#------------------------------------------------------------------------------ #$Date: 2009-06-07 09:06:07 +0300 (Sun, 07 Jun 2009) $ #$Revision: 754 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2221799.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_2221799_Fobs loop_ _publ_author_name 'Yehye, Wagee A.' 'Ariffin, Azhar' 'Rahman, Noorsaadah Abdul' 'Ng, Seik Weng' _publ_section_title ; Dipyridinium 2,2'-dithiodinicotinate ; _journal_coeditor_code SI2170 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1068 _journal_volume 65 _journal_year 2009 _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 95.917 _cell_angle_gamma 90.000 _cell_length_a 7.9621 _cell_length_b 12.3354 _cell_length_c 21.5057 _exptl_crystal_F_000 968.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file si2170Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 276.98 _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 2 0 0 516.83 590.83 33.43 o 4 0 0 3824.21 3116.31 110.95 o 6 0 0 0.13 444.83 87.21 o 8 0 0 2177.29 2171.16 122.17 o 1 1 0 2164.62 2484.06 167.97 o 3 1 0 938.26 989.68 30.48 o 5 1 0 241.51 289.19 28.90 o 7 1 0 120.87 195.73 37.64 o 9 1 0 31.91 210.46 69.96 o 0 2 0 447.67 699.12 36.50 o 2 2 0 6819.29 2897.58 168.16 o 4 2 0 219.72 295.83 40.95 o 6 2 0 4.21 -12.15 21.62 o 8 2 0 673.15 825.02 70.59 o 1 3 0 57620.30 53726.13 1703.54 o 3 3 0 271.29 315.54 38.40 o 5 3 0 383.36 591.48 30.04 o 7 3 0 255.02 227.49 31.39 o 9 3 0 316.61 355.65 96.13 o 0 4 0 10168.78 8880.16 267.82 o 2 4 0 554.42 1181.55 397.76 o 4 4 0 3633.54 3763.43 743.03 o 6 4 0 81.27 200.51 27.94 o 8 4 0 6.76 34.79 57.27 o 1 5 0 1448.39 1086.00 41.38 o 3 5 0 4857.31 11060.12 545.07 o 5 5 0 1322.16 1482.73 70.56 o 7 5 0 139.19 195.26 40.47 o 0 6 0 2942.74 2497.59 85.68 o 2 6 0 77.00 82.24 23.47 o 4 6 0 247.52 228.44 59.22 o 6 6 0 1366.38 1470.31 259.83 o 8 6 0 94.15 139.38 89.52 o 3 7 0 124.14 141.40 24.87 o 5 7 0 1731.61 3307.08 123.77 o 7 7 0 193.56 151.27 42.40 o 0 8 0 237.28 261.62 45.70 o 2 8 0 595.59 695.04 49.45 o 4 8 0 122.34 162.52 39.32 o 6 8 0 139.34 106.42 43.77 o 1 9 0 4640.15 3943.97 116.22 o 3 9 0 2025.24 2448.88 148.99 o 5 9 0 1910.50 1598.42 99.09 o 7 9 0 54.25 180.01 51.31 o 0 10 0 3113.41 2851.56 185.45 o 2 10 0 357.74 394.42 59.43 o 4 10 0 51.08 84.04 31.67 o 6 10 0 