#------------------------------------------------------------------------------ #$Date: 2009-09-11 11:49:26 +0300 (Fri, 11 Sep 2009) $ #$Revision: 819 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2222227.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_2222227_Fobs loop_ _publ_author_name 'Chang, Xiu-Li' 'Xie, Bin' 'Ji, Chang-You' 'Xiang, Yang-Guang' 'Zou, Li-Ke' _publ_section_title ; {N'-[(E)-1-(5-Bromo-2-oxidophenyl)ethylidene]-4-chlorobenzohydrazidato}pyridinenickel(II) ; _journal_coeditor_code BH2230 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m794 _journal_volume 65 _journal_year 2009 _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 121.422 _cell_angle_gamma 90.000 _cell_length_a 32.4298 _cell_length_b 6.0816 _cell_length_c 22.8653 _exptl_crystal_F_000 2016.00 _reflns_d_resolution_high 0.8394 _[local]_cod_data_source_file bh2230Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 595.93 _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 13188.98 11939.37 320.67 o 4 0 0 19114.12 17605.43 474.58 o 8 0 0 7975.71 8183.74 224.65 o 10 0 0 5041.82 5553.55 170.04 o 12 0 0 142491.44 153104.55 3553.33 o 14 0 0 4382.95 4793.48 169.68 o 16 0 0 38435.85 38495.26 955.40 o 18 0 0 5728.88 5796.59 159.94 o 20 0 0 387.98 298.10 60.50 o 22 0 0 2495.11 3018.47 210.72 o 24 0 0 1372.62 1400.01 159.42 o 26 0 0 1124.78 1010.81 159.42 o 28 0 0 5057.90 5586.90 309.67 o 30 0 0 526.67 603.62 175.17 o 32 0 0 385.73 317.39 172.62 o 1 1 0 45955.04 49424.64 898.04 o 3 1 0 23062.73 23757.43 624.11 o 5 1 0 44205.01 43725.76 632.21 o 7 1 0 64834.69 63370.64 914.11 o 9 1 0 42956.16 43366.12 547.50 o 11 1 0 19879.62 21891.60 318.22 o 13 1 0 1486.99 1471.18 45.68 o 15 1 0 411.43 553.56 35.29 o 17 1 0 3222.32 3398.25 81.14 o 19 1 0 7561.82 7757.05 173.26 o 21 1 0 1668.09 1737.65 85.61 o 23 1 0 277.44 404.06 62.54 o 25 1 0 1997.08 1964.73 97.95 o 27 1 0 99.82 51.07 96.75 o 29 1 0 176.34 155.84 98.70 o 31 1 0 360.13 300.90 111.47 o 2 2 0 50278.58 53495.05 772.91 o 4 2 0 2862.82 2543.29 59.30 o 6 2 0 1133.74 1157.34 59.18 o 8 2 0 2354.78 2439.15 64.10 o 10 2 0 32286.02 32190.98 487.27 o 12 2 0 19793.37 20833.88 289.57 o 14 2 0 11787.64 11131.88 219.68 o 16 2 0 1641.09 1760.44 67.48 o 18 2 0 860.12 891.24 97.28 o 20 2 0 6249.56 6027.15 158.17 o 22 2 0 6623.41 6146.75 166.60 o 24 2 0 2531.00 2473.82 118.60 o 26 2 0 1998.55 1939.57 105.26 o 28 2 0 100.10 -29.18 68.40 o 30 