#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/73/2217353.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_2217353_Fobs loop_ _publ_author_name 'Ding, Yu' 'Ku, Zongjun' 'Wang, Liansheng' 'Hu, Yuanqiang' 'Zhou, Yi' _publ_section_title ; Bis{\m-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}dinickel(II) ; _journal_coeditor_code WM2168 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m173 _journal_volume 64 _journal_year 2008 _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 97.501 _cell_angle_gamma 90.000 _cell_length_a 26.6394 _cell_length_b 6.9775 _cell_length_c 14.7094 _exptl_crystal_F_000 1344.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file wm2168Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 70711S_0m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 647.28 _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 2571.86 2826.99 38.21 o 6 0 0 32008.08 29142.52 565.54 o 8 0 0 1351.06 1316.41 27.74 o 10 0 0 12811.30 11940.54 170.97 o 12 0 0 277.42 354.55 19.70 o 14 0 0 1488.13 1737.26 40.04 o 16 0 0 404.56 379.55 20.54 o 18 0 0 2147.49 2201.97 50.42 o 20 0 0 4384.94 4425.04 80.54 o 22 0 0 8396.21 8410.09 157.26 o 24 0 0 6569.21 6382.64 190.80 o 26 0 0 354.75 525.97 56.26 o 28 0 0 528.96 675.48 65.89 o 30 0 0 1477.34 1623.83 99.42 o 32 0 0 666.65 797.24 77.45 o 34 0 0 1133.01 1261.20 100.19 o 1 1 0 455.98 441.51 8.54 o 3 1 0 4504.14 4233.84 45.39 o 5 1 0 192.32 214.11 12.40 o 7 1 0 2642.36 2539.33 34.90 o 9 1 0 2528.64 2368.11 40.01 o 11 1 0 2899.32 2848.16 41.61 o 13 1 0 6113.99 5967.62 68.17 o 15 1 0 595.21 592.82 19.46 o 17 1 0 10.25 6.65 7.65 o 19 1 0 944.68 935.56 28.33 o 21 1 0 73.73 50.25 13.12 o 23 1 0 72.20 117.80 22.91 o 25 1 0 188.18 188.27 29.48 o 27 1 0 57.72 44.94 17.38 o 29 1 0 72.94 17.17 23.29 o 31 1 0 2.22 24.63 23.83 o 33 1 0 14.98 30.99 27.21 o 0 2 0 1936.72 2170.06 41.28 o 2 2 0 10423.96 10623.03 105.58 o 4 2 0 31412.88 30523.66 252.75 o 6 2 0 41964.82 40573.93 333.47 o 8 2 0 19963.81 19984.16 193.52 o 10 2 0 7587.41 7645.01 85.39 o 12 2 0 2317.48 2152.99 33.39 o 14 2 0 70.82 67.27 9.38 o 16 2 0 23.15 36.12 9.28 o 18 2 0 1933.66 1864.12 49.87 o 20 2 0 799.93 794.42 35.57 o 22 2 0 110.77 85.49 17.96 o 24 2 0 2281.60 2296.04 74.04 o 26 2 0 2743.76 2851.44 73.58 o 28 2 0 2382.58 2607.23 72.12 o 30 2 0 1546.00 1679.82 60.27 o 32 2 0 784.05 732.50 45.01 o 1 3 0 35.49 33.45 7.90 o 3 3 0 1498.96 1479.89 26.45 o 5 3 0 18242.46 18743.57 184.48 o 7 3 0 25853.07 26989.61 230.81 o 9 3 0 8735.82 8361.62 83.62 o 11 3 0 13079.16 12316.14 117.43 o 13 3 0 8953.41 8937.06 124.03 o 15 3 0 10502.75 10070.44 199.88 o 17 3 0 10377.80 10638.00 151.24 o 19 3 0 560.62 486.50 