#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/29/2222972.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_2222972_Fobs loop_ _publ_author_name 'Zheng, Chang-Zheng' 'Ji, Chang-You' 'Chang, Xiu-Li' 'Kuang, Xin-Mou' _publ_section_title ; {N'-[(E)-(5-Bromo-2-oxidophenyl)(phenyl)methylene]-4-chlorobenzohydrazidato}pyridinenickel(II) ; _journal_coeditor_code BH2240 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1060 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.705 _cell_angle_gamma 90.000 _cell_length_a 9.8544 _cell_length_b 21.9806 _cell_length_c 10.8566 _exptl_crystal_F_000 1136.00 _reflns_d_resolution_high 0.8393 _[local]_cod_data_source_file bh2240Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 298.13 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 6524.95 6723.52 128.72 o 2 0 0 22151.90 22366.37 418.69 o 3 0 0 18913.65 19723.26 372.60 o 4 0 0 2521.85 2583.21 39.18 o 5 0 0 17757.62 17859.73 234.15 o 6 0 0 5325.75 5272.64 76.66 o 7 0 0 0.55 0.77 18.78 o 8 0 0 184.60 186.85 26.89 o 9 0 0 819.60 789.92 45.67 o 10 0 0 74.33 41.57 30.13 o 11 0 0 364.23 340.50 43.70 o 1 1 0 63.99 69.03 5.51 o 2 1 0 3367.94 3420.19 49.16 o 3 1 0 4213.86 4338.32 114.11 o 4 1 0 11740.02 11806.50 110.23 o 5 1 0 117.14 142.28 6.47 o 6 1 0 1363.34 1273.89 18.45 o 7 1 0 121.02 131.35 12.13 o 8 1 0 29.02 29.03 16.15 o 9 1 0 129.86 118.74 22.28 o 10 1 0 27.80 48.99 22.03 o 11 1 0 28.02 30.36 23.49 o 0 2 0 9522.67 9086.47 173.20 o 1 2 0 5461.56 5486.18 74.88 o 2 2 0 32614.96 33146.84 355.16 o 3 2 0 1210.57 1125.58 14.75 o 4 2 0 5026.79 5014.01 58.72 o 5 2 0 63.77 80.35 9.88 o 6 2 0 324.00 319.55 10.62 o 7 2 0 3062.63 3045.12 43.47 o 8 2 0 51.64 61.99 17.53 o 9 2 0 846.10 834.48 33.63 o 10 2 0 27.83 33.12 21.55 o 11 2 0 164.15 177.12 26.40 o 1 3 0 2062.55 2087.61 37.28 o 2 3 0 88879.00 83089.51 1189.61 o 3 3 0 50238.73 49854.40 455.65 o 4 3 0 394.97 353.70 11.24 o 5 3 0 465.54 459.15 15.11 o 6 3 0 58.22 120.91 25.93 o 7 3 0 549.42 527.32 18.49 o 8 3 0 2068.90 1973.31 45.30 o 9 3 0 1544.33 1575.26 42.91 o 10 3 0 4.04 15.67 20.43 o 11 3 0 18.14 29.13 23.75 o 0 4 0 6318.25 6583.27 126.08 o 1 4 0 13682.72 14040.79 149.98 o 2 4 0 16638.24 17346.34 160.77 o 3 4 0 2821.76 2871.70 36.68 