93.48 104.56 40.05 o 1 11 0 664.97 1050.98 159.31 o 3 11 0 605.58 637.50 56.91 o 5 11 0 92.88 111.57 39.74 o 0 12 0 126.83 149.53 69.51 o 2 12 0 1336.58 1446.68 84.07 o 4 12 0 218.59 173.69 48.42 o 1 13 0 681.03 788.86 80.18 o 3 13 0 376.88 490.08 61.05 o 0 14 0 510.80 668.18 114.79 o 2 14 0 1052.51 994.36 124.17 o -7 1 1 50.76 50.03 29.12 o -5 1 1 263.60 284.21 26.01 o -3 1 1 365.26 377.36 23.32 o -1 1 1 12371.53 11197.60 400.38 o 1 1 1 22714.31 22999.75 1378.35 o 3 1 1 35.08 35.94 10.81 o 5 1 1 1170.32 1798.43 60.51 o 7 1 1 518.22 802.31 47.93 o 9 1 1 3202.29 2610.83 147.04 o -8 2 1 239.13 73.84 73.13 o -6 2 1 619.46 624.29 36.07 o -4 2 1 1727.86 1524.98 89.85 o -2 2 1 76717.89 75828.17 4634.46 o 0 2 1 2030.97 2141.65 51.96 o 2 2 1 23932.83 31166.73 3662.68 o 4 2 1 2448.79 2747.98 63.44 o 6 2 1 1059.14 1287.94 47.38 o 8 2 1 3120.18 2518.40 95.94 o -9 3 1 40.46 -15.60 76.83 o -7 3 1 21.94 9.39 26.98 o -5 3 1 98.36 67.74 20.08 o -3 3 1 382.39 593.51 44.89 o -1 3 1 15333.55 14075.05 574.53 o 1 3 1 12688.50 12554.10 818.33 o 3 3 1 3820.28 5588.25 435.78 o 5 3 1 42.08 301.03 23.72 o 7 3 1 1476.25 1661.89 75.93 o 9 3 1 235.23 48.04 65.11 o -8 4 1 1508.62 1373.85 107.22 o -6 4 1 704.30 853.78 117.35 o -4 4 1 1758.37 2093.25 205.85 o -2 4 1 734.29 889.72 68.35 o 0 4 1 2080.12 2159.80 66.26 o 2 4 1 1559.11 2883.53 276.91 o 4 4 1 922.78 1997.87 468.88 o 6 4 1 1389.40 1302.74 45.43 o 8 4 1 170.98 458.15 92.91 o -7 5 1 761.79 691.03 52.45 o -5 5 1 320.17 307.23 40.46 o -3 5 1 20612.93 16719.27 5830.36 o -1 5 1 8.77 14.18 27.53 o 1 5 1 215.39 324.65 51.91 o 3 5 1 344.86 432.44 42.96 o 5 5 1 1769.26 2852.97 218.92 o 7 5 1 225.40 334.97 49.77 o -8 6 1 44.82 78.64 47.46 o -6 6 1 57.52 111.78 39.99 o -4 6 1 288.16 361.43 35.00 o -2 6 1 768.26 808.55 67.07 o 0 6 1 1234.21 1175.01 35.69 o 2 6 1 213.62 176.13 32.45 o 4 6 1 841.65 725.51 134.41 o 6 6 1 3072.13 3033.91 268.00 o 8 6 1 34.99 211.23 96.75 o -7 7 1 427.97 422.17 56.31 o -5 7 1 965.57 1569.90 66.52 o -3 7 1 63.56 100.92 28.66 o -1 7 1 11499.77 9836.94 252.44 o 1 7 1 801.19 977.75 52.07 o 3 7 1 1429.26 1806.54 129.42 o 5 7 1 662.57 1339.95 80.42 o 7 7 1 686.27 1014.84 116.19 o -6 8 1 16.38 12.22 39.54 o -4 8 1 2638.96 2989.08 97.41 o -2 8 1 2832.54 2267.45 76.22 o 0 8 1 3286.18 3169.50 83.84 o 2 8 1 714.29 1000.31 