#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/27/2212725.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_2212725_Fobs loop_ _publ_author_name 'Qiu, Xiao-Yang' 'Yang, Sen-Lin' 'Liu, Wei-Sheng' 'Zhu, Hai-Liang' _publ_section_title ; Bis{(Z)-N'-(2,4-dichlorobenzylidene)-2-hydroxybenzohydrazide-\k^2^N',O}bis(pyridine-\kN)cobalt(II). Corrigendum ; _journal_coeditor_code WN2098 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first e9 _journal_page_last e10 _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 97.934 _cell_angle_gamma 90.000 _cell_length_a 13.1832 _cell_length_b 12.2799 _cell_length_c 23.2108 _exptl_crystal_F_000 1700.00 _reflns_d_resolution_high 0.7969 _[local]_cod_data_source_file wn2098Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 365.66 _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 43126.77 44352.27 465.10 o 4 0 0 500.70 448.84 28.41 o 6 0 0 1003.29 874.14 34.93 o 8 0 0 3596.65 3567.91 90.63 o 10 0 0 7821.54 7560.58 141.95 o 12 0 0 2135.68 2050.89 120.06 o 14 0 0 742.42 781.31 80.45 o 16 0 0 175.38 165.41 45.90 o 1 1 0 120.08 84.34 4.75 o 2 1 0 38628.67 38389.37 289.84 o 3 1 0 27081.93 27183.92 224.41 o 4 1 0 5280.52 6016.71 67.13 o 5 1 0 8815.91 8918.04 109.90 o 6 1 0 4918.02 4867.32 69.94 o 7 1 0 2007.86 1949.18 45.84 o 8 1 0 452.48 533.47 26.42 o 9 1 0 243.06 226.22 21.22 o 10 1 0 105.62 83.12 25.80 o 11 1 0 2626.33 2601.58 83.63 o 12 1 0 9.57 28.59 19.26 o 13 1 0 86.26 31.28 14.03 o 14 1 0 82.89 91.01 21.19 o 15 1 0 172.70 155.87 26.09 o 16 1 0 236.35 379.07 47.92 o 0 2 0 62.86 112.51 10.93 o 1 2 0 119.56 140.75 6.81 o 2 2 0 2878.85 2595.24 39.22 o 3 2 0 278.78 264.36 28.41 o 4 2 0 9870.81 10181.64 94.86 o 5 2 0 12.34 15.18 7.84 o 6 2 0 1771.11 1718.00 49.17 o 7 2 0 735.15 777.51 35.83 o 8 2 0 149.68 199.57 22.73 o 9 2 0 801.59 761.51 40.60 o 10 2 0 696.38 704.81 42.82 o 11 2 0 1008.36 1029.86 52.15 o 12 2 0 523.62 495.29 41.53 o 13 2 0 9.18 9.31 15.48 o 14 2 0 83.49 63.98 24.39 o 15 2 0 241.42 278.57 34.24 o 16 2 0 138.12 108.00 22.78 o 1 3 0 17212.33 17054.14 187.55 o 2 3 0 59335.32 59732.70 322.23 o 3 3 0 18.67 13.57 6.02 o 4 3 0 1790.95 1962.72 47.67 o 5 3 0 185.34 139.88 16.14 o 6 3 0 15878.64 16845.38 188.57 o 7 3 0 1826.24 1702.36 53.70 o 8 3 0 2374.10 2383.00 68.14 o 9 3 0 221.50 198.40 25.30 o 10 