#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/98/2209878.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_2209878_Fobs loop_ _publ_author_name 'Liu, Guang-Xiang' 'Wang, Peng-Fei' 'Chen, You-Cun' 'Ren, Xiao-Ming' _publ_section_title ; 1-(4-Iodobenzyl)pyridinium bis(benzene-1,2-dithiolato)nickelate(III) ; _journal_coeditor_code HK2070 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1746 _journal_page_last m1748 _journal_volume 62 _journal_year 2006 _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 92.408 _cell_angle_gamma 90.000 _cell_length_a 16.0187 _cell_length_b 8.5003 _cell_length_c 17.6621 _exptl_crystal_F_000 1260.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file hk2070Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' aa in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 340.36 _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 2 0 0 20584.90 22740.49 1056.62 o 3 0 0 24521.04 26977.79 1254.87 o 4 0 0 12085.25 12672.24 597.66 o 5 0 0 19279.48 19453.95 913.31 o 6 0 0 17248.00 17745.42 837.62 o 7 0 0 700.37 618.39 49.19 o 8 0 0 4060.51 4130.38 216.46 o 9 0 0 7112.50 6753.26 340.76 o 10 0 0 29255.19 29383.62 1388.74 o 11 0 0 3922.53 3908.62 216.00 o 12 0 0 2367.17 2198.66 97.00 o 13 0 0 1926.85 1707.95 82.01 o 14 0 0 1285.64 1146.59 95.62 o 15 0 0 3821.79 3601.50 215.77 o 16 0 0 2.68 43.43 29.38 o 17 0 0 818.66 976.78 102.18 o 18 0 0 3942.72 3902.86 243.53 o 19 0 0 1132.89 1192.44 127.64 o 1 1 0 1571.32 1573.78 77.24 o 2 1 0 1852.25 2019.17 59.72 o 3 1 0 13127.78 14336.28 475.06 o 4 1 0 962.73 982.58 29.18 o 5 1 0 6014.13 6513.54 183.28 o 6 1 0 2714.55 2773.75 85.66 o 7 1 0 4712.92 4527.52 164.63 o 8 1 0 7487.52 7436.04 213.10 o 9 1 0 2047.80 2009.22 69.03 o 10 1 0 1.11 6.41 11.26 o 11 1 0 129.78 145.21 20.01 o 12 1 0 59.37 54.29 36.81 o 13 1 0 3874.85 3677.54 150.49 o 14 1 0 256.40 259.55 29.38 o 15 1 0 2.10 7.11 15.97 o 16 1 0 704.77 573.25 54.81 o 17 1 0 245.97 273.42 39.58 o 18 1 0 170.52 178.08 57.48 o 0 2 0 51603.58 54592.51 2532.44 o 1 2 0 815.44 751.20 28.81 o 2 2 0 3996.34 4219.05 151.48 o 3 2 0 321.22 309.11 19.64 o 4 2 0 163.85 214.00 17.24 o 5 2 0 770.17 563.64 27.38 o 6 2 0 1124.78 1161.47 35.74 o 7 2 0 1185.60 1223.16 44.83 o 8 2 0 7085.76 6738.12 168.38 o 9 2 0 1272.40 1122.30 39.08 o 10 2 0 11847.61 11175.76 390.23 o 11 2 0 601.67 624.01 47.00 o 12 2 0 54.34 7.66 24.42 o 13 2 0 25.55 31.49 20.04 o 14 2 0 54.93 82.14 25.34 o 15 2 0 130.11 146.20 24.37 o 16 2 0 11.79 72.09 20.98 o 17 2 0 1.76 36.82 19.94 o 18 2 0 466.65 544.69 61.84 o 1 3 0 8771.88 8942.46 249.55 o 2 3 0 20413.91 20712.02 562.97 o 3 3 0 10607.36 10976.39 410.87 o 4 3 0 9775.55 9808.46 276.06 o 5 3 0 7027.21 7407.66 