#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/73/2217398.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_2217398_Fobs loop_ _publ_author_name 'Cao, Lili' 'Englert, Ulli' 'Li, Qi' _publ_section_title ; Bis(4-chloropyridinium) tetrachloridonickelate(II) ; _journal_coeditor_code AT2533 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m377 _journal_volume 64 _journal_year 2008 _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 100.526 _cell_angle_gamma 90.000 _cell_length_a 16.5130 _cell_length_b 7.2862 _cell_length_c 13.9484 _exptl_crystal_F_000 856.00 _reflns_d_resolution_high 0.7491 _[local]_cod_data_source_file at2533Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' (C5H4NCl)2.NiCl4 li99 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 283.18 _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 3897.15 4789.25 151.48 o 4 0 0 2125.44 2669.46 95.50 o 6 0 0 38436.53 30891.31 770.82 o 8 0 0 1059.99 1092.24 45.02 o 10 0 0 8637.55 8765.54 344.03 o 12 0 0 18048.46 17858.66 452.36 o 14 0 0 3890.44 3762.29 155.49 o 16 0 0 776.34 699.34 45.34 o 18 0 0 14.67 11.22 11.48 o 20 0 0 3.88 10.78 13.38 o 1 1 0 9551.36 11071.95 159.62 o 3 1 0 28510.85 27180.11 978.56 o 5 1 0 2062.46 2384.26 43.65 o 7 1 0 270.71 404.95 10.41 o 9 1 0 5212.01 5023.61 111.10 o 11 1 0 1188.09 1250.88 44.56 o 13 1 0 8440.60 8388.08 181.35 o 15 1 0 269.41 280.88 14.57 o 17 1 0 1198.87 1200.21 99.31 o 19 1 0 2.10 5.33 7.93 o 21 1 0 326.98 350.93 26.41 o 0 2 0 1950.52 2636.57 59.75 o 2 2 0 22616.29 19580.84 306.83 o 4 2 0 57318.20 48003.82 970.98 o 6 2 0 14937.24 15184.77 384.20 o 8 2 0 15154.73 14314.76 363.98 o 10 2 0 27.70 18.18 5.22 o 12 2 0 18.25 5.95 5.41 o 14 2 0 131.69 177.78 12.26 o 16 2 0 1326.46 1315.23 38.76 o 18 2 0 880.07 875.04 39.53 o 20 2 0 314.75 295.15 24.32 o 1 3 0 75.31 139.81 4.30 o 3 3 0 747.56 846.52 19.94 o 5 3 0 8168.32 7865.75 141.37 o 7 3 0 7712.63 7930.79 277.22 o 9 3 0 2798.04 2422.45 99.24 o 11 3 0 134.58 99.36 11.89 o 13 3 0 158.87 122.73 10.85 o 15 3 0 52.21 44.58 8.32 o 17 3 0 1245.39 1285.28 39.78 o 19 3 0 188.04 182.45 19.66 o 0 4 0 1120.38 1043.99 26.51 o 2 4 0 105.65 138.44 11.33 o 4 4 0 4875.55 5299.82 103.34 o 6 4 0 23.06 11.57 2.88 o 8 4 0 1627.88 1662.96 53.02 o 10 4 0 564.82 520.45 29.14 o 12 4 0 233.35 177.43 16.07 o 14 4 0 4.47 2.84 6.02 o 16 4 0 11.09 22.25 7.38 o 18 4 0 7.70 12.12 6.80 o 1 5 0 1264.30 1091.05 21.58 o 3 5 0 187.38 176.50 7.45 o 5 5 0 189.44 162.65 7.89 o 7 5 0 7.89 2.84 4.88 o 9 5 0 231.32 257.72 15.29 o 11 5 0 139.92 153.03 11.76 o 13 5 0 100.47 112.12 14.94 o 15 5 0 46.53 74.92 13.07 o 17 5 0 6.70 14.57 6.48 o 0 6 0 225.88 205.05 11.23 o 2 6 0 185.80 163.34 7.16 o 4 6 0 