#------------------------------------------------------------------------------ #$Date: 2009-09-11 11:49:26 +0300 (Fri, 11 Sep 2009) $ #$Revision: 819 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2222281.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_2222281_Fobs loop_ _publ_author_name 'Yang, Yan' 'Li, Dacheng' 'Shi, Xuefeng' _publ_section_title ; Bis[\m~2~-N'-acetyl-2-hydroxy-6-oxidobenzohydrazidato(3{-})]octapyridinetrinickel(II) ; _journal_coeditor_code CV2565 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m746 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.663 _cell_angle_gamma 90.000 _cell_length_a 9.9349 _cell_length_b 18.2296 _cell_length_c 16.2620 _exptl_crystal_F_000 1268.00 _reflns_d_resolution_high 0.8407 _[local]_cod_data_source_file cv2565Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 070814c in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 224.57 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 3825.80 5208.40 586.46 o 4 0 0 196.01 220.12 45.94 o 6 0 0 11.71 0.16 41.66 o 8 0 0 950.89 1178.65 157.77 o 10 0 0 610.92 375.39 111.38 o 1 1 0 17597.03 36136.48 3721.00 o 2 1 0 8604.82 11080.14 1159.68 o 3 1 0 562.17 697.06 131.71 o 4 1 0 15271.54 19306.54 3249.00 o 5 1 0 4027.86 5006.94 596.43 o 6 1 0 11.76 1.17 33.42 o 7 1 0 157.78 79.32 42.99 o 8 1 0 397.20 340.67 62.18 o 9 1 0 106.09 4.56 52.31 o 10 1 0 152.61 43.40 65.82 o 11 1 0 39.84 0.06 82.13 o 0 2 0 9586.32 11501.26 1118.41 o 1 2 0 857.30 1023.88 111.60 o 2 2 0 10131.80 14528.48 3190.74 o 3 2 0 703.08 719.99 90.98 o 4 2 0 19064.67 20523.00 7872.47 o 5 2 0 518.61 687.98 115.09 o 6 2 0 7319.18 9596.62 734.82 o 7 2 0 5.65 0.02 41.13 o 8 2 0 952.35 798.25 174.35 o 9 2 0 46.69 0.01 47.96 o 10 2 0 0.39 0.13 80.73 o 11 2 0 97.14 6.10 35.39 o 1 3 0 1874.28 1800.41 224.50 o 2 3 0 1505.62 1424.05 146.27 o 3 3 0 439.38 581.02 94.96 o 4 3 0 8022.95 9797.20 972.89 o 5 3 0 5241.88 4948.92 1003.00 o 6 3 0 726.22 857.92 218.63 o 7 3 0 681.73 672.10 238.30 o 8 3 0 407.61 408.21 115.73 o 9 3 0 73.80 0.32 81.62 o 10 3 0 613.39 536.94 64.37 o 11 3 0 16.91 0.01 93.36 o 0 4 0 13360.64 13019.46 1001.82 o 1 4 0 36321.77 63324.87 6552.70 o 2 4 0 7309.12 5698.40 431.50 o 3 4 0 7.42 2.75 6.46 o 4 4 0 244.87 271.64 28.14 o 5 