#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2214357.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_2214357_Fobs loop_ _publ_author_name 'Fu, Hai-Ying' 'Dou, Jian-Min' 'Li, Da-Cheng' 'Wang, Da-Qi' _publ_section_title ; {2-(2-Pyridyl)-5-[(2-pyridylmethylidene)aminomethyl]-1,3-oxazoline-\k^4^N}bis(thiocyanato-\kN)nickel(II) ; _journal_coeditor_code OM2112 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1793 _journal_page_last m1795 _journal_volume 63 _journal_year 2007 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.5236 _cell_length_b 15.0437 _cell_length_c 15.2181 _exptl_crystal_F_000 912.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file om2112Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 060911a in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 177.10 _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, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 4 0 0 13.52 11.81 17.06 o 6 0 0 45.57 84.40 39.00 o 8 0 0 161.88 275.01 58.60 o 10 0 0 255.12 209.32 78.37 o 1 1 0 13661.03 12246.11 277.58 o 2 1 0 2978.31 2664.20 122.49 o 3 1 0 3771.12 3423.15 89.30 o 4 1 0 40.37 15.30 11.31 o 5 1 0 568.66 621.53 84.90 o 6 1 0 795.81 643.92 44.24 o 7 1 0 15.49 -13.93 26.20 o 8 1 0 568.08 658.69 62.22 o 9 1 0 3.03 -12.10 38.55 o 10 1 0 0.38 -51.08 40.44 o 0 2 0 4519.53 5199.38 153.03 o 1 2 0 9636.33 11521.10 289.19 o 2 2 0 3351.71 4104.76 90.61 o 3 2 0 723.04 729.54 28.05 o 4 2 0 1195.97 1265.31 53.51 o 5 2 0 7670.06 7480.70 242.51 o 6 2 0 6.63 43.07 24.95 o 7 2 0 507.79 540.94 59.37 o 8 2 0 24.91 124.39 38.41 o 9 2 0 705.20 813.28 70.02 o 10 2 0 2.50 1.64 38.72 o 1 3 0 717.39 623.18 38.51 o 2 3 0 728.34 593.42 28.40 o 3 3 0 5330.67 4898.05 104.79 o 4 3 0 1514.04 1154.10 41.25 o 5 3 0 4.28 24.19 16.24 o 6 3 0 818.21 717.21 39.17 o 7 3 0 114.37 103.46 42.61 o 8 3 0 512.36 614.14 62.98 o 9 3 0 12.49 -20.34 37.65 o 0 4 0 12695.53 14305.85 414.61 o 1 4 0 985.38 1015.34 27.57 o 2 4 0 2432.51 2716.45 55.35 o 3 4 0 2979.89 3647.82 82.01 o 4 4 0 946.06 958.97 37.29 o 5 4 0 512.58 586.81 51.72 o 6 4 0 352.10 400.20 33.59 o 7 4 0 1974.25 1912.36 70.30 o 8 4 0 647.09 781.93 114.28 o 9 4 0 0.36 -35.42 34.17 o 1 5 0 1344.51 1161.02 56.21 o 2 5 0 2.58 -10.46 7.75 o 3 5 0 875.86 692.00 50.58 o 4 5 0 182.11 176.52 18.62 o 5 5 0 545.42 494.98 37.42 o 6 5 0 389.50 452.84 45.83 o 7 5 0 9.38 -1.80 25.07 o 8 5 0 100.91 93.94 37.86 o 9 5 0 58.22 39.09 40.73 o 0 6 0 850.54 871.17 38.42 o 1 6 0 784.58 843.27 27.17 o 2 6 0 