#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/58/2015873.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_2015873_Fobs loop_ _publ_author_name 'Sun, Wei' 'Li, Yan-Tuan' 'Wu, Zhi-Yong' 'Xiao, Ning-Yu' _publ_section_title ; \m-{N,N'-Bis[2-(dimethylamino)ethyl]oxamidato(2--)}-1\k^2^O,O':2\k^4^N,N',N'',N'''-bis(4,4'-dimethyl-2,2'-bipyridine-1\k^2^N,N')dinickel(II) bis(perchlorate) ; _journal_coeditor_code SK3088 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m111 _journal_page_last m113 _journal_volume 63 _journal_year 2007 _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 104.744 _cell_angle_gamma 90.000 _cell_length_a 19.0682 _cell_length_b 13.4310 _cell_length_c 15.9197 _exptl_crystal_F_000 1896.00 _reflns_d_resolution_high 0.8403 _[local]_cod_data_source_file sk3088Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 050714c in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 615.68 _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 121086.39 119279.69 2754.03 o 4 0 0 972.25 852.04 38.53 o 6 0 0 46764.54 46188.83 368.38 o 8 0 0 917.67 880.01 48.99 o 10 0 0 10941.38 10315.49 169.38 o 12 0 0 2918.42 2469.95 94.15 o 14 0 0 971.44 1085.29 165.93 o 16 0 0 4604.69 4649.47 190.75 o 18 0 0 3562.41 3260.84 175.08 o 20 0 0 2636.99 3094.40 257.05 o 1 1 0 22369.33 22951.75 223.50 o 3 1 0 16751.00 17167.45 119.37 o 5 1 0 1307.16 1468.14 32.66 o 7 1 0 9.37 13.75 14.90 o 9 1 0 670.19 877.39 39.03 o 11 1 0 670.68 638.76 41.97 o 13 1 0 468.32 530.90 43.21 o 15 1 0 389.70 259.40 48.65 o 17 1 0 9.05 -20.00 44.85 o 19 1 0 336.89 300.90 77.99 o 21 1 0 368.22 166.23 97.35 o 0 2 0 127.92 109.03 19.29 o 2 2 0 6774.49 7206.03 92.98 o 4 2 0 9950.93 9358.83 90.29 o 6 2 0 498.78 533.14 31.89 o 8 2 0 3160.58 3824.90 74.23 o 10 2 0 30.82 25.49 21.90 o 12 2 0 6609.07 6897.28 121.41 o 14 2 0 3871.08 3684.08 99.10 o 16 2 0 263.49 285.60 49.74 o 18 2 0 80.16 32.40 60.97 o 20 2 0 12.41 -50.47 58.12 o 1 3 0 25450.58 26026.61 196.58 o 3 3 0 83955.95 83558.90 1184.11 o 5 3 0 44300.62 43786.03 459.33 o 7 3 0 14483.09 14431.34 144.32 o 9 3 0 5104.87 4831.04 89.10 o 11 3 0 22636.88 23364.22 229.68 o 13 3 0 8204.33 8104.39 138.92 o 15 3 0 4502.71 4663.68 115.87 o 17 3 0 2493.99 2353.81 115.07 o 19 3 0 232.73 172.33 67.66 o 21 3 0 592.35 479.86 94.92 o 0 4 0 18192.41 18300.14 235.96 o 2 4 0 17308.58 18764.43 172.67 o 4 4 0 25325.18 27235.52 374.90 o 6 4 0 2997.06 2319.23 90.63 o 8 4 0 2.31 10.62 21.35 o 10 4 0 54.15 -13.73 23.61 o 12 4 0 1594.93 1459.73 65.93 o 14 4 0 10.10 -17.06 41.16 o 16 4 0 140.18 137.21 67.25 o 18 4 0 156.82 129.25 59.85 o 20 4 0 155.16 208.81 78.31 o 1 5 0 2007.27 1698.74 51.69 o 3 5 0 779.91 1008.18 40.93 o 5 5 0 16.46 32.30 20.27 o 7 5 0 2363.67 2632.57 80.85 o 9 5 0 611.01 593.12 84.78 o 11 5 0 490.31 464.47 66.94 o 13 5 0 11.54 -44.97 44.97 o 15 5 0 52.31 -43.65 48.42 o 17 5 0 83.12 36.35 79.62 o 19 5 0 31.03 