o 4 4 0 251.14 253.35 8.86 o 5 4 0 2643.04 2543.02 35.43 o 6 4 0 9557.04 9450.71 108.89 o 7 4 0 3.70 11.02 9.89 o 8 4 0 993.63 894.76 23.39 o 9 4 0 1.16 8.29 33.38 o 10 4 0 396.98 400.63 30.77 o 11 4 0 168.76 158.48 26.16 o 1 5 0 3846.50 3813.74 54.47 o 2 5 0 1319.94 1441.47 16.96 o 3 5 0 1652.55 1658.13 20.54 o 4 5 0 7560.37 7736.57 76.79 o 5 5 0 828.87 821.48 15.90 o 6 5 0 1369.43 1317.17 24.55 o 7 5 0 2070.43 2081.22 34.33 o 8 5 0 107.35 131.23 13.60 o 9 5 0 46.31 84.67 35.47 o 10 5 0 297.40 399.58 29.87 o 11 5 0 15.44 46.26 24.32 o 0 6 0 41830.10 42138.84 580.82 o 1 6 0 7246.96 7431.72 63.11 o 2 6 0 520.55 499.16 8.29 o 3 6 0 489.50 483.73 9.11 o 4 6 0 5153.10 5048.57 60.68 o 5 6 0 1253.39 1314.23 17.60 o 6 6 0 2014.46 2013.92 37.16 o 7 6 0 1294.06 1302.12 33.53 o 8 6 0 142.01 155.78 14.82 o 9 6 0 190.36 235.35 27.40 o 10 6 0 735.29 676.66 34.82 o 11 6 0 33.17 54.62 33.12 o 1 7 0 10267.88 10364.46 87.08 o 2 7 0 13071.44 13446.27 112.47 o 3 7 0 38522.65 37648.66 338.86 o 4 7 0 355.56 423.33 11.67 o 5 7 0 4767.19 4582.66 50.51 o 6 7 0 592.01 583.94 21.17 o 7 7 0 17.47 4.12 10.76 o 8 7 0 1538.46 1477.66 33.33 o 9 7 0 706.97 742.65 24.67 o 10 7 0 6.99 -20.00 21.76 o 11 7 0 38.91 66.62 25.64 o 0 8 0 7755.82 7987.57 88.12 o 1 8 0 2983.20 2952.57 25.53 o 2 8 0 60.54 57.63 4.40 o 3 8 0 513.43 492.36 9.99 o 4 8 0 20.24 40.07 7.82 o 5 8 0 1720.76 1720.35 22.18 o 6 8 0 1862.03 1824.91 27.50 o 7 8 0 36.78 64.53 12.36 o 8 8 0 274.10 293.19 16.92 o 9 8 0 17.82 43.62 14.60 o 10 8 0 52.72 88.87 23.87 o 1 9 0 14640.08 15005.91 114.44 o 2 9 0 2936.28 2984.31 29.47 o 3 9 0 253.86 261.06 8.45 o 4 9 0 11038.37 11068.06 95.67 o 5 9 0 1758.68 1728.41 25.28 o 6 9 0 3818.58 3660.12 39.33 o 7 9 0 253.77 269.62 16.24 o 8 9 0 344.72 323.61 21.05 o 9 9 0 139.64 126.25 19.03 o 10 9 0 155.74 175.69 19.39 o 0 10 0 18122.98 18914.41 203.00 o 1 10 0 10835.81 10977.54 85.43 o 2 10 0 1192.29 1273.11 14.97 o 3 10 0 9.65 43.39 12.39 o 4 10 0 86.10 108.81 10.85 o 5 10 0 3220.41 3257.80 35.15 o 6 10 0 4206.29 4142.06 53.88 o 7 10 0 248.43 280.56 15.00 o 8 10 0 133.66 119.02 17.57 o 9 10 0 65.80 34.78 13.13 o 10 10 0 1.26 -11.33 20.31 o 1 11 0 287.69 305.38 7.96 o 2 11 0 2199.63 2101.01 21.06 o 3 11 0 13941.37 13279.95 