4421.03 4399.47 159.51 o 3 6 0 7816.80 7903.65 171.80 o 4 6 0 104.00 151.10 22.66 o 5 6 0 1544.74 1366.31 79.42 o 6 6 0 139.33 192.29 27.93 o 7 6 0 894.14 872.84 47.31 o 8 6 0 80.64 31.48 29.59 o 9 6 0 84.85 43.51 47.80 o 1 7 0 186.09 156.20 14.91 o 2 7 0 111.84 68.84 22.87 o 3 7 0 1.68 -16.08 12.92 o 4 7 0 2767.73 2547.27 94.08 o 5 7 0 15.52 -4.97 14.11 o 6 7 0 1179.52 1199.12 45.26 o 7 7 0 3.01 5.99 26.75 o 8 7 0 6.78 -21.03 38.23 o 9 7 0 0.16 27.20 41.93 o 0 8 0 3795.43 3674.04 122.89 o 1 8 0 1528.01 1701.94 47.98 o 2 8 0 3997.21 4042.22 96.18 o 3 8 0 479.98 473.12 27.30 o 4 8 0 46.08 69.23 20.36 o 5 8 0 49.00 76.53 17.58 o 6 8 0 43.09 9.14 33.63 o 7 8 0 292.40 296.14 38.97 o 8 8 0 7.73 9.32 30.16 o 9 8 0 14.39 -30.65 41.24 o 1 9 0 3841.09 3594.83 87.74 o 2 9 0 300.60 235.34 21.18 o 3 9 0 284.18 284.36 28.50 o 4 9 0 524.07 486.65 30.52 o 5 9 0 227.84 248.97 25.85 o 6 9 0 9.62 18.22 24.98 o 7 9 0 7.25 -25.25 28.80 o 8 9 0 30.38 -12.04 30.96 o 0 10 0 3743.50 3880.91 134.15 o 1 10 0 92.87 106.34 18.63 o 2 10 0 293.75 285.30 39.61 o 3 10 0 307.79 378.09 40.97 o 4 10 0 936.18 985.52 95.12 o 5 10 0 178.12 217.21 29.32 o 6 10 0 22.88 -3.12 20.25 o 7 10 0 647.21 763.04 83.85 o 8 10 0 44.62 9.49 39.60 o 1 11 0 37.22 -8.05 27.16 o 2 11 0 478.09 451.19 35.07 o 3 11 0 29.77 -14.01 18.79 o 4 11 0 799.57 816.89 52.57 o 5 11 0 0.93 0.37 22.35 o 6 11 0 293.99 332.23 33.52 o 7 11 0 67.04 75.49 34.12 o 0 12 0 11.65 -20.05 24.17 o 1 12 0 784.08 779.35 35.89 o 2 12 0 584.37 780.04 49.12 o 3 12 0 54.62 62.76 32.87 o 4 12 0 262.39 354.58 43.85 o 5 12 0 1281.17 1451.13 78.69 o 6 12 0 74.71 46.15 26.75 o 7 12 0 46.79 8.37 33.27 o 1 13 0 490.41 564.42 34.40 o 2 13 0 339.69 295.42 30.13 o 3 13 0 365.78 355.20 40.64 o 4 13 0 0.12 -23.68 27.54 o 5 13 0 3.73 -9.67 53.13 o 6 13 0 1.25 -38.63 25.75 o 0 14 0 1087.19 1316.55 71.59 o 1 14 0 153.54 142.87 27.70 o 2 14 0 63.58 103.90 33.52 o 3 14 0 75.66 38.72 31.05 o 4 14 0 249.52 234.90 38.44 o 5 14 0 139.57 171.58 57.72 o 6 14 0 4.15 7.05 29.23 o 1 15 0 0.46 -29.26 28.03 o 2 15 0 5.00 -20.95 40.14 o 3 15 0 203.99 262.08 42.54 o 4 15 0 314.58 441.53 53.42 o 5 15 0 0.32 45.20 48.11 o 0 16 0 108.52 204.97 66.40 o 1 16 0 4.73 -41.54 27.69 o 2 16 0 19.76 -25.03 38.77 o 3 16 0 122.46 257.50 45.25 o 4 16 0 20.67 22.22 45.74 o 1 17 0 34.78 -11.12 41.41 o 2 17 0 0.07 -0.03 45.66 o 3 17 0 155.95 241.72 63.52 o 1 0 1 3100.32 3111.45 65.71 o 2 0 1 2009.82 1902.94 67.22 o 3 0 1 4661.21 4813.09 161.95 o 4 0 1 0.01 -14.74 9.83 o 5 0 1 