48.31 o 4 8 1 428.26 1388.83 91.92 o 6 8 1 49.39 154.91 37.49 o -7 9 1 29.39 34.90 39.89 o -5 9 1 794.86 763.49 54.93 o -3 9 1 134.32 214.53 37.82 o -1 9 1 782.51 1150.89 95.01 o 1 9 1 153.54 297.06 79.62 o 3 9 1 146.92 246.73 34.03 o 5 9 1 153.86 471.19 40.82 o 7 9 1 9.62 173.39 62.81 o -6 10 1 531.38 494.03 52.59 o -4 10 1 43.04 -0.64 29.24 o -2 10 1 83.56 24.26 66.97 o 0 10 1 1001.01 1261.97 84.70 o 2 10 1 1609.45 1722.73 68.42 o 4 10 1 803.17 714.75 66.27 o 6 10 1 337.75 201.28 42.88 o -5 11 1 71.14 90.11 42.34 o -3 11 1 474.27 511.66 50.26 o -1 11 1 4009.37 3655.12 369.83 o 1 11 1 2273.67 2117.22 111.38 o 3 11 1 3.50 390.66 56.22 o 5 11 1 8.22 -12.73 36.30 o -4 12 1 270.64 281.64 58.54 o -2 12 1 1075.78 1290.83 80.24 o 0 12 1 1338.14 1297.83 92.51 o 2 12 1 94.13 142.21 55.86 o 4 12 1 227.26 187.33 43.38 o -3 13 1 529.24 573.34 64.35 o -1 13 1 1517.12 1592.45 110.67 o 1 13 1 95.47 154.02 57.29 o 3 13 1 9.09 12.80 43.37 o -2 14 1 136.43 209.10 52.37 o 0 14 1 676.74 573.35 153.99 o 2 14 1 264.22 266.43 65.90 o -8 0 2 771.06 754.49 79.46 o -6 0 2 486.49 670.16 52.07 o -4 0 2 573.50 328.22 36.52 o -2 0 2 16411.45 7071.53 385.70 o 0 0 2 15.85 19.35 8.44 o 2 0 2 7907.06 8138.54 767.83 o 4 0 2 1079.55 875.88 65.37 o 6 0 2 2875.02 2399.13 122.77 o 8 0 2 3963.10 3064.48 156.54 o -7 1 2 70.66 49.71 26.97 o -5 1 2 19.62 75.40 34.87 o -3 1 2 809.04 673.89 26.03 o -1 1 2 87.44 71.19 41.76 o 1 1 2 5307.63 5398.72 175.75 o 3 1 2 0.45 261.83 50.98 o 5 1 2 1321.21 2949.12 95.72 o 7 1 2 2622.81 2736.65 98.33 o 9 1 2 195.04 494.04 69.09 o -8 2 2 104.58 128.76 45.77 o -6 2 2 157.61 134.07 24.92 o -4 2 2 1338.27 1449.66 47.91 o -2 2 2 59494.88 57366.27 1724.46 o 0 2 2 291.10 345.95 19.58 o 2 2 2 2002.60 3246.28 529.31 o 4 2 2 20.44 43.96 16.22 o 6 2 2 411.17 263.42 34.76 o 8 2 2 141.19 270.31 45.91 o -9 3 2 84.47 25.31 76.95 o -7 3 2 953.16 947.34 67.90 o -5 3 2 123.34 135.84 32.58 o -3 3 2 30.32 168.38 27.33 o -1 3 2 9983.80 8845.94 258.05 o 1 3 2 16591.38 17346.87 1033.42 o 3 3 2 535.41 902.54 71.09 o 5 3 2 405.84 415.29 31.04 o 7 3 2 4000.30 3447.11 116.13 o 9 3 2 7.32 125.94 69.84 o -8 4 2 648.30 615.96 84.13 o -6 4 2 1395.69 1351.39 52.12 o -4 4 2 1525.36 2085.24 166.71 o -2 4 2 17246.81 16494.96 1071.50 o 0 4 2 1004.54 843.32 43.24 o 2 4 2 1305.58 1834.28 217.24 o 