213.12 o 6 3 0 17.18 14.95 13.41 o 7 3 0 7454.12 7365.22 214.19 o 8 3 0 10605.96 10084.13 287.81 o 9 3 0 1486.37 1493.50 64.66 o 10 3 0 561.43 594.65 38.83 o 11 3 0 16.77 50.24 15.93 o 12 3 0 1993.26 1768.23 87.65 o 13 3 0 4638.43 4412.38 178.27 o 14 3 0 793.17 729.30 59.86 o 15 3 0 477.06 542.49 81.22 o 16 3 0 770.70 674.54 49.19 o 17 3 0 106.94 170.92 28.58 o 18 3 0 417.77 446.03 44.78 o 0 4 0 458.20 508.38 50.46 o 1 4 0 7216.06 7442.95 213.63 o 2 4 0 7145.26 7261.46 209.44 o 3 4 0 3156.80 3140.66 100.97 o 4 4 0 3090.78 3114.66 85.08 o 5 4 0 145.42 188.26 23.26 o 6 4 0 10022.04 9633.01 277.14 o 7 4 0 5954.70 5711.41 173.75 o 8 4 0 7366.09 7125.30 212.94 o 9 4 0 214.32 228.00 27.44 o 10 4 0 531.48 534.94 38.41 o 11 4 0 4927.40 5092.87 162.67 o 12 4 0 3238.22 2946.52 106.50 o 13 4 0 19.46 21.55 18.22 o 14 4 0 322.48 418.48 48.20 o 15 4 0 64.45 124.74 31.97 o 16 4 0 932.11 906.28 114.88 o 17 4 0 28.83 92.86 25.26 o 1 5 0 747.38 803.91 41.40 o 2 5 0 610.57 524.38 34.25 o 3 5 0 286.75 315.52 36.14 o 4 5 0 208.82 227.93 26.39 o 5 5 0 859.20 932.66 49.62 o 6 5 0 3316.38 3212.87 110.35 o 7 5 0 85.80 120.20 24.86 o 8 5 0 822.96 742.57 45.86 o 9 5 0 157.09 132.19 24.01 o 10 5 0 1011.44 989.39 64.88 o 11 5 0 985.60 967.30 55.40 o 12 5 0 545.51 591.77 46.08 o 13 5 0 1050.95 1090.63 61.67 o 14 5 0 77.27 101.72 24.29 o 15 5 0 163.32 190.71 41.70 o 16 5 0 165.53 256.76 34.98 o 0 6 0 0.58 0.00 33.06 o 1 6 0 4275.53 3948.86 271.83 o 2 6 0 4084.97 3824.93 126.49 o 3 6 0 2524.85 2265.79 85.56 o 4 6 0 90.65 111.16 24.61 o 5 6 0 13.83 34.20 22.49 o 6 6 0 3312.13 3031.81 173.05 o 7 6 0 273.47 221.58 29.96 o 8 6 0 397.92 425.93 38.11 o 9 6 0 459.63 498.40 41.86 o 10 6 0 132.66 93.85 32.55 o 11 6 0 218.87 345.31 37.18 o 12 6 0 1339.46 1229.95 67.03 o 13 6 0 2.07 0.00 18.58 o 14 6 0 66.34 135.40 27.25 o 15 6 0 29.02 60.44 23.15 o 1 7 0 3257.93 3161.99 180.84 o 2 7 0 248.38 225.19 30.98 o 3 7 0 3111.26 3025.68 115.14 o 4 7 0 1850.76 1607.23 134.21 o 5 7 0 21.99 45.87 20.10 o 6 7 0 1011.32 1103.20 61.41 o 7 7 0 570.72 700.75 50.39 o 8 7 0 77.85 111.59 25.44 o 9 7 0 642.21 681.12 69.04 o 10 7 0 5.39 57.34 21.18 o 11 7 0 7.99 38.35 24.23 o 12 7 0 7.08 45.76 26.59 o 13 7 0 425.67 524.79 60.11 o 0 8 0 443.70 482.11 52.57 o 1 8 0 177.21 155.55 39.02 o 2 8 0 1186.49 1190.94 86.18 o 3 8 0 487.67 455.78 41.47 o 4 8 0 150.94 183.15 30.01 o 5 8 0 1487.73 1410.26 89.63 o 6 8 0 1.53 0.00 46.71 o 7 8 0 40.67 147.54 33.68 o 8 8 0 67.25 91.60 30.57 o 9 8 0 0.15 78.18 29.76 o 10 8 0 3.24 65.98 30.43 o 11 8 0 48.72 39.74 29.03 o 1 9 0 42.68 14.53 29.28 o 2 9 0 352.37 410.35 54.07 o 3 9 0 769.54 776.56 71.09 o 4 9 0 256.83 326.83 38.58 o 5 9 0 7.41 70.69 31.64 o 6 9 0 387.26 455.72 