820.18 639.59 85.12 o 6 0 1 131.85 135.15 34.67 o 7 0 1 2803.22 2719.96 149.43 o 8 0 1 201.15 348.91 48.61 o 9 0 1 126.22 102.14 41.82 o 10 0 1 29.60 12.40 42.68 o -10 1 1 18.35 -2.78 39.81 o -9 1 1 75.48 89.43 39.15 o -8 1 1 623.18 780.83 143.59 o -7 1 1 23.39 20.04 59.81 o -6 1 1 1276.67 1086.19 56.12 o -5 1 1 478.13 413.62 55.07 o -4 1 1 134.98 194.34 22.35 o -3 1 1 1919.69 1851.17 51.88 o -2 1 1 36.41 13.25 10.28 o -1 1 1 5074.61 4269.37 96.57 o 0 1 1 552.78 650.73 17.87 o 1 1 1 4660.81 4310.28 104.02 o 2 1 1 18.74 28.37 6.45 o 3 1 1 1723.78 1813.87 63.74 o 4 1 1 243.75 166.71 15.85 o 5 1 1 473.15 527.69 31.20 o 6 1 1 1163.84 1136.75 56.86 o 7 1 1 18.27 26.76 29.15 o 8 1 1 658.24 717.07 80.51 o 9 1 1 93.24 102.56 43.67 o 10 1 1 15.72 54.24 45.08 o -10 2 1 111.24 33.17 49.46 o -9 2 1 161.68 119.74 57.66 o -8 2 1 204.74 251.16 45.11 o -7 2 1 197.70 182.70 37.53 o -6 2 1 29.78 32.80 28.15 o -5 2 1 48.67 96.07 49.36 o -4 2 1 1570.12 1366.09 45.88 o -3 2 1 1732.64 1672.35 52.46 o -2 2 1 12020.67 14078.28 377.40 o 0 2 1 31363.79 35512.25 640.48 o 2 2 1 12549.28 14104.47 347.52 o 3 2 1 1808.72 1702.69 67.91 o 4 2 1 1355.07 1335.13 39.05 o 5 2 1 62.83 136.97 19.62 o 6 2 1 33.72 26.67 27.81 o 7 2 1 206.00 198.30 35.03 o 8 2 1 204.63 216.78 42.71 o 9 2 1 149.04 91.02 56.72 o 10 2 1 109.89 109.83 66.40 o -9 3 1 79.93 54.00 41.11 o -8 3 1 53.64 61.70 36.80 o -7 3 1 63.09 83.15 32.26 o -6 3 1 999.08 965.63 68.92 o -5 3 1 948.94 815.52 36.88 o -4 3 1 739.37 753.39 32.52 o -3 3 1 574.66 621.02 26.31 o -2 3 1 806.77 807.54 20.34 o 0 3 1 1372.79 1319.83 27.97 o 2 3 1 875.27 886.82 27.94 o 3 3 1 705.40 577.23 31.20 o 4 3 1 801.67 767.58 27.70 o 5 3 1 968.35 828.16 37.64 o 6 3 1 939.94 868.89 41.99 o 7 3 1 66.67 117.34 27.44 o 8 3 1 76.69 78.28 34.70 o 9 3 1 68.14 130.84 42.37 o -9 4 1 420.43 461.07 54.55 o -8 4 1 10.72 57.09 35.93 o -7 4 1 1301.89 1315.20 68.63 o -6 4 1 144.31 158.24 26.31 o -5 4 1 3759.97 3756.76 118.93 o -4 4 1 280.17 297.19 23.87 o -3 4 1 5235.72 5349.64 113.52 o -2 4 1 68.11 96.30 11.31 o -1 4 1 1234.04 1151.83 30.49 o 0 4 1 12.05 5.90 5.54 o 1 4 1 1229.48 1089.18 28.67 o 2 4 1 102.43 85.42 12.09 o 3 4 1 5174.17 5315.25 107.02 o 4 4 1 250.44 349.92 18.88 o 5 4 1 3755.10 3752.03 112.60 o 6 4 1 128.39 202.90 28.66 o 7 4 1 1395.09 1322.06 57.81 o 8 4 1 10.84 71.22 35.11 o 9 4 1 385.57 472.90 54.82 o -9 5 1 0.49 -8.42 36.45 o -8 5 1 350.68 425.68 51.16 o -7 5 1 391.74 465.73 47.99 o -6 5 1 1335.20 1403.67 67.63 o -5 5 1 356.28 390.32 37.02 