2 0 484.07 327.64 164.93 o 1 3 0 167.26 250.72 38.00 o 3 3 0 1679.41 1623.05 55.31 o 5 3 0 2561.05 2929.00 64.46 o 7 3 0 17467.88 17258.08 279.27 o 9 3 0 115.25 111.71 32.09 o 11 3 0 2460.95 2602.81 81.71 o 13 3 0 920.15 929.54 49.88 o 15 3 0 785.36 737.84 49.80 o 17 3 0 276.35 322.63 45.40 o 19 3 0 1227.97 1193.26 66.68 o 21 3 0 132.51 98.50 50.73 o 23 3 0 153.33 205.01 68.29 o 25 3 0 1946.09 1901.20 110.28 o 27 3 0 25.53 -48.46 97.98 o 29 3 0 203.28 291.02 87.23 o 0 4 0 211.27 249.95 67.07 o 2 4 0 30401.58 30675.28 473.85 o 4 4 0 2.09 -5.52 27.75 o 6 4 0 331.48 299.37 37.67 o 8 4 0 1401.75 1340.03 61.80 o 10 4 0 11633.62 11248.40 208.19 o 12 4 0 35.46 -24.25 34.78 o 14 4 0 7710.55 7332.96 143.45 o 16 4 0 247.12 227.84 47.70 o 18 4 0 630.22 691.08 66.08 o 20 4 0 26.33 87.12 57.77 o 22 4 0 1037.75 1299.54 82.31 o 24 4 0 348.32 299.46 78.66 o 26 4 0 2498.75 2598.67 137.78 o 1 5 0 0.41 -62.63 41.75 o 3 5 0 2219.80 2410.04 80.04 o 5 5 0 1971.02 1951.46 70.07 o 7 5 0 1461.02 1311.49 71.68 o 9 5 0 7458.05 7179.56 145.21 o 11 5 0 1545.64 1759.87 74.12 o 13 5 0 755.37 787.98 61.95 o 15 5 0 197.75 180.07 50.77 o 17 5 0 826.01 916.91 83.41 o 19 5 0 155.54 223.93 73.94 o 21 5 0 1151.20 1294.60 154.39 o 23 5 0 14.00 11.94 101.97 o 0 6 0 915.15 1106.55 76.82 o 2 6 0 19.19 20.04 48.09 o 4 6 0 2864.42 2966.51 98.11 o 6 6 0 11.59 -11.04 48.03 o 8 6 0 721.88 749.43 81.14 o 10 6 0 1534.66 1428.40 119.59 o 12 6 0 3119.96 2715.15 190.75 o 14 6 0 345.24 432.21 102.87 o 16 6 0 1323.79 1090.33 127.20 o 18 6 0 97.35 230.19 100.81 o 3 7 0 127.40 -112.51 105.18 o 5 7 0 3.45 -12.14 83.58 o 7 7 0 61.77 268.75 101.53 o -33 1 1 730.43 937.71 133.66 o -31 1 1 301.39 378.00 112.01 o -29 1 1 1124.81 1083.74 118.76 o -27 1 1 769.36 980.68 114.62 o -25 1 1 10.75 -47.35 51.58 o -23 1 1 20653.74 21226.65 453.42 o -21 1 1 3661.00 3793.20 119.42 o -19 1 1 10510.51 9881.96 315.28 o -17 1 1 4516.65 4576.61 93.37 o -15 1 1 12566.86 12756.00 198.75 o -13 1 1 707.48 1008.78 43.32 o -11 1 1 51693.73 51012.33 753.97 o -9 1 1 569.10 552.24 77.42 o -7 1 1 38862.36 37702.07 551.67 o -5 1 1 6379.23 6310.24 105.46 o -3 1 1 29824.11 29766.09 422.62 o -1 1 1 9165.24 11229.49 214.16 o 1 1 1 16057.28 16482.14 237.57 o 3 1 1 28179.20 30150.57 443.39 o 5 1 1 37337.87 37747.46 470.30 o 7 1 1 2482.68 2636.34 66.27 o 9 1 1 2938.35 2773.90 70.67 o 11 1 1 14120.29 16165.36 223.80 o 13 1 1 15907.43 14825.33 213.36 o 15 1 1 