29.12 o 21 3 0 675.43 636.03 70.54 o 23 3 0 349.36 353.81 43.16 o 25 3 0 43.36 40.76 18.14 o 27 3 0 168.60 204.10 27.73 o 29 3 0 5.86 6.47 19.22 o 31 3 0 84.26 99.70 26.62 o 0 4 0 2895.58 3215.99 67.84 o 2 4 0 1559.02 1500.61 30.16 o 4 4 0 86.00 67.77 8.99 o 6 4 0 5155.51 5346.17 68.95 o 8 4 0 1831.85 1701.15 33.74 o 10 4 0 111.20 65.78 10.02 o 12 4 0 805.50 709.95 42.36 o 14 4 0 115.25 133.17 17.27 o 16 4 0 145.08 148.88 20.56 o 18 4 0 52.28 43.50 17.27 o 20 4 0 165.44 194.25 23.41 o 22 4 0 511.83 514.14 39.08 o 24 4 0 536.61 519.96 36.97 o 26 4 0 907.73 891.88 47.67 o 28 4 0 704.93 807.26 60.46 o 30 4 0 69.42 48.36 30.17 o 1 5 0 777.27 761.96 25.33 o 3 5 0 619.34 664.02 23.62 o 5 5 0 1135.48 1125.94 48.00 o 7 5 0 1915.41 1849.83 59.29 o 9 5 0 2737.27 2693.85 58.12 o 11 5 0 3131.47 3064.56 103.82 o 13 5 0 1571.35 1688.63 48.27 o 15 5 0 2835.49 2985.33 111.78 o 17 5 0 5898.24 5788.48 104.70 o 19 5 0 7228.79 7053.00 224.33 o 21 5 0 3003.19 3026.58 125.05 o 23 5 0 1856.27 1769.72 78.38 o 25 5 0 510.35 507.53 50.84 o 27 5 0 5.94 16.43 28.14 o 0 6 0 240.25 243.47 26.56 o 2 6 0 1281.89 1326.94 35.84 o 4 6 0 936.38 927.42 35.91 o 6 6 0 278.46 324.06 24.03 o 8 6 0 49.95 76.64 15.92 o 10 6 0 11.73 9.81 12.48 o 12 6 0 163.29 107.76 18.47 o 14 6 0 147.57 135.85 20.46 o 16 6 0 414.90 420.15 30.68 o 18 6 0 33.46 33.36 17.73 o 20 6 0 62.33 57.00 27.21 o 22 6 0 14.24 37.03 26.64 o 24 6 0 162.47 247.46 42.61 o 1 7 0 111.64 108.51 29.86 o 3 7 0 45.06 35.83 20.80 o 5 7 0 613.79 637.20 47.53 o 7 7 0 742.13 726.03 36.24 o 9 7 0 2471.88 2387.30 63.45 o 11 7 0 2802.66 2731.83 69.68 o 13 7 0 2177.18 2384.65 165.89 o 15 7 0 2182.29 2163.84 83.19 o 17 7 0 1892.10 1794.07 78.24 o 19 7 0 1219.82 1182.62 68.69 o 21 7 0 549.08 353.43 88.24 o 0 8 0 393.60 363.36 54.72 o 2 8 0 455.49 339.08 84.58 o 4 8 0 395.03 387.54 42.96 o 6 8 0 713.99 766.24 49.66 o 8 8 0 981.21 991.28 63.58 o 10 8 0 607.60 739.49 96.33 o 12 8 0 372.80 379.03 42.98 o 14 8 0 142.64 126.27 32.80 o 16 8 0 19.93 23.45 29.09 o 1 9 0 7.17 -20.04 36.61 o 3 9 0 0.53 21.19 38.92 o -33 1 1 300.80 286.59 41.26 o -31 1 1 601.56 534.61 46.96 o -29 1 1 1726.50 1914.06 75.21 o -27 1 1 679.99 743.44 55.53 o -25 1 1 5521.62 5421.56 101.70 o -23 1 1 10118.88 10083.30 151.40 o -21 1 1 10751.44 11019.03 157.52 o -19 1 1 16312.46 16225.97 350.55 o -17 1 1 13944.73 14095.10 183.16 o -15 1 1 7121.39 6798.25 101.89 o -13 1 1 2583.31 2301.80 47.14 o -11 1 1 2526.09 2436.12 66.89 o -9 1 1 210.87 178.49 11.92 o -7 1 1 235.13 240.70 15.23 o -5 1 1 1508.60 1602.87 38.67 o -3 1 1 3927.24 4271.78 46.05 o -1 1 1 69204.53 70501.90 565.88 o 1 1 1 83059.08 83757.22 874.59 o 3 1 1 7046.19 7940.89 79.90 o 5 1 1 15191.93 