#------------------------------------------------------------------------------ #$Date: 2009-09-11 11:49:26 +0300 (Fri, 11 Sep 2009) $ #$Revision: 819 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2222852.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_2222852_Fobs loop_ _publ_author_name 'Zheng, Chang-Zheng' 'Ji, Chang-You' 'Chang, Xiu-Li' 'Zhang, Chao-Hua' _publ_section_title ; {N'-[(E)-(5-Bromo-2-oxidophenyl)(phenyl)methylene]benzohydrazidato}pyridinenickel(II) ; _journal_coeditor_code RK2149 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m965 _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 108.597 _cell_angle_gamma 90.000 _cell_length_a 22.6375 _cell_length_b 10.6278 _cell_length_c 19.3019 _exptl_crystal_F_000 2144.00 _reflns_d_resolution_high 0.8393 _[local]_cod_data_source_file rk2149Isup2.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 506.60 _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 5459.23 -4.95 3.30 o 2 0 0 58768.50 57632.54 1501.91 o 4 0 0 1013.45 1091.66 51.83 o 5 0 0 1377.23 1366.18 70.67 o 6 0 0 142841.09 132852.84 2477.96 o 7 0 0 15522.90 13515.20 309.89 o 8 0 0 10931.72 10511.96 262.28 o 9 0 0 8544.80 8638.41 235.24 o 10 0 0 28731.74 28596.80 627.49 o 11 0 0 912.06 861.82 111.23 o 12 0 0 11188.87 11042.05 307.44 o 13 0 0 15561.79 15234.96 596.42 o 14 0 0 1106.58 1113.53 160.83 o 15 0 0 267.69 213.36 119.88 o 16 0 0 731.98 803.94 160.83 o 17 0 0 12.65 -153.85 102.57 o 18 0 0 479.09 368.71 150.93 o 19 0 0 5615.91 6298.27 369.29 o 20 0 0 652.38 747.57 183.38 o 21 0 0 536.31 291.44 167.71 o 22 0 0 4.36 -187.50 145.71 o 23 0 0 2050.44 1817.96 269.45 o 24 0 0 59.54 2.47 171.29 o 25 0 0 308.85 286.77 214.18 o 1 1 0 2158.86 1676.10 41.85 o 2 1 0 1580.36 1881.32 80.00 o 3 1 0 1947.27 1935.11 59.21 o 4 1 0 24945.96 28939.12 459.40 o 5 1 0 8294.67 7760.97 182.72 o 6 1 0 17457.28 17021.64 296.16 o 7 1 0 7821.07 8110.42 245.72 o 8 1 0 11899.45 11756.24 232.01 o 9 1 0 1617.17 1407.62 71.54 o 10 1 0 2316.05 2863.57 107.83 o 11 1 0 3594.84 3856.25 155.39 o 12 1 0 4180.49 4264.26 141.13 o 13 1 0 1481.62 1585.15 95.70 o 14 1 0 7750.50 7618.05 291.20 o 15 1 0 4.97 12.06 76.20 o 16 1 0 71.52 34.25 67.79 o 17 1 0 323.23 384.60 87.39 o 18 1 0 1.03 -101.32 75.59 o 19 1 0 3073.73 3033.23 158.82 o 20 1 0 368.15 417.95 118.48 o 21 1 0 666.83 605.73 136.07 o 22 1 0 0.02 -5.59 115.19 o 23 1 0 17.27 165.68 123.26 o 24 1 0 6.29 68.24 125.02 o 25 1 0 251.23 353.98 158.13 o 0 2 0 10.35 29.69 18.97 o 1 2 0 16418.30 16275.28 259.17 o 2 2 0 470.79 422.89 24.08 o 3 2 0 135.87 212.86 21.92 o 4 2 0 8774.19 8922.93 171.03 o 5 2 0 24756.28 