#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2204022.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_2204022_Fobs loop_ _publ_author_name 'Bacsa, John' 'Zhao, Hanhua' 'Dunbar, Kim R.' _publ_section_title ; Bis(pyridin-2-ylmethanolato-\k^2^N,O)bis(trifluoroacetato)nickel(II) ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1040 _journal_page_last m1042 _journal_volume 60 _journal_year 2004 _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 92.231 _cell_angle_gamma 90.000 _cell_length_a 12.5390 _cell_length_b 11.1130 _cell_length_c 13.3150 _exptl_crystal_F_000 1016.00 _reflns_d_resolution_high 0.7777 _[local]_cod_data_source_file fl6106Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' han87 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 291.67 _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 4 0 0 4560.01 4997.02 150.40 o 6 0 0 866.89 840.18 39.76 o 8 0 0 5659.79 5558.01 176.33 o 10 0 0 697.69 646.56 44.95 o 12 0 0 35.06 67.42 30.25 o 14 0 0 3335.42 3033.13 125.34 o 1 1 0 58.37 52.59 3.64 o 3 1 0 10066.87 9976.20 139.81 o 5 1 0 10108.59 11039.22 182.00 o 7 1 0 23.51 40.11 19.03 o 9 1 0 1860.85 1897.94 101.13 o 11 1 0 260.69 298.80 25.97 o 13 1 0 79.09 47.51 23.20 o 15 1 0 174.89 282.65 51.00 o 0 2 0 78247.43 75701.40 2177.39 o 2 2 0 399.88 415.87 11.60 o 4 2 0 2928.38 3216.16 49.06 o 6 2 0 6555.47 6614.73 97.42 o 8 2 0 12235.30 12057.06 202.86 o 10 2 0 1178.59 1242.08 55.75 o 12 2 0 4210.32 3983.09 148.67 o 14 2 0 5384.55 5054.93 185.84 o 1 3 0 4699.54 4429.33 74.85 o 3 3 0 20124.31 20440.17 344.12 o 5 3 0 5737.35 5810.35 97.44 o 7 3 0 27.00 17.50 7.92 o 9 3 0 78.20 93.37 18.15 o 11 3 0 515.04 672.49 56.19 o 13 3 0 547.24 618.04 62.24 o 15 3 0 93.39 71.74 43.22 o 0 4 0 15925.02 14686.81 290.57 o 2 4 0 16146.82 16264.24 262.40 o 4 4 0 2776.16 2740.64 51.99 o 6 4 0 8267.97 7747.73 132.08 o 8 4 0 3335.51 3304.71 102.65 o 10 4 0 1199.95 1271.51 65.69 o 12 4 0 391.58 535.92 57.05 o 14 4 0 1659.09 1595.66 88.17 o 1 5 0 12676.85 13145.59 214.56 o 3 5 0 7455.73 7747.64 131.54 o 5 5 0 3220.01 3304.82 71.78 o 7 5 0 1521.19 1586.68 37.76 o 9 5 0 156.01 164.23 31.98 o 11 5 0 20.99 57.05 29.39 o 13 5 0 201.87 282.65 48.41 o 15 5 0 202.88 260.18 56.19 o 0 6 0 10895.16 11669.16 412.31 o 2 6 0 6315.75 6232.30 123.65 o 4 6 0 8323.84 7970.34 137.35 o 6 6 0 1759.92 1713.15 40.35 o 8 6 0 753.33 746.93 26.78 o 10 6 0 2010.12 2019.21 92.49 o 12 6 0 249.12 241.16 45.81 o 14 6 0 2637.38 2637.24 122.74 o 1 7 0 7301.62 7448.77 168.41 o 3 7 0 2135.20 2222.13 63.00 o 5 7 0 1988.99 2182.91 59.62 o 7 7 0 287.50 411.01 35.55 o 9 7 0 297.16 420.96 49.27 o 11 7 0 23.09 -21.61 29.39 o 13 7 0 15.15 2.59 39.76 o 0 8 0 22.17 