15807.56 136.65 o 7 1 1 5221.37 5865.56 64.56 o 9 1 1 16159.69 16369.82 147.03 o 11 1 1 16443.89 16056.37 147.75 o 13 1 1 1209.18 1106.78 24.78 o 15 1 1 2311.41 2122.63 53.37 o 17 1 1 4175.29 4282.71 59.24 o 19 1 1 713.05 696.96 32.76 o 21 1 1 82.92 51.59 11.57 o 23 1 1 68.57 53.15 14.20 o 25 1 1 557.10 612.18 34.52 o 27 1 1 1100.10 1193.54 92.13 o 29 1 1 1020.04 1161.89 49.00 o 31 1 1 998.40 980.37 47.51 o 33 1 1 1051.30 1217.14 79.38 o -32 2 1 591.22 760.86 45.35 o -30 2 1 191.81 148.58 26.37 o -28 2 1 261.27 302.39 30.44 o -26 2 1 97.91 81.84 19.94 o -24 2 1 76.98 118.37 20.54 o -22 2 1 1.45 -13.83 12.05 o -20 2 1 349.32 358.23 26.11 o -18 2 1 1231.42 1225.52 40.30 o -16 2 1 6122.72 5628.80 92.29 o -14 2 1 3789.76 3635.20 91.35 o -12 2 1 15098.72 14710.20 180.62 o -10 2 1 7688.06 7486.56 101.11 o -8 2 1 22367.06 22163.24 212.79 o -6 2 1 20428.84 20647.47 198.49 o -4 2 1 953.92 949.65 18.72 o -2 2 1 222.59 308.95 10.38 o 0 2 1 70.95 64.15 5.13 o 2 2 1 650.92 578.92 11.05 o 4 2 1 4159.16 4101.41 43.39 o 6 2 1 1030.08 1013.78 17.48 o 8 2 1 2515.81 2521.00 33.05 o 10 2 1 2644.73 2642.82 35.92 o 12 2 1 3305.24 3215.19 43.67 o 14 2 1 2980.27 2960.52 44.02 o 16 2 1 6345.82 6018.23 83.14 o 18 2 1 911.72 909.11 30.90 o 20 2 1 699.48 623.29 33.21 o 22 2 1 2462.92 2524.46 63.96 o 24 2 1 1820.57 1800.12 112.12 o 26 2 1 1420.15 1490.02 112.28 o 28 2 1 919.47 964.93 45.83 o 30 2 1 31.23 8.42 21.69 o 32 2 1 271.29 264.27 32.25 o -31 3 1 320.40 290.49 34.07 o -29 3 1 841.94 809.19 72.93 o -27 3 1 2587.04 2665.50 75.17 o -25 3 1 1996.07 2007.49 63.24 o -23 3 1 3470.91 3495.10 104.99 o -21 3 1 443.78 427.33 29.25 o -19 3 1 30.96 50.04 14.63 o -17 3 1 10363.47 9880.53 143.26 o -15 3 1 2667.15 2785.84 59.38 o -13 3 1 2505.04 2574.64 43.52 o -11 3 1 739.49 655.28 21.14 o -9 3 1 466.05 496.59 17.36 o -7 3 1 853.05 924.76 22.28 o -5 3 1 7177.52 7264.92 82.23 o -3 3 1 88.33 74.45 7.61 o -1 3 1 787.79 771.89 18.67 o 1 3 1 844.86 811.11 25.03 o 3 3 1 361.58 414.77 13.86 o 5 3 1 10979.85 10677.74 95.12 o 7 3 1 48941.33 49759.73 377.60 o 9 3 1 10562.03 10534.08 92.42 o 11 3 1 8111.89 7528.92 71.63 o 13 3 1 3126.55 3157.11 53.56 o 15 3 1 2720.30 2713.06 50.98 o 17 3 1 2145.78 2108.79 52.72 o 19 3 1 1837.67 1802.90 51.75 o 21 3 1 261.48 251.52 24.75 o 23 3 1 7.71 -0.34 15.24 o 25 3 1 197.10 202.23 25.89 o 27 3 1 403.89 398.03 33.94 o 29 3 1 779.75 797.70 58.31 o 31 3 1 533.21 566.17 54.09 o -30 4 1 409.28 385.97 55.98 o -28 4 1 152.19 131.94 26.75 o -26 4 1 168.11 146.96 26.91 o -24 4 1 18.80 10.27 17.04 o -22 4 1 146.21 138.86 22.87 o -20 4 1 444.67 427.65 30.10 o -18 4 1 4822.74 5022.18 94.51 o -16 4 1 3145.81 3135.98 68.21 o -14 4 1 5873.73 