4 0 120.65 120.35 24.04 o 6 4 0 1648.69 1622.64 570.19 o 7 4 0 42.03 0.06 36.79 o 8 4 0 48.83 0.47 64.11 o 9 4 0 15.80 11.67 83.61 o 10 4 0 799.97 514.31 127.78 o 11 4 0 170.71 0.03 98.97 o 1 5 0 9.73 8.37 7.79 o 2 5 0 99.08 95.67 11.66 o 3 5 0 1655.61 1498.04 250.34 o 4 5 0 8760.09 10020.15 1884.92 o 5 5 0 32.51 6.86 12.50 o 6 5 0 8.16 16.99 20.34 o 7 5 0 339.41 340.07 43.81 o 8 5 0 260.11 324.11 66.54 o 9 5 0 483.90 610.26 88.00 o 10 5 0 604.38 753.20 104.75 o 11 5 0 96.53 10.05 119.58 o 0 6 0 2373.09 2356.77 245.47 o 1 6 0 1476.29 1343.23 85.44 o 2 6 0 1727.10 1707.74 501.52 o 3 6 0 0.67 7.09 10.32 o 4 6 0 3615.87 3319.21 653.76 o 5 6 0 1055.92 1266.95 133.48 o 6 6 0 6876.95 7323.86 1155.48 o 7 6 0 735.75 778.86 202.96 o 8 6 0 297.08 184.79 86.83 o 9 6 0 195.49 93.48 60.04 o 10 6 0 92.82 101.57 94.18 o 11 6 0 20.04 0.04 106.07 o 1 7 0 6485.46 5773.83 528.79 o 2 7 0 19372.18 17613.61 2209.18 o 3 7 0 760.40 679.17 282.26 o 4 7 0 1855.18 1380.26 229.99 o 5 7 0 3761.04 2923.46 853.71 o 6 7 0 926.71 733.21 167.30 o 7 7 0 569.99 498.71 102.28 o 8 7 0 134.78 65.64 51.99 o 9 7 0 447.33 484.77 89.70 o 10 7 0 90.49 55.89 62.92 o 11 7 0 35.62 0.01 112.71 o 0 8 0 22763.92 21030.76 1565.90 o 1 8 0 817.44 760.83 47.53 o 2 8 0 5076.32 4727.28 551.32 o 3 8 0 4.98 0.09 17.34 o 4 8 0 95.11 58.37 21.39 o 5 8 0 1.52 0.01 20.93 o 6 8 0 818.31 619.68 60.97 o 7 8 0 4.27 7.02 26.61 o 8 8 0 0.52 0.02 42.61 o 9 8 0 63.08 62.80 62.63 o 10 8 0 131.79 56.23 65.13 o 1 9 0 4145.88 3451.25 185.72 o 2 9 0 10464.01 9462.82 1439.52 o 3 9 0 4396.27 3952.75 501.80 o 4 9 0 1876.43 1420.11 195.68 o 5 9 0 588.44 450.86 127.18 o 6 9 0 33.05 21.28 27.36 o 7 9 0 75.33 81.43 32.42 o 8 9 0 94.66 34.13 35.35 o 9 9 0 3.56 0.02 52.02 o 10 9 0 52.45 21.20 59.43 o 0 10 0 181.52 175.37 27.68 o 1 10 0 330.64 260.25 22.98 o 2 10 0 0.37 2.28 17.76 o 3 10 0 1114.83 1202.02 209.99 o 4 10 0 2653.13 2267.68 305.59 o 5 10 0 1.84 20.88 27.16 o 6 10 0 1200.97 1126.73 113.06 o 7 10 0 10.70 0.73 31.63 o 8 10 0 395.24 324.60 50.56 o 9 10 0 29.50 0.02 57.93 o 10 10 0 27.23 0.05 60.26 o 1 11 0 14.55 0.77 16.93 o 2 11 0 4349.86 4254.32 519.06 o 3 11 0 570.09 464.80 49.18 o 4 11 0 2868.77 3101.01 674.59 o 5 11 0 1325.50 1250.74 115.40 o 6 11 0 108.23 60.48 32.00 o 7 11 0 