3.22 76.80 o 0 6 0 8667.29 7592.73 165.71 o 2 6 0 1174.93 1420.35 52.68 o 4 6 0 2683.65 3022.36 72.69 o 6 6 0 31870.90 33042.41 285.13 o 8 6 0 1035.74 996.62 52.04 o 10 6 0 3126.68 2975.12 115.08 o 12 6 0 2908.36 2945.06 121.11 o 14 6 0 363.70 375.35 73.46 o 16 6 0 20.60 -25.81 54.26 o 18 6 0 14.23 -29.62 77.70 o 20 6 0 60.35 78.44 146.93 o 1 7 0 7351.90 6736.84 118.46 o 3 7 0 13057.15 12092.45 160.35 o 5 7 0 107.75 110.54 43.48 o 7 7 0 3063.28 2595.10 71.18 o 9 7 0 1677.85 1730.50 74.74 o 11 7 0 4564.03 4553.40 146.07 o 13 7 0 2680.47 2789.56 124.07 o 15 7 0 292.63 256.63 71.15 o 17 7 0 2278.57 2846.65 200.75 o 19 7 0 952.17 1076.80 156.67 o 0 8 0 5145.30 4997.44 174.16 o 2 8 0 2723.91 2810.72 82.95 o 4 8 0 3227.97 2947.43 83.98 o 6 8 0 628.43 472.54 65.87 o 8 8 0 1619.18 1590.29 98.86 o 10 8 0 1091.92 1249.07 99.67 o 12 8 0 1463.72 1602.40 117.59 o 14 8 0 106.49 76.02 131.09 o 16 8 0 194.83 318.10 181.17 o 18 8 0 236.82 252.62 117.14 o 1 9 0 63.93 8.42 30.38 o 3 9 0 6004.24 5967.78 124.89 o 5 9 0 1702.19 1745.98 97.76 o 7 9 0 1.75 -8.99 49.08 o 9 9 0 1702.38 2195.08 175.18 o 11 9 0 618.46 759.78 88.15 o 13 9 0 62.08 12.99 120.60 o 15 9 0 0.26 -68.85 73.61 o 17 9 0 168.93 50.44 118.39 o 0 10 0 22704.62 21780.76 377.94 o 2 10 0 16292.85 16675.29 227.57 o 4 10 0 7909.57 8038.12 195.69 o 6 10 0 6256.39 6611.79 182.31 o 8 10 0 2083.63 2093.40 144.76 o 10 10 0 1466.30 1641.80 164.43 o 12 10 0 3111.23 3263.72 287.24 o 14 10 0 868.95 1072.37 199.05 o 16 10 0 847.01 1287.81 172.75 o 1 11 0 410.36 447.62 60.18 o 3 11 0 2029.82 1942.05 114.87 o 5 11 0 698.03 699.25 90.40 o 7 11 0 210.88 163.22 82.54 o 9 11 0 583.44 542.28 112.08 o 11 11 0 959.57 1342.08 176.02 o 13 11 0 303.54 173.92 91.30 o 15 11 0 12.93 -74.51 74.51 o 0 12 0 1724.68 1686.96 230.17 o 2 12 0 85.18 68.90 60.71 o 4 12 0 240.48 153.07 94.41 o 6 12 0 11.01 -65.97 65.97 o 8 12 0 1007.46 1148.08 147.37 o 10 12 0 189.40 52.06 81.02 o 12 12 0 201.45 112.40 91.22 o 14 12 0 351.42 194.02 181.54 o 1 13 0 524.47 315.64 103.48 o 3 13 0 390.04 609.64 94.09 o 5 13 0 1296.71 1172.14 123.52 o 7 13 0 1599.05 1997.86 228.86 o 9 13 0 1460.24 1782.21 195.91 o 11 13 0 2198.41 2692.70 228.11 o 0 14 0 653.83 229.05 144.35 o 2 14 0 286.02 131.48 101.08 o 4 14 0 165.43 207.26 78.04 o 6 14 0 4.99 -16.08 73.36 o 8 14 0 17.42 -29.34 79.12 o 10 14 0 0.46 -5.25 85.49 o 1 15 0 352.11 207.19 120.78 o 3 15 0 1.07 19.55 91.84 o 5 15 0 46.89 18.78 131.83 o 7 15 0 1.42 -79.94 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-2 2 1 164657.39 160655.88 3541.17 o 0 2 1 9052.73 8965.16 101.72 o 2 2 1 36250.51 37677.11 298.63 o 4 2 1 22717.84 23089.00 210.30 o 6 2 1 114.87 148.78 22.40 o 8 2 1 19798.79 17900.56 172.12 o 10 2 1 1809.04 1588.68 56.42 o 12 2 1 268.90 260.73 57.74 o 14 2 1 9188.59 9175.52 154.65 o 16 2 1 3726.01 3682.84 144.28 o 18 2 1 238.32 98.75 65.91 o 20 2 1 1018.45 955.15 112.26 o -21 3 1 79.47 -36.64 70.96 o -19 3 1 611.94 655.73 145.63 o -17 3 1 294.36 328.61 62.30 o -15 3 1 66.78 22.12 38.21 o -13 3 1 2180.82 1983.65 73.32 o -11 3 1 6338.12 6775.37 115.89 o -9 3 1 37.26 1.09 20.60 o -7 3 1 646.18 828.25 50.07 o -5 3 1 864.80 954.72 30.51 o -3 3 1 8682.19 8704.75 102.95 o -1 3 1 2466.93 2507.98 50.84 o 1 3 1 39684.63 42541.39 286.00 o 3 3 1 46291.90 50146.42 341.74 o 5 3 1 447.37 412.82 23.94 o 7 3 1 2391.91 2144.21 57.46 o 9 3 1 566.13 454.74 39.77 o 11 3 1 201.43 162.03 34.63 o 13 3 1 259.17 259.41 46.47 o 15 3 1 90.96 93.50 45.70 o 17 3 1 50.58 -5.51 59.12 o 19 3 1 50.89 -31.61 62.54 o 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6875.20 103.37 o 1 5 1 8809.79 9361.29 149.05 o 3 5 1 37607.79 38449.02 351.02 o 5 5 1 54034.68 57353.34 412.71 o 7 5 1 37039.07 39173.94 520.37 o 9 5 1 26458.21 25737.18 246.35 o 11 5 1 7819.27 8144.75 160.46 o 13 5 1 6208.07 5959.18 147.51 o 15 5 1 6117.43 6286.95 160.88 o 17 5 1 17.29 -6.82 47.86 o 19 5 1 193.42 185.71 75.16 o -20 6 1 2.98 -80.97 80.97 o -18 6 1 39.08 -57.38 77.20 o -16 6 1 334.51 246.82 155.22 o -14 6 1 7.66 -47.14 47.14 o -12 6 1 4758.58 4411.64 139.69 o -10 6 1 720.39 862.22 54.16 o -8 6 1 91.13 60.44 20.76 o -6 6 1 1334.44 1170.09 59.69 o -4 6 1 3.65 -0.33 21.90 o -2 6 1 4909.01 4045.50 86.44 o 0 6 1 16.87 -1.55 19.73 o 2 6 1 6734.40 6510.12 197.01 o 4 6 1 2.95 6.51 20.08 o 6 6 1 253.40 153.62 21.58 o 8 6 1 5246.76 5232.73 95.49 o 10 6 1 24.54 -2.94 39.56 o 12 6 1 367.26 326.16 104.66 o 14 6 1 1391.20 1429.95 114.72 o 16 6 1 356.29 319.43 78.38 o 18 6 1 58.50 87.06 72.02 o 20 6 1 3.03 -49.71 122.25 o -19 7 1 27.27 -30.11 80.28 o -17 7 1 165.30 249.28 104.07 o 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3018.61 162.55 o 12 8 1 720.52 734.81 92.67 o 14 8 1 5165.05 5131.05 177.13 o 16 8 1 1985.91 2438.92 215.32 o 18 8 1 195.95 211.19 113.99 o -17 9 1 0.61 18.12 93.51 o -15 9 1 13.02 -81.02 81.02 o -13 9 1 498.61 374.46 102.66 o -11 9 1 16.01 8.33 102.55 o -9 9 1 2136.07 2042.90 121.11 o -7 9 1 290.82 213.27 60.68 o -5 9 1 9.66 20.09 34.64 o -3 9 1 260.30 375.93 49.06 o -1 9 1 3.33 -28.24 28.24 o 1 9 1 295.51 318.35 45.25 o 3 9 1 276.49 284.49 42.44 o 5 9 1 2115.21 1858.16 103.21 o 7 9 1 10.07 -45.67 45.67 o 9 9 1 285.85 288.30 95.30 o 11 9 1 275.29 138.34 57.41 o 13 9 1 316.79 299.00 98.71 o 15 9 1 5.30 14.81 85.55 o 17 9 1 258.19 135.75 103.69 o -16 10 1 1.01 -47.37 84.98 o -14 10 1 248.25 285.66 107.39 o -12 10 1 16.21 44.76 76.67 o -10 10 1 131.84 117.65 83.69 o -8 10 1 392.74 427.57 95.56 o -6 10 1 256.72 282.46 68.58 o -4 10 1 584.39 579.29 78.33 o -2 10 1 226.29 243.87 49.65 o 0 10 1 943.90 1007.93 76.75 o 2 10 1 286.93 309.51 69.91 o 4 10 1 1645.38 1721.24 110.84 o 6 10 1 754.52 748.74 108.99 o 8 10 1 7.70 31.06 68.54 o 10 10 1 575.76 734.67 122.80 o 12 10 1 123.34 92.39 86.09 o 14 10 1 92.91 41.66 85.64 o 16 10 1 0.04 -80.51 80.51 o -15 11 1 