17872.69 18554.19 262.80 o 17 1 1 12185.43 12577.33 194.92 o 19 1 1 2690.24 2474.44 96.73 o 21 1 1 1639.89 1709.24 95.66 o 23 1 1 5282.64 4869.95 167.46 o 25 1 1 5694.50 5684.04 196.01 o 27 1 1 19.17 -45.08 91.28 o 29 1 1 2074.32 2232.41 162.10 o 31 1 1 377.08 168.81 118.13 o -32 2 1 590.83 650.11 152.09 o -30 2 1 1450.60 1472.63 140.90 o -28 2 1 1553.83 1579.96 103.70 o -26 2 1 77.97 26.46 61.92 o -24 2 1 576.47 534.34 72.19 o -22 2 1 11888.93 11617.81 246.25 o -20 2 1 6007.67 5598.19 128.39 o -18 2 1 16101.18 16268.16 252.15 o -16 2 1 16436.01 14806.79 228.51 o -14 2 1 393.09 283.85 38.02 o -12 2 1 17373.93 18302.91 297.51 o -10 2 1 16231.06 16266.16 262.83 o -8 2 1 15037.75 14918.81 239.35 o -6 2 1 13992.75 13790.67 219.98 o -4 2 1 26054.98 26399.26 330.75 o -2 2 1 46832.66 49475.46 908.79 o 0 2 1 3637.04 3595.49 91.90 o 2 2 1 265.62 288.47 18.76 o 4 2 1 4361.34 4532.34 102.37 o 6 2 1 7216.40 7006.60 125.09 o 8 2 1 21141.25 20367.26 274.93 o 10 2 1 2953.20 3001.81 69.69 o 12 2 1 7219.09 8577.75 143.87 o 14 2 1 2390.03 2342.62 72.88 o 16 2 1 1560.07 1505.78 63.32 o 18 2 1 5109.58 4864.12 135.65 o 20 2 1 10650.47 10349.03 224.05 o 22 2 1 461.96 435.55 79.85 o 24 2 1 405.29 318.97 65.75 o 26 2 1 356.77 228.01 68.70 o 28 2 1 663.47 724.49 95.35 o 30 2 1 2015.63 1912.25 414.13 o -29 3 1 292.61 159.81 92.77 o -27 3 1 1838.02 1642.18 142.86 o -25 3 1 3548.05 3781.28 146.02 o -23 3 1 28.35 22.24 71.84 o -21 3 1 11629.38 11376.75 226.34 o -19 3 1 5678.21 5574.53 129.12 o -17 3 1 435.57 342.28 44.98 o -15 3 1 4767.36 4969.62 154.57 o -13 3 1 35073.34 34866.58 539.17 o -11 3 1 1015.55 1088.96 53.45 o -9 3 1 48722.52 47846.50 711.30 o -7 3 1 1797.81 1592.24 75.98 o -5 3 1 917.62 927.91 51.90 o -3 3 1 332.81 366.14 32.99 o -1 3 1 41616.60 43850.00 821.20 o 1 3 1 6595.51 7256.63 169.66 o 3 3 1 44952.99 44700.76 553.07 o 5 3 1 5784.98 6161.76 121.05 o 7 3 1 5664.89 5715.40 117.30 o 9 3 1 154.00 100.58 33.91 o 11 3 1 25669.48 24634.05 339.96 o 13 3 1 1520.79 1448.80 58.46 o 15 3 1 21058.36 20537.61 301.18 o 17 3 1 1195.88 1148.03 63.16 o 19 3 1 378.76 331.15 52.73 o 21 3 1 317.53 375.31 65.96 o 23 3 1 5470.40 5511.24 175.14 o 25 3 1 178.05 139.30 72.15 o 27 3 1 5156.42 5155.76 171.20 o 29 3 1 38.16 -11.00 76.63 o -28 4 1 38.59 -119.03 79.36 o -26 4 1 258.30 180.39 69.95 o -24 4 1 304.78 365.42 67.12 o -22 4 1 137.94 179.48 57.97 o -20 4 1 2728.96 2666.90 99.07 o -18 4 1 469.16 525.46 