298.20 301.33 11.46 o 6 6 0 767.54 735.79 24.14 o 8 6 0 457.76 458.19 18.93 o 10 6 0 3.23 0.18 5.55 o 12 6 0 53.53 83.75 10.09 o 14 6 0 41.85 59.88 8.87 o 16 6 0 0.27 -1.11 4.11 o 1 7 0 226.76 242.46 9.02 o 3 7 0 52.92 58.63 13.94 o 5 7 0 43.78 58.59 7.95 o 7 7 0 259.49 256.87 14.79 o 9 7 0 265.61 252.96 18.37 o 11 7 0 122.78 111.14 11.77 o 13 7 0 35.74 31.35 8.32 o 15 7 0 13.05 28.75 8.65 o 0 8 0 1299.08 1355.98 38.37 o 2 8 0 42.92 45.38 6.83 o 4 8 0 523.50 500.09 20.23 o 6 8 0 36.00 57.24 7.87 o 8 8 0 186.47 209.52 32.79 o 10 8 0 202.88 210.19 19.50 o 12 8 0 171.02 198.80 19.44 o 1 9 0 178.63 192.59 24.73 o 3 9 0 162.71 180.67 25.75 o 5 9 0 162.88 174.26 27.46 o 7 9 0 229.18 195.43 18.76 o -21 1 1 518.73 490.23 31.05 o -19 1 1 217.02 172.16 19.28 o -17 1 1 116.15 139.83 16.56 o -15 1 1 762.24 666.19 26.49 o -13 1 1 126.92 70.08 7.97 o -11 1 1 2884.68 3069.44 59.62 o -9 1 1 6603.14 6215.24 113.76 o -7 1 1 3900.77 3350.03 105.03 o -5 1 1 3191.85 3489.31 202.71 o -3 1 1 915.83 840.04 16.04 o -1 1 1 710.58 873.61 14.92 o 1 1 1 6.94 39.97 3.37 o 3 1 1 447.49 603.16 14.53 o 5 1 1 2533.11 2569.46 57.40 o 7 1 1 302.61 333.79 9.20 o 9 1 1 2240.16 2250.25 50.76 o 11 1 1 69.92 69.25 5.10 o 13 1 1 4.51 -2.16 4.91 o 15 1 1 0.81 1.43 5.02 o 17 1 1 73.52 50.48 10.60 o 19 1 1 114.02 121.68 16.26 o 21 1 1 169.34 176.41 19.64 o -20 2 1 606.69 602.27 48.92 o -18 2 1 5.86 0.22 7.13 o -16 2 1 69.35 104.22 10.77 o -14 2 1 870.22 784.22 33.08 o -12 2 1 2302.98 2292.59 95.63 o -10 2 1 3670.54 3899.23 303.69 o -8 2 1 19174.73 18010.27 605.49 o -6 2 1 777.85 789.79 26.10 o -4 2 1 77.21 98.36 4.24 o -2 2 1 35045.04 30899.05 486.21 o 0 2 1 9389.14 9338.16 135.32 o 2 2 1 22267.74 21960.85 344.43 o 4 2 1 9064.36 9188.85 234.23 o 6 2 1 5924.91 5930.01 166.51 o 8 2 1 3.85 12.88 2.38 o 10 2 1 561.91 561.34 14.32 o 12 2 1 10.64 25.60 13.15 o 14 2 1 25.45 23.10 6.82 o 16 2 1 11.23 16.51 6.12 o 18 2 1 1245.94 1176.98 79.30 o 20 2 1 302.67 274.16 23.21 o -19 3 1 135.86 128.77 16.90 o -17 3 1 613.70 555.91 23.08 o -15 3 1 752.42 650.44 24.44 o -13 3 1 90.84 94.75 10.08 o -11 3 1 1152.89 1262.41 43.44 o -9 3 1 426.47 465.95 21.03 o -7 3 1 8787.98 9452.89 243.88 o -5 3 1 669.42 696.09 15.99 o -3 3 1 11314.02 11490.46 203.86 o -1 3 1 335.09 416.28 8.58 o 1 3 1 205.73 213.52 5.46 o 3 3 1 1229.17 1599.31 43.02 o 5 3 1 16461.49 17078.27 349.01 o 7 3 1 1932.00 2109.87 47.79 o 9 3 1 4968.75 5033.78 174.84 o 11 3 1 536.72 536.75 22.54 o 13 3 1 609.29 537.54 20.97 o 15 3 1 376.59 332.80 17.56 o 17 3 1 867.03 901.39 31.70 o 19 3 1 158.09 178.46 19.60 o -18 4 1 126.67 129.41 12.88 o -16 4 1 2926.69 2895.31 73.93 o -14 4 1 1920.28 1860.40 83.94 o -12 4 1 2249.33 2280.40 71.11 