289.30 219.16 69.71 o 8 11 0 821.02 744.79 177.76 o 9 11 0 137.50 72.02 44.24 o 10 11 0 76.71 52.83 70.41 o 0 12 0 4782.74 4087.20 310.47 o 1 12 0 389.65 390.19 40.67 o 2 12 0 2661.13 2320.68 148.25 o 3 12 0 1674.74 1515.58 106.96 o 4 12 0 63.56 32.74 27.07 o 5 12 0 934.94 915.24 172.81 o 6 12 0 36.10 3.91 30.51 o 7 12 0 112.37 39.78 34.83 o 8 12 0 61.81 42.11 38.88 o 9 12 0 0.41 0.04 39.17 o 1 13 0 1994.23 1680.99 113.63 o 2 13 0 1709.30 1584.53 109.31 o 3 13 0 23.98 23.81 27.36 o 4 13 0 521.69 535.28 55.41 o 5 13 0 73.44 33.72 33.15 o 6 13 0 165.61 95.41 39.54 o 7 13 0 227.83 182.80 54.49 o 8 13 0 782.56 849.79 106.13 o 9 13 0 261.81 250.81 53.20 o 0 14 0 21.24 0.01 38.48 o 1 14 0 31.14 23.55 27.60 o 2 14 0 144.10 134.19 32.58 o 3 14 0 846.21 779.76 67.63 o 4 14 0 310.39 284.67 52.51 o 5 14 0 22.90 7.67 32.77 o 6 14 0 2551.34 2601.12 284.99 o 7 14 0 259.08 209.35 92.97 o 8 14 0 800.19 952.68 88.96 o 1 15 0 57.35 9.45 30.87 o 2 15 0 1408.54 1449.14 125.98 o 3 15 0 29.03 0.13 27.09 o 4 15 0 373.82 351.01 49.59 o 5 15 0 824.05 1055.85 143.44 o 6 15 0 221.82 273.38 71.48 o 7 15 0 448.15 446.34 60.78 o 8 15 0 269.85 239.35 67.65 o 0 16 0 1766.55 1811.62 213.46 o 1 16 0 152.07 104.06 38.42 o 2 16 0 1259.11 1360.92 122.24 o 3 16 0 454.42 371.79 61.43 o 4 16 0 25.58 0.03 38.33 o 5 16 0 98.05 41.69 38.22 o 6 16 0 37.90 31.63 37.71 o 7 16 0 6.61 10.42 39.18 o 1 17 0 1086.71 1194.00 111.24 o 2 17 0 204.87 236.32 49.75 o 3 17 0 14.30 0.04 37.70 o 4 17 0 172.31 194.29 50.81 o 5 17 0 19.10 0.01 42.44 o 6 17 0 2.29 6.46 45.72 o 7 17 0 0.46 43.86 41.80 o 0 18 0 94.01 91.04 57.46 o 1 18 0 62.50 62.44 37.95 o 2 18 0 0.05 1.13 35.33 o 3 18 0 76.72 104.58 45.34 o 4 18 0 113.09 74.99 43.46 o 5 18 0 8.44 11.39 45.31 o 6 18 0 202.30 226.41 60.36 o 1 19 0 54.68 18.11 40.37 o 2 19 0 175.09 155.67 44.61 o 3 19 0 126.81 64.06 42.34 o 4 19 0 85.76 77.36 46.21 o 5 19 0 103.43 140.53 53.13 o 0 20 0 592.56 860.51 133.69 o 1 20 0 0.47 0.01 39.40 o 2 20 0 317.02 321.98 57.89 o 3 20 0 148.68 130.70 49.89 o 4 20 0 1.33 0.01 41.67 o 1 21 0 294.05 355.11 60.54 o 2 21 0 6.65 2.02 40.62 o -11 0 1 137.73 0.10 94.40 o -9 0 1 69.10 0.15 76.30 o -7 0 1 80.22 0.65 56.87 o -5 0 1 341.16 287.96 59.53 o -3 0 1 2274.74 2569.18 272.99 o 1 0 1 16084.20 16760.21 