#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2216161.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_2216161_Fobs loop_ _publ_author_name 'Tian, Lai-Jin' 'Yang, Hong-Jun' 'Ni, Zhong-Hai' _publ_section_title ; Azido{2-[(tri-2-pyridylmethyl)iminomethyl]phenolato}nickel(II) ; _journal_coeditor_code WN2208 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2812 _journal_volume 63 _journal_year 2007 _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 103.044 _cell_angle_gamma 90.000 _cell_length_a 10.7977 _cell_length_b 14.9156 _cell_length_c 12.7543 _exptl_crystal_F_000 960.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file wn2208Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' t070325m in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 205.17 _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 2902.58 2704.66 153.63 o 4 0 0 741.48 706.26 37.04 o 6 0 0 3037.95 2975.20 120.75 o 8 0 0 4597.80 4528.76 162.29 o 10 0 0 13.01 55.51 34.78 o 12 0 0 258.36 259.03 86.36 o 1 1 0 3803.76 3828.34 168.84 o 2 1 0 5592.56 5420.36 284.01 o 3 1 0 756.66 692.78 27.84 o 4 1 0 7964.90 7481.29 342.18 o 5 1 0 1352.43 1360.97 50.07 o 6 1 0 541.24 569.13 30.10 o 7 1 0 69.44 70.61 20.94 o 8 1 0 138.07 131.33 24.50 o 9 1 0 1039.76 1120.62 47.67 o 10 1 0 72.33 70.75 27.73 o 11 1 0 521.51 626.35 80.70 o 12 1 0 168.79 200.20 51.01 o 0 2 0 2136.22 1858.08 47.03 o 1 2 0 9694.70 10104.37 430.40 o 2 2 0 19534.44 19967.12 1037.89 o 3 2 0 1952.68 1986.43 89.04 o 4 2 0 142.22 151.10 15.53 o 5 2 0 14899.33 14942.32 695.07 o 6 2 0 1924.02 1813.94 90.14 o 7 2 0 2963.72 2782.17 69.15 o 8 2 0 10.69 20.32 18.94 o 9 2 0 4.12 21.58 30.87 o 10 2 0 135.91 142.36 40.43 o 11 2 0 483.95 545.89 55.25 o 12 2 0 164.25 220.75 52.50 o 1 3 0 39.80 38.89 8.89 o 2 3 0 2062.56 2065.16 122.82 o 3 3 0 143.60 146.66 15.10 o 4 3 0 1972.72 1815.70 90.77 o 5 3 0 1761.58 1816.36 80.42 o 6 3 0 256.70 284.81 23.83 o 7 3 0 32.82 45.48 17.31 o 8 3 0 1926.73 1702.16 75.29 o 9 3 0 152.92 166.34 35.10 o 10 3 0 1310.58 1352.86 69.35 o 11 3 0 1.56 10.97 23.61 o 12 3 0 13.92 59.85 33.10 o 0 4 0 84.75 77.38 15.79 o 1 4 0 1012.90 893.55 32.26 o 2 4 0 2.22 6.17 10.26 o 3 4 0 13.38 13.67 10.30 o 4 4 0 357.52 364.91 25.15 o 5 4 0 1664.32 