#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/44/2204483.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_2204483_Fobs loop_ _publ_author_name 'Ali, Hapipah M.' 'Khamis, Nur Ashikin' 'Yamin, Bohari M.' _publ_section_title ; {2'-[1-(5-Bromo-2-oxidophenyl)ethylidene]benzohydrazidato(2--)}tris(pyridine)nickel(II)] pyridine solvate ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1708 _journal_page_last m1709 _journal_volume 60 _journal_year 2004 _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 90.907 _cell_angle_gamma 90.000 _cell_length_a 12.5867 _cell_length_b 21.0367 _cell_length_c 12.7385 _exptl_crystal_F_000 1512.00 _reflns_d_resolution_high 0.8108 _[local]_cod_data_source_file cv6397Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' hapi81m in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 397.93 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+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 8008.30 9726.96 174.93 o 4 0 0 32904.28 35408.05 591.93 o 6 0 0 9343.12 10046.68 212.12 o 8 0 0 52.23 20.66 33.57 o 10 0 0 2.80 -7.58 43.39 o 12 0 0 0.25 54.06 51.48 o 14 0 0 121.87 113.81 52.17 o 1 1 0 5136.15 6009.54 75.17 o 2 1 0 2156.85 2506.64 29.51 o 3 1 0 79781.80 89856.06 730.52 o 4 1 0 69.14 91.44 11.59 o 5 1 0 8.00 18.16 16.40 o 6 1 0 4639.85 4655.51 87.84 o 7 1 0 4017.40 4008.53 85.46 o 8 1 0 10.08 -21.52 28.93 o 9 1 0 55.24 52.47 27.70 o 10 1 0 812.04 944.00 58.11 o 11 1 0 116.62 160.93 39.08 o 12 1 0 432.13 479.20 55.87 o 13 1 0 23.22 9.53 51.65 o 14 1 0 14.88 5.00 35.48 o 15 1 0 12.29 94.90 34.94 o 0 2 0 11016.85 12685.42 215.22 o 1 2 0 2209.60 2312.02 29.25 o 2 2 0 4114.40 4562.24 58.88 o 3 2 0 127.39 84.11 9.14 o 4 2 0 35570.48 39264.23 332.69 o 5 2 0 773.79 696.33 24.35 o 6 2 0 2169.52 2273.97 40.71 o 7 2 0 7.93 6.24 22.64 o 8 2 0 1702.85 1559.87 56.29 o 9 2 0 840.06 798.21 45.21 o 10 2 0 88.12 113.72 32.13 o 11 2 0 17.90 -28.52 29.30 o 12 2 0 91.83 90.25 36.54 o 13 2 0 128.00 175.31 52.43 o 14 2 0 241.29 177.16 39.93 o 15 2 0 2.94 37.16 36.16 o 1 3 0 5107.06 5634.39 79.42 o 2 3 0 9751.08 10105.45 92.33 o 3 3 0 10011.32 10977.68 103.20 o 4 3 0 6552.10 6966.96 74.58 o 5 3 0 67.88 89.68 12.93 o 6 3 0 275.40 301.12 18.70 o 7 3 0 2439.23 2719.82 58.32 o 8 3 0 2631.35 2625.46 60.85 o 9 3 0 208.45 243.59 33.38 o 10 3 0 21.32 -13.17 29.42 o 11 3 0 53.96 38.79 28.83 o 12 3 0 98.70 117.86 82.73 o 13 3 0 141.58 141.09 38.18 o 14 3 0 55.87 70.86 37.24 o 15 3 0 56.72 85.22 45.45 o 0 4 0 87527.12 96054.20 1563.85 o 1 4 0 2775.73 2788.07 31.22 o 2 4 0 3883.20 4336.09 46.56 o 3 4 0 1305.59 1453.42 28.31 o 4 4 0 337.78 421.81 15.67 o 5 4 0 9828.95 10166.52 105.48 o 6 4 0 1458.94 1485.69 32.94 o 7 4 0 129.69 107.95 16.45 o 8 4 0 1184.99 1256.93 43.16 o 9 4 0 991.05 1029.45 42.82 o 10 4 0 7.63 -15.71 27.81 o 11 4 0 63.40 79.06 32.89 o 12 4 0 9.34 15.09 29.53 o 13 4 0 9.72 64.36 36.50 o 14 4 0 168.67 195.11 41.94 o 15 4 0 1.68 56.47 35.38 o 1 5 0 30063.25 33485.25 317.22 o 2 5 0 404.85 372.33 11.84 o 3 5 0 1862.48 1730.24 27.55 o 4 5 0 556.76 590.34 17.84 o 5 5 0 13.99 6.86 11.62 o 6 5 0 5237.72 5437.81 70.23 o 7 5 0 20.45 6.87 15.23 o 8 5 0 753.59 773.51 36.45 o 9 5 0 32.60 16.53 24.31 o 10 5 0 474.17 548.32 43.90 o 11 5 0 163.46 167.33 36.12 o 12 5 0 1496.60 1407.53 