27.66 17.29 o 2 8 0 2167.50 1967.53 44.56 o 4 8 0 9810.23 9678.28 183.63 o 6 8 0 1714.80 1748.32 44.24 o 8 8 0 3348.23 3241.63 70.26 o 10 8 0 117.45 113.23 38.90 o 12 8 0 1029.02 905.88 68.29 o 1 9 0 206.06 194.75 21.69 o 3 9 0 108.44 108.20 15.47 o 5 9 0 845.49 732.43 49.58 o 7 9 0 388.81 533.75 29.10 o 9 9 0 1438.34 1364.87 78.66 o 11 9 0 71.70 122.74 44.08 o 0 10 0 2651.59 2628.60 104.59 o 2 10 0 16.29 -1.75 14.97 o 4 10 0 4591.14 4459.36 109.71 o 6 10 0 2389.99 2430.03 59.04 o 8 10 0 3263.17 3179.41 73.82 o 10 10 0 977.54 979.35 70.88 o 1 11 0 608.83 615.41 44.52 o 3 11 0 18.02 23.73 20.47 o 5 11 0 1.11 -2.04 20.47 o 7 11 0 98.86 100.88 21.81 o 9 11 0 61.19 88.17 44.08 o 0 12 0 2516.22 2369.28 102.86 o 2 12 0 1082.48 1063.51 47.06 o 4 12 0 1608.51 1488.72 56.51 o 6 12 0 2013.28 2053.72 69.67 o 8 12 0 803.82 923.38 69.58 o 1 13 0 193.44 208.23 30.25 o 3 13 0 460.13 646.06 56.19 o 5 13 0 99.24 77.38 29.03 o 0 14 0 111.67 135.71 44.08 o 2 14 0 460.03 452.18 41.56 o -15 1 1 722.24 818.57 74.34 o -13 1 1 4725.67 4500.55 114.57 o -11 1 1 51.75 28.57 17.35 o -9 1 1 715.61 685.75 29.32 o -7 1 1 48.34 31.03 13.63 o -5 1 1 25764.56 25840.79 416.08 o -3 1 1 83361.24 80765.80 1107.40 o -1 1 1 8157.65 8057.74 112.41 o 1 1 1 28477.78 28281.26 426.89 o 3 1 1 303.72 247.17 22.22 o 5 1 1 6804.85 6989.57 168.99 o 7 1 1 3005.92 2907.22 125.77 o 9 1 1 4160.74 4163.41 117.84 o 11 1 1 129.08 172.46 23.48 o 13 1 1 5189.32 5075.35 145.22 o 15 1 1 1406.28 1472.05 85.57 o -14 2 1 238.33 234.25 44.08 o -12 2 1 318.03 320.84 31.17 o -10 2 1 85.75 143.70 20.17 o -8 2 1 691.73 681.96 21.34 o -6 2 1 3451.79 3544.29 54.77 o -4 2 1 8445.11 9165.01 129.85 o -2 2 1 8034.44 7193.94 101.72 o 0 2 1 18763.67 17750.96 282.03 o 2 2 1 5279.78 5107.86 146.33 o 4 2 1 939.01 1013.97 19.33 o 6 2 1 11411.63 12306.64 204.14 o 8 2 1 3446.94 3492.21 67.22 o 10 2 1 49.84 64.67 16.98 o 12 2 1 1.39 0.86 30.25 o 14 2 1 88.36 170.28 44.08 o -15 3 1 1396.78 1514.41 89.03 o -13 3 1 1865.79 1811.75 89.90 o -11 3 1 4112.48 4097.19 150.40 o -9 3 1 2574.68 2487.14 66.41 o -7 3 1 4409.24 4384.38 67.87 o -5 3 1 26926.29 25818.16 358.18 o -3 3 1 36.50 85.62 5.98 o -1 3 1 1001.48 1080.39 19.07 o 1 3 1 3432.02 3269.65 73.68 o 3 3 1 6379.44 6037.55 102.09 o 5 3 1 4182.95 4116.18 63.23 o 7 3 1 1813.32 1831.50 34.33 o 9 3 1 9188.25 9578.43 165.34 o 11 3 1 1889.24 1799.65 84.71 o 13 3 1 2641.27 2557.72 112.37 o 15 3 1 2730.92 2851.61 128.79 o -14 4 1 0.17 -36.30 36.30 o -12 4 1 168.27 111.51 34.58 o -10 4 1 574.52 741.64 57.91 o -8 4 1 1997.03 1939.65 42.20 o -6 4 1 6408.64 6632.69 98.50 o -4 4 1 662.63 629.62 18.56 o -2 4 1 935.85 1004.17 29.40 o 0 4 1 445.58 475.54 11.99 o 2 4 1 44.16 