1500.50 87.37 o 6 4 0 1149.42 1141.63 42.26 o 7 4 0 2096.45 2007.39 136.92 o 8 4 0 11.64 25.04 22.58 o 9 4 0 13.75 19.71 21.77 o 10 4 0 114.78 147.33 35.21 o 11 4 0 150.98 237.52 42.31 o 12 4 0 366.35 423.29 56.70 o 1 5 0 1390.98 1363.97 35.80 o 2 5 0 3698.10 3667.90 146.35 o 3 5 0 3980.41 3900.60 226.15 o 4 5 0 1790.53 1828.91 88.31 o 5 5 0 461.82 489.36 28.58 o 6 5 0 26.10 17.64 15.90 o 7 5 0 0.98 13.67 21.84 o 8 5 0 829.68 815.91 55.77 o 9 5 0 1401.92 1344.29 68.98 o 10 5 0 258.25 286.80 44.80 o 11 5 0 432.01 482.78 58.24 o 12 5 0 11.92 75.85 30.47 o 0 6 0 1389.58 1304.65 46.00 o 1 6 0 86.04 71.87 13.45 o 2 6 0 2378.24 2311.98 85.86 o 3 6 0 1297.48 1339.70 52.70 o 4 6 0 275.99 290.13 23.43 o 5 6 0 484.95 499.90 35.88 o 6 6 0 4626.41 4306.84 240.81 o 7 6 0 106.13 116.20 30.89 o 8 6 0 215.33 267.61 40.92 o 9 6 0 20.31 17.48 23.52 o 10 6 0 145.33 124.38 34.90 o 11 6 0 33.39 27.60 24.74 o 12 6 0 633.41 697.18 114.47 o 1 7 0 325.12 324.25 21.92 o 2 7 0 6.24 11.77 17.19 o 3 7 0 300.86 235.33 22.81 o 4 7 0 1308.56 1177.29 45.04 o 5 7 0 1106.41 1131.62 64.53 o 6 7 0 117.57 104.05 28.97 o 7 7 0 871.74 842.40 56.35 o 8 7 0 14.98 32.23 26.17 o 9 7 0 19.77 40.28 25.59 o 10 7 0 644.76 658.68 81.41 o 11 7 0 337.26 370.16 53.52 o 0 8 0 144.87 136.96 27.19 o 1 8 0 8199.02 7910.00 221.10 o 2 8 0 1913.67 2023.87 85.74 o 3 8 0 34.34 37.56 16.41 o 4 8 0 4.02 2.79 21.10 o 5 8 0 786.83 792.03 52.06 o 6 8 0 616.38 636.01 51.68 o 7 8 0 3055.85 2979.31 122.16 o 8 8 0 518.36 444.24 61.78 o 9 8 0 10.62 4.44 23.31 o 10 8 0 98.67 85.52 31.81 o 11 8 0 294.37 351.78 86.33 o 1 9 0 487.96 543.70 30.59 o 2 9 0 406.20 402.42 29.33 o 3 9 0 46.31 44.66 18.80 o 4 9 0 1822.57 1698.37 93.15 o 5 9 0 92.26 94.49 32.39 o 6 9 0 15.37 40.76 25.97 o 7 9 0 357.11 376.36 47.92 o 8 9 0 535.68 541.51 56.14 o 9 9 0 11.23 15.11 25.20 o 10 9 0 365.15 406.09 53.83 o 11 9 0 2.26 33.11 25.74 o 0 10 0 8672.71 8420.17 201.99 o 1 10 0 2430.74 2295.13 54.76 o 2 10 0 34.90 40.26 22.83 o 3 10 0 165.18 143.03 33.20 o 4 10 0 191.93 214.36 38.22 o 5 10 0 910.58 955.44 59.56 o 6 10 0 956.42 954.71 63.33 o 7 10 0 8.25 16.33 29.03 o 8 10 0 1154.00 1088.72 70.23 o 9 10 0 138.52 214.05 42.52 o 10 10 0 51.94 56.79 31.05 o 1 11 0 597.76 555.98 40.72 o 2 11 0 496.43 