o -10 4 1 2400.22 2123.23 65.87 o -8 4 1 1414.14 1427.09 43.81 o -6 4 1 178.82 241.99 8.35 o -4 4 1 37694.04 36625.07 643.05 o -2 4 1 3355.94 3483.94 53.81 o 0 4 1 4812.03 4905.21 73.99 o 2 4 1 45.85 27.26 4.01 o 4 4 1 306.62 430.57 16.72 o 6 4 1 5153.69 5874.24 108.19 o 8 4 1 1370.65 1502.18 69.44 o 10 4 1 3044.35 3044.03 89.53 o 12 4 1 483.17 384.87 17.38 o 14 4 1 1518.80 1336.54 39.86 o 16 4 1 155.48 140.41 12.82 o 18 4 1 283.38 305.09 18.46 o -17 5 1 405.78 393.38 20.90 o -15 5 1 981.91 1022.56 50.19 o -13 5 1 1124.47 1134.70 35.15 o -11 5 1 3261.41 3297.22 78.73 o -9 5 1 20.26 20.79 6.06 o -7 5 1 1501.31 1535.82 50.75 o -5 5 1 61.17 67.82 5.54 o -3 5 1 5242.36 5107.53 85.77 o -1 5 1 4763.14 4963.55 75.97 o 1 5 1 12616.14 12686.00 186.32 o 3 5 1 428.36 465.26 12.31 o 5 5 1 1267.24 1346.21 37.29 o 7 5 1 531.67 500.29 18.37 o 9 5 1 3258.47 3507.26 86.30 o 11 5 1 892.86 930.24 29.56 o 13 5 1 3719.63 3655.77 88.76 o 15 5 1 133.35 109.45 11.61 o 17 5 1 111.98 96.80 11.08 o -16 6 1 188.69 176.65 12.50 o -14 6 1 21.38 11.36 5.73 o -12 6 1 1624.52 1590.99 45.46 o -10 6 1 556.78 586.36 22.57 o -8 6 1 5189.72 5499.46 122.93 o -6 6 1 1076.46 1086.56 31.82 o -4 6 1 2094.23 2056.15 43.56 o -2 6 1 501.01 483.45 12.25 o 0 6 1 6946.84 7011.00 106.24 o 2 6 1 2494.21 2634.38 43.81 o 4 6 1 657.76 589.25 18.04 o 6 6 1 301.79 296.28 14.32 o 8 6 1 54.42 47.41 7.63 o 10 6 1 1938.52 2099.44 80.93 o 12 6 1 524.06 573.75 23.18 o 14 6 1 880.87 903.71 26.93 o 16 6 1 33.84 14.18 5.72 o -15 7 1 101.21 72.37 9.55 o -13 7 1 22.42 12.19 5.72 o -11 7 1 456.88 394.35 19.58 o -9 7 1 24.02 25.93 9.69 o -7 7 1 2272.10 2350.22 59.95 o -5 7 1 811.92 830.39 26.86 o -3 7 1 1068.41 1102.56 32.80 o -1 7 1 9.93 5.00 3.39 o 1 7 1 925.17 887.08 19.12 o 3 7 1 73.57 73.75 7.09 o 5 7 1 1968.62 2114.02 54.10 o 7 7 1 208.29 209.88 13.36 o 9 7 1 1582.51 1521.25 43.46 o 11 7 1 6.34 14.67 7.99 o 13 7 1 274.52 293.70 59.17 o -12 8 1 138.89 121.89 17.12 o -10 8 1 7.15 11.72 6.92 o -8 8 1 1077.03 1102.42 35.27 o -6 8 1 41.44 41.80 7.20 o -4 8 1 1157.83 1270.07 37.22 o -2 8 1 15.57 23.05 4.53 o 0 8 1 82.01 72.55 6.36 o 2 8 1 43.19 56.35 10.01 o 4 8 1 481.39 543.46 27.34 o 6 8 1 1189.10 1173.39 106.19 o 8 8 1 174.42 162.62 25.91 o 10 8 1 64.60 49.92 10.46 o 12 8 1 18.56 51.80 9.99 o -7 9 1 174.63 215.93 31.01 o -5 9 1 0.99 4.88 11.99 o -3 9 1 78.07 96.74 12.08 o -1 9 1 2.74 14.83 4.62 o 1 9 1 118.71 145.15 11.76 o 3 9 1 73.80 80.07 17.03 o 5 9 1 297.06 326.70 21.81 o 7 9 1 0.42 20.15 7.42 o -20 0 2 1231.72 1152.57 68.87 o -18 0 2 1402.29 1438.13 76.86 o -16 0 2 2704.63 2418.52 110.60 o -14 0 2 89.86 96.58 18.64 o -12 0 2 4474.68 4129.69 116.65 o -10 0 2 2108.20 2255.99 85.23 o -8 