128.75 o 4 11 0 526.03 540.41 14.68 o 5 11 0 1980.72 1899.85 24.99 o 6 11 0 4.32 11.35 8.36 o 7 11 0 194.62 186.26 12.73 o 8 11 0 56.07 66.96 12.72 o 9 11 0 239.60 257.00 16.98 o 10 11 0 76.44 54.63 15.20 o 0 12 0 4885.05 5011.06 60.23 o 1 12 0 7195.54 7496.87 60.98 o 2 12 0 4049.91 4102.78 36.27 o 3 12 0 363.31 340.80 12.41 o 4 12 0 2724.37 2631.37 34.28 o 5 12 0 372.52 369.45 19.67 o 6 12 0 1143.92 1088.85 20.22 o 7 12 0 561.66 584.40 21.44 o 8 12 0 2.67 6.82 11.51 o 9 12 0 210.70 247.55 17.26 o 10 12 0 74.13 108.52 16.52 o 1 13 0 1412.17 1343.78 16.54 o 2 13 0 2372.82 2394.50 30.44 o 3 13 0 5950.70 5899.72 63.57 o 4 13 0 1835.30 1763.79 32.87 o 5 13 0 283.95 279.05 13.22 o 6 13 0 782.57 759.27 17.90 o 7 13 0 781.71 777.22 20.79 o 8 13 0 57.44 83.32 13.62 o 9 13 0 46.71 64.23 15.06 o 0 14 0 13984.01 13778.88 152.77 o 1 14 0 1381.04 1334.07 17.15 o 2 14 0 664.54 637.81 12.11 o 3 14 0 48.65 52.95 9.11 o 4 14 0 1603.40 1567.06 29.08 o 5 14 0 1891.80 1858.45 30.02 o 6 14 0 516.27 542.67 19.95 o 7 14 0 65.14 88.61 13.06 o 8 14 0 314.64 323.88 17.27 o 9 14 0 13.19 -1.05 17.94 o 1 15 0 202.96 198.70 12.72 o 2 15 0 3486.63 3384.54 81.22 o 3 15 0 4618.18 4566.90 46.78 o 4 15 0 1389.70 1359.86 24.78 o 5 15 0 18.60 22.87 10.42 o 6 15 0 505.56 475.58 18.14 o 7 15 0 47.85 50.27 15.62 o 8 15 0 124.17 138.65 18.32 o 9 15 0 55.92 51.51 18.22 o 0 16 0 387.54 385.06 15.00 o 1 16 0 2570.45 2572.29 27.37 o 2 16 0 1651.11 1617.81 23.31 o 3 16 0 823.95 819.88 19.54 o 4 16 0 580.59 561.37 25.63 o 5 16 0 539.13 524.76 21.70 o 6 16 0 119.37 128.53 13.79 o 7 16 0 724.00 715.27 34.08 o 8 16 0 83.98 110.06 23.32 o 9 16 0 123.95 173.56 26.52 o 1 17 0 3.44 3.66 6.98 o 2 17 0 638.00 620.12 16.15 o 3 17 0 1987.54 1957.76 30.94 o 4 17 0 13.53 10.24 10.88 o 5 17 0 18.25 10.70 11.71 o 6 17 0 91.48 115.53 17.69 o 7 17 0 1.54 -2.84 19.92 o 8 17 0 107.25 122.75 24.71 o 0 18 0 7109.06 7226.74 126.17 o 1 18 0 661.24 662.14 16.84 o 2 18 0 627.25 621.50 19.49 o 3 18 0 209.04 207.94 13.42 o 4 18 0 387.35 332.22 18.83 o 5 18 0 1233.48 1171.20 42.41 o 6 18 0 1409.83 1416.15 44.51 o 7 18 0 3.24 -3.87 19.92 o 8 18 0 249.35 236.99 27.37 o 1 19 0 1024.79 1050.64 25.63 o 2 19 0 946.19 898.30 19.57 o 3 19 0 531.09 536.57 19.20 o 4 19 