#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2217849.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_2217849_Fobs loop_ _publ_author_name 'Wang, Zhi-Min' _publ_section_title ; Tetrakis[3-(2-pyridylamino)pyridine-\kN]nickel(II) diperchlorate ethanol disolvate ; _journal_coeditor_code AT2548 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m540 _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 115.891 _cell_angle_gamma 90.000 _cell_length_a 27.7670 _cell_length_b 10.7067 _cell_length_c 18.1436 _exptl_crystal_F_000 2152.00 _reflns_d_resolution_high 0.8378 _[local]_cod_data_source_file at2548Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' xb0498m in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 509.32 _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 61200.52 59722.70 5239.89 o 4 0 0 4703.87 4586.67 404.38 o 6 0 0 174840.78 157642.39 11777.53 o 10 0 0 32445.34 34862.70 2610.14 o 12 0 0 1435.05 2288.87 182.59 o 14 0 0 119.43 157.29 44.16 o 16 0 0 204.10 186.07 53.09 o 18 0 0 6135.87 6580.31 506.60 o 20 0 0 5550.64 5801.81 452.02 o 22 0 0 3805.84 3682.63 300.19 o 24 0 0 5.07 -43.42 87.33 o 26 0 0 127.10 125.04 101.96 o 28 0 0 116.25 102.96 114.12 o 1 1 0 1221.12 1084.07 69.56 o 3 1 0 5214.99 5278.99 301.54 o 5 1 0 697.49 596.45 39.40 o 7 1 0 41330.18 40028.02 2274.43 o 9 1 0 803.07 969.39 58.58 o 11 1 0 548.15 553.43 192.27 o 13 1 0 6122.22 6627.52 355.67 o 15 1 0 10.77 3.60 30.65 o 17 1 0 251.78 135.10 37.72 o 19 1 0 69.54 105.14 43.94 o 21 1 0 95.60 231.32 110.28 o 23 1 0 243.33 109.66 78.89 o 25 1 0 113.13 115.36 94.77 o 27 1 0 34.24 25.06 98.24 o 29 1 0 10.62 63.51 112.14 o 0 2 0 58826.46 61301.29 5384.03 o 2 2 0 9008.10 8734.47 771.80 o 4 2 0 2306.47 2252.68 130.55 o 6 2 0 1966.64 1681.03 101.37 o 8 2 0 7842.58 8626.09 494.55 o 10 2 0 16585.47 15995.43 913.36 o 12 2 0 8255.73 8668.75 397.65 o 14 2 0 3337.57 3449.31 332.19 o 16 2 0 329.15 508.99 105.69 o 18 2 0 1780.92 1923.19 164.23 o 20 2 0 7957.08 8597.27 657.93 o 22 2 0 45.21 19.35 66.24 o 24 2 0 121.91 74.43 81.87 o 26 2 0 223.77 101.22 95.02 o 28 2 0 437.66 293.24 107.92 o 1 3 0 6805.49 6485.54 574.82 o 3 3 0 1355.77 1055.87 102.96 o 5 3 0 450.21 494.19 60.53 o 7 3 0 2241.14 2167.40 100.81 o 9 3 0 3992.29 3780.42 183.42 o 11 3 0 2549.20 2533.60 197.85 o 13 3 0 3984.12 3441.83 163.43 o 15 3 0 1642.22 1333.23 115.36 o 17 3 0 597.28 449.54 61.03 o 19 3 0 1139.77 1037.51 104.45 o 21 3 0 348.30 345.34 73.19 o 23 3 0 144.00 225.76 72.44 o 25 3 0 162.05 267.94 83.61 o 27 3 0 2.50 -24.81 93.53 o 0 4 0 49041.40 44980.75 3951.56 o 2 4 0 954.01 972.01 99.24 o 4 4 0 11137.64 12776.33 1129.05 o 6 4 0 3370.27 3193.70 201.78 o 8 4 0 3463.84 4257.34 