64.86 o 7 9 0 1.42 102.47 36.24 o 8 9 0 42.64 38.10 25.33 o -18 1 1 238.83 217.73 41.79 o -17 1 1 67.22 67.99 41.82 o -16 1 1 679.79 677.92 59.54 o -15 1 1 869.06 921.18 143.94 o -14 1 1 839.38 737.72 57.51 o -13 1 1 1921.83 1671.20 83.37 o -12 1 1 1350.77 1252.75 66.35 o -11 1 1 3119.41 3113.03 128.20 o -10 1 1 1469.48 1331.64 66.83 o -9 1 1 10266.47 10019.84 349.13 o -8 1 1 46.59 36.35 15.96 o -7 1 1 8766.62 8451.21 238.88 o -6 1 1 12622.75 13098.61 360.62 o -5 1 1 2358.67 2478.03 77.75 o -4 1 1 3342.49 3450.90 101.41 o -3 1 1 15264.96 15217.69 412.14 o -2 1 1 39622.92 40147.89 1072.47 o -1 1 1 38248.01 41606.16 1111.13 o 0 1 1 6654.09 8138.65 224.07 o 1 1 1 2690.29 3042.50 86.21 o 2 1 1 6026.16 7199.63 240.06 o 3 1 1 30862.60 34116.75 919.29 o 4 1 1 14877.24 16033.61 377.55 o 5 1 1 8731.44 9540.88 264.44 o 6 1 1 4171.47 4117.34 120.42 o 7 1 1 8561.83 8674.48 244.36 o 8 1 1 24025.78 23566.38 646.02 o 9 1 1 3790.48 3654.19 112.94 o 10 1 1 644.84 565.36 31.96 o 11 1 1 6428.58 6465.63 167.42 o 12 1 1 7.04 12.22 16.42 o 13 1 1 10534.48 10158.95 297.63 o 14 1 1 912.45 844.21 48.12 o 15 1 1 44.34 72.98 19.85 o 16 1 1 902.15 878.69 65.57 o 17 1 1 17.21 7.11 19.72 o 18 1 1 2281.10 2300.67 142.91 o -18 2 1 36.48 33.54 29.60 o -17 2 1 413.49 434.81 41.74 o -16 2 1 42.06 84.27 25.82 o -15 2 1 2484.05 2319.18 111.26 o -14 2 1 3124.44 2933.03 130.45 o -13 2 1 1251.12 1158.10 80.52 o -12 2 1 2341.80 2274.21 102.88 o -11 2 1 4921.56 4575.93 177.58 o -10 2 1 3139.90 3165.95 105.47 o -9 2 1 5910.55 6088.80 155.56 o -8 2 1 3.08 31.34 23.61 o -7 2 1 4781.65 4725.94 128.20 o -6 2 1 8962.73 8454.04 239.52 o -5 2 1 8017.38 8242.70 232.36 o -4 2 1 8990.37 8981.60 251.18 o -3 2 1 20845.75 21552.41 583.51 o -2 2 1 10005.22 10375.01 247.14 o -1 2 1 5621.43 5811.06 141.26 o 0 2 1 83770.55 88657.51 4103.31 o 1 2 1 21189.14 22567.78 606.81 o 2 2 1 5832.32 5850.23 142.06 o 3 2 1 5245.44 5191.31 180.68 o 4 2 1 1486.47 1329.02 46.56 o 5 2 1 27760.32 29068.49 681.43 o 6 2 1 9067.21 9012.60 218.05 o 7 2 1 3757.60 3548.24 92.83 o 8 2 1 732.75 638.17 39.04 o 9 2 1 371.28 405.17 24.82 o 10 2 1 2023.99 2104.33 137.72 o 11 2 1 8039.08 7786.03 281.18 o 12 2 1 2792.67 2551.79 96.02 o 13 2 1 512.54 453.12 35.69 o 14 2 1 119.21 116.67 21.36 o 15 2 1 188.31 196.24 27.82 o 16 2 1 1502.16 1444.29 66.57 o 17 2 1 191.86 232.35 30.57 o 18 2 1 259.58 335.47 48.05 o -18 3 1 282.41 378.24 41.37 o -17 3 1 355.17 403.18 58.16 o -16 3 1 187.85 205.57 36.43 o -15 3 1 7.46 0.00 19.11 o -14 3 1 0.33 12.78 20.06 o -13 3 1 1822.85 1614.12 85.00 o -12 3 1 169.09 186.33 25.22 o -11 3 1 5492.49 5232.56 192.66 o -10 3 1 5560.40 5088.89 195.10 o -9 3 1 2292.53 2282.23 82.83 o -8 3 1 28297.55 28161.82 