0 296.74 338.35 19.50 o 5 19 0 68.99 69.97 16.16 o 6 19 0 116.28 63.17 20.83 o 7 19 0 465.98 403.70 29.96 o 0 20 0 385.68 460.96 20.01 o 1 20 0 916.81 947.94 20.59 o 2 20 0 133.09 134.39 15.49 o 3 20 0 49.04 32.35 14.85 o 4 20 0 429.38 443.89 33.36 o 5 20 0 52.90 34.55 19.09 o 6 20 0 113.10 138.68 34.40 o 7 20 0 247.80 235.29 27.04 o 1 21 0 595.28 636.85 21.38 o 2 21 0 1394.36 1399.06 45.57 o 3 21 0 2251.45 2260.34 64.48 o 4 21 0 85.82 105.26 17.32 o 5 21 0 107.91 138.44 20.18 o 6 21 0 8.89 9.82 22.52 o 0 22 0 1174.94 1187.11 53.95 o 1 22 0 579.88 613.02 21.30 o 2 22 0 0.65 2.36 15.55 o 3 22 0 36.29 34.10 16.64 o 4 22 0 57.23 24.04 17.74 o 5 22 0 508.18 497.00 34.29 o 6 22 0 201.23 248.40 28.29 o 1 23 0 1626.95 1626.98 47.67 o 2 23 0 163.73 159.13 18.49 o 3 23 0 46.62 48.29 17.05 o 4 23 0 384.56 416.35 33.39 o 5 23 0 232.31 271.41 27.98 o 0 24 0 916.08 907.90 50.36 o 1 24 0 72.02 41.14 28.43 o 2 24 0 12.27 20.17 21.79 o 3 24 0 8.14 48.23 24.08 o 4 24 0 46.43 63.20 19.77 o 1 25 0 79.86 79.13 35.25 o 2 25 0 392.41 410.93 41.74 o 3 25 0 981.08 1098.42 60.65 o 0 26 0 121.45 93.73 37.22 o 1 26 0 259.79 179.34 36.79 o -11 1 1 179.76 186.56 26.74 o -10 1 1 775.16 709.99 33.62 o -9 1 1 126.24 99.23 21.00 o -8 1 1 6404.67 6160.75 98.14 o -7 1 1 797.03 798.10 15.62 o -6 1 1 7969.35 7788.96 76.63 o -5 1 1 1476.70 1464.59 22.90 o -4 1 1 1796.63 1775.52 31.35 o -3 1 1 6516.00 6694.78 93.04 o -2 1 1 2572.29 2665.26 38.57 o -1 1 1 5995.00 5996.70 108.28 o 0 1 1 29763.28 28427.79 637.77 o 1 1 1 5403.94 5562.46 155.44 o 2 1 1 2179.62 2135.59 26.82 o 3 1 1 1123.33 1110.67 12.77 o 4 1 1 362.11 327.79 7.63 o 5 1 1 255.23 225.71 10.45 o 6 1 1 22.83 23.20 6.07 o 7 1 1 1523.36 1548.10 38.50 o 8 1 1 417.64 428.48 24.32 o 9 1 1 1181.38 1130.91 84.29 o 10 1 1 1.07 -1.76 21.47 o 11 1 1 169.29 149.39 27.97 o -11 2 1 34.93 45.82 23.31 o -10 2 1 316.84 257.73 25.09 o -9 2 1 723.02 581.12 47.46 o -8 2 1 1040.64 1062.58 24.02 o -7 2 1 1286.17 1247.94 24.48 o -6 2 1 2279.98 2377.77 34.25 o -5 2 1 2849.55 2935.33 38.50 o -4 2 1 2112.95 2101.99 28.14 o -3 2 1 1658.05 1751.88 29.00 o -2 2 1 13964.72 14003.59 195.00 o -1 2 1 605.93 543.84 13.83 o 0 2 1 2442.58 2564.33 36.39 o 1 2 1 1615.95 1780.67 27.12 o 2 2 1 21130.89 