57.02 o -16 4 1 276.83 250.58 47.24 o -14 4 1 509.95 480.33 60.26 o -12 4 1 1475.91 1520.33 72.12 o -10 4 1 16.62 -24.21 36.60 o -8 4 1 1953.52 1808.92 103.34 o -6 4 1 979.11 867.63 44.65 o -4 4 1 3148.02 2876.25 64.38 o -2 4 1 72.82 29.13 64.50 o 0 4 1 1587.38 1625.74 84.73 o 2 4 1 1231.38 1425.41 65.93 o 4 4 1 1151.50 1040.17 44.62 o 6 4 1 2012.13 1840.71 70.90 o 8 4 1 138.74 112.74 39.36 o 10 4 1 2465.70 2494.93 85.75 o 12 4 1 1394.72 1239.12 63.90 o 14 4 1 9.94 34.94 40.09 o 16 4 1 899.53 917.25 73.00 o 18 4 1 82.36 152.17 58.14 o 20 4 1 166.83 243.25 56.86 o 22 4 1 3813.55 3570.55 131.36 o 24 4 1 35.03 -2.37 74.87 o 26 4 1 243.51 275.86 87.24 o -23 5 1 570.73 617.03 92.95 o -21 5 1 2880.22 2966.39 112.15 o -19 5 1 96.74 23.56 55.08 o -17 5 1 1117.16 990.55 69.98 o -15 5 1 567.05 589.19 63.48 o -13 5 1 1055.84 1210.40 69.19 o -11 5 1 11387.26 10837.12 221.19 o -9 5 1 13834.82 13959.29 258.31 o -7 5 1 1761.31 1821.59 69.68 o -5 5 1 2408.94 2371.28 100.20 o -3 5 1 189.60 188.12 48.52 o -1 5 1 3930.29 4294.50 172.98 o 1 5 1 5187.24 4961.81 123.72 o 3 5 1 3671.19 4091.13 87.14 o 5 5 1 3034.02 2910.06 74.98 o 7 5 1 569.35 527.59 50.58 o 9 5 1 583.36 603.77 53.27 o 11 5 1 2100.96 2290.74 85.30 o 13 5 1 1338.55 1238.16 101.53 o 15 5 1 243.49 322.21 71.00 o 17 5 1 1195.61 1138.51 89.29 o 19 5 1 3.56 -60.50 85.23 o 21 5 1 195.57 268.01 168.78 o 23 5 1 274.75 480.90 114.46 o -18 6 1 35.55 75.46 91.46 o -16 6 1 497.30 650.75 109.04 o -14 6 1 30.19 53.71 68.11 o -12 6 1 250.09 247.89 94.99 o -10 6 1 1877.59 1688.83 96.70 o -8 6 1 447.31 548.23 91.21 o -6 6 1 170.84 287.26 55.23 o -4 6 1 13.38 -25.74 47.27 o -2 6 1 325.75 440.38 68.64 o 0 6 1 16.99 45.07 47.05 o 2 6 1 66.07 101.42 48.64 o 4 6 1 410.91 434.79 55.47 o 6 6 1 0.61 -48.95 127.90 o 8 6 1 3.82 -12.00 79.29 o 10 6 1 147.16 326.55 92.86 o 12 6 1 969.52 850.27 110.88 o 14 6 1 26.64 117.91 87.07 o 16 6 1 493.90 599.00 129.73 o -9 7 1 240.39 324.35 157.22 o -7 7 1 617.07 864.18 182.87 o -5 7 1 202.87 487.81 160.88 o -3 7 1 4.00 -64.15 70.07 o -1 7 1 74.91 108.18 127.72 o 1 7 1 915.33 1372.15 172.98 o 3 7 1 384.01 233.47 158.33 o 5 7 1 567.86 537.96 107.93 o 7 7 1 159.53 205.51 100.53 o -34 0 2 4132.36 3965.25 307.84 o -32 0 2 1032.17 1089.23 188.37 o -30 0 2 1100.96 1626.85 189.83 o -28 0 2 5873.04 6470.47 330.19 o -26 0 2 6050.08 5962.90 294.65 o -24 0 2 12922.81 13242.18 470.92 o -22 0 2 42240.11 45354.51 843.26 o -20 0 2 997.49 1115.18 83.19 o -18 0 2 24256.77 26105.01 503.86 o -16 0 2 34450.14 38902.61 716.15 o -14 0 2 2534.17 2450.10 85.66 o -12 0 2 3169.08 3324.47 158.32 o -10 0 2 28492.25 30208.84 833.73 o -8 0 2 3663.61 3512.47 122.04 o -6 0 2 108515.91 111864.82 2861.06 o -4 0 2 32158.41 34079.55 885.77 o -2 0 2 1722.71 1609.99 54.97 o 0 0 2 5737.03 6428.33 174.44 o 2 0 2 124921.89 128857.88 3279.95 o 4 0 2 2676.08 2746.14 97.85 o 6 0 2 10707.73 11344.63 218.78 o 8 0 2 17196.38 18534.72 706.56 o 10 0 2 20308.85 19791.26 883.57 o 12 0 2 29707.99 29553.77 551.06 o 14 0 2 60854.21 61169.84 1093.06 o 16 0 2 1225.84 1332.11 77.40 o 18 0 2 23526.28 25481.47 504.66 o 20 0 2 8877.35 9408.96 236.00 o 22 0 2 474.92 406.09 131.20 o 24 0 2 652.21 602.52 146.96 o 26 0 2 8931.61 9821.14 417.41 o 28 0 2 163.56 155.03 138.17 o 30 0 2 3739.92 4142.26 289.51 o -33 1 2 2062.10 1955.26 157.70 o -31 1 2 3575.45 3758.93 284.38 o -29 1 2 1337.24 1414.32 128.97 o -27 1 2 653.01 758.04 118.19 o -25 1 2 2935.07 2946.93 118.69 o -23 1 2 1126.93 1404.51 81.61 o -21 1 2 6136.99 6178.44 155.10 o -19 1 2 3044.22 3045.68 104.09 o -17 1 2 12093.23 12230.40 239.20 o -15 1 2 22271.72 23830.62 473.99 o -13 1 2 2649.47 3082.93 105.64 o -11 1 2 12.69 44.75 21.42 o -9 1 2 4040.79 3866.54 80.57 o -7 1 2 5889.72 5574.24 119.24 o -5 1 2 7704.76 7678.02 124.19 o -3 1 2 116.71 129.35 15.03 o -1 1 2 33637.16 36136.93 929.75 o 1 1 2 29658.22 30847.01 566.57 o 3 1 2 28960.49 28797.03 426.05 o 5 1 2 11093.02 11268.03 156.08 o 7 1 2 18843.42 19311.71 294.77 o 9 1 2 11348.56 11540.32 165.23 o 11 1 2 29784.43 33840.61 438.56 o 13 1 2 688.78 743.30 38.09 o 15 1 2 3263.54 3130.21 77.06 o 17 1 2 3837.20 3743.90 111.75 o 19 1 2 12820.79 12945.05 250.65 o 21 1 2 11786.09 11755.24 338.04 o 23 1 2 66.77 -17.91 58.04 o 25 1 2 2286.08 2551.29 155.69 o 27 1 2 76.29 34.31 91.09 o 29 1 2 18.58 -120.49 117.82 o 31 1 2 556.90 591.45 127.59 o -32 2 2 923.07 1025.64 201.40 o -30 2 2 2769.65 2854.61 290.61 o -28 2 2 45.90 149.55 68.48 o -26 2 2 1109.78 1106.82 88.87 o -24 2 2 3186.90 2984.77 119.96 o -22 2 2 2479.76 2474.96 98.97 o -20 2 2 10544.38 9918.09 180.42 o -18 2 2 18359.23 18687.37 423.28 o -16 2 2 1618.58 1560.21 69.58 o -14 2 2 7798.22 8360.96 162.93 o -12 2 2 719.46 537.73 39.65 o -10 2 2 9523.13 9770.67 171.19 o -8 2 2 9943.72 9867.41 167.88 o -6 2 2 10554.90 10591.33 147.75 o -4 2 2 1709.59 1930.54 43.37 o -2 2 2 586.23 