204.28 o 10 4 0 3386.77 2682.45 98.63 o 12 4 0 14081.70 14576.42 583.05 o 14 4 0 6476.36 6388.41 308.39 o 16 4 0 1580.17 1693.01 92.64 o 18 4 0 7386.47 7406.08 423.99 o 20 4 0 851.29 1045.36 82.01 o 22 4 0 132.89 103.96 78.40 o 24 4 0 558.29 488.42 70.83 o 26 4 0 60.42 63.21 66.96 o 28 4 0 499.32 520.91 151.58 o 1 5 0 2921.16 2413.81 109.28 o 3 5 0 3328.33 3662.23 162.48 o 5 5 0 830.30 715.28 48.38 o 7 5 0 708.35 546.72 135.08 o 9 5 0 3976.85 3923.19 249.35 o 11 5 0 437.64 425.77 32.83 o 13 5 0 930.26 1075.91 44.40 o 15 5 0 1.76 8.58 21.77 o 17 5 0 3244.27 3264.20 215.15 o 19 5 0 2466.96 2319.18 378.21 o 21 5 0 2.22 5.30 47.93 o 23 5 0 427.64 410.46 165.10 o 25 5 0 432.96 469.24 72.24 o 27 5 0 0.24 -17.87 67.32 o 0 6 0 21418.03 22468.31 1366.34 o 2 6 0 3517.51 3822.40 154.08 o 4 6 0 3078.56 3420.77 139.14 o 6 6 0 162.65 147.62 32.98 o 8 6 0 8704.52 8724.74 440.16 o 10 6 0 8992.57 9604.45 592.93 o 12 6 0 4121.21 4118.49 264.57 o 14 6 0 99.32 27.91 19.51 o 16 6 0 1747.09 1615.23 91.82 o 18 6 0 1297.00 1351.48 65.89 o 20 6 0 1729.22 1834.00 93.88 o 22 6 0 1588.99 1369.72 78.36 o 24 6 0 417.21 294.44 50.36 o 26 6 0 12.79 6.37 46.70 o 1 7 0 9203.08 9343.44 368.14 o 3 7 0 285.64 256.71 31.65 o 5 7 0 2709.60 2820.29 117.37 o 7 7 0 37.02 9.91 31.87 o 9 7 0 5643.38 5327.43 337.22 o 11 7 0 2677.39 2885.82 193.15 o 13 7 0 460.46 280.54 63.14 o 15 7 0 1371.64 1212.95 127.15 o 17 7 0 2.97 -83.97 68.47 o 19 7 0 1291.03 1195.29 117.89 o 21 7 0 1918.15 2066.47 132.15 o 23 7 0 431.75 312.31 56.48 o 0 8 0 11046.39 11275.42 578.64 o 2 8 0 2579.59 2795.30 118.95 o 4 8 0 1500.66 1587.71 83.11 o 6 8 0 241.14 323.24 83.79 o 8 8 0 491.76 534.77 120.82 o 10 8 0 444.95 451.59 69.21 o 12 8 0 433.58 428.79 135.33 o 14 8 0 18.07 -19.66 70.61 o 16 8 0 191.74 108.94 77.31 o 18 8 0 845.29 931.37 187.68 o 20 8 0 1263.03 1245.90 166.22 o 22 8 0 426.27 462.19 132.23 o 1 9 0 13557.90 14038.65 507.92 o 3 9 0 32.59 55.26 34.55 o 5 9 0 223.42 111.61 50.35 o 7 9 0 306.78 332.87 132.11 o 9 9 0 2331.76 2481.01 176.84 o 11 9 0 776.94 922.71 189.17 o 13 9 0 16.60 15.56 74.29 o 15 9 0 101.57 -15.69 104.69 o 17 9 0 75.86 49.69 85.77 o 19 9 0 263.55 163.99 131.74 o 21 9 0 363.59 472.61 141.16 o 0 10 0 1178.35 972.69 80.38 o 2 10 0 218.60 190.19 41.94 o 4 10 0 1558.20 1595.33 91.96 o 6 10 0 1657.03 1547.93 132.71 o 8 10 0 1924.64 2081.20 135.29 o 10 10 0 1392.99 1324.24 124.15 o 12 10 0 130.96 197.15 89.75 o 14 10 0 269.69 173.21 93.43 o 16 10 0 156.35 201.45 132.23 o 18 10 0 163.41 182.76 100.00 o 1 11 0 230.24 141.32 47.29 o 3 11 0 7.62 -27.10 55.81 o 5 11 0 705.38 660.87 82.25 o 7 11 0 563.41 590.95 82.60 o 9 11 0 1826.63 1916.79 135.98 o 11 11 0 851.17 1006.05 103.27 o 