o -4 5 1 2311.90 2303.41 60.19 o -3 5 1 1123.76 1111.61 41.39 o -2 5 1 832.51 779.46 26.26 o -1 5 1 4040.89 4117.31 103.75 o 0 5 1 4141.37 4590.48 100.12 o 1 5 1 3713.23 4160.15 91.78 o 2 5 1 862.11 857.20 37.69 o 3 5 1 1189.63 1069.75 52.56 o 4 5 1 2479.04 2307.95 58.01 o 5 5 1 376.88 379.79 31.28 o 6 5 1 1287.74 1324.41 53.72 o 7 5 1 370.92 396.65 37.11 o 8 5 1 372.60 390.27 64.45 o 9 5 1 1.93 -55.76 37.17 o -9 6 1 15.22 0.06 37.97 o -8 6 1 112.21 99.29 40.42 o -7 6 1 338.35 455.42 44.48 o -6 6 1 201.23 244.56 30.18 o -5 6 1 1196.26 1228.02 49.03 o -4 6 1 2120.88 1890.61 46.45 o -3 6 1 15.92 430.93 54.37 o -2 6 1 4658.15 4757.67 107.50 o -1 6 1 880.96 830.03 27.11 o 0 6 1 4812.43 4674.06 103.31 o 1 6 1 895.37 820.87 26.32 o 2 6 1 4687.45 4778.36 94.42 o 3 6 1 11.94 411.74 61.08 o 4 6 1 1948.01 1921.12 42.29 o 5 6 1 1204.53 1241.50 51.73 o 6 6 1 206.38 223.51 30.64 o 7 6 1 367.06 351.08 37.69 o 8 6 1 95.01 105.44 32.01 o 9 6 1 11.83 -16.20 36.36 o -9 7 1 139.92 131.86 43.40 o -8 7 1 133.49 155.37 42.39 o -7 7 1 9.82 14.09 27.94 o -6 7 1 812.31 828.30 39.59 o -5 7 1 147.98 123.37 20.24 o -4 7 1 422.78 505.46 25.05 o -3 7 1 3597.40 3120.16 137.95 o -2 7 1 791.18 887.05 41.13 o -1 7 1 1926.07 1531.95 42.64 o 0 7 1 111.29 123.44 13.78 o 1 7 1 1844.51 1666.34 45.14 o 2 7 1 856.25 832.04 29.56 o 3 7 1 3507.15 3402.38 73.17 o 4 7 1 429.16 442.29 49.11 o 5 7 1 149.78 106.69 17.32 o 6 7 1 763.99 712.48 54.46 o 7 7 1 11.10 4.92 26.05 o 8 7 1 144.77 206.90 45.57 o 9 7 1 115.73 101.64 38.06 o -9 8 1 85.74 54.78 76.83 o -8 8 1 163.77 121.66 35.92 o -7 8 1 788.16 815.48 50.87 o -6 8 1 92.66 101.28 23.02 o -5 8 1 472.64 537.13 28.10 o -4 8 1 969.35 1092.28 50.74 o -3 8 1 956.96 963.55 60.17 o -2 8 1 2364.46 2320.53 81.22 o -1 8 1 138.91 134.75 16.29 o 0 8 1 563.16 480.72 34.74 o 1 8 1 123.88 139.45 32.50 o 2 8 1 2268.48 2307.95 84.56 o 3 8 1 911.19 895.04 38.89 o 4 8 1 933.97 956.54 69.71 o 5 8 1 513.23 539.47 34.13 o 6 8 1 87.14 75.89 27.95 o 7 8 1 785.12 828.78 52.51 o 8 8 1 165.17 151.78 34.64 o 9 8 1 81.55 33.90 33.90 o -8 9 1 129.25 136.95 38.68 o -7 9 1 187.18 241.18 38.31 o -6 9 1 315.03 377.28 38.58 o -5 9 1 592.38 571.82 30.10 o -4 9 1 1138.04 1095.73 52.71 o -3 9 1 0.08 -22.31 14.87 o -2 9 1 350.55 422.28 26.97 o -1 9 1 1708.11 1714.21 50.30 o 0 9 1 804.08 737.07 29.86 o 1 9 1 1691.34 1680.09 48.66 o 2 9 1 441.96 366.62 30.96 o 3 9 1 0.23 -5.45 14.91 o 4 9 1 1017.49 1120.39 62.62 o 5 9 1 566.13 516.61 34.73 o 6 9 1 337.41 405.10 33.76 o 7 9 1 