4 4 2 188.27 331.06 31.12 o 6 4 2 1759.36 2087.55 148.23 o 8 4 2 469.56 304.21 101.73 o -7 5 2 82.26 105.41 35.57 o -5 5 2 0.47 86.12 27.14 o -3 5 2 37613.21 33828.02 1036.41 o -1 5 2 5577.94 4856.25 129.36 o 1 5 2 5760.34 5227.01 177.95 o 3 5 2 5.55 197.80 43.77 o 5 5 2 337.88 490.63 42.29 o 7 5 2 400.39 683.61 83.41 o -8 6 2 5.27 15.89 38.14 o -6 6 2 186.09 230.88 45.57 o -4 6 2 2347.90 2060.88 149.93 o -2 6 2 1817.04 1807.49 62.07 o 0 6 2 3752.31 3730.67 93.05 o 2 6 2 3613.06 4015.77 235.69 o 4 6 2 125.26 106.44 30.11 o 6 6 2 1254.01 1267.02 61.67 o 8 6 2 1055.12 1059.09 147.18 o -7 7 2 102.22 108.34 46.15 o -5 7 2 4250.26 4164.10 128.57 o -3 7 2 18.84 18.74 28.64 o -1 7 2 3394.79 3174.76 94.17 o 1 7 2 398.54 566.97 48.32 o 3 7 2 1412.57 1332.92 90.07 o 5 7 2 758.30 1082.05 55.65 o 7 7 2 14.22 211.59 60.65 o -6 8 2 23.85 12.95 51.28 o -4 8 2 329.48 429.96 36.26 o -2 8 2 3584.72 3142.00 97.08 o 0 8 2 4372.60 3983.40 113.51 o 2 8 2 710.53 669.69 34.58 o 4 8 2 4009.95 4156.28 289.64 o 6 8 2 364.73 432.16 42.83 o -7 9 2 506.12 521.93 104.81 o -5 9 2 104.99 255.17 41.12 o -3 9 2 4591.70 4064.74 123.49 o -1 9 2 2642.85 2260.30 77.44 o 1 9 2 2631.33 2202.62 74.96 o 3 9 2 528.30 928.15 73.05 o 5 9 2 2.76 -41.99 27.99 o 7 9 2 650.51 539.20 126.61 o -6 10 2 648.88 519.50 57.38 o -4 10 2 156.17 165.20 38.99 o -2 10 2 1670.89 1834.20 154.80 o 0 10 2 120.16 121.89 44.85 o 2 10 2 2877.44 2688.10 141.56 o 4 10 2 158.09 131.58 33.74 o 6 10 2 191.76 325.90 50.59 o -5 11 2 247.98 177.50 43.15 o -3 11 2 811.51 861.51 58.02 o -1 11 2 39.43 284.99 82.90 o 1 11 2 61.62 136.63 45.78 o 3 11 2 4287.91 3399.69 196.93 o 5 11 2 4.09 268.57 71.34 o -4 12 2 80.77 63.87 45.93 o -2 12 2 278.56 270.65 57.46 o 0 12 2 872.91 991.11 83.30 o 2 12 2 1036.38 1158.81 92.08 o 4 12 2 57.30 27.16 37.92 o -3 13 2 813.58 823.88 72.70 o -1 13 2 848.01 1168.99 79.17 o 1 13 2 104.01 107.89 81.27 o 3 13 2 0.01 67.17 41.79 o -2 14 2 720.82 912.77 77.46 o 0 14 2 819.61 900.95 88.44 o 2 14 2 126.89 74.22 64.83 o -7 1 3 147.77 165.68 35.25 o -5 1 3 249.60 269.79 26.45 o -3 1 3 290.99 267.65 21.50 o -1 1 3 9251.80 7719.04 276.79 o 1 1 3 4938.14 5299.35 231.07 o 3 1 3 1464.60 2380.39 94.18 o 5 1 3 221.54 945.80 69.19 o 7 1 3 11.40 57.82 35.55 o 9 1 3 764.10 912.20 71.84 o -8 2 3 729.62 626.45 62.42 o -6 2 