22133.39 210.39 o 3 2 1 1587.28 1715.32 20.37 o 4 2 1 48.44 41.52 5.06 o 5 2 1 350.22 338.10 10.53 o 6 2 1 81.31 90.02 9.28 o 7 2 1 17.76 7.18 9.11 o 8 2 1 54.25 52.53 17.53 o 9 2 1 2.39 10.28 21.60 o 10 2 1 16.54 11.68 20.46 o 11 2 1 2.50 21.11 24.25 o -11 3 1 25.25 53.63 23.03 o -10 3 1 243.49 287.33 25.12 o -9 3 1 6.39 23.02 28.68 o -8 3 1 1295.45 1273.40 26.72 o -7 3 1 76.63 69.26 10.28 o -6 3 1 3552.42 3541.65 46.63 o -5 3 1 258.98 276.61 11.03 o -4 3 1 1603.85 1557.83 22.92 o -3 3 1 754.77 764.74 13.12 o -2 3 1 15719.41 16101.14 147.76 o -1 3 1 300.74 315.22 6.89 o 0 3 1 2319.15 2431.81 27.14 o 1 3 1 638.77 697.95 13.57 o 2 3 1 54828.38 54545.16 916.73 o 3 3 1 1163.10 1209.75 16.19 o 4 3 1 32.32 29.06 5.18 o 5 3 1 3363.64 3308.99 37.84 o 6 3 1 3.41 1.91 6.84 o 7 3 1 1370.63 1383.84 26.97 o 8 3 1 84.14 81.84 17.76 o 9 3 1 293.50 286.94 25.10 o 10 3 1 0.04 -0.35 20.59 o 11 3 1 187.61 180.20 27.90 o -11 4 1 433.48 378.84 46.05 o -10 4 1 375.34 333.81 25.85 o -9 4 1 755.49 734.72 30.68 o -8 4 1 141.04 131.43 18.44 o -7 4 1 457.96 441.26 25.14 o -6 4 1 1311.60 1340.01 31.83 o -5 4 1 1371.90 1338.32 22.51 o -4 4 1 238.46 221.54 9.88 o -3 4 1 2579.83 2706.92 28.11 o -2 4 1 51.81 42.86 3.01 o -1 4 1 5563.82 5823.30 63.99 o 0 4 1 21654.75 21439.88 197.31 o 1 4 1 2902.69 2911.07 29.85 o 2 4 1 28466.01 29231.02 268.73 o 3 4 1 453.38 450.35 19.17 o 4 4 1 1740.01 1769.31 22.94 o 5 4 1 253.62 248.84 11.78 o 6 4 1 322.67 318.15 11.77 o 7 4 1 496.34 484.17 18.07 o 8 4 1 37.30 24.70 16.92 o 9 4 1 42.42 31.07 19.49 o 10 4 1 246.53 257.28 26.44 o 11 4 1 8.39 27.26 44.26 o -11 5 1 0.98 65.57 25.18 o -10 5 1 106.91 79.95 22.41 o -9 5 1 35.09 12.95 12.98 o -8 5 1 28.00 16.70 12.50 o -7 5 1 252.09 253.23 13.81 o -6 5 1 96.33 93.70 13.21 o -5 5 1 539.12 597.73 14.70 o -4 5 1 3358.52 3363.51 31.98 o -3 5 1 265.45 247.42 6.24 o -2 5 1 7888.27 8101.00 88.86 o -1 5 1 6239.23 6475.52 71.52 o 0 5 1 8191.02 8384.49 70.11 o 1 5 1 5003.55 5065.45 48.70 o 2 5 1 7163.07 7703.51 107.31 o 3 5 1 1325.92 1311.56 20.63 o 4 5 1 1760.71 1779.03 23.41 o 5 5 1 227.25 212.58 9.36 o 6 5 1 23.58 18.67 8.81 o 7 5 1 585.51 574.64 19.01 o 8 5 1 71.66 61.55 12.68 o 9 5 1 87.40 84.34 21.32 o 10 5 1 111.20 96.76 23.51 o 11 5 1 28.80 