769.05 o -7 3 1 66.19 52.58 16.01 o -6 3 1 36.91 97.22 17.60 o -5 3 1 61.34 132.33 18.56 o -4 3 1 764.17 800.23 36.92 o -3 3 1 76.26 98.18 18.32 o -2 3 1 2939.16 3128.57 82.06 o -1 3 1 203.62 241.98 18.47 o 0 3 1 2906.28 2873.68 107.36 o 1 3 1 603.43 582.03 33.24 o 2 3 1 1573.67 1519.00 52.71 o 3 3 1 5.50 29.13 11.59 o 4 3 1 197.92 206.43 20.05 o 5 3 1 3994.38 3829.59 135.33 o 6 3 1 1225.77 1180.37 47.95 o 7 3 1 4607.52 4565.87 139.20 o 8 3 1 4307.25 3994.36 125.03 o 9 3 1 914.98 915.66 60.57 o 10 3 1 7594.11 7678.13 266.58 o 11 3 1 3136.83 2874.34 152.12 o 12 3 1 25.91 45.55 20.94 o 13 3 1 5.24 21.19 17.16 o 14 3 1 52.21 23.66 26.78 o 15 3 1 7.21 0.00 14.91 o 16 3 1 288.13 305.65 35.45 o 17 3 1 8.42 33.88 21.14 o 18 3 1 44.40 99.72 30.15 o -17 4 1 63.08 103.41 30.70 o -16 4 1 111.03 139.40 34.37 o -15 4 1 262.49 332.00 73.50 o -14 4 1 403.39 376.95 46.12 o -13 4 1 402.38 440.28 39.82 o -12 4 1 998.79 929.71 103.03 o -11 4 1 2856.87 2730.03 99.42 o -10 4 1 3.74 1.27 14.23 o -9 4 1 1748.87 1534.87 127.41 o -8 4 1 10.84 0.00 15.67 o -7 4 1 1225.77 1283.34 56.36 o -6 4 1 15.30 36.36 16.65 o -5 4 1 8117.74 7930.58 231.77 o -4 4 1 4685.92 4605.31 120.13 o -3 4 1 1932.97 1860.48 55.32 o -2 4 1 270.68 235.38 27.15 o -1 4 1 3446.24 3257.70 102.67 o 0 4 1 1382.55 1276.72 60.38 o 1 4 1 3039.41 2815.19 90.28 o 2 4 1 99.23 99.79 16.97 o 3 4 1 294.07 371.07 31.61 o 4 4 1 3.69 20.62 14.50 o 5 4 1 292.98 216.61 34.47 o 6 4 1 5749.51 5451.55 164.98 o 7 4 1 457.01 481.20 38.78 o 8 4 1 2745.95 2867.42 98.44 o 9 4 1 227.43 238.48 41.30 o 10 4 1 2965.43 3080.75 106.63 o 11 4 1 84.45 103.67 21.28 o 12 4 1 81.13 66.28 28.56 o 13 4 1 3055.46 2750.92 125.07 o 14 4 1 0.00 1.61 17.19 o 15 4 1 5.45 32.76 18.19 o 16 4 1 325.04 443.93 60.45 o 17 4 1 8.41 23.86 21.42 o -16 5 1 283.93 217.50 40.00 o -15 5 1 11.51 9.88 19.57 o -14 5 1 676.16 795.13 73.26 o -13 5 1 2247.80 2214.81 90.41 o -12 5 1 220.94 353.83 49.65 o -11 5 1 74.60 56.38 20.52 o -10 5 1 319.87 299.83 33.10 o -9 5 1 3.34 13.00 16.87 o -8 5 1 12755.58 12510.68 442.43 o -7 5 1 1901.15 1867.22 75.76 o -6 5 1 1215.10 1139.33 56.37 o -5 5 1 591.89 570.04 47.81 o -4 5 1 649.79 696.94 42.08 o -3 5 1 14476.19 14402.64 349.77 o -2 5 1 1886.50 1777.84 57.02 o -1 5 1 775.20 807.14 42.28 o 0 5 1 4038.94 3954.92 124.52 o 1 5 1 5719.90 5718.27 238.22 o 2 5 1 6290.57 6104.96 182.15 o 3 5 1 313.07 309.53 44.29 o 4 5 1 4990.89 4720.18 147.91 o 5 5 1 2432.05 2288.15 83.93 o 6 5 1 1531.90 1467.25 62.29 o 7 5 1 6121.37 5649.63 350.44 o 8 5 1 12.24 36.16 18.23 o 9 5 1 1804.56 1630.34 68.61 o 10 5 1 5507.21 5121.89 164.16 o 11 5 1 1040.22 1239.72 61.32 o 12 5 1 922.96 1089.92 59.72 o 13 5 1 258.43 294.73 29.26 o 14 5 1 198.23 