3 0 612.34 613.35 71.57 o 11 3 0 535.12 529.13 41.87 o 12 3 0 76.38 109.58 39.41 o 13 3 0 81.58 55.05 17.45 o 14 3 0 260.12 374.92 69.32 o 15 3 0 174.55 156.74 26.71 o 16 3 0 1.74 -15.58 15.58 o 0 4 0 35599.41 33826.50 225.89 o 1 4 0 364.98 307.21 13.13 o 2 4 0 12151.47 12332.60 92.90 o 3 4 0 430.58 442.53 14.49 o 4 4 0 21382.57 21513.89 173.46 o 5 4 0 73.69 57.58 12.60 o 6 4 0 1093.52 1211.03 43.80 o 7 4 0 1018.01 1070.98 44.71 o 8 4 0 1549.40 1566.44 56.69 o 9 4 0 780.03 800.33 43.52 o 10 4 0 411.27 392.16 36.30 o 11 4 0 2165.66 2347.20 162.82 o 12 4 0 82.39 96.90 23.36 o 13 4 0 29.42 73.73 58.26 o 14 4 0 86.38 67.59 24.00 o 15 4 0 0.51 -2.09 12.90 o 1 5 0 645.22 712.08 20.05 o 2 5 0 16269.10 16678.66 122.06 o 3 5 0 6467.49 6480.55 55.09 o 4 5 0 93.70 65.44 8.34 o 5 5 0 1194.02 1192.38 43.92 o 6 5 0 3444.86 3352.56 77.28 o 7 5 0 563.70 543.17 35.38 o 8 5 0 682.42 756.85 41.98 o 9 5 0 900.21 936.00 48.27 o 10 5 0 15.38 31.96 16.37 o 11 5 0 691.51 687.47 88.03 o 12 5 0 421.87 394.97 41.91 o 13 5 0 30.05 72.23 22.88 o 14 5 0 80.85 173.02 32.60 o 15 5 0 58.50 48.38 78.40 o 0 6 0 397.41 457.40 25.56 o 1 6 0 1395.27 1469.24 31.44 o 2 6 0 769.20 949.69 41.92 o 3 6 0 21.83 26.21 7.12 o 4 6 0 5840.65 5833.20 56.07 o 5 6 0 1295.95 1146.11 30.14 o 6 6 0 251.95 252.17 18.57 o 7 6 0 103.10 96.61 19.45 o 8 6 0 748.90 707.13 42.85 o 9 6 0 1084.83 1168.52 102.72 o 10 6 0 717.38 671.91 47.10 o 11 6 0 205.81 171.81 30.38 o 12 6 0 77.10 83.52 22.84 o 13 6 0 900.88 887.49 93.63 o 14 6 0 9.53 23.69 18.25 o 15 6 0 51.04 108.33 26.64 o 1 7 0 42.89 66.40 9.98 o 2 7 0 3095.49 2846.66 47.68 o 3 7 0 2128.83 1977.54 40.08 o 4 7 0 560.51 657.45 24.48 o 5 7 0 229.54 233.91 17.29 o 6 7 0 904.00 956.57 33.86 o 7 7 0 67.63 78.47 35.04 o 8 7 0 202.15 214.43 29.83 o 9 7 0 649.86 677.36 38.27 o 10 7 0 33.79 35.40 25.34 o 11 7 0 747.37 719.15 53.33 o 12 7 0 0.43 0.93 17.56 o 13 7 0 98.91 136.88 31.63 o 14 7 0 116.10 112.79 53.89 o 0 8 0 20.50 13.79 10.99 o 1 8 0 2745.89 2629.02 48.40 o 2 8 0 83.70 76.57 16.09 o 3 8 0 634.76 612.87 24.79 o 4 8 0 5238.54 5121.23 71.69 o 5 8 0 497.66 566.73 25.29 o 6 8 0 461.01 472.31 39.10 o 7 8 0 7.77 22.27 22.61 o 8 8 0 983.87 992.87 54.27 o 9 8 0 275.43 280.24 35.36 o 10 8 0 517.81 438.65 44.39 o 11 8 0 1132.18 1258.55 67.84 o 12 8 0 58.05 59.64 22.89 o 13 8 0 