25756.35 441.27 o 6 2 0 1965.43 2010.04 68.63 o 7 2 0 11060.54 10304.90 201.83 o 8 2 0 15391.10 15447.21 286.45 o 9 2 0 6968.38 7676.26 174.81 o 10 2 0 1666.20 1714.40 84.41 o 11 2 0 10833.89 10653.29 387.39 o 12 2 0 5199.11 4728.26 147.58 o 13 2 0 97.53 106.59 56.07 o 14 2 0 6915.38 6987.67 199.47 o 15 2 0 386.63 303.63 74.42 o 16 2 0 487.55 483.01 86.48 o 17 2 0 992.86 1054.87 105.27 o 18 2 0 253.06 268.63 104.92 o 19 2 0 120.13 28.82 84.21 o 20 2 0 418.19 509.16 109.57 o 21 2 0 303.56 211.10 116.08 o 22 2 0 154.19 -47.30 116.00 o 23 2 0 379.68 306.43 133.34 o 24 2 0 41.62 146.42 135.44 o 25 2 0 40.65 82.30 134.94 o 1 3 0 11818.78 13649.64 182.40 o 2 3 0 9482.55 9371.12 168.08 o 3 3 0 9780.10 9312.43 149.03 o 4 3 0 18214.52 17305.74 295.80 o 5 3 0 15784.09 16063.87 281.63 o 6 3 0 50.16 227.33 53.13 o 7 3 0 699.97 683.71 48.33 o 8 3 0 7203.37 7681.98 170.59 o 9 3 0 7894.27 7105.91 202.40 o 10 3 0 37.36 115.39 43.19 o 11 3 0 2970.95 2983.96 200.47 o 12 3 0 62.19 42.61 49.99 o 13 3 0 254.10 341.42 82.32 o 14 3 0 3581.06 3840.98 146.88 o 15 3 0 10682.70 9987.36 359.91 o 16 3 0 61.33 179.15 74.75 o 17 3 0 0.11 10.25 74.38 o 18 3 0 5490.78 5866.54 206.07 o 19 3 0 832.58 758.98 111.37 o 20 3 0 302.82 355.51 100.25 o 21 3 0 53.18 65.92 97.31 o 22 3 0 803.71 591.46 118.92 o 23 3 0 7.41 3.00 107.33 o 24 3 0 982.18 1125.67 146.52 o 0 4 0 3519.44 4096.10 120.37 o 1 4 0 8477.49 8095.03 125.11 o 2 4 0 184.71 218.73 26.87 o 3 4 0 647.23 874.61 40.45 o 4 4 0 24672.06 25893.02 374.02 o 5 4 0 40.80 95.47 25.10 o 6 4 0 14927.61 14840.51 233.64 o 7 4 0 1161.32 883.63 61.20 o 8 4 0 117.59 173.89 33.21 o 9 4 0 537.30 551.34 70.66 o 10 4 0 3248.53 3164.99 148.21 o 11 4 0 655.05 575.51 64.75 o 12 4 0 3738.02 3666.72 130.11 o 13 4 0 30.20 58.13 56.16 o 14 4 0 1256.21 1334.66 96.48 o 15 4 0 0.40 20.15 60.24 o 16 4 0 2.11 -39.81 66.33 o 17 4 0 81.49 94.37 112.36 o 18 4 0 1649.48 1596.47 124.32 o 19 4 0 145.85 18.08 72.54 o 20 4 0 5.40 44.83 81.20 o 21 4 0 88.09 7.54 96.45 o 22 4 0 0.25 -85.74 88.82 o 23 4 0 18.24 40.48 109.13 o 24 4 0 6.24 62.29 115.16 o 1 5 0 22792.41 23028.91 306.81 o 2 5 0 3526.49 4221.90 97.54 o 3 5 0 13767.28 14646.75 236.41 o 4 5 0 417.87 385.87 41.09 o 5 5 0 21206.91 20951.19 290.93 o 6 5 0 830.36 792.06 47.10 o 7 5 0 4607.06 5038.49 132.09 o 8 5 0 4275.61 4325.24 104.31 o 9 5 0 4.63 10.81 32.73 o 10 5 0 497.47 557.07 100.07 o 11 5 0 6698.49 6564.92 175.27 o 12 5 0 471.92 513.63 70.86 o 13 5 0 383.60 381.73 71.85 o 14 5 0 1323.81 1279.70 98.34 o 15 5 0 201.00 176.53 72.10 o 16 5 0 590.58 483.05 76.47 o 17 5 0 463.40 382.13 79.28 o 18 5 0 2251.91 1892.06 115.48 o 19 5 