5545.39 93.51 o -12 4 1 6013.85 5639.38 76.62 o -10 4 1 6715.47 6545.86 83.52 o -8 4 1 9880.47 9695.18 110.74 o -6 4 1 12634.56 12705.18 136.83 o -4 4 1 10901.39 10797.32 118.70 o -2 4 1 3906.83 3808.84 62.06 o 0 4 1 1649.63 1634.88 43.44 o 2 4 1 497.46 556.88 30.72 o 4 4 1 165.02 161.60 11.53 o 6 4 1 436.92 436.28 24.97 o 8 4 1 75.37 48.54 7.66 o 10 4 1 2792.51 2712.10 46.82 o 12 4 1 3328.71 3219.97 53.52 o 14 4 1 4971.21 4977.76 72.92 o 16 4 1 6487.25 6479.34 105.90 o 18 4 1 5833.93 5905.22 163.17 o 20 4 1 5603.70 5842.86 107.02 o 22 4 1 1972.16 1920.22 59.90 o 24 4 1 2461.86 2568.78 92.57 o 26 4 1 2142.96 2029.89 97.30 o 28 4 1 687.56 731.56 81.50 o 30 4 1 200.84 198.36 40.87 o -27 5 1 16.26 25.13 28.47 o -25 5 1 46.26 27.70 21.73 o -23 5 1 40.92 24.64 20.32 o -21 5 1 74.16 56.69 19.41 o -19 5 1 33.22 22.67 16.42 o -17 5 1 155.72 155.67 21.71 o -15 5 1 438.23 359.11 26.31 o -13 5 1 0.21 24.77 12.37 o -11 5 1 113.75 94.05 19.79 o -9 5 1 15.95 0.95 8.82 o -7 5 1 231.20 207.84 15.61 o -5 5 1 267.95 237.25 15.88 o -3 5 1 61.40 71.99 11.62 o -1 5 1 271.59 250.43 16.37 o 1 5 1 1379.82 1392.42 33.01 o 3 5 1 3711.38 3651.09 57.08 o 5 5 1 412.87 380.09 22.54 o 7 5 1 483.77 464.74 29.80 o 9 5 1 251.99 276.67 21.00 o 11 5 1 331.86 353.18 23.90 o 13 5 1 250.22 240.27 26.21 o 15 5 1 0.63 8.28 12.95 o 17 5 1 325.90 350.67 38.96 o 19 5 1 4.70 -12.81 18.43 o 21 5 1 20.45 16.61 22.88 o 23 5 1 2.59 45.70 27.10 o 25 5 1 649.18 808.80 61.16 o 27 5 1 273.89 313.62 47.26 o -24 6 1 6.83 -13.08 25.88 o -22 6 1 254.83 212.66 38.92 o -20 6 1 686.93 706.67 41.60 o -18 6 1 1502.48 1458.78 52.95 o -16 6 1 1914.58 1911.58 67.82 o -14 6 1 726.20 852.35 38.82 o -12 6 1 1714.34 1699.47 50.69 o -10 6 1 4965.93 4718.17 88.76 o -8 6 1 3702.75 3476.79 72.03 o -6 6 1 3747.05 3792.88 74.94 o -4 6 1 1414.75 1427.01 37.08 o -2 6 1 5265.94 5478.27 79.96 o 0 6 1 13533.68 13883.50 158.22 o 2 6 1 1958.22 2154.31 53.84 o 4 6 1 20.92 6.48 12.56 o 6 6 1 169.05 125.15 18.25 o 8 6 1 748.53 730.78 33.23 o 10 6 1 1383.95 1357.23 44.50 o 12 6 1 1315.83 1430.77 60.22 o 14 6 1 1797.60 1849.18 59.10 o 16 6 1 4461.55 4457.97 122.56 o 18 6 1 3560.49 3483.20 178.24 o 20 6 1 3155.97 3362.75 184.21 o 22 6 1 4137.02 4434.57 245.30 o 24 6 1 2143.95 2124.37 167.63 o -21 7 1 225.51 195.62 85.16 o -19 7 1 357.51 437.80 48.36 o -17 7 1 113.69 131.05 31.21 o -15 7 1 187.26 149.27 24.52 o -13 7 1 54.53 61.48 18.91 o -11 7 1 11.12 -1.47 14.28 o -9 7 1 117.70 93.88 18.51 o -7 7 1 90.57 75.42 18.25 o -5 7 1 70.92 47.26 16.83 o -3 7 1 403.89 431.38 35.42 o -1 7 1 146.98 157.18 26.29 o 1 7 1 115.66 95.92 18.89 o 3 7 1 901.45 974.25 40.61 o 5 7 1 686.07 735.99 36.43 o 7 7 1 476.59 472.11 