500.78 39.20 o 3 11 0 2240.06 1956.37 75.08 o 4 11 0 90.76 102.94 33.51 o 5 11 0 155.04 143.67 36.53 o 6 11 0 742.87 735.11 61.36 o 7 11 0 32.24 57.23 30.28 o 8 11 0 3.04 11.18 26.54 o 9 11 0 382.57 481.91 60.02 o 10 11 0 4.30 19.30 29.06 o 0 12 0 956.13 900.69 62.88 o 1 12 0 142.01 163.76 30.42 o 2 12 0 910.26 916.97 60.91 o 3 12 0 10.95 -5.58 27.07 o 4 12 0 395.52 375.49 48.94 o 5 12 0 446.35 515.71 54.35 o 6 12 0 1724.99 1707.77 87.53 o 7 12 0 104.81 118.69 35.79 o 8 12 0 74.09 116.04 36.53 o 9 12 0 22.05 32.17 30.95 o 1 13 0 209.95 221.10 40.15 o 2 13 0 1772.15 1540.96 71.51 o 3 13 0 758.22 837.98 63.27 o 4 13 0 51.47 27.80 29.76 o 5 13 0 658.07 595.11 59.27 o 6 13 0 357.34 436.40 54.34 o 7 13 0 24.22 53.01 31.04 o 8 13 0 167.04 190.69 43.14 o 0 14 0 6.63 -12.62 33.47 o 1 14 0 1178.19 1088.90 72.98 o 2 14 0 237.07 309.25 46.53 o 3 14 0 45.53 75.46 34.12 o 4 14 0 110.79 109.87 37.61 o 5 14 0 155.02 237.82 45.23 o 6 14 0 0.48 20.05 30.28 o 7 14 0 399.94 443.09 58.50 o 8 14 0 41.51 72.28 35.36 o 1 15 0 758.49 732.61 71.76 o 2 15 0 628.25 651.93 71.35 o 3 15 0 551.13 526.64 58.61 o 4 15 0 746.72 750.81 68.29 o 5 15 0 71.92 63.94 35.07 o 6 15 0 9.39 31.41 33.48 o 7 15 0 8.57 53.57 32.11 o 0 16 0 15.54 60.89 71.77 o 1 16 0 7.40 2.12 40.23 o 2 16 0 30.44 -14.29 32.11 o 3 16 0 1.67 25.99 34.87 o 4 16 0 10.83 50.17 38.07 o 5 16 0 0.53 43.04 35.27 o 1 17 0 107.58 111.31 50.61 o 2 17 0 9.75 11.39 43.95 o 3 17 0 483.79 538.84 71.93 o 4 17 0 3.66 33.20 37.59 o 0 18 0 58.96 55.72 67.17 o 1 18 0 15.80 60.40 44.22 o -11 0 1 91.41 100.67 55.44 o -9 0 1 170.71 179.53 40.91 o -7 0 1 2977.25 2739.64 242.12 o -5 0 1 10186.67 10513.87 627.23 o -3 0 1 163.74 198.95 20.73 o -1 0 1 9582.25 10386.62 136.51 o 1 0 1 5943.02 6710.65 101.92 o 3 0 1 1758.35 1834.43 81.09 o 5 0 1 17490.30 17591.37 1065.95 o 7 0 1 67.34 73.63 30.30 o 9 0 1 513.31 653.90 59.88 o 11 0 1 726.99 757.91 125.14 o -12 1 1 0.71 12.91 44.50 o -11 1 1 40.27 68.40 29.83 o -10 1 1 93.85 161.06 30.00 o -9 1 1 381.85 402.30 35.97 o -8 1 1 512.89 524.50 36.27 o -7 1 1 88.64 74.00 19.44 o -6 1 1 1.22 -0.57 12.96 o -5 1 1 28.24 46.17 14.44 o -4 1 1 4402.93 4301.10 152.89 o -3 1 1 14363.23 14555.70 615.23 o -2 1 1 153.39 170.39 9.96 o -1 1 1 11769.93 12507.86 