1121.63 o 3 0 1 7754.92 13354.04 1460.46 o 5 0 1 3783.94 4947.51 546.13 o 7 0 1 343.42 408.42 86.64 o 9 0 1 416.71 455.12 110.20 o 11 0 1 368.16 247.48 59.02 o -11 1 1 276.59 102.75 75.57 o -10 1 1 153.82 0.09 59.71 o -9 1 1 132.14 42.22 51.23 o -8 1 1 154.86 63.04 48.87 o -7 1 1 19.44 0.01 53.11 o -6 1 1 461.60 408.00 56.37 o -5 1 1 4170.42 5856.05 628.07 o -4 1 1 8048.44 10247.39 783.66 o -3 1 1 7567.70 8928.13 768.34 o -2 1 1 2138.61 2593.42 216.32 o -1 1 1 3604.09 5052.79 366.11 o 0 1 1 13860.36 16437.79 1178.17 o 1 1 1 26498.25 27885.32 10387.26 o 3 1 1 16677.78 22389.23 4155.44 o 4 1 1 6656.26 10014.96 1682.48 o 5 1 1 36.24 57.19 32.51 o 6 1 1 540.63 491.58 82.15 o 7 1 1 2401.69 2528.72 207.31 o 8 1 1 755.65 627.11 76.88 o 9 1 1 1083.04 880.38 141.52 o 10 1 1 171.54 149.34 78.45 o 11 1 1 2.37 2.83 28.60 o -11 2 1 3.66 0.09 78.81 o -10 2 1 15.43 0.02 56.77 o -9 2 1 899.71 993.70 108.90 o -8 2 1 196.78 87.36 49.02 o -7 2 1 1258.58 1532.83 116.10 o -6 2 1 6.78 6.97 24.68 o -5 2 1 4995.47 6491.32 643.88 o -4 2 1 547.56 756.99 99.10 o -3 2 1 313.32 336.30 34.83 o -2 2 1 3770.11 5694.05 682.96 o -1 2 1 3724.40 5764.17 586.90 o 0 2 1 3303.80 3523.93 198.88 o 1 2 1 3.27 7.45 5.22 o 2 2 1 17879.45 28584.35 1839.25 o 3 2 1 12490.07 13168.16 1000.09 o 4 2 1 6083.30 8896.48 1766.23 o 5 2 1 14157.28 15353.22 4026.42 o 6 2 1 7.70 26.49 36.86 o 7 2 1 2808.50 3031.63 387.83 o 8 2 1 250.53 154.67 73.49 o 9 2 1 19.42 0.16 40.22 o 10 2 1 8.81 0.09 31.54 o 11 2 1 176.07 72.81 48.97 o -11 3 1 145.20 0.04 87.53 o -10 3 1 97.94 42.24 61.18 o -9 3 1 347.81 329.54 67.05 o -8 3 1 7.56 0.23 40.65 o -7 3 1 9.64 0.00 36.64 o -6 3 1 2417.24 2709.00 279.98 o -5 3 1 7465.88 10201.53 1323.13 o -4 3 1 6.90 0.27 12.11 o -3 3 1 4908.90 6138.27 760.15 o -2 3 1 114.22 100.92 9.81 o -1 3 1 1714.44 1903.31 335.55 o 0 3 1 11219.88 11653.12 838.19 o 1 3 1 1892.79 2726.69 833.19 o 2 3 1 2800.26 2882.18 810.51 o 3 3 1 9192.91 12196.08 753.95 o 4 3 1 3124.90 4094.79 315.37 o 5 3 1 35.75 0.10 42.99 o 6 3 1 3405.88 3577.00 406.24 o 7 3 1 3692.38 4154.76 460.16 o 8 3 1 69.23 0.30 41.14 o 9 3 1 590.69 572.96 67.82 o 10 3 1 69.90 80.70 36.14 o 11 3 1 41.19 0.04 110.64 o -11 4 1 127.66 16.73 115.96 o -10 4 1 1.53 0.07 87.45 o -9 4 1 139.16 14.87 52.51 