0 516.60 587.77 90.67 o 20 5 0 196.43 286.89 103.49 o 21 5 0 7.38 123.66 109.89 o 22 5 0 8.20 21.14 132.34 o 23 5 0 2.49 -134.93 103.11 o 0 6 0 1820.39 1866.37 80.32 o 1 6 0 1479.38 1657.26 58.07 o 2 6 0 129.98 112.26 34.75 o 3 6 0 4446.41 4070.00 102.11 o 4 6 0 824.89 856.50 48.93 o 5 6 0 518.24 571.01 43.91 o 6 6 0 5241.29 5337.92 113.80 o 7 6 0 10.73 -8.64 32.61 o 8 6 0 503.23 485.40 63.78 o 9 6 0 3913.60 3621.83 116.69 o 10 6 0 4950.92 5067.61 254.36 o 11 6 0 1991.06 1869.77 90.95 o 12 6 0 560.83 415.67 63.51 o 13 6 0 661.45 724.52 75.78 o 14 6 0 283.18 323.77 67.07 o 15 6 0 773.98 662.74 79.95 o 16 6 0 13.14 -15.04 62.30 o 17 6 0 59.15 -88.49 63.41 o 18 6 0 270.57 456.61 106.59 o 19 6 0 453.20 608.69 125.96 o 20 6 0 857.44 825.25 128.52 o 21 6 0 1.26 7.60 105.20 o 22 6 0 206.49 -61.87 106.11 o 1 7 0 593.95 605.83 54.43 o 2 7 0 3237.53 3372.23 105.49 o 3 7 0 8203.69 8613.49 173.56 o 4 7 0 10198.39 9959.90 175.30 o 5 7 0 2208.80 2117.56 76.85 o 6 7 0 42.63 39.26 38.10 o 7 7 0 493.80 629.23 52.65 o 8 7 0 951.51 978.91 71.11 o 9 7 0 881.19 886.77 108.40 o 10 7 0 5328.05 5521.72 177.57 o 11 7 0 303.72 332.33 79.99 o 12 7 0 199.40 222.48 81.37 o 13 7 0 658.41 602.20 113.62 o 14 7 0 66.05 72.10 80.35 o 15 7 0 88.55 297.43 95.14 o 16 7 0 1482.11 1711.33 150.01 o 17 7 0 4.52 31.05 95.02 o 18 7 0 272.96 141.64 130.06 o 19 7 0 5.71 -149.81 99.88 o 20 7 0 161.26 375.78 121.56 o 21 7 0 30.32 21.51 111.48 o 0 8 0 4969.06 4545.37 142.66 o 1 8 0 16.35 19.97 37.86 o 2 8 0 1522.56 1569.68 127.99 o 3 8 0 10.32 54.22 54.95 o 4 8 0 4055.59 4185.76 134.82 o 5 8 0 84.13 137.80 73.62 o 6 8 0 4009.88 4024.49 131.08 o 7 8 0 184.14 197.58 72.75 o 8 8 0 555.41 570.82 88.45 o 9 8 0 323.77 266.74 82.46 o 10 8 0 4328.04 4432.45 181.12 o 11 8 0 161.63 144.25 80.44 o 12 8 0 258.10 213.50 89.69 o 13 8 0 306.93 148.61 88.32 o 14 8 0 17.47 -31.97 80.37 o 15 8 0 0.09 -121.73 89.49 o 16 8 0 1134.09 1050.61 132.67 o 17 8 0 983.34 867.80 147.51 o 18 8 0 22.77 44.77 112.32 o 19 8 0 185.92 61.44 115.12 o 1 9 0 617.37 626.04 113.28 o 2 9 0 2164.08 2826.97 176.70 o 3 9 0 2991.42 2843.68 176.35 o 4 9 0 4883.43 4899.66 240.69 o 5 9 0 176.66 225.49 79.25 o 6 9 0 1853.46 1804.96 124.78 o 7 9 0 7.39 -50.80 71.19 o 8 9 0 122.41 199.21 84.80 o 9 9 0 1789.57 1962.01 136.04 o 10 9 0 536.92 518.32 120.60 o 11 9 0 869.74 830.47 162.30 o 12 9 0 63.99 207.11 95.40 o 13 9 0 49.01 93.67 94.57 o 14 9 0 242.45 261.86 134.97 o 15 9 0 740.68 865.54 129.89 o 16 9 0 42.29 -11.47 105.54 o 17 9 0 528.98 455.33 130.77 o 0 10 0 339.21 418.21 172.66 o 1 10 0 336.35 226.27 104.36 o 2 10 0 241.53 336.15 105.82 o 3 10 0 107.59 230.87 