329.75 o 1 1 1 4279.38 4574.20 136.65 o 2 1 1 7379.82 7218.07 203.53 o 3 1 1 3028.78 3126.82 76.27 o 4 1 1 7716.04 7253.51 226.16 o 5 1 1 18073.85 18475.51 601.73 o 6 1 1 45.51 39.17 16.61 o 7 1 1 1112.41 1064.14 42.24 o 8 1 1 886.68 882.34 41.99 o 9 1 1 31.06 67.74 27.80 o 10 1 1 633.49 699.11 56.70 o 11 1 1 16.89 35.36 33.11 o 12 1 1 4.60 20.62 32.89 o -12 2 1 689.55 791.85 89.34 o -11 2 1 108.12 156.83 34.87 o -10 2 1 1.16 17.11 23.20 o -9 2 1 205.64 196.46 36.79 o -8 2 1 278.23 293.52 29.94 o -7 2 1 1049.25 1009.77 40.54 o -6 2 1 2276.08 1977.62 74.63 o -5 2 1 68.61 105.16 18.84 o -4 2 1 2356.71 2287.48 94.09 o -3 2 1 121.58 123.97 12.83 o -2 2 1 8576.27 8685.59 419.20 o -1 2 1 1826.53 1943.68 60.06 o 0 2 1 19036.29 19460.72 594.93 o 1 2 1 16.53 29.54 8.07 o 2 2 1 91.51 104.70 10.36 o 3 2 1 1447.76 1451.53 36.86 o 4 2 1 645.91 684.44 34.80 o 5 2 1 2805.57 2714.26 59.52 o 6 2 1 3965.99 3573.86 116.41 o 7 2 1 1923.77 1897.59 81.44 o 8 2 1 267.65 257.09 45.17 o 9 2 1 12.62 25.32 31.39 o 10 2 1 67.57 136.65 33.09 o 11 2 1 25.68 58.99 32.21 o 12 2 1 346.22 310.80 63.15 o -12 3 1 30.97 78.70 29.32 o -11 3 1 1043.91 1025.39 105.74 o -10 3 1 244.78 230.39 39.22 o -9 3 1 249.90 260.10 40.49 o -8 3 1 92.66 76.33 23.40 o -7 3 1 285.76 295.63 27.78 o -6 3 1 0.07 0.18 13.07 o -5 3 1 2642.25 2637.70 134.72 o -4 3 1 60.79 65.33 12.46 o -3 3 1 1823.14 1742.89 66.01 o -2 3 1 2092.23 2068.42 83.82 o -1 3 1 9708.09 9703.15 299.68 o 0 3 1 17536.61 17474.81 437.27 o 1 3 1 2573.76 2475.17 74.40 o 2 3 1 1110.70 1127.57 40.20 o 3 3 1 6515.39 6507.85 225.19 o 4 3 1 48.83 38.74 12.40 o 5 3 1 314.69 284.68 20.98 o 6 3 1 2.70 -5.48 13.37 o 7 3 1 119.05 89.77 22.04 o 8 3 1 5.63 -11.39 20.01 o 9 3 1 1129.03 1112.02 62.69 o 10 3 1 0.59 0.04 22.35 o 11 3 1 406.55 448.55 53.49 o 12 3 1 1.50 32.62 33.63 o -12 4 1 723.91 749.21 100.74 o -11 4 1 600.61 561.86 76.83 o -10 4 1 303.69 307.77 43.60 o -9 4 1 404.85 390.13 46.03 o -8 4 1 668.90 690.83 52.09 o -7 4 1 1396.68 1425.34 91.70 o -6 4 1 3227.38 3077.46 140.12 o -5 4 1 621.58 553.69 27.68 o -4 4 1 17.28 13.38 11.26 o -3 4 1 1316.04 1351.27 66.53 o -2 4 1 7663.07 8184.47 286.27 o -1 4 1 16.46 8.69 9.51 o 0 4 1 3503.17 3564.93 84.49 o 1 4 1 14.77 16.51 8.95 o 2 4 1 7.51 -2.31 