38.16 o 9 7 1 440.31 391.95 37.68 o 11 7 1 479.61 501.63 42.45 o 13 7 1 584.17 648.02 114.25 o 15 7 1 14.74 39.48 25.18 o 17 7 1 10.91 21.04 24.68 o 19 7 1 86.88 69.32 47.39 o 21 7 1 46.29 82.17 32.66 o -16 8 1 233.58 156.20 36.69 o -14 8 1 466.62 468.90 47.45 o -12 8 1 1162.95 989.23 60.92 o -10 8 1 1708.81 1681.93 65.05 o -8 8 1 2513.86 2608.51 156.84 o -6 8 1 1900.81 2009.90 75.47 o -4 8 1 927.11 903.58 53.40 o -2 8 1 366.96 372.47 38.28 o 0 8 1 274.72 233.50 33.92 o 2 8 1 338.02 329.84 42.77 o 4 8 1 300.12 369.52 55.49 o 6 8 1 343.34 383.86 40.30 o 8 8 1 42.30 32.70 25.19 o 10 8 1 395.31 353.85 63.00 o 12 8 1 834.92 828.58 57.84 o 14 8 1 1160.40 1098.11 97.87 o -3 9 1 68.80 25.82 41.61 o -1 9 1 455.17 407.67 62.81 o 1 9 1 563.22 566.04 71.67 o 3 9 1 786.88 936.73 86.31 o -34 0 2 95.43 141.03 49.32 o -32 0 2 1.07 20.04 34.29 o -30 0 2 106.31 121.38 41.23 o -28 0 2 10.81 0.39 27.74 o -26 0 2 30.31 3.85 23.89 o -24 0 2 6173.73 6086.89 185.40 o -22 0 2 17239.82 17078.47 384.54 o -20 0 2 16053.37 16515.99 367.96 o -18 0 2 22503.29 23367.76 485.08 o -16 0 2 25626.75 27148.48 544.35 o -14 0 2 324.39 539.84 40.84 o -12 0 2 252.04 189.20 24.66 o -10 0 2 19931.86 19931.78 395.87 o -8 0 2 17.41 33.14 13.10 o -6 0 2 6302.89 6622.23 141.57 o -4 0 2 4.45 2.31 6.17 o -2 0 2 212.40 244.69 11.56 o 0 0 2 7312.37 7956.06 163.38 o 2 0 2 17866.16 19172.33 253.87 o 4 0 2 3644.56 4125.31 51.44 o 6 0 2 20097.15 19880.98 217.87 o 8 0 2 10858.48 10962.01 129.99 o 10 0 2 29851.16 28139.58 423.28 o 12 0 2 582.69 424.98 19.32 o 14 0 2 146.71 77.77 14.01 o 16 0 2 15694.05 15673.04 197.12 o 18 0 2 9326.95 8909.36 128.71 o 20 0 2 5491.74 5426.42 115.51 o 22 0 2 4627.77 4618.71 86.55 o 24 0 2 1718.40 1565.39 74.50 o 26 0 2 710.99 702.68 36.01 o 28 0 2 511.10 448.32 40.59 o 30 0 2 285.34 295.93 53.94 o 32 0 2 748.60 783.37 80.15 o -33 1 2 128.38 102.00 41.61 o -31 1 2 115.11 121.71 84.96 o -29 1 2 2.08 14.64 20.71 o -27 1 2 168.70 217.94 31.27 o -25 1 2 56.55 58.68 16.75 o -23 1 2 518.71 499.72 30.38 o -21 1 2 371.52 383.06 27.44 o -19 1 2 108.31 94.17 15.82 o -17 1 2 422.92 426.26 24.05 o -15 1 2 1.06 -5.58 7.71 o -13 1 2 4222.45 4421.13 76.25 o -11 1 2 1446.55 1447.43 33.96 o -9 1 2 1513.29 1479.84 31.95 o -7 1 2 2829.31 2726.05 43.82 o -5 1 2 7.86 -7.90 5.27 o -3 1 2 49264.52 47866.95 388.08 o -1 1 2 766.86 763.05 11.32 o 1 1 2 6963.22 6902.57 81.82 o 3 1 2 46816.51 46050.43 764.40 o 5 1 2 141.31 104.29 7.72 o 7 1 2 1927.38 1890.00 23.14 o 9 1 2 13.98 16.29 4.53 o 11 1 2 23.78 28.25 5.52 o 13 1 2 1371.73 1424.17 24.86 o 15 1 2 1804.72 1834.75 30.56 o 17 1 2 53.48 51.24 8.77 o 19 1 2 387.26 350.81 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