13 11 0 528.69 459.03 106.03 o 15 11 0 147.33 180.49 109.11 o 0 12 0 17.89 -52.10 107.92 o 2 12 0 103.89 112.42 67.33 o 4 12 0 291.00 183.55 81.57 o 6 12 0 2.12 12.30 79.98 o 8 12 0 5.97 96.35 97.97 o 10 12 0 62.46 182.84 148.85 o -29 1 1 204.43 100.97 109.16 o -27 1 1 121.95 312.59 98.99 o -25 1 1 345.29 485.26 101.96 o -23 1 1 4362.86 3877.88 312.84 o -21 1 1 2141.09 2905.96 169.58 o -19 1 1 293.16 327.49 48.42 o -17 1 1 7.63 16.88 34.65 o -15 1 1 7275.18 6408.27 346.03 o -13 1 1 11588.63 10474.02 475.15 o -11 1 1 742.41 772.94 46.92 o -9 1 1 210.34 129.10 16.47 o -7 1 1 3836.37 3462.21 167.20 o -5 1 1 42959.49 42317.36 2019.51 o -3 1 1 45400.33 47802.35 2528.05 o -1 1 1 39923.78 26531.87 2330.05 o 1 1 1 1461.86 1157.17 87.58 o 3 1 1 14412.40 15052.05 1128.56 o 5 1 1 68102.44 71425.05 5337.88 o 7 1 1 32803.75 34192.11 1808.46 o 9 1 1 3779.93 3301.97 179.19 o 11 1 1 2812.68 3134.26 175.40 o 13 1 1 284.81 255.37 33.54 o 15 1 1 35.84 34.77 41.68 o 17 1 1 3110.75 3248.70 184.54 o 19 1 1 2363.67 2224.11 163.99 o 21 1 1 281.24 237.55 147.99 o 23 1 1 621.53 624.44 100.97 o 25 1 1 681.79 630.15 112.38 o 27 1 1 1362.17 1506.64 169.94 o 29 1 1 177.35 104.94 118.59 o -30 2 1 92.73 112.14 119.83 o -28 2 1 32.21 64.50 103.45 o -26 2 1 467.86 357.25 99.24 o -24 2 1 31.83 63.76 73.19 o -22 2 1 462.65 595.41 85.34 o -20 2 1 925.74 968.04 102.96 o -18 2 1 315.70 405.87 61.77 o -16 2 1 386.82 462.29 44.65 o -14 2 1 2716.51 2594.73 125.36 o -12 2 1 1630.01 1816.27 100.23 o -10 2 1 654.38 620.73 44.70 o -8 2 1 19870.30 18764.48 1069.20 o -6 2 1 536.92 448.33 39.57 o -4 2 1 22026.78 20879.53 1002.03 o -2 2 1 1468.89 1670.69 107.18 o 0 2 1 256.36 300.44 33.99 o 2 2 1 40080.34 40611.66 3565.04 o 4 2 1 20148.59 20427.89 1529.96 o 6 2 1 32444.27 32782.00 1866.91 o 8 2 1 6491.80 5940.79 415.42 o 10 2 1 3888.85 3813.14 208.05 o 12 2 1 9474.71 8446.42 452.16 o 14 2 1 82.77 186.57 36.10 o 16 2 1 148.41 54.58 37.34 o 18 2 1 0.89 -61.28 51.60 o 20 2 1 5.85 -60.78 60.29 o 22 2 1 56.52 -34.73 68.97 o 24 2 1 18.51 51.11 86.33 o 26 2 1 208.66 168.45 94.03 o 28 2 1 71.83 16.62 103.70 o -29 3 1 163.00 285.55 108.66 o -27 3 1 154.61 37.21 92.54 o -25 3 1 15.31 -21.09 78.89 o -23 3 1 1835.87 1712.56 156.54 o -21 3 1 223.67 461.69 75.92 o -19 3 1 2380.07 2337.74 192.02 o -17 3 1 85.03 70.25 35.49 o -15 3 1 9626.61 9506.03 546.49 o -13 3 1 21861.90 22435.41 1057.08 o -11 3 1 13458.22 13001.20 615.17 o -9 3 1 13391.92 15253.59 610.53 o -7 3 1 103.20 113.26 10.12 o -5 3 1 619.53 609.03 45.29 o -3 3 1 16929.21 17077.03 1061.32 o 1 3 1 5458.73 5525.19 490.97 o 3 3 1 479.52 294.73 43.17 o 5 3 1 51.46 94.55 8.31 o 7 3 1 2615.95 2509.69 117.53 o 9 3 1 14977.04 14833.16 