o -8 4 1 81.18 0.00 42.09 o -7 4 1 262.83 94.91 44.98 o -6 4 1 2.34 0.03 49.04 o -5 4 1 653.09 704.75 100.28 o -4 4 1 16.70 14.62 10.75 o -3 4 1 3992.66 5256.76 501.71 o -2 4 1 1596.96 1872.85 331.56 o -1 4 1 21808.73 23935.68 3441.92 o 1 4 1 342.38 378.06 78.04 o 2 4 1 10620.79 7887.44 576.75 o 3 4 1 3585.97 2827.89 211.86 o 4 4 1 2721.30 3724.43 317.63 o 5 4 1 1723.85 2001.08 372.50 o 6 4 1 66.55 56.81 28.34 o 7 4 1 82.54 80.38 31.56 o 8 4 1 85.27 38.46 35.42 o 9 4 1 1939.67 2115.60 134.70 o 10 4 1 11.04 0.16 93.07 o 11 4 1 486.95 424.99 139.67 o -11 5 1 120.55 0.07 107.03 o -10 5 1 287.48 269.91 76.81 o -9 5 1 460.66 424.32 74.85 o -8 5 1 326.26 297.24 60.18 o -7 5 1 19.17 0.00 37.38 o -6 5 1 260.91 217.54 32.78 o -5 5 1 2233.22 2650.73 146.31 o -4 5 1 775.22 821.91 130.62 o -3 5 1 40.89 37.63 15.45 o -2 5 1 2250.69 2177.91 532.18 o -1 5 1 298.07 352.24 25.51 o 0 5 1 3868.43 4526.02 330.03 o 1 5 1 18049.40 18454.76 2513.33 o 2 5 1 1153.00 1118.50 211.76 o 3 5 1 7785.87 7908.17 1845.90 o 4 5 1 39.03 36.61 16.01 o 5 5 1 1304.65 2123.17 126.54 o 6 5 1 488.23 711.67 54.90 o 7 5 1 2423.22 2819.63 372.53 o 8 5 1 247.34 170.73 65.16 o 9 5 1 1205.95 1185.52 184.58 o 10 5 1 199.66 129.80 99.64 o 11 5 1 29.61 39.32 54.21 o -11 6 1 117.51 0.07 114.78 o -10 6 1 5.12 19.17 59.20 o -9 6 1 1550.14 1998.17 538.92 o -8 6 1 42.12 68.56 63.26 o -7 6 1 2557.76 3091.88 919.84 o -6 6 1 593.84 635.50 74.08 o -5 6 1 1787.90 2316.33 261.25 o -4 6 1 3.01 0.32 11.38 o -3 6 1 1013.15 778.11 58.58 o -2 6 1 900.05 1169.47 284.33 o -1 6 1 1330.45 1308.18 90.97 o 0 6 1 12570.52 10961.16 584.75 o 1 6 1 975.61 891.90 85.41 o 2 6 1 635.81 673.14 215.59 o 3 6 1 11904.23 11226.31 2340.65 o 4 6 1 64.57 84.78 27.81 o 5 6 1 9013.76 6712.19 502.22 o 6 6 1 1227.65 1075.90 208.17 o 7 6 1 1694.81 1847.69 334.12 o 8 6 1 1.56 0.32 43.64 o 9 6 1 77.22 144.56 60.25 o 10 6 1 63.46 53.95 58.93 o 11 6 1 27.88 79.70 74.34 o -11 7 1 173.29 63.60 113.23 o -10 7 1 348.73 321.84 145.66 o -9 7 1 100.84 0.92 97.87 o -8 7 1 270.56 303.89 121.00 o -7 7 1 1353.41 1319.09 118.32 o -6 7 1 327.23 364.24 55.94 o -5 7 1 1906.62 1853.94 139.62 o -4 7 1 529.74 463.42 66.94 o -3 7 1 3522.04 3287.66 403.84 o -2 7 1 800.75 594.97 154.41 o -1 7 1 2364.85 2208.30 142.41 o 0 7 