0 2 8862.41 9978.77 267.64 o -6 0 2 5262.16 6354.89 209.81 o -4 0 2 4955.07 5952.83 208.45 o -2 0 2 25253.33 24294.30 839.87 o 0 0 2 396.96 727.78 15.90 o 2 0 2 80192.63 54499.45 1354.10 o 4 0 2 6666.68 5444.17 139.10 o 6 0 2 8388.84 8850.15 225.23 o 8 0 2 519.96 407.33 17.69 o 10 0 2 15692.58 15368.58 456.21 o 12 0 2 6718.99 6698.96 176.15 o 14 0 2 5674.51 6022.97 237.81 o 16 0 2 854.21 758.70 47.88 o 18 0 2 2.31 12.81 11.54 o 20 0 2 19.43 0.00 12.11 o -21 1 2 33.70 16.08 11.48 o -19 1 2 1271.60 1226.67 50.08 o -17 1 2 231.81 209.80 19.03 o -15 1 2 6678.82 6336.90 140.73 o -13 1 2 16.55 33.12 8.58 o -11 1 2 5161.55 5281.46 102.01 o -9 1 2 33.92 10.89 2.90 o -7 1 2 13513.08 13780.90 280.85 o -5 1 2 753.15 1161.84 28.32 o -3 1 2 26356.54 25778.73 521.58 o -1 1 2 23353.44 22829.01 329.88 o 1 1 2 27945.45 24443.75 427.71 o 3 1 2 158.37 104.13 4.57 o 5 1 2 3057.97 3657.57 104.50 o 7 1 2 26.83 43.99 3.62 o 9 1 2 11479.22 12416.47 223.40 o 11 1 2 6160.16 6183.19 114.94 o 13 1 2 1153.80 1137.54 43.66 o 15 1 2 768.88 731.84 29.42 o 17 1 2 37.92 21.45 9.36 o 19 1 2 114.36 93.61 14.79 o 21 1 2 114.54 110.17 15.85 o -20 2 2 139.16 135.75 18.17 o -18 2 2 27.34 32.00 10.14 o -16 2 2 1636.36 1595.26 71.63 o -14 2 2 953.47 953.42 29.86 o -12 2 2 4610.20 4724.33 106.32 o -10 2 2 18.06 5.81 5.46 o -8 2 2 1895.52 2056.09 59.18 o -6 2 2 5260.71 5422.72 141.14 o -4 2 2 13086.36 14133.31 287.76 o -2 2 2 30242.83 29722.14 468.04 o 0 2 2 3749.36 3144.35 46.96 o 2 2 2 9232.93 9630.26 152.58 o 4 2 2 17.10 22.97 2.79 o 6 2 2 29733.58 26951.43 477.03 o 8 2 2 1689.02 1929.32 38.89 o 10 2 2 2531.00 2711.54 53.71 o 12 2 2 549.75 425.53 17.37 o 14 2 2 1170.57 1063.32 34.49 o 16 2 2 359.33 317.70 22.31 o 18 2 2 1587.54 1481.91 86.82 o 20 2 2 90.66 70.57 13.65 o -19 3 2 185.04 174.60 19.26 o -17 3 2 108.54 138.57 12.41 o -15 3 2 470.04 481.07 20.71 o -13 3 2 70.72 53.29 11.15 o -11 3 2 5777.52 5304.46 144.62 o -9 3 2 1238.49 1192.52 39.48 o -7 3 2 8364.59 8404.17 217.40 o -5 3 2 2488.32 2795.05 52.92 o -3 3 2 201.63 284.41 8.61 o -1 3 2 6099.87 5477.21 81.24 o 1 3 2 1990.78 2141.46 33.54 o 3 3 2 4265.07 4280.84 70.47 o 5 3 2 24081.52 23292.07 473.62 o 7 3 2 3696.11 3561.61 77.72 o 9 3 2 2.76 5.50 4.71 o 11 3 2 665.61 654.68 27.40 o 13 3 2 1.17 -1.56 4.92 o 15 3 2 817.19 806.30 28.29 o 17 3 2 757.39 761.76 28.20 o 19 3 2 592.37 649.53 33.46 o -20 4 2 91.56 87.23 14.39 o -18 4 2 26.85 25.43 7.83 o -16 4 2 16.41 17.50 7.57 o -14 4 2 0.50 -7.34 7.88 o -12 4 2 1136.97 1057.87 39.96 o -10 4 2 1280.93 1226.24 81.33 o -8 4 2 4391.32 4446.55 98.71 o -6 4 2 3.90 15.69 4.19 o -4 4 2 3890.85 3805.26 71.61 o -2 4 2 268.78 276.34 7.30 o 0 4 2 566.67 578.27 11.79 o 2 4 2 