215.79 30.03 o 15 5 1 462.32 478.49 44.16 o 16 5 1 105.88 150.33 29.09 o -15 6 1 116.92 224.26 35.68 o -14 6 1 9.51 40.32 35.11 o -13 6 1 362.77 313.27 36.73 o -12 6 1 44.56 61.64 22.74 o -11 6 1 354.04 419.01 43.25 o -10 6 1 800.18 777.98 52.61 o -9 6 1 135.76 172.11 28.19 o -8 6 1 863.03 893.61 55.66 o -7 6 1 246.33 247.49 39.25 o -6 6 1 4968.67 4386.94 146.39 o -5 6 1 42.63 54.89 22.62 o -4 6 1 0.96 0.00 18.32 o -3 6 1 88.99 177.66 26.18 o -2 6 1 2107.91 2028.51 66.04 o -1 6 1 146.25 190.63 20.98 o 0 6 1 4141.63 4062.43 114.79 o 1 6 1 5.17 19.73 18.91 o 2 6 1 648.37 626.31 61.98 o 3 6 1 224.68 251.79 29.92 o 4 6 1 548.52 594.11 45.18 o 5 6 1 1368.23 1357.58 78.19 o 6 6 1 8.15 0.00 22.71 o 7 6 1 69.95 62.93 20.73 o 8 6 1 450.11 381.57 36.16 o 9 6 1 65.86 45.63 20.42 o 10 6 1 0.46 14.19 20.06 o 11 6 1 1034.92 1059.73 60.42 o 12 6 1 1000.39 1061.83 54.38 o 13 6 1 243.33 378.78 34.39 o 14 6 1 213.68 292.55 36.86 o 15 6 1 0.24 42.43 44.12 o -13 7 1 114.45 207.75 34.82 o -12 7 1 15.13 60.85 22.90 o -11 7 1 6.70 68.82 23.77 o -10 7 1 4.87 8.37 20.50 o -9 7 1 2.48 56.74 24.26 o -8 7 1 436.07 528.90 50.28 o -7 7 1 0.09 35.25 21.17 o -6 7 1 184.52 217.84 30.77 o -5 7 1 1295.71 1176.35 90.08 o -4 7 1 3.62 0.00 15.85 o -3 7 1 4069.15 3729.13 165.36 o -2 7 1 235.72 278.90 33.24 o -1 7 1 116.16 124.68 23.38 o 0 7 1 2720.17 2470.16 71.63 o 1 7 1 45.43 50.18 18.60 o 2 7 1 380.87 428.72 38.43 o 3 7 1 201.72 238.35 31.43 o 4 7 1 104.31 127.26 24.65 o 5 7 1 840.89 833.40 61.54 o 6 7 1 448.09 545.00 45.72 o 7 7 1 485.15 454.56 40.37 o 8 7 1 88.97 157.80 33.76 o 9 7 1 375.77 448.25 51.14 o 10 7 1 403.09 444.03 69.29 o 11 7 1 90.58 121.86 42.47 o 12 7 1 71.58 98.67 26.89 o 13 7 1 300.43 356.48 43.14 o -11 8 1 35.77 52.87 32.28 o -10 8 1 173.23 261.38 43.41 o -9 8 1 155.88 228.27 34.68 o -8 8 1 141.04 196.46 35.39 o -7 8 1 8.56 45.43 24.19 o -6 8 1 1011.16 1061.76 80.53 o -5 8 1 119.46 169.73 30.45 o -4 8 1 137.12 122.49 41.25 o -3 8 1 18.14 0.00 20.59 o -2 8 1 409.50 387.12 39.37 o -1 8 1 573.83 610.34 40.55 o 0 8 1 574.73 669.83 66.69 o 1 8 1 66.47 115.44 21.52 o 2 8 1 3270.88 2863.46 106.37 o 3 8 1 950.34 1028.17 58.61 o 4 8 1 443.77 529.74 44.13 o 5 8 1 0.78 11.39 22.53 o 6 8 1 117.37 115.94 25.30 o 7 8 1 1.55 46.75 20.69 o 8 8 1 733.22 700.79 52.83 o 9 8 1 165.74 240.11 43.55 o 10 8 1 230.64 265.67 35.81 o 11 8 1 22.06 105.71 43.52 o -8 9 1 15.18 65.14 34.41 o -7 9 1 219.82 287.81 47.72 o -6 9 1 203.31 318.06 46.82 o -5 9 1 766.30 721.27 100.11 o -4 9 1 14.44 99.53 46.08 o -3 9 1 31.54 94.36 36.51 o -2 9 1 341.59 388.36 52.37 o -1 9 1 117.07 145.52 42.85 o 0 9 1 6.47 77.65 40.72 o 1 9 1 395.27 426.54 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