0.78 16.26 20.31 o 1 9 0 1246.20 1206.56 35.15 o 2 9 0 1104.10 1111.99 33.99 o 3 9 0 32.11 57.15 11.56 o 4 9 0 720.36 715.10 45.82 o 5 9 0 749.21 854.15 40.12 o 6 9 0 1.56 -3.04 15.19 o 7 9 0 3699.09 3849.77 153.80 o 8 9 0 103.83 100.52 26.14 o 9 9 0 420.57 393.31 42.38 o 10 9 0 305.34 271.87 57.71 o 11 9 0 59.04 25.86 22.11 o 12 9 0 27.30 -5.37 35.86 o 13 9 0 261.22 284.97 56.69 o 0 10 0 1885.33 1929.27 82.71 o 1 10 0 340.69 318.33 32.55 o 2 10 0 208.94 194.56 18.65 o 3 10 0 64.43 72.05 21.30 o 4 10 0 215.76 205.72 25.18 o 5 10 0 527.59 527.23 35.80 o 6 10 0 339.89 304.35 36.60 o 7 10 0 239.61 225.07 34.75 o 8 10 0 32.59 58.48 25.34 o 9 10 0 1146.00 1061.76 64.21 o 10 10 0 0.02 -2.17 16.36 o 11 10 0 134.09 132.95 33.69 o 12 10 0 2.74 0.07 43.64 o 1 11 0 404.50 415.58 25.60 o 2 11 0 177.42 188.18 23.77 o 3 11 0 118.16 122.99 20.61 o 4 11 0 105.73 87.69 19.34 o 5 11 0 768.47 857.22 44.93 o 6 11 0 1.06 -9.27 17.16 o 7 11 0 705.82 689.72 54.56 o 8 11 0 148.86 94.53 29.21 o 9 11 0 70.67 75.54 30.87 o 10 11 0 46.63 70.51 41.46 o 11 11 0 289.30 314.68 49.92 o 0 12 0 43.61 71.94 20.51 o 1 12 0 504.16 463.76 60.69 o 2 12 0 538.88 430.00 34.09 o 3 12 0 452.86 456.07 41.30 o 4 12 0 459.62 404.62 35.30 o 5 12 0 271.83 281.20 38.80 o 6 12 0 7.00 14.66 20.07 o 7 12 0 124.62 125.59 30.39 o 8 12 0 16.23 28.37 55.80 o 9 12 0 168.92 196.78 95.20 o 10 12 0 17.09 16.04 21.90 o 1 13 0 292.22 305.05 39.77 o 2 13 0 53.15 51.73 18.13 o 3 13 0 762.02 663.38 92.90 o 4 13 0 4.67 5.66 14.98 o 5 13 0 92.68 83.41 27.84 o 6 13 0 15.93 48.23 23.61 o 7 13 0 405.17 422.95 49.56 o 8 13 0 66.80 55.50 25.26 o 0 14 0 0.20 17.48 29.09 o 1 14 0 32.39 22.62 38.72 o 2 14 0 0.84 27.68 20.81 o 3 14 0 156.32 107.15 22.96 o 4 14 0 52.63 9.29 16.91 o 5 14 0 256.61 254.75 52.52 o 6 14 0 38.84 52.97 43.57 o 1 15 0 23.04 -14.42 18.70 o 2 15 0 0.30 25.59 21.51 o 3 15 0 155.10 144.45 34.47 o -15 0 1 2030.98 1987.69 123.48 o -13 0 1 225.27 258.73 35.77 o -11 0 1 9920.74 10474.73 177.80 o -9 0 1 2718.83 2940.03 79.69 o -7 0 1 16809.02 16833.31 195.04 o -5 0 1 6320.38 6155.40 123.34 o -3 0 1 39531.04 39748.14 431.91 o 1 0 1 39529.02 38821.98 307.61 o 3 0 1 2495.57 2531.74 61.60 o 5 0 1 114.93 47.16 10.48 o 7 0 1 4531.21 4340.91 87.67 o 9 0 1 715.17 697.03 40.10 o 11 0 1 4121.68 4386.40 133.31 o 13 0 1 134.51 145.90 