13.44 o 3 4 1 581.27 536.07 19.52 o 4 4 1 49.82 46.09 11.90 o 5 4 1 3230.46 3201.12 130.80 o 6 4 1 2173.61 2049.37 101.81 o 7 4 1 834.40 784.71 51.08 o 8 4 1 1280.91 1244.81 63.78 o 9 4 1 7.95 31.93 24.97 o 10 4 1 87.32 124.76 33.40 o 11 4 1 166.38 163.50 36.53 o 12 4 1 490.96 514.26 104.56 o -12 5 1 124.69 169.44 38.36 o -11 5 1 117.91 123.18 34.29 o -10 5 1 513.90 558.12 69.28 o -9 5 1 13.46 -7.87 22.67 o -8 5 1 2574.17 2498.76 156.98 o -7 5 1 779.68 769.64 40.93 o -6 5 1 713.59 742.72 37.32 o -5 5 1 266.66 292.46 25.45 o -4 5 1 1880.08 1619.48 102.17 o -3 5 1 58.47 53.36 13.57 o -2 5 1 595.53 525.89 21.58 o -1 5 1 2339.83 2192.41 79.06 o 0 5 1 6765.39 6431.98 210.67 o 1 5 1 4.50 9.09 10.10 o 2 5 1 2233.78 1943.93 62.21 o 3 5 1 2.21 2.92 8.81 o 4 5 1 1326.13 1279.93 48.49 o 5 5 1 139.83 126.77 17.15 o 6 5 1 1.40 15.70 22.11 o 7 5 1 47.26 54.06 25.58 o 8 5 1 26.21 62.08 27.63 o 9 5 1 149.74 176.94 37.37 o 10 5 1 605.94 585.51 75.90 o 11 5 1 136.43 187.48 40.73 o 12 5 1 107.84 179.71 38.60 o -12 6 1 50.21 85.25 32.20 o -11 6 1 722.17 789.54 113.80 o -10 6 1 12.70 1.40 24.07 o -9 6 1 0.77 16.24 22.93 o -8 6 1 485.62 482.04 49.92 o -7 6 1 6806.37 6408.34 394.52 o -6 6 1 14.14 20.32 16.34 o -5 6 1 3696.60 3726.12 200.87 o -4 6 1 3530.63 3705.80 188.43 o -3 6 1 1177.87 1228.90 69.54 o -2 6 1 1130.65 1105.26 39.28 o -1 6 1 2635.27 2437.89 70.39 o 0 6 1 1966.22 1857.95 42.12 o 1 6 1 3156.25 2868.42 44.20 o 2 6 1 234.36 243.10 19.36 o 3 6 1 3.03 10.41 16.30 o 4 6 1 132.75 119.22 15.21 o 5 6 1 1885.91 1722.05 67.71 o 6 6 1 31.18 32.72 23.16 o 7 6 1 1417.00 1310.13 105.54 o 8 6 1 1405.42 1351.60 68.08 o 9 6 1 97.88 140.66 34.90 o 10 6 1 80.66 98.36 32.01 o 11 6 1 1034.07 1003.42 151.66 o -11 7 1 138.17 157.42 38.42 o -10 7 1 1093.87 1069.33 135.77 o -9 7 1 2.94 7.37 23.42 o -8 7 1 72.46 120.74 33.78 o -7 7 1 16.92 34.00 24.50 o -6 7 1 60.34 87.28 27.67 o -5 7 1 966.20 984.40 42.01 o -4 7 1 392.79 351.03 27.99 o -3 7 1 2584.89 2454.64 106.42 o -2 7 1 12417.41 12475.18 423.96 o -1 7 1 9.65 6.91 11.96 o 0 7 1 361.06 403.72 23.73 o 1 7 1 313.38 289.59 21.03 o 2 7 1 2737.25 2587.25 51.92 o 3 7 1 27.72 22.94 12.72 o 4 7 1 1696.80 1571.69 69.54 o 5 7 1 725.77 762.30 50.05 o 6 7 1 635.23 559.12 49.03 o 7 7 1 2174.40 