103.96 o 4 10 0 964.04 1187.01 117.51 o 5 10 0 154.12 18.98 104.47 o 6 10 0 24.30 -17.57 110.28 o 7 10 0 462.91 400.34 133.62 o 8 10 0 244.52 252.17 120.08 o 9 10 0 462.16 529.46 142.60 o 10 10 0 224.66 267.75 183.11 o 11 10 0 41.14 27.59 124.03 o 12 10 0 74.07 163.19 131.43 o 13 10 0 38.28 23.17 239.61 o 14 10 0 63.98 -20.24 215.83 o 15 10 0 90.93 3.14 129.78 o 1 11 0 1568.32 1533.90 170.70 o 2 11 0 45.97 76.21 126.20 o 3 11 0 123.98 341.88 101.40 o 4 11 0 1047.83 997.66 179.13 o 5 11 0 489.44 500.69 145.37 o 6 11 0 26.22 -52.50 204.69 o 7 11 0 59.15 -56.14 114.87 o 8 11 0 414.70 551.24 155.32 o 9 11 0 118.33 138.34 136.46 o 10 11 0 45.10 67.24 142.60 o 11 11 0 1212.97 1113.39 212.11 o 12 11 0 30.22 -19.88 143.13 o 0 12 0 1123.91 1219.95 241.12 o 1 12 0 709.95 649.14 150.98 o 2 12 0 298.38 218.61 131.40 o 3 12 0 5.07 93.62 131.81 o 4 12 0 476.88 401.88 148.54 o 5 12 0 88.46 53.15 132.63 o 6 12 0 3.38 -192.19 133.23 o 7 12 0 40.80 178.92 149.06 o 8 12 0 208.39 224.28 160.99 o -25 1 1 41.71 112.61 205.12 o -24 1 1 727.45 794.25 156.68 o -23 1 1 752.69 854.10 154.08 o -22 1 1 13.40 -16.83 105.83 o -21 1 1 97.12 108.52 110.13 o -20 1 1 1970.06 2221.95 145.99 o -19 1 1 118.07 70.12 86.56 o -18 1 1 1601.70 1539.89 137.92 o -17 1 1 965.47 1013.25 103.18 o -16 1 1 366.87 330.64 95.03 o -15 1 1 1854.77 1788.88 107.93 o -14 1 1 13634.65 13326.70 296.11 o -13 1 1 41.26 42.24 53.59 o -12 1 1 107.11 136.54 53.05 o -11 1 1 21.16 78.22 55.63 o -10 1 1 10251.42 9543.81 221.60 o -9 1 1 4.50 50.08 36.08 o -8 1 1 3119.70 2814.00 90.06 o -7 1 1 19.11 54.41 34.61 o -6 1 1 8921.41 8751.30 170.20 o -5 1 1 143527.03 151005.42 2273.10 o -4 1 1 382.90 263.43 50.23 o -3 1 1 5198.14 5628.05 136.94 o -2 1 1 28252.58 32580.82 499.00 o -1 1 1 7479.64 7137.49 204.86 o 0 1 1 74724.88 78085.16 1442.24 o 1 1 1 233.18 215.47 16.43 o 2 1 1 13579.14 13213.51 261.68 o 3 1 1 1709.77 1472.77 54.07 o 4 1 1 667.16 705.07 36.02 o 5 1 1 2947.49 2532.66 81.74 o 6 1 1 368.02 418.37 38.49 o 7 1 1 6589.08 6713.13 151.28 o 8 1 1 544.43 478.09 65.40 o 9 1 1 16595.88 16395.60 377.00 o 10 1 1 6841.65 7135.91 219.70 o 11 1 1 353.03 509.48 102.26 o 12 1 1 41.19 3.27 50.02 o 13 1 1 9120.25 9673.52 287.73 o 14 1 1 457.82 445.61 76.31 o 15 1 1 4764.27 4612.50 166.51 o 16 1 1 1629.67 1422.39 127.45 o 17 1 1 52.86 13.25 73.58 o 18 1 1 1412.78 1503.78 151.70 o 19 1 1 2573.38 2920.19 311.94 o 20 1 1 301.96 408.53 121.89 o 21 1 1 187.27 14.07 107.80 o 22 1 1 16.88 42.19 115.54 o 23 1 1 295.49 287.75 132.73 o 24 1 1 78.12 11.05 131.08 o 25 1 1 274.93 430.96 158.14 o -25 2 1 345.56 438.75 220.24 o -24 2 1 9.66 