205.63 254.17 38.90 o 8 9 1 140.06 79.17 33.93 o -8 10 1 33.98 -30.34 30.29 o -7 10 1 390.68 431.63 43.13 o -6 10 1 36.45 13.60 27.72 o -5 10 1 31.67 10.00 20.53 o -4 10 1 3.67 3.97 18.91 o -3 10 1 915.25 899.82 44.63 o -2 10 1 831.98 814.51 50.44 o -1 10 1 185.45 202.56 21.92 o 0 10 1 3101.93 3406.03 85.35 o 1 10 1 169.81 199.28 21.30 o 2 10 1 828.20 792.54 33.74 o 3 10 1 941.66 820.93 47.33 o 4 10 1 1.14 -25.25 22.77 o 5 10 1 36.44 23.72 22.89 o 6 10 1 40.61 35.96 23.70 o 7 10 1 362.94 324.39 41.17 o 8 10 1 31.71 19.24 34.20 o -7 11 1 31.65 6.01 29.36 o -6 11 1 40.68 33.10 25.46 o -5 11 1 16.00 -24.29 20.74 o -4 11 1 122.95 107.17 24.40 o -3 11 1 973.77 899.26 39.20 o -2 11 1 416.09 494.37 32.17 o -1 11 1 1374.21 1365.33 46.13 o 0 11 1 45.18 44.83 17.94 o 1 11 1 1438.48 1450.40 48.18 o 2 11 1 432.10 481.26 31.29 o 3 11 1 921.87 920.08 47.15 o 4 11 1 116.85 147.90 29.55 o 5 11 1 21.53 8.19 26.21 o 6 11 1 42.05 -10.07 25.00 o 7 11 1 29.14 -23.48 30.66 o -7 12 1 92.50 117.08 37.31 o -6 12 1 20.13 -0.54 26.10 o -5 12 1 77.41 70.98 25.95 o -4 12 1 83.44 129.18 31.57 o -3 12 1 111.10 98.04 23.34 o -2 12 1 937.89 966.83 41.43 o -1 12 1 122.19 175.27 23.65 o 0 12 1 746.97 775.65 35.16 o 1 12 1 124.61 181.84 24.55 o 2 12 1 897.22 904.23 48.26 o 3 12 1 109.58 136.74 30.04 o 4 12 1 113.43 55.44 26.14 o 5 12 1 93.60 96.99 39.35 o 6 12 1 20.82 -20.67 26.88 o 7 12 1 90.84 137.12 38.58 o -6 13 1 270.63 301.00 36.51 o -5 13 1 16.47 -13.65 22.74 o -4 13 1 326.68 374.09 50.48 o -3 13 1 54.47 -1.39 28.04 o -2 13 1 93.21 135.11 26.27 o -1 13 1 101.32 117.69 24.20 o 0 13 1 41.03 -7.42 20.04 o 1 13 1 115.73 125.36 25.19 o 2 13 1 97.74 86.91 28.10 o 3 13 1 69.23 -8.29 27.10 o 4 13 1 341.06 364.94 43.11 o 5 13 1 12.89 10.11 37.49 o 6 13 1 282.23 309.95 37.42 o -6 14 1 3.45 -15.63 43.76 o -5 14 1 292.39 388.35 47.55 o -4 14 1 60.63 78.26 33.43 o -3 14 1 148.72 164.55 40.73 o -2 14 1 305.36 388.65 34.37 o -1 14 1 138.37 119.12 26.03 o 0 14 1 5.81 18.07 27.74 o 1 14 1 152.61 175.79 45.99 o 2 14 1 279.96 334.36 40.33 o 3 14 1 127.96 123.13 33.85 o 4 14 1 67.10 96.42 33.77 o 5 14 1 293.84 382.55 108.45 o 6 14 1 4.75 -14.97 28.37 o -5 15 1 69.39 74.50 38.65 o -4 15 1 20.50 29.59 35.43 o -3 15 1 288.51 351.79 44.89 o -2 15 1 37.20 16.90 30.41 o -1 15 1 126.11 93.49 26.26 o 0 15 1 14.94 -15.78 27.59 o 1 15 1 113.74 78.33 30.39 o 2 15 1 29.92 11.77 31.14 o 3 15 1 298.82 293.78 51.68 o 4 15 1 19.75 76.27 47.12 o 5 15 1 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