1 529.85 489.47 40.00 o 1 7 1 14738.68 13346.62 1536.86 o 2 7 1 7896.38 8797.83 1536.75 o 3 7 1 6372.64 6290.56 1492.35 o 4 7 1 1885.01 1661.77 263.37 o 5 7 1 55.68 42.47 22.38 o 6 7 1 534.68 567.63 123.44 o 7 7 1 853.39 723.88 151.08 o 8 7 1 215.99 125.17 56.49 o 9 7 1 306.58 340.92 99.03 o 10 7 1 2.71 0.01 50.59 o 11 7 1 0.30 0.01 56.28 o -10 8 1 51.53 43.64 60.22 o -9 8 1 4.25 28.73 61.90 o -8 8 1 44.08 19.09 30.35 o -7 8 1 284.77 245.52 65.12 o -6 8 1 399.11 264.53 80.21 o -5 8 1 2053.44 2024.76 427.10 o -4 8 1 60.96 20.88 19.72 o -3 8 1 15774.00 13650.18 1171.92 o -2 8 1 1790.87 1756.20 237.26 o -1 8 1 20183.32 18800.03 1131.78 o 0 8 1 3629.66 3260.05 184.21 o 1 8 1 7303.07 6766.41 753.88 o 2 8 1 406.76 380.92 34.04 o 3 8 1 39.75 26.75 15.34 o 4 8 1 65.31 32.61 17.41 o 5 8 1 453.48 327.19 50.53 o 6 8 1 65.37 17.30 26.17 o 7 8 1 33.49 3.77 29.75 o 8 8 1 226.74 218.42 96.37 o 9 8 1 129.03 144.72 61.75 o 10 8 1 63.53 2.21 59.96 o -10 9 1 109.70 107.47 100.65 o -9 9 1 15.53 0.02 54.06 o -8 9 1 407.96 319.42 89.76 o -7 9 1 220.39 166.89 34.77 o -6 9 1 15.06 0.09 22.07 o -5 9 1 1180.50 1100.98 303.15 o -4 9 1 2560.40 2266.73 612.33 o -3 9 1 933.24 707.16 168.67 o -2 9 1 621.77 450.03 52.47 o -1 9 1 33.30 10.51 10.81 o 0 9 1 7452.46 6953.43 366.83 o 1 9 1 8756.60 7976.90 541.57 o 2 9 1 3043.15 2937.35 371.77 o 3 9 1 4966.01 4702.19 955.28 o 4 9 1 58.65 3.17 21.08 o 5 9 1 67.90 81.12 28.51 o 6 9 1 237.21 174.92 59.84 o 7 9 1 465.93 604.67 117.98 o 8 9 1 31.83 0.02 30.70 o 9 9 1 397.63 309.62 78.45 o 10 9 1 50.20 37.87 62.52 o -10 10 1 47.18 3.14 63.79 o -9 10 1 113.94 196.86 73.23 o -8 10 1 57.05 32.89 33.40 o -7 10 1 1638.00 1441.59 164.43 o -6 10 1 0.71 0.04 24.87 o -5 10 1 150.43 97.03 37.13 o -4 10 1 624.66 495.64 50.70 o -3 10 1 792.28 635.12 75.97 o -2 10 1 1678.39 1634.21 109.34 o -1 10 1 1637.43 1390.40 80.43 o 0 10 1 4.32 1.99 11.93 o 1 10 1 17.94 19.81 16.87 o 2 10 1 886.22 713.04 169.72 o 3 10 1 6231.49 5902.08 1049.48 o 4 10 1 455.58 424.33 53.19 o 5 10 1 7059.60 6614.49 969.32 o 6 10 1 628.24 716.77 90.56 o 7 10 1 2358.67 2199.16 260.73 o 8 10 1 3.49 0.04 32.75 o 9 10 1 1.25 0.04 49.78 o 10 10 1 4.37 5.41 59.42 o -10 11 1 5.83 0.00 59.65 o -9 11 1 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