1 11 1 1265.64 1416.17 56.26 o 2 11 1 6402.20 7209.52 137.97 o 3 11 1 2.79 44.02 84.53 o 4 11 1 7079.37 6352.44 180.30 o 5 11 1 6238.34 6410.31 173.97 o 6 11 1 186.83 313.48 102.15 o 7 11 1 6079.12 6178.59 173.86 o 8 11 1 216.37 -34.93 135.31 o -8 12 1 63.98 -51.95 127.97 o -7 12 1 3940.76 4037.65 154.62 o -6 12 1 2759.36 2610.52 129.00 o -5 12 1 3559.69 3708.80 135.24 o -4 12 1 20594.31 20409.38 527.65 o -3 12 1 17334.28 17785.96 476.39 o -2 12 1 3.13 -12.45 49.92 o -1 12 1 5991.81 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