68.10 7.95 o 4 4 1 248.22 263.55 14.17 o 6 4 1 26.34 39.01 11.38 o 8 4 1 2278.96 2337.83 57.94 o 10 4 1 3194.66 2908.66 115.83 o 12 4 1 744.16 699.29 55.32 o 14 4 1 291.90 315.50 54.46 o -15 5 1 10.13 9.51 43.22 o -13 5 1 757.80 765.85 60.51 o -11 5 1 1891.54 1732.23 84.71 o -9 5 1 845.02 830.68 53.59 o -7 5 1 1135.70 1031.47 33.35 o -5 5 1 6258.89 6103.43 106.83 o -3 5 1 20999.19 22092.46 355.83 o -1 5 1 10415.05 10810.27 154.28 o 1 5 1 21503.42 21628.14 347.91 o 3 5 1 8608.74 8840.59 149.00 o 5 5 1 635.66 571.79 19.93 o 7 5 1 5029.97 4846.54 91.70 o 9 5 1 1135.24 1119.08 32.62 o 11 5 1 1327.22 1177.29 68.29 o 13 5 1 17.02 5.19 34.58 o 15 5 1 2019.69 1965.62 105.46 o -14 6 1 295.38 385.52 59.64 o -12 6 1 561.93 573.95 61.37 o -10 6 1 0.00 -0.86 25.93 o -8 6 1 313.98 396.30 21.73 o -6 6 1 122.61 206.05 15.71 o -4 6 1 146.88 140.21 22.25 o -2 6 1 3744.29 3669.04 75.93 o 0 6 1 2832.13 2777.26 79.86 o 2 6 1 28.64 45.47 9.31 o 4 6 1 1364.10 1606.33 37.90 o 6 6 1 847.22 915.41 28.09 o 8 6 1 8.19 12.31 13.90 o 10 6 1 357.41 400.21 48.41 o 12 6 1 11.34 16.42 35.44 o 14 6 1 348.91 433.92 62.24 o -13 7 1 787.78 1121.97 89.90 o -11 7 1 2314.99 2237.03 105.46 o -9 7 1 2443.46 2346.81 101.13 o -7 7 1 271.44 314.30 20.72 o -5 7 1 4066.63 3968.91 76.79 o -3 7 1 3907.18 3827.25 72.86 o -1 7 1 6911.09 6961.31 104.35 o 1 7 1 4922.94 4601.26 84.50 o 3 7 1 2103.50 1749.67 50.36 o 5 7 1 3976.10 3853.95 76.01 o 7 7 1 14.72 32.36 13.06 o 9 7 1 6383.92 6163.63 144.17 o 11 7 1 4047.05 4197.46 161.64 o 13 7 1 954.30 888.59 68.29 o -12 8 1 667.78 764.12 73.47 o -10 8 1 23.18 18.15 33.71 o -8 8 1 694.23 703.59 52.98 o -6 8 1 78.64 81.08 14.98 o -4 8 1 102.54 103.09 15.27 o -2 8 1 383.88 449.29 21.58 o 0 8 1 355.57 414.34 27.23 o 2 8 1 406.17 401.59 21.11 o 4 8 1 627.92 626.23 25.15 o 6 8 1 409.79 601.79 35.49 o 8 8 1 47.37 70.23 17.07 o 10 8 1 427.42 466.77 56.19 o 12 8 1 8.52 -9.51 35.44 o -11 9 1 1551.89 1676.91 91.62 o -9 9 1 5649.25 5541.58 199.67 o -7 9 1 1126.08 1062.84 35.31 o -5 9 1 2882.73 2918.82 64.01 o -3 9 1 1378.22 1342.24 37.09 o -1 9 1 1492.17 1457.60 47.98 o 1 9 1 1887.81 1921.53 56.84 o 3 9 1 2305.59 2258.86 72.07 o 5 9 1 8036.82 7851.52 143.05 o 7 9 1 362.24 423.62 34.21 o 9 9 1 2738.89 2608.93 63.63 o 11 9 1 1284.65 1309.55 79.52 o -10 10 1 652.54 960.33 81.25 o -8 10 1 355.96 362.35 28.71 o -6 10 1 103.51 93.65 19.24 o -4 10 1 4.07 9.08 17.11 o -2 10 1 502.96 599.79 50.13 o 0 10 1 212.35 224.90 46.68 o 2 10 1 956.10 866.38 59.64 o 4 10 1 51.51 55.84 20.14 o 6 10 1 337.01 326.28 25.24 o 8 10 1 60.05 45.80 19.64 o 10 10 1 207.71 188.44 48.41 o -9 11 1 2890.40 2874.09 129.66 o -7 11 1 447.09 488.22 49.70 o -5 11 1 266.19 294.22 30.21 