2060.06 93.42 o 8 7 1 171.97 208.30 39.31 o 9 7 1 280.99 309.18 46.18 o 10 7 1 232.47 248.83 49.05 o 11 7 1 74.15 108.11 36.14 o -11 8 1 1.32 5.61 25.80 o -10 8 1 40.64 78.55 31.78 o -9 8 1 189.38 190.47 40.81 o -8 8 1 2027.38 2027.14 83.14 o -7 8 1 398.97 382.76 46.58 o -6 8 1 3233.16 3156.51 129.03 o -5 8 1 18.85 35.04 23.60 o -4 8 1 559.78 536.34 34.72 o -3 8 1 1429.28 1484.01 87.05 o -2 8 1 963.50 812.76 31.46 o -1 8 1 415.09 443.04 26.29 o 0 8 1 7626.13 7314.54 141.41 o 1 8 1 157.46 154.84 19.86 o 2 8 1 2745.98 2513.76 70.74 o 3 8 1 13.43 6.78 14.23 o 4 8 1 576.24 573.44 46.24 o 5 8 1 32.81 29.60 24.06 o 6 8 1 3955.88 3691.89 293.78 o 7 8 1 73.81 60.90 28.88 o 8 8 1 25.99 22.14 26.13 o 9 8 1 54.77 56.94 30.00 o 10 8 1 1.39 40.61 27.92 o 11 8 1 19.39 43.96 29.52 o -11 9 1 98.00 134.26 35.91 o -10 9 1 2.67 9.53 25.66 o -9 9 1 1058.53 1108.69 155.49 o -8 9 1 83.53 86.42 32.42 o -7 9 1 506.61 552.82 53.46 o -6 9 1 1.37 5.49 23.36 o -5 9 1 982.84 835.40 55.06 o -4 9 1 24.73 -8.12 16.72 o -3 9 1 1242.88 1083.32 45.19 o -2 9 1 23.99 32.47 19.38 o -1 9 1 1729.59 1673.90 50.06 o 0 9 1 76.10 86.03 18.99 o 1 9 1 2659.23 2573.11 53.34 o 2 9 1 286.97 320.95 28.96 o 3 9 1 3211.82 2816.42 92.79 o 4 9 1 9.79 6.76 23.28 o 5 9 1 2266.23 2108.65 97.11 o 6 9 1 47.10 37.73 26.04 o 7 9 1 1332.20 1289.30 70.13 o 8 9 1 41.85 47.39 28.87 o 9 9 1 484.08 453.10 55.81 o 10 9 1 3.41 -2.69 24.14 o -10 10 1 6.00 6.89 27.10 o -9 10 1 12.43 -5.73 25.45 o -8 10 1 1.06 29.13 23.78 o -7 10 1 3.54 -4.17 23.60 o -6 10 1 726.97 717.14 63.68 o -5 10 1 994.43 969.08 59.99 o -4 10 1 76.93 87.50 29.81 o -3 10 1 161.76 149.15 32.99 o -2 10 1 60.65 67.38 22.05 o -1 10 1 1214.45 1071.27 57.19 o 0 10 1 1189.65 1076.31 41.35 o 1 10 1 2119.01 1794.31 49.34 o 2 10 1 498.04 525.72 39.98 o 3 10 1 29.76 40.41 27.75 o 4 10 1 12.93 16.53 26.27 o 5 10 1 2165.25 1912.64 77.62 o 6 10 1 284.26 332.14 45.34 o 7 10 1 260.90 305.68 44.45 o 8 10 1 162.53 190.55 39.75 o 9 10 1 28.19 26.56 28.15 o 10 10 1 9.12 6.07 27.16 o -10 11 1 218.50 342.60 62.63 o -9 11 1 11.00 36.49 31.86 o -8 11 1 296.10 386.02 52.55 o -7 11 1 628.11 744.92 63.93 o -6 11 1 0.21 -14.92 24.18 o -5 11 1 217.09 266.26 42.82 o -4 11 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