3 0.72 38.18 21.38 o -4 2 3 13807.13 11630.82 322.51 o -2 2 3 10231.25 9733.05 284.73 o 0 2 3 822.30 620.06 44.07 o 2 2 3 282.06 393.18 19.82 o 4 2 3 477.09 650.33 111.47 o 6 2 3 1115.64 1241.38 52.39 o 8 2 3 1244.67 1179.17 73.25 o -9 3 3 72.30 25.46 89.08 o -7 3 3 322.58 414.52 51.51 o -5 3 3 1726.34 1325.79 47.23 o -3 3 3 14340.95 14383.67 594.74 o -1 3 3 25543.59 21822.83 621.86 o 1 3 3 447.83 515.08 33.66 o 3 3 3 235.95 1121.09 45.71 o 5 3 3 1516.24 1420.75 87.87 o 7 3 3 1914.26 2280.01 88.06 o 9 3 3 352.44 286.72 125.29 o -8 4 3 494.05 430.08 85.61 o -6 4 3 806.73 898.17 98.16 o -4 4 3 8944.53 8747.49 324.68 o -2 4 3 1514.44 2000.35 322.14 o 0 4 3 339.88 340.06 22.62 o 2 4 3 3334.90 4769.17 215.47 o 4 4 3 431.42 865.78 244.19 o 6 4 3 4339.17 3919.13 103.95 o 8 4 3 41.07 226.98 69.83 o -7 5 3 114.83 141.23 38.02 o -5 5 3 138.86 440.21 45.40 o -3 5 3 918.24 1462.55 140.12 o -1 5 3 1667.76 1639.79 93.77 o 1 5 3 164.98 205.67 19.75 o 3 5 3 286.06 489.54 45.84 o 5 5 3 1720.30 2399.38 148.06 o 7 5 3 70.15 251.90 46.00 o -8 6 3 57.19 13.99 39.66 o -6 6 3 325.44 284.41 48.13 o -4 6 3 7661.55 6659.71 417.08 o -2 6 3 9245.45 8495.25 257.68 o 0 6 3 3641.38 3129.29 90.25 o 2 6 3 114.75 103.35 22.35 o 4 6 3 1577.59 1533.73 113.30 o 6 6 3 778.76 1155.24 106.45 o 8 6 3 872.11 669.17 124.95 o -7 7 3 385.31 423.95 57.84 o -5 7 3 9698.54 8953.87 281.99 o -3 7 3 3362.25 3256.29 117.01 o -1 7 3 1993.03 1676.57 59.32 o 1 7 3 288.80 238.11 23.66 o 3 7 3 29.02 21.60 39.09 o 5 7 3 1028.18 1254.15 57.16 o 7 7 3 2964.97 3768.87 260.20 o -6 8 3 119.13 143.67 46.61 o -4 8 3 902.02 1383.43 135.74 o -2 8 3 698.54 772.60 47.40 o 0 8 3 897.17 872.47 66.28 o 2 8 3 11.19 23.28 23.76 o 4 8 3 3553.43 3426.16 303.45 o 6 8 3 891.06 1014.37 95.24 o -7 9 3 135.04 195.12 52.54 o -5 9 3 266.36 471.77 57.68 o -3 9 3 17.91 596.30 391.93 o -1 9 3 0.51 89.51 26.23 o 1 9 3 338.21 303.38 40.18 o 3 9 3 2441.24 2498.42 86.17 o 5 9 3 249.50 434.33 43.88 o 7 9 3 20.55 23.03 84.49 o -6 10 3 1034.50 922.82 64.38 o -4 10 3 391.03 457.05 46.75 o -2 10 3 2020.32 2008.23 76.39 o 0 10 3 78.60 126.83 37.03 o 2 10 3 778.90 1099.38 67.26 o 4 10 3 44.17 10.36 32.09 o 6 10 3 1008.66 1062.47 93.94 o -5 11 3 297.94 319.38 47.58 o -3 11 3 1418.57 1374.61 68.28 o -1 11 3 1370.68 1328.26 76.51 o 1 11 3 55.17 160.22 