28.85 o 15 0 1 8.24 6.28 24.72 o -16 1 1 40.30 44.74 21.86 o -15 1 1 114.15 146.91 28.51 o -14 1 1 0.03 3.44 13.72 o -13 1 1 609.82 657.51 67.52 o -12 1 1 1298.15 1270.85 72.44 o -11 1 1 777.38 790.79 49.18 o -10 1 1 284.80 263.22 24.49 o -9 1 1 5974.93 5937.13 102.16 o -8 1 1 12.08 15.18 7.85 o -7 1 1 3601.27 3905.19 65.23 o -6 1 1 11.72 7.58 5.41 o -5 1 1 542.70 402.81 17.69 o -4 1 1 2716.90 2452.13 39.18 o -3 1 1 1957.18 1954.22 51.50 o -2 1 1 376.46 388.82 13.50 o -1 1 1 12744.80 12388.95 103.07 o 0 1 1 7371.56 7114.04 65.79 o 1 1 1 2423.14 2282.24 26.69 o 2 1 1 1484.50 1390.80 19.57 o 3 1 1 461.82 550.66 24.59 o 4 1 1 9317.89 9140.95 107.69 o 5 1 1 2670.22 2613.23 46.42 o 6 1 1 3770.78 3762.93 75.47 o 7 1 1 2704.39 2968.39 65.98 o 8 1 1 167.15 150.58 18.11 o 9 1 1 1872.80 1812.53 51.33 o 10 1 1 1.06 -1.03 7.99 o 11 1 1 455.43 502.66 33.75 o 12 1 1 252.90 237.74 30.38 o 13 1 1 179.12 179.87 25.42 o 14 1 1 164.81 174.60 26.29 o 15 1 1 548.95 538.69 62.29 o 16 1 1 34.70 77.80 34.08 o -16 2 1 24.54 46.65 17.75 o -15 2 1 170.89 156.60 28.51 o -14 2 1 12.56 8.04 12.83 o -13 2 1 67.57 47.09 15.66 o -12 2 1 8.29 14.53 11.55 o -11 2 1 1031.60 1195.38 102.51 o -10 2 1 1.31 2.87 15.57 o -9 2 1 3.22 21.64 13.59 o -8 2 1 872.99 902.82 40.56 o -7 2 1 1792.53 1762.63 52.92 o -6 2 1 475.50 484.32 31.76 o -5 2 1 128.92 111.43 13.80 o -4 2 1 180.47 223.26 31.76 o -3 2 1 209.42 298.06 15.97 o -2 2 1 2407.48 2472.71 31.85 o -1 2 1 13592.25 13885.97 100.09 o 0 2 1 1148.72 1006.59 14.48 o 1 2 1 8523.29 8645.98 53.56 o 2 2 1 1762.92 1542.25 23.11 o 3 2 1 7740.55 7767.71 74.78 o 4 2 1 64.74 62.97 10.69 o 5 2 1 2007.65 2075.73 50.76 o 6 2 1 2385.08 2799.46 64.13 o 7 2 1 4632.84 4461.78 106.54 o 8 2 1 81.11 43.20 24.86 o 9 2 1 3452.09 3430.96 136.11 o 10 2 1 414.33 389.56 34.86 o 11 2 1 277.81 283.58 27.58 o 12 2 1 403.32 376.61 31.83 o 13 2 1 416.84 413.72 35.31 o 14 2 1 39.31 46.30 28.24 o 15 2 1 223.75 254.31 32.59 o 16 2 1 38.49 40.62 16.94 o -16 3 1 0.23 -1.80 21.32 o -15 3 1 49.40 56.60 18.30 o -14 3 1 69.13 76.30 18.73 o -13 3 1 2329.59 2209.70 83.88 o -12 3 1 527.42 411.21 55.05 o -11 3 1 2361.93 2249.50 134.13 o -10 3 1 1766.95 1726.35 64.80 o -9 3 1 2518.75 2396.44 92.34 o -8 3 1 149.52 154.76 21.17 o -7 3 1 4551.01 4964.29 93.73 o -6 3 1 10049.14 10367.96 136.33 o -5 3 1 