1.33 -68.56 73.87 o -13 11 1 488.20 328.40 105.01 o -11 11 1 155.99 57.31 88.40 o -9 11 1 13.85 50.31 71.20 o -7 11 1 433.17 321.12 73.69 o -5 11 1 218.39 201.78 69.09 o -3 11 1 6922.59 6659.74 184.49 o -1 11 1 4143.75 3918.48 127.18 o 1 11 1 764.65 807.71 95.35 o 3 11 1 2125.17 2138.85 122.14 o 5 11 1 335.73 136.83 59.42 o 7 11 1 125.53 83.64 71.57 o 9 11 1 2175.61 2238.19 171.04 o 11 11 1 82.84 15.12 88.72 o 13 11 1 12.08 -76.18 76.18 o 15 11 1 529.73 596.88 131.18 o -14 12 1 873.87 1184.35 281.90 o -12 12 1 796.85 1116.18 160.29 o -10 12 1 1903.21 2674.19 216.76 o -8 12 1 1760.74 2128.35 185.24 o -6 12 1 273.53 186.52 81.03 o -4 12 1 275.69 277.50 75.78 o -2 12 1 3539.41 3235.02 166.83 o 0 12 1 2171.48 2252.58 119.17 o 2 12 1 1176.58 1248.20 111.97 o 4 12 1 2170.39 2455.35 126.25 o 6 12 1 601.01 754.91 209.00 o 8 12 1 534.66 442.57 224.08 o 10 12 1 1366.53 1794.69 181.08 o 12 12 1 897.95 1176.11 165.11 o 14 12 1 244.84 301.75 114.55 o -13 13 1 168.71 198.70 107.02 o -11 13 1 109.23 138.10 98.06 o -9 13 1 548.99 778.83 134.21 o -7 13 1 847.82 943.73 296.06 o -5 13 1 510.41 402.21 84.14 o -3 13 1 670.70 442.77 114.43 o -1 13 1 294.75 116.90 84.28 o 1 13 1 336.22 290.36 75.09 o 3 13 1 1599.80 1672.24 134.63 o 5 13 1 267.65 140.29 91.82 o 7 13 1 72.48 -8.82 73.19 o 9 13 1 236.64 279.65 134.22 o 11 13 1 236.37 235.23 112.59 o -10 14 1 75.79 43.53 87.03 o -8 14 1 3.25 -57.03 75.11 o -6 14 1 119.65 108.78 90.88 o -4 14 1 40.86 -80.31 80.31 o -2 14 1 25.81 -67.56 90.95 o 0 14 1 613.93 525.55 123.02 o 2 14 1 10.80 13.52 84.39 o 4 14 1 258.61 236.24 93.79 o 6 14 1 56.68 -65.58 73.16 o 8 14 1 196.71 -2.45 79.36 o 10 14 1 5.05 -75.18 83.72 o -7 15 1 778.32 411.33 180.42 o -5 15 1 700.54 437.10 179.32 o -3 15 1 1324.88 1267.02 235.49 o -1 15 1 1679.88 1331.33 321.12 o 1 15 1 456.10 360.19 115.66 o 3 15 1 518.12 376.35 180.05 o 5 15 1 1293.95 1710.09 346.89 o 7 15 1 913.88 1211.04 362.54 o -22 0 2 1902.79 1864.06 243.06 o -20 0 2 855.35 735.76 194.08 o -18 0 2 1121.72 865.90 171.42 o -16 0 2 6761.07 6383.09 169.41 o -14 0 2 1599.43 1868.67 90.23 o -12 0 2 4196.59 4421.08 120.18 o -10 0 2 52546.67 52144.83 463.31 o -8 0 2 19034.40 19920.08 226.17 o -6 0 2 15808.99 18197.60 192.47 o -4 0 2 379058.00 366187.63 3018.62 o -2 0 2 32330.22 32068.63 239.58 o 0 0 2 58666.66 64868.71 767.35 o 2 0 2 89628.91 94966.55 630.07 o 4 0 2 22253.94 23468.34 251.43 o 6 0 2 22102.28 21291.39 289.60 o 8 0 2 416.46 308.18 48.51 o 10 0 2 1229.52 1557.69 90.35 o 12 0 2 16336.43 16340.26 237.38 o 14 0 2 10344.92 10695.08 272.69 o 16 0 2 4790.99 5048.15 202.44 o 18 0 2 2822.23 2518.08 229.43 o 20 0 2 39.93 52.29 124.47 o -21 1 2 85.60 167.06 71.98 o -19 1 2 1.03 -40.31 49.20 o -17 1 2 8.97 -33.87 34.59 o -15 1 2 1.17 -27.61 27.61 o -13 1 2 1444.97 1529.52 56.10 o -11 1 2 352.21 358.31 34.55 o -9 1 2 1.82 -0.79 16.16 o 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