10243.85 10601.27 169.76 o 4 4 2 1070.20 1146.49 25.06 o 6 4 2 378.80 393.56 11.62 o 8 4 2 426.47 392.49 20.52 o 10 4 2 290.11 237.57 17.52 o 12 4 2 25.27 39.19 7.65 o 14 4 2 388.21 370.66 18.44 o 16 4 2 225.45 270.23 16.73 o 18 4 2 218.12 269.29 17.44 o -17 5 2 3.93 1.23 10.07 o -15 5 2 0.84 4.24 8.36 o -13 5 2 6.37 4.99 7.31 o -11 5 2 942.02 940.88 30.01 o -9 5 2 0.34 3.13 6.07 o -7 5 2 361.77 350.60 14.93 o -5 5 2 333.85 342.63 11.31 o -3 5 2 281.26 235.49 8.31 o -1 5 2 688.36 627.48 13.47 o 1 5 2 2184.21 2109.61 38.30 o 3 5 2 17.94 12.12 3.22 o 5 5 2 223.48 203.21 8.56 o 7 5 2 370.98 351.89 15.04 o 9 5 2 0.21 0.32 4.46 o 11 5 2 355.01 334.62 16.19 o 13 5 2 443.35 407.10 19.56 o 15 5 2 8.65 14.41 6.32 o 17 5 2 79.60 95.71 11.70 o -16 6 2 66.29 67.20 10.38 o -14 6 2 4.99 -1.65 4.63 o -12 6 2 438.61 389.55 18.61 o -10 6 2 381.43 363.34 17.99 o -8 6 2 30.73 52.35 7.72 o -6 6 2 105.73 75.61 8.50 o -4 6 2 68.99 60.78 6.01 o -2 6 2 0.21 -2.61 3.96 o 0 6 2 21.49 22.06 3.50 o 2 6 2 460.45 451.14 13.03 o 4 6 2 346.01 337.35 12.14 o 6 6 2 261.03 230.59 25.44 o 8 6 2 41.91 63.27 7.95 o 10 6 2 116.51 110.69 10.65 o 12 6 2 39.84 42.99 9.04 o 14 6 2 67.96 89.59 14.22 o 16 6 2 78.63 103.68 22.70 o -15 7 2 0.56 13.74 6.49 o -13 7 2 1.69 13.03 5.98 o -11 7 2 953.72 918.12 31.30 o -9 7 2 487.17 598.14 23.27 o -7 7 2 117.26 166.76 12.23 o -5 7 2 45.83 47.85 8.69 o -3 7 2 43.19 48.74 5.31 o -1 7 2 80.57 80.24 5.66 o 1 7 2 1294.16 1247.26 24.42 o 3 7 2 564.02 517.79 18.25 o 5 7 2 235.73 251.69 13.36 o 7 7 2 1.15 4.33 7.15 o 9 7 2 1.31 -1.91 7.38 o 11 7 2 37.88 30.74 10.54 o 13 7 2 110.24 113.77 17.85 o -12 8 2 54.57 56.35 10.73 o -10 8 2 22.95 28.95 5.69 o -8 8 2 806.06 756.64 34.29 o -6 8 2 266.75 283.41 20.53 o -4 8 2 4.38 6.78 6.28 o -2 8 2 286.94 335.99 16.79 o 0 8 2 26.42 24.56 5.41 o 2 8 2 894.35 820.52 28.04 o 4 8 2 42.22 27.82 8.83 o 6 8 2 231.09 206.53 30.41 o 8 8 2 9.87 2.04 6.96 o 10 8 2 363.67 390.06 26.28 o -7 9 2 71.05 54.48 10.04 o -5 9 2 345.11 324.73 22.55 o -3 9 2 721.49 785.65 34.54 o -1 9 2 163.91 172.71 13.18 o 1 9 2 168.63 171.61 13.30 o 3 9 2 1.94 18.48 7.40 o 5 9 2 215.08 241.56 28.98 o 7 9 2 119.04 129.31 22.29 o -21 1 3 113.55 104.21 16.23 o -19 1 3 61.87 59.28 12.32 o -17 1 3 1105.78 1048.47 42.94 o -15 1 3 573.02 476.77 18.61 o -13 1 3 541.16 577.92 42.79 o -11 1 3 8073.43 7874.34 164.41 o -9 1 3 10604.18 10126.15 235.90 o -7 1 3 484.67 330.02 10.00 o -5 1 3 18476.96 17590.96 357.25 o -3 1 3 24515.03 22202.27 449.70 o -1 1 3 1290.98 1484.60 25.09 o 1 1 3 31692.34 27882.44 439.86 o 3 1 3 38338.93 34074.79 810.22 o 5 1 3 1361.74 1509.89 30.21 o 7 1 3 4655.13 4385.87 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