35389.25 36822.05 395.98 o -4 3 1 896.72 1038.09 38.72 o -3 3 1 8911.23 8719.61 81.01 o -2 3 1 34817.41 35924.11 204.44 o -1 3 1 32107.79 31099.05 159.14 o 0 3 1 11787.01 11898.56 82.23 o 1 3 1 8137.93 8499.50 67.83 o 2 3 1 8005.72 7810.81 65.56 o 3 3 1 3036.35 3008.14 61.92 o 4 3 1 11197.65 11429.89 136.39 o 5 3 1 160.90 157.06 16.99 o 6 3 1 3144.41 3502.27 74.61 o 7 3 1 6674.17 6694.72 146.22 o 8 3 1 377.49 397.19 31.05 o 9 3 1 2177.13 2107.06 119.11 o 10 3 1 5.59 -11.27 17.69 o 11 3 1 131.42 190.71 28.24 o 12 3 1 585.21 618.78 48.37 o 13 3 1 513.90 497.66 55.17 o 14 3 1 150.96 178.97 26.29 o 15 3 1 107.75 151.30 43.86 o -15 4 1 479.86 453.34 41.14 o -14 4 1 599.63 612.15 73.42 o -13 4 1 206.15 170.68 30.95 o -12 4 1 174.93 169.62 28.99 o -11 4 1 1665.98 1620.20 66.97 o -10 4 1 573.76 540.15 40.18 o -9 4 1 128.99 171.56 24.59 o -8 4 1 55.19 59.53 25.27 o -7 4 1 9206.42 9002.08 158.04 o -6 4 1 2471.57 2426.32 61.40 o -5 4 1 1088.47 1076.50 38.76 o -4 4 1 21378.97 21171.40 220.19 o -3 4 1 7805.01 7800.71 68.86 o -2 4 1 8359.16 8312.30 61.11 o -1 4 1 2213.79 2261.25 39.71 o 0 4 1 8082.52 8356.08 86.91 o 1 4 1 6811.09 6457.96 74.77 o 2 4 1 3289.46 3061.60 34.20 o 3 4 1 368.60 490.13 20.65 o 4 4 1 10452.26 10250.25 105.38 o 5 4 1 1468.08 1493.38 76.70 o 6 4 1 21.97 25.58 11.12 o 7 4 1 353.08 332.73 27.85 o 8 4 1 33.47 42.76 13.51 o 9 4 1 172.88 163.44 24.53 o 10 4 1 1212.08 1246.39 57.10 o 11 4 1 224.32 244.41 31.89 o 12 4 1 200.60 157.10 28.01 o 13 4 1 1398.81 1437.06 69.54 o 14 4 1 8.70 35.18 25.54 o 15 4 1 126.63 129.79 35.20 o -15 5 1 12.33 16.13 19.12 o -14 5 1 36.61 60.27 21.71 o -13 5 1 2177.77 2209.18 86.96 o -12 5 1 799.48 695.36 119.18 o -11 5 1 1.61 11.23 13.67 o -10 5 1 30.14 35.10 19.46 o -9 5 1 171.32 204.95 35.17 o -8 5 1 960.96 980.98 46.68 o -7 5 1 963.29 981.45 43.37 o -6 5 1 223.39 236.65 17.63 o -5 5 1 2401.00 2376.55 67.84 o -4 5 1 8085.70 8041.87 194.42 o -3 5 1 214.62 243.23 11.43 o -2 5 1 12966.22 12751.27 86.07 o -1 5 1 21.03 28.26 6.88 o 0 5 1 5452.62 5413.83 48.54 o 1 5 1 1908.54 1842.11 27.28 o 2 5 1 249.74 236.39 11.12 o 3 5 1 9619.31 10160.68 77.12 o 4 5 1 223.36 245.12 17.98 o 5 5 1 1304.70 1328.43 44.35 o 6 5 1 1177.47 1174.15 46.00 o 7 5 1 332.16 255.32 34.22 o 8 5 1 38.37 40.15 14.70 o 9 5 1 475.23 441.16 36.60 o 10 5 1 250.10 304.99 