632.96 29.87 o 0 2 2 10464.44 10954.70 180.29 o 2 2 2 627.70 582.81 20.82 o 4 2 2 30446.57 30494.34 344.31 o 6 2 2 11242.14 11017.32 138.94 o 8 2 2 3911.28 4109.97 71.39 o 10 2 2 4543.23 4550.26 75.27 o 12 2 2 13340.78 13384.00 174.59 o 14 2 2 2781.24 2470.83 73.58 o 16 2 2 23032.02 22860.05 389.24 o 18 2 2 3181.80 3031.38 107.49 o 20 2 2 3129.83 3098.36 116.93 o 22 2 2 1207.04 1161.31 85.21 o 24 2 2 130.96 73.32 62.21 o 26 2 2 99.64 -18.07 63.10 o 28 2 2 1860.73 2005.22 113.90 o 30 2 2 116.23 -30.26 184.52 o -31 3 2 40.57 -18.23 83.26 o -29 3 2 230.26 253.94 86.50 o -27 3 2 1344.37 1376.00 183.26 o -25 3 2 99.64 148.46 58.21 o -23 3 2 41.61 -37.73 50.28 o -21 3 2 2147.16 1938.30 126.43 o -19 3 2 95.82 10.75 42.26 o -17 3 2 3023.86 3345.18 156.30 o -15 3 2 254.47 301.83 46.19 o -13 3 2 293.56 354.37 49.24 o -11 3 2 8.51 13.20 31.18 o -9 3 2 15.42 38.69 21.26 o -7 3 2 595.19 660.38 33.56 o -5 3 2 17523.28 18686.81 250.52 o -3 3 2 3908.89 4614.39 125.45 o -1 3 2 7437.93 7901.03 148.70 o 1 3 2 4266.44 4931.88 88.72 o 3 3 2 12532.68 12006.32 152.58 o 5 3 2 4900.30 5233.23 95.90 o 7 3 2 1161.51 993.45 42.74 o 9 3 2 73.70 89.66 28.20 o 11 3 2 48.55 45.37 31.28 o 13 3 2 286.69 235.46 44.28 o 15 3 2 1254.24 1289.24 62.76 o 17 3 2 429.50 426.48 51.89 o 19 3 2 3115.26 3214.26 121.89 o 21 3 2 126.10 126.97 62.90 o 23 3 2 156.23 84.08 67.85 o 25 3 2 7.92 -93.16 111.20 o 27 3 2 450.35 404.39 83.95 o -28 4 2 288.54 230.28 89.75 o -26 4 2 658.40 665.16 77.51 o -24 4 2 5224.28 5203.08 144.66 o -22 4 2 28.50 -76.13 50.75 o -20 4 2 3275.69 3220.47 105.73 o -18 4 2 525.86 535.33 73.13 o -16 4 2 1503.49 1557.09 78.81 o -14 4 2 679.50 688.48 60.16 o -12 4 2 11246.96 11103.71 210.29 o -10 4 2 678.19 598.32 59.73 o -8 4 2 11146.63 11189.08 154.32 o -6 4 2 12051.45 12180.31 164.38 o -4 4 2 247.32 191.32 32.65 o -2 4 2 1996.40 1995.39 130.39 o 0 4 2 4283.25 4220.64 90.37 o 2 4 2 97.17 121.24 26.85 o 4 4 2 10280.74 10168.38 149.61 o 6 4 2 8318.90 7897.13 138.09 o 8 4 2 12.42 81.86 33.31 o 10 4 2 10107.06 9845.34 168.04 o 12 4 2 989.86 1024.80 81.79 o 14 4 2 1541.50 1593.08 70.53 o 16 4 2 4082.33 4036.66 108.70 o 18 4 2 549.25 434.70 65.12 o 20 4 2 1306.36 1260.09 78.55 o 22 4 2 1723.36 1596.33 107.00 o 24 4 2 1191.81 1293.92 135.38 o -25 5 2 48.24 46.49 71.24 o -23 5 2 139.33 106.75 64.88 o -21 5 2 3.78 74.56 60.02 o -19 5 2 1826.85 1811.31 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