847.52 o 11 3 1 11940.21 12598.92 722.38 o 13 3 1 8063.42 9360.89 707.55 o 15 3 1 2865.54 2621.06 208.89 o 17 3 1 188.55 269.67 56.56 o 19 3 1 2354.23 2456.82 202.69 o 21 3 1 56.19 76.91 63.26 o 23 3 1 689.21 361.96 85.34 o 25 3 1 735.30 799.09 110.15 o 27 3 1 218.59 233.70 101.96 o -28 4 1 146.24 314.36 77.70 o -26 4 1 6.15 -59.79 61.82 o -24 4 1 312.94 277.10 61.10 o -22 4 1 0.79 -18.22 48.60 o -20 4 1 531.12 497.99 57.81 o -18 4 1 3148.59 3241.89 163.94 o -16 4 1 680.98 791.81 53.67 o -14 4 1 1601.76 1421.90 78.41 o -12 4 1 8993.46 9251.93 328.32 o -10 4 1 3945.01 4082.13 147.80 o -8 4 1 182.83 160.29 16.81 o -6 4 1 11091.24 12931.77 649.53 o -4 4 1 5.40 -3.98 18.10 o -2 4 1 173.68 119.95 57.69 o 0 4 1 32.36 6.45 30.76 o 2 4 1 2.22 -3.23 33.99 o 4 4 1 218.83 156.79 42.42 o 6 4 1 11286.19 11680.50 711.90 o 8 4 1 1834.61 1627.76 53.62 o 10 4 1 7466.65 8003.89 321.60 o 12 4 1 595.86 715.17 114.45 o 14 4 1 350.47 309.05 47.01 o 16 4 1 2936.04 2602.68 157.71 o 18 4 1 1143.59 1358.78 123.80 o 20 4 1 248.11 307.88 66.98 o 22 4 1 45.38 31.26 66.24 o 24 4 1 126.18 36.47 76.66 o 26 4 1 7.81 12.16 86.33 o -27 5 1 88.83 30.89 66.21 o -25 5 1 68.93 -18.73 59.29 o -23 5 1 121.13 172.35 97.25 o -21 5 1 6.78 -9.74 44.74 o -19 5 1 151.14 115.22 40.36 o -17 5 1 2475.63 2531.44 123.72 o -15 5 1 5413.21 5613.06 228.89 o -13 5 1 5665.10 5470.05 224.66 o -11 5 1 3440.12 3526.84 168.94 o -9 5 1 391.52 374.13 42.69 o -7 5 1 2489.15 2752.06 126.42 o -5 5 1 20073.77 21102.62 927.07 o -3 5 1 16335.18 15402.01 780.39 o -1 5 1 27085.28 27357.19 1200.28 o 1 5 1 375.23 284.42 56.07 o 3 5 1 7802.28 7740.15 385.07 o 5 5 1 6694.63 7799.51 397.60 o 7 5 1 12268.96 11969.83 732.31 o 9 5 1 11132.03 11005.43 675.27 o 11 5 1 2778.86 2754.49 116.02 o 13 5 1 634.56 765.21 50.93 o 15 5 1 11825.28 12285.98 696.30 o 17 5 1 3784.96 3700.09 219.21 o 19 5 1 75.69 25.05 45.11 o 21 5 1 366.01 529.47 89.56 o 23 5 1 39.46 9.51 58.37 o 25 5 1 332.68 450.12 87.97 o -26 6 1 0.78 -4.04 45.32 o -24 6 1 286.13 260.70 43.78 o -22 6 1 651.87 766.15 54.88 o -20 6 1 703.85 806.96 72.62 o -18 6 1 82.12 33.62 26.86 o -16 6 1 130.06 128.23 31.02 o -14 6 1 4674.14 5207.67 332.65 o -12 6 1 4987.73 5267.47 333.58 o -10 6 1 267.33 243.51 50.85 o -8 6 1 376.63 305.28 31.17 o -6 6 1 1025.34 1268.10 66.68 o -4 6 1 1188.07 1176.49 55.10 o -2 6 1 47.66 16.97 22.01 o 0 6 1 780.00 783.33 42.76 o 2 6 1 4443.49 4715.80 207.92 o 4 6 1 2225.02 2611.73 121.36 o 6 6 1 2321.12 2408.35 132.07 o 8 6 1 1346.74 1136.28 130.37 o 10 6 1 963.53 990.75 84.63 o 12 6 1 14.46 -6.70 50.73 o 14 6 1 109.77 83.33 60.16 o 16 6 1 1256.68 1154.46 56.61 o 18 6 1 828.42 792.78 50.04 o 20 6 1 937.37 862.24 56.91 o 22 6 1 180.53 