34.33 o 11 5 1 2067.35 2139.08 80.04 o 12 5 1 1.07 -7.24 14.28 o 13 5 1 488.77 439.66 46.43 o 14 5 1 24.67 44.01 40.23 o 15 5 1 320.50 306.68 44.39 o -15 6 1 181.58 233.02 40.31 o -14 6 1 57.74 79.44 27.05 o -13 6 1 5.14 -1.71 13.55 o -12 6 1 0.70 -12.30 13.16 o -11 6 1 183.60 178.78 41.87 o -10 6 1 764.38 884.25 82.64 o -9 6 1 175.19 199.86 28.35 o -8 6 1 54.17 15.17 20.90 o -7 6 1 853.01 853.09 46.83 o -6 6 1 1831.07 1890.10 44.63 o -5 6 1 1816.98 1901.00 41.86 o -4 6 1 3269.95 3223.61 41.17 o -3 6 1 3999.76 3918.71 43.77 o -2 6 1 2695.74 2580.68 37.94 o -1 6 1 3108.91 3116.23 44.67 o 0 6 1 4267.84 4165.70 44.16 o 1 6 1 302.45 369.67 14.02 o 2 6 1 4052.57 3873.67 51.99 o 3 6 1 4353.47 4289.77 55.64 o 4 6 1 21.82 18.41 5.52 o 5 6 1 219.75 180.91 13.13 o 6 6 1 1716.15 1681.91 58.22 o 7 6 1 636.34 595.01 54.36 o 8 6 1 994.08 965.57 73.15 o 9 6 1 170.21 182.78 28.97 o 10 6 1 509.86 478.88 41.75 o 11 6 1 1494.19 1401.44 153.39 o 12 6 1 60.92 54.10 24.86 o 13 6 1 875.32 757.14 83.05 o 14 6 1 555.46 581.69 116.79 o -14 7 1 37.53 14.88 19.76 o -13 7 1 95.24 130.77 33.06 o -12 7 1 124.52 127.43 29.11 o -11 7 1 73.07 83.92 24.77 o -10 7 1 0.63 5.28 15.61 o -9 7 1 2139.92 2241.55 79.50 o -8 7 1 24.59 37.90 18.74 o -7 7 1 818.03 800.22 51.97 o -6 7 1 42.07 12.62 24.45 o -5 7 1 1699.25 1608.10 43.33 o -4 7 1 5288.57 5052.36 71.09 o -3 7 1 135.34 172.57 14.73 o -2 7 1 157.20 182.00 14.62 o -1 7 1 4206.51 4072.11 44.16 o 0 7 1 3339.81 3091.13 39.45 o 1 7 1 432.44 504.34 28.93 o 2 7 1 26.75 25.43 8.08 o 3 7 1 24.07 9.02 7.34 o 4 7 1 7.10 8.19 6.71 o 5 7 1 0.53 3.85 6.39 o 6 7 1 27.16 5.46 13.50 o 7 7 1 190.53 179.98 27.04 o 8 7 1 1567.54 1535.00 63.67 o 9 7 1 145.83 169.30 32.66 o 10 7 1 56.81 91.02 23.01 o 11 7 1 58.77 67.12 23.41 o 12 7 1 183.31 194.75 34.83 o 13 7 1 272.94 306.51 44.67 o 14 7 1 107.14 135.71 32.38 o -14 8 1 56.28 17.25 19.72 o -13 8 1 27.84 -5.08 17.18 o -12 8 1 94.99 148.30 32.67 o -11 8 1 1033.20 1104.52 65.17 o -10 8 1 744.83 739.80 96.43 o -9 8 1 197.03 184.27 50.54 o -8 8 1 0.65 -4.98 14.22 o -7 8 1 2856.68 2732.96 86.94 o -6 8 1 3647.73 3754.40 96.17 o -5 8 1 1353.50 1262.68 40.92 o -4 8 1 1159.31 1245.77 35.16 o -3 8 1 1125.69 1144.74 41.17 o -2 8 1 2308.37 2314.05 54.54 o -1 8 1 229.92 225.87 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