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4114.34 4422.19 119.76 o 9 2 1 535.42 421.55 51.46 o 10 2 1 6976.64 6820.96 171.40 o 11 2 1 837.04 685.56 68.56 o 12 2 1 339.67 403.21 68.79 o 13 2 1 2329.13 2425.28 157.79 o 14 2 1 8162.23 8046.80 260.19 o 15 2 1 422.22 432.99 79.52 o 16 2 1 2069.05 1966.85 123.93 o 17 2 1 1554.98 1541.56 102.22 o 18 2 1 1137.11 1205.77 138.27 o 19 2 1 448.00 653.12 115.12 o 20 2 1 36.93 15.59 90.99 o 21 2 1 154.51 228.06 101.18 o 22 2 1 130.58 174.99 128.24 o 23 2 1 403.82 308.37 174.86 o 24 2 1 64.43 158.79 133.29 o -25 3 1 68.56 202.51 113.99 o -24 3 1 329.34 405.86 130.92 o -23 3 1 0.37 109.73 118.46 o -22 3 1 129.20 139.91 101.72 o -21 3 1 233.23 268.94 103.57 o -20 3 1 0.70 127.64 88.65 o -19 3 1 1098.77 1020.76 115.39 o -18 3 1 440.50 338.25 88.93 o -17 3 1 194.25 169.80 79.85 o -16 3 1 183.13 161.13 71.05 o -15 3 1 326.69 473.90 76.32 o -14 3 1 3451.05 3657.13 138.94 o -13 3 1 1284.69 1329.00 88.02 o -12 3 1 2091.07 2126.90 126.29 o -11 3 1 470.07 468.61 51.26 o -10 3 1 357.41 527.13 41.17 o 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3 1 0.54 -36.36 112.83 o -24 4 1 230.78 145.60 116.30 o -23 4 1 400.94 615.45 124.86 o -22 4 1 289.91 170.63 104.64 o -21 4 1 7.01 2.25 92.32 o -20 4 1 1340.00 1479.75 136.99 o -19 4 1 2594.98 2477.04 172.17 o -18 4 1 4036.01 3958.53 200.44 o -17 4 1 848.12 801.19 95.38 o -16 4 1 521.18 441.81 82.64 o -15 4 1 6395.22 5943.61 221.84 o -14 4 1 424.31 352.23 76.99 o -13 4 1 548.90 725.38 79.73 o -12 4 1 9051.44 8983.13 243.23 o -11 4 1 5793.21 5135.97 179.39 o -10 4 1 16888.83 17212.14 275.72 o -9 4 1 23152.07 23333.29 361.81 o -8 4 1 421.59 459.92 39.45 o -7 4 1 10074.03 10679.78 203.72 o -6 4 1 1072.54 1184.54 48.72 o -5 4 1 63443.79 64057.93 1080.41 o -4 4 1 15710.84 16386.27 282.90 o -3 4 1 117.66 191.16 24.61 o -2 4 1 6733.02 7425.46 128.97 o -1 4 1 93.64 81.51 23.01 o 0 4 1 1085.32 1337.22 42.02 o 1 4 1 56454.95 57660.76 783.38 o 2 4 1 2810.29 2596.51 67.97 o 3 4 1 11227.30 11562.25 170.86 o 4 4 1 8441.75 8320.93 133.47 o 5 4 1 14175.22 15031.41 255.98 o 6 4 1 379.96 587.14 48.95 o 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103.89 o -7 2 22 5.59 -136.28 90.85 o -6 2 22 14.28 -64.79 102.69 o -5 2 22 17.11 -85.42 97.26 o -4 2 22 279.36 418.29 111.57 o -3 2 22 347.02 409.43 249.66 o -2 2 22 408.36 482.60 144.57 o -12 3 22 301.71 264.59 88.13 o -11 3 22 144.01 162.92 108.05 o -10 3 22 247.55 240.99 106.20 o -9 3 22 67.56 11.59 95.01 o -8 3 22 55.98 -67.25 101.58 o -7 3 22 1138.72 1303.54 140.78 o -6 3 22 177.19 173.13 108.67 o -5 3 22 712.96 393.54 113.70 o -4 3 22 9.51 -76.54 114.06 o