84.94 66.61 o 24 6 1 65.23 58.13 55.85 o -25 7 1 179.79 190.39 60.22 o -23 7 1 341.32 351.48 55.69 o -21 7 1 1263.69 1410.41 166.60 o -19 7 1 7151.04 7400.90 470.25 o -17 7 1 285.19 356.94 73.75 o -15 7 1 1687.39 1993.72 413.94 o -13 7 1 47.03 40.84 74.80 o -11 7 1 30.59 22.87 50.54 o -9 7 1 125.69 36.40 48.40 o -7 7 1 1661.14 1810.82 107.65 o -5 7 1 5955.18 6428.47 256.36 o -3 7 1 9221.25 9145.62 402.68 o -1 7 1 15093.85 14784.56 578.00 o 1 7 1 2478.16 2824.15 117.33 o 3 7 1 754.83 708.17 42.58 o 5 7 1 1898.64 1960.20 97.51 o 7 7 1 1779.50 1711.59 124.42 o 9 7 1 2419.46 2709.90 272.65 o 11 7 1 12.70 1.32 54.94 o 13 7 1 298.72 230.77 115.98 o 15 7 1 32.29 26.41 63.30 o 17 7 1 5.22 -31.51 93.53 o 19 7 1 1822.38 1839.57 118.48 o 21 7 1 425.32 367.01 52.58 o 23 7 1 286.71 288.46 54.92 o -22 8 1 375.78 719.71 152.82 o -20 8 1 1.41 32.42 87.89 o -18 8 1 9.35 22.20 81.45 o -16 8 1 241.11 301.17 127.39 o -14 8 1 554.42 421.45 129.50 o -12 8 1 842.38 909.10 119.08 o -10 8 1 62.91 98.83 62.11 o -8 8 1 240.29 273.38 63.15 o -6 8 1 2593.81 2478.14 120.95 o -4 8 1 3690.82 3596.31 165.17 o -2 8 1 4925.01 5087.61 205.39 o 0 8 1 228.62 159.50 32.94 o 2 8 1 47.38 56.32 29.49 o 4 8 1 836.98 720.94 91.16 o 6 8 1 8718.91 8988.09 459.16 o 8 8 1 4755.87 5123.00 328.04 o 10 8 1 26.85 0.41 60.43 o 12 8 1 608.98 605.20 167.09 o 14 8 1 54.52 16.00 71.81 o 16 8 1 2612.96 3314.63 230.27 o 18 8 1 356.16 362.21 112.14 o 20 8 1 6.18 92.59 90.98 o 22 8 1 13.46 9.32 95.18 o -21 9 1 182.19 403.39 145.88 o -19 9 1 38.92 113.38 90.30 o -17 9 1 80.45 149.21 91.25 o -15 9 1 337.63 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o 14 10 1 324.23 183.80 93.20 o 16 10 1 474.26 561.40 108.36 o -15 11 1 34.16 47.63 141.91 o -13 11 1 392.12 413.32 142.40 o -11 11 1 569.00 488.11 107.47 o -9 11 1 425.63 543.07 104.76 o -7 11 1 1119.36 1254.66 106.83 o -5 11 1 149.17 131.75 67.08 o -3 11 1 630.44 716.53 87.44 o -1 11 1 26.93 25.40 46.18 o 1 11 1 68.45 20.13 51.31 o 3 11 1 641.71 542.78 65.61 o 5 11 1 62.94 32.41 70.11 o 7 11 1 885.51 931.44 160.48 o 9 11 1 279.82 320.65 81.41 o 11 11 1 670.27 744.65 112.19 o 13 11 1 182.39 256.28 155.80 o -10 12 1 1523.89 1755.86 162.52 o -8 12 1 348.46 251.49 104.91 o -6 12 1 267.74 303.64 86.30 o -4 12 1 235.34 152.09 75.65 o -2 12 1 412.32 456.65 83.43 o 0 12 1 139.06 65.24 93.25 o 2 12 1 81.90 9.42 77.46 o 4 12 1 43.31 -29.77 101.57 o 6 12 1 229.75 139.23 107.19 o 8 12 1 763.94 600.38 164.48 o -28 0 2 64.16 -57.31 103.45 o -26 0 2 158.34 186.07 94.03 o -24 0 2 3736.40 4017.06 325.74 o -22 0 2 5430.65 5347.56 419.02 o -20 0 2 3064.59 2897.93 236.43 o -18 0 2 3135.74 2920.75 234.94 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