o -3 11 1 2811.63 2650.91 76.71 o -1 11 1 337.57 394.75 46.24 o 1 11 1 2431.59 2311.19 69.98 o 3 11 1 2784.32 2563.89 75.47 o 5 11 1 4944.30 4570.90 116.69 o 7 11 1 1463.55 1406.42 89.86 o 9 11 1 272.15 436.55 44.23 o -8 12 1 1.29 50.13 44.95 o -6 12 1 41.14 61.80 25.06 o -4 12 1 1.35 31.98 22.61 o -2 12 1 261.96 279.67 30.25 o 0 12 1 84.59 81.68 32.85 o 2 12 1 121.24 95.51 23.84 o 4 12 1 468.86 577.98 40.94 o 6 12 1 8.89 -3.27 24.70 o 8 12 1 23.22 100.79 30.40 o -5 13 1 1824.23 1977.41 69.98 o -3 13 1 304.46 335.87 36.05 o -1 13 1 1063.14 1032.20 47.95 o 1 13 1 1367.31 1480.98 89.90 o 3 13 1 1341.99 1309.51 55.31 o 5 13 1 498.35 563.07 44.51 o -2 14 1 3.11 16.42 26.28 o 0 14 1 83.93 125.16 30.21 o 2 14 1 387.05 460.01 41.51 o -14 0 2 14.48 6.05 35.44 o -12 0 2 3952.60 3810.22 141.76 o -10 0 2 685.70 697.56 45.81 o -8 0 2 453.00 430.46 36.30 o -6 0 2 15773.64 16731.93 482.33 o -4 0 2 84479.05 85536.24 2390.03 o -2 0 2 41911.72 41935.71 1174.70 o 0 0 2 16173.97 16253.06 458.12 o 2 0 2 100.87 108.91 12.10 o 4 0 2 15736.98 16520.16 471.96 o 6 0 2 30.60 44.08 15.56 o 8 0 2 4994.15 5156.93 166.83 o 10 0 2 11366.61 12280.34 370.82 o 12 0 2 50.40 50.13 28.52 o 14 0 2 760.45 854.88 70.88 o -15 1 2 34.35 75.20 40.63 o -13 1 2 114.29 128.57 25.67 o -11 1 2 0.34 23.64 34.14 o -9 1 2 2777.70 2931.74 75.47 o -7 1 2 835.36 929.81 38.03 o -5 1 2 17576.33 19470.40 393.62 o -3 1 2 18566.74 19036.64 532.46 o -1 1 2 227.97 246.12 9.42 o 1 1 2 26.49 17.57 4.14 o 3 1 2 5574.43 5429.76 114.28 o 5 1 2 705.62 803.60 26.54 o 7 1 2 4324.77 4493.32 102.98 o 9 1 2 475.97 543.92 49.70 o 11 1 2 54.66 36.39 18.92 o 13 1 2 0.59 30.25 31.98 o 15 1 2 0.45 32.85 40.63 o -14 2 2 1221.86 1250.77 76.07 o -12 2 2 3953.67 3859.93 100.76 o -10 2 2 2760.38 2967.11 78.17 o -8 2 2 7553.72 7509.20 281.79 o -6 2 2 193.46 283.34 16.34 o -4 2 2 23650.78 23631.37 327.45 o -2 2 2 1420.61 1283.68 21.54 o 0 2 2 3637.36 3360.84 77.85 o 2 2 2 596.98 587.20 12.82 o 4 2 2 764.55 691.25 27.95 o 6 2 2 6395.29 6217.62 108.38 o 8 2 2 4717.13 5072.47 93.04 o 10 2 2 17201.45 17483.41 536.78 o 12 2 2 1517.17 1454.76 76.93 o 14 2 2 920.74 898.96 64.83 o -15 3 2 572.32 666.44 70.88 o -13 3 2 1.54 -10.37 31.12 o -11 3 2 2.86 62.24 27.66 o -9 3 2 54.24 22.53 39.76 o -7 3 2 404.61 454.17 16.99 o -5 3 2 399.17 413.00 12.43 o -3 3 2 6353.36 6421.55 92.96 o -1 3 2 1315.25 1146.86 20.63 o 1 3 2 3481.54 3166.79 48.26 o 3 3 2 753.01 820.94 20.74 o 5 3 2 24.92 61.11 15.22 o 7 3 2 250.19 289.13 16.28 o 9 3 2 688.09 762.50 25.96 o 11 3 2 15.66 14.69 25.07 o 13 3 2 257.25 210.91 44.95 o 15 3 2 713.03 723.49 74.34 o -14 4 2 1174.72 1151.36 74.34 o -12 4 2 558.80 638.78 58.78 o -10 4 2 5173.31 5246.83 