63.08 o 3 11 3 1330.27 1372.55 71.31 o 5 11 3 766.34 742.07 62.00 o -4 12 3 841.38 920.24 74.46 o -2 12 3 1194.41 1096.17 75.17 o 0 12 3 1641.96 1645.20 99.59 o 2 12 3 179.05 188.16 57.58 o 4 12 3 169.08 144.15 40.53 o -3 13 3 258.46 330.88 57.29 o -1 13 3 0.38 13.52 39.88 o 1 13 3 335.63 532.88 166.34 o 3 13 3 77.95 98.09 48.91 o -2 14 3 90.83 132.53 49.37 o 0 14 3 509.49 516.69 75.61 o 2 14 3 84.21 247.17 62.70 o -8 0 4 207.28 45.13 78.82 o -6 0 4 6115.90 4878.06 345.71 o -4 0 4 2446.49 1801.29 70.11 o -2 0 4 5026.99 3848.84 221.46 o 0 0 4 10910.00 12496.56 456.91 o 2 0 4 5450.58 5940.45 294.09 o 4 0 4 386.22 226.78 41.96 o 6 0 4 67.58 108.90 51.72 o 8 0 4 103.57 95.35 61.40 o -9 1 4 54.67 214.17 106.15 o -7 1 4 588.65 493.18 44.69 o -5 1 4 4437.69 4204.25 101.29 o -3 1 4 2836.73 2498.13 65.77 o -1 1 4 11794.63 9827.37 291.65 o 1 1 4 1017.21 1218.62 57.24 o 3 1 4 8195.96 8492.43 329.58 o 5 1 4 3213.29 3134.65 87.54 o 7 1 4 1090.73 1311.59 73.56 o 9 1 4 22.14 124.98 49.60 o -8 2 4 130.68 93.68 42.84 o -6 2 4 134.98 34.34 25.59 o -4 2 4 14.23 5.84 14.50 o -2 2 4 146.84 192.38 20.80 o 0 2 4 2020.73 2136.76 54.16 o 2 2 4 1329.56 1329.01 83.75 o 4 2 4 3997.53 4029.24 209.12 o 6 2 4 260.90 344.70 33.97 o 8 2 4 142.07 268.75 48.54 o -9 3 4 37.64 -37.14 58.00 o -7 3 4 92.59 54.62 39.06 o -5 3 4 1281.25 1102.28 42.96 o -3 3 4 1509.02 1460.51 74.54 o -1 3 4 0.18 14.37 16.90 o 1 3 4 698.17 703.13 30.71 o 3 3 4 956.92 1211.41 91.30 o 5 3 4 0.17 143.99 22.87 o 7 3 4 81.92 106.73 55.07 o -8 4 4 12.56 128.32 45.27 o -6 4 4 1991.74 1495.62 74.20 o -4 4 4 22.18 20.12 22.83 o -2 4 4 16572.27 14317.68 416.39 o 0 4 4 555.15 690.51 30.99 o 2 4 4 4254.35 4924.41 416.45 o 4 4 4 353.71 502.07 29.06 o 6 4 4 5300.72 4914.29 198.57 o 8 4 4 135.45 240.57 49.09 o -7 5 4 0.55 32.35 39.70 o -5 5 4 4698.17 4638.83 198.02 o -3 5 4 2386.62 1873.15 64.13 o -1 5 4 816.98 806.75 78.43 o 1 5 4 61.60 87.77 20.63 o 3 5 4 1686.76 1860.65 182.48 o 5 5 4 8197.36 7845.97 601.08 o 7 5 4 1495.22 1445.60 74.93 o -8 6 4 46.92 28.98 40.17 o -6 6 4 1450.49 1614.76 103.23 o -4 6 4 1389.86 1478.19 84.38 o -2 6 4 376.99 436.04 39.09 o 0 6 4 1664.48 1692.76 57.24 o 2 6 4 90.39 69.09 30.41 o 4 6 4 2487.09 2436.83 199.80 o 6 6 4 289.25 375.41 62.86 o 8 6 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