51.14 26.03 o -11 6 1 637.48 609.50 42.81 o -10 6 1 16.33 12.68 22.15 o -9 6 1 1125.95 1117.75 30.15 o -8 6 1 0.29 8.61 12.05 o -7 6 1 1743.25 1702.65 30.61 o -6 6 1 23.19 18.34 6.97 o -5 6 1 2329.60 2279.64 27.82 o -4 6 1 531.68 520.07 12.11 o -3 6 1 1789.52 1652.34 19.60 o -2 6 1 15.19 17.64 2.83 o -1 6 1 405.35 437.61 6.57 o 0 6 1 2068.28 2137.28 20.40 o 1 6 1 753.18 834.43 10.61 o 2 6 1 803.66 780.98 12.43 o 3 6 1 3877.96 4065.05 49.76 o 4 6 1 9990.22 10100.74 99.09 o 5 6 1 1546.53 1592.37 23.67 o 6 6 1 1596.04 1561.29 29.53 o 7 6 1 108.80 110.93 10.87 o 8 6 1 705.21 741.27 22.98 o 9 6 1 0.99 0.87 18.14 o 10 6 1 5.76 29.38 22.24 o -11 7 1 1.10 8.88 17.76 o -10 7 1 394.00 408.41 41.78 o -9 7 1 468.36 512.18 27.68 o -8 7 1 23.52 23.49 11.86 o -7 7 1 1.69 -7.38 10.43 o -6 7 1 120.90 159.67 15.31 o -5 7 1 1024.55 1103.52 18.39 o -4 7 1 3277.20 3381.76 32.55 o -3 7 1 10.35 15.54 4.08 o -2 7 1 517.04 584.29 9.94 o -1 7 1 6675.53 6628.89 52.20 o 0 7 1 267.64 250.53 5.18 o 1 7 1 1108.16 1121.15 22.11 o 2 7 1 46.71 84.57 11.24 o 3 7 1 17.31 34.65 17.16 o 4 7 1 2991.10 3137.90 36.54 o 5 7 1 78.30 88.10 8.39 o 6 7 1 103.42 104.35 9.76 o 7 7 1 75.73 49.14 10.52 o 8 7 1 227.44 238.35 18.02 o 9 7 1 0.66 30.46 20.10 o 10 7 1 144.23 152.81 24.62 o -11 8 1 503.03 524.64 36.62 o -10 8 1 6.98 3.11 16.30 o -9 8 1 657.98 664.01 21.39 o -8 8 1 45.74 42.48 11.40 o -7 8 1 1035.21 995.06 30.30 o -6 8 1 435.76 438.97 14.46 o -5 8 1 3522.99 3381.46 33.86 o -4 8 1 1219.98 1224.02 15.67 o -3 8 1 1354.07 1307.39 17.80 o -2 8 1 902.84 882.38 11.89 o -1 8 1 148.77 142.78 4.65 o 0 8 1 3405.08 3516.98 55.43 o 1 8 1 526.85 495.86 8.63 o 2 8 1 250.56 226.19 6.29 o 3 8 1 530.73 545.79 14.29 o 4 8 1 10851.23 10682.96 105.29 o 5 8 1 1905.24 1814.31 26.32 o 6 8 1 2363.80 2245.02 32.06 o 7 8 1 292.53 294.91 14.01 o 8 8 1 338.91 365.40 18.64 o 9 8 1 40.35 70.79 39.31 o 10 8 1 70.32 46.30 22.42 o -10 9 1 5.76 -1.29 13.78 o -9 9 1 21.10 14.90 12.35 o -8 9 1 11.23 6.36 10.87 o -7 9 1 207.45 203.75 12.26 o -6 9 1 701.07 732.15 17.44 o -5 9 1 234.93 245.58 10.27 o -4 9 1 2124.48 2190.60 26.60 o -3 9 1 828.72 911.63 13.14 o -2 9 1 782.51 853.02 13.32 o -1 9 1 830.54 897.25 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