182.39 o -8 4 2 3505.22 3522.21 85.25 o -6 4 2 4280.23 4145.03 64.46 o -4 4 2 13935.15 13493.77 215.22 o -2 4 2 19968.68 19993.29 278.87 o 0 4 2 1813.55 1652.86 28.38 o 2 4 2 4985.10 4826.32 84.49 o 4 4 2 9729.53 9673.29 161.77 o 6 4 2 2916.42 2900.12 57.77 o 8 4 2 33.24 35.43 12.04 o 10 4 2 2757.29 2906.07 115.83 o 12 4 2 3635.30 3489.53 139.17 o 14 4 2 994.92 854.88 64.83 o -15 5 2 12.40 28.52 43.22 o -13 5 2 87.16 116.69 40.63 o -11 5 2 1481.69 1189.40 67.42 o -9 5 2 1.10 41.49 26.80 o -7 5 2 56.53 98.85 13.37 o -5 5 2 1884.18 1956.28 82.47 o -3 5 2 52.07 48.26 6.55 o -1 5 2 1012.82 962.56 20.00 o 1 5 2 11.44 16.57 7.45 o 3 5 2 280.78 373.34 16.04 o 5 5 2 354.94 453.90 29.56 o 7 5 2 109.60 142.05 14.86 o 9 5 2 196.09 260.67 20.22 o 11 5 2 1815.04 1701.98 85.57 o 13 5 2 16.07 51.86 36.30 o -14 6 2 755.78 731.27 74.34 o -12 6 2 31.20 28.52 32.85 o -10 6 2 1249.94 1169.52 66.56 o -8 6 2 649.44 642.24 45.81 o -6 6 2 2781.54 2817.48 57.10 o -4 6 2 10381.42 10934.58 183.57 o -2 6 2 12959.38 12953.73 185.16 o 0 6 2 307.04 272.56 12.16 o 2 6 2 4091.05 3778.23 71.03 o 4 6 2 18910.95 19241.80 366.45 o 6 6 2 3954.38 3922.96 76.59 o 8 6 2 372.53 463.52 27.86 o 10 6 2 2197.63 2126.39 96.81 o 12 6 2 4112.60 3894.93 153.86 o 14 6 2 630.49 795.24 78.66 o -13 7 2 1076.02 994.91 72.61 o -11 7 2 225.86 335.38 51.86 o -9 7 2 256.22 367.36 47.54 o -7 7 2 272.82 264.70 24.70 o -5 7 2 112.56 145.93 15.65 o -3 7 2 558.86 583.24 21.45 o -1 7 2 95.62 57.94 8.85 o 1 7 2 54.92 48.33 13.84 o 3 7 2 699.97 752.41 35.56 o 5 7 2 1302.77 1280.09 55.40 o 7 7 2 524.12 571.24 29.92 o 9 7 2 176.68 206.71 21.43 o 11 7 2 347.23 427.01 52.73 o 13 7 2 97.03 87.30 43.22 o -12 8 2 602.59 719.17 74.34 o -10 8 2 3284.44 2970.90 124.47 o -8 8 2 7982.64 7834.80 256.72 o -6 8 2 24.02 30.23 13.65 o -4 8 2 15799.84 15588.64 260.42 o -2 8 2 210.66 259.44 27.07 o 0 8 2 1357.46 1202.94 31.93 o 2 8 2 2980.52 2914.41 61.05 o 4 8 2 1538.00 1442.98 38.58 o 6 8 2 2880.54 2979.23 65.03 o 8 8 2 13.24 7.74 15.21 o 10 8 2 4637.84 4290.81 165.10 o 12 8 2 2078.36 2224.93 109.78 o -11 9 2 108.08 99.40 44.08 o -9 9 2 651.96 832.40 71.74 o -7 9 2 153.74 172.45 29.03 o -5 9 2 2441.91 2228.65 52.89 o -3 9 2 376.58 534.07 77.36 o -1 9 2 144.85 165.76 21.08 o 1 9 2 4329.51 3894.18 95.96 o 3 9 2 99.80 83.94 16.24 o 5 9 2 1255.68 1179.29 36.57 o 7 9 2 2536.44 2408.43 58.49 o 9 9 2 87.56 133.36 58.73 o 11 9 2 61.22 93.35 41.49 o -10 10 2 1524.10 1701.11 95.95 o -8 10 2 1278.53 1307.82 78.66 o -6 10 2 53.90 61.50 18.16 o -4 10 2 2222.85 2133.13 64.17 o -2 10 2 421.43 511.32 103.29 o 0 10 2 2367.41 2475.73 120.15 o 2 10 2 4165.76 3970.43 149.54 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