67.62 o 13 5 0 192.03 211.14 41.82 o 14 5 0 32.33 18.99 47.09 o 15 5 0 26.44 107.56 39.88 o 0 6 0 4307.10 4331.55 92.97 o 1 6 0 1679.59 1730.14 25.21 o 2 6 0 5220.74 5426.77 58.08 o 3 6 0 618.25 608.57 16.71 o 4 6 0 4627.83 4752.08 57.71 o 5 6 0 1920.13 2024.36 36.16 o 6 6 0 5276.77 5246.53 68.92 o 7 6 0 448.32 484.89 31.46 o 8 6 0 3048.24 2794.29 105.10 o 9 6 0 528.54 459.75 34.07 o 10 6 0 62.73 41.35 31.97 o 11 6 0 0.90 10.33 30.73 o 12 6 0 29.37 14.88 34.05 o 13 6 0 48.57 80.73 36.38 o 14 6 0 64.55 87.25 40.03 o 15 6 0 3.39 36.06 50.79 o 1 7 0 25205.18 28221.07 241.67 o 2 7 0 9352.06 9967.89 96.81 o 3 7 0 2197.36 2032.15 31.61 o 4 7 0 234.58 206.49 13.26 o 5 7 0 2723.82 2799.25 44.06 o 6 7 0 1799.30 1876.74 37.73 o 7 7 0 204.95 246.50 19.72 o 8 7 0 18.82 25.67 18.18 o 9 7 0 461.38 431.69 38.30 o 10 7 0 79.11 81.21 27.19 o 11 7 0 84.01 141.07 47.58 o 12 7 0 711.22 813.72 142.99 o 13 7 0 62.38 21.28 35.91 o 14 7 0 7.55 14.41 35.16 o 0 8 0 599.46 534.16 20.97 o 1 8 0 2254.92 2145.53 31.92 o 2 8 0 289.52 256.35 13.15 o 3 8 0 1333.73 1346.93 25.69 o 4 8 0 657.14 611.79 19.27 o 5 8 0 1350.35 1372.82 29.65 o 6 8 0 1242.31 1172.04 29.86 o 7 8 0 1290.94 1319.31 34.01 o 8 8 0 4844.72 5025.78 114.34 o 9 8 0 272.87 291.17 29.60 o 10 8 0 57.43 61.95 29.14 o 11 8 0 14.69 -1.12 30.78 o 12 8 0 63.30 134.16 34.09 o 13 8 0 2.01 47.05 35.41 o 14 8 0 102.75 165.57 41.20 o 1 9 0 3620.52 3845.89 48.52 o 2 9 0 10972.83 11784.68 115.05 o 3 9 0 1130.85 1113.66 24.41 o 4 9 0 6161.06 6021.04 81.20 o 5 9 0 1268.67 1342.77 36.78 o 6 9 0 591.55 600.68 23.05 o 7 9 0 452.19 435.67 29.54 o 8 9 0 580.47 603.53 37.87 o 9 9 0 92.27 105.80 27.05 o 10 9 0 43.91 33.41 27.31 o 11 9 0 10.22 32.04 29.20 o 12 9 0 182.54 239.97 76.97 o 13 9 0 22.03 43.73 64.39 o 14 9 0 15.80 16.85 38.26 o 0 10 0 8359.63 8651.01 105.99 o 1 10 0 52.07 34.41 10.29 o 2 10 0 5434.90 5502.49 65.25 o 3 10 0 285.42 391.91 26.22 o 4 10 0 154.07 155.19 21.99 o 5 10 0 1721.50 1720.43 34.13 o 6 10 0 1335.40 1318.34 41.99 o 7 10 0 56.50 35.10 21.87 o 8 10 0 573.73 542.37 42.77 o 9 10 0 339.52 393.83 34.28 o 10 10 0 8.70 -0.53 28.72 o 11 10 0 176.67 116.78 34.80 o 12 10 0 11.81 36.62 36.53 o 13 10 0 36.37 73.57 39.71 o 14 10 0 31.66 59.23 99.09 o 1 11 0 3.31 3.02 10.20 o 2 11 0 322.02 377.62 16.33 o 3 11 0 579.94 559.76 19.88 o 4 11 0 3.52 28.67 11.90 o 5 11 0 66.49 62.92 19.26 o 6 11 0 4998.75 4979.38 86.27 o 7 11 0 198.99 209.21 26.73 o 8 11 0 916.14 830.66 40.70 o 9 11 0 37.83 26.66 26.40 o 10 11 0 558.26 571.29 39.95 o 11 11 0 40.23 83.16 30.52 o 12 11 0 557.84 650.42 50.35 o 13 11 0 9.12 -17.39 33.44 o 14 11 0 9.02 64.86 65.08 o 0 12 0 21277.46 21074.53 228.15 o 1 12 0 5399.08 5788.05 70.63 o 2 12 0 891.37 849.36 24.00 o 3 12 0 743.24 765.39 25.30 o 4 12 0 923.12 884.11 34.17 o 5 12 0 1554.80 1536.62 61.04 o 6 12 0 584.82 591.59 32.47 o 7 12 0 273.38 286.13 28.18 o 8 12 0 86.40 92.16 26.04 o 9 12 0 829.86 698.54 40.43 o 10 12 0 44.45 47.54 27.88 o 11 12 0 2.56 3.51 34.59 o 12 12 0 52.36 88.58 33.75 o 13 12 0 8.20 68.65 35.42 o 1 13 0 449.90 429.27 18.35 o 2 13 0 4218.29 4297.23 59.32 o 3 13 0 764.97 785.99 32.44 o 4 13 0 2258.46 2383.50 55.08 o 5 13 0 1412.47 1341.20 44.12 o 6 13 0 9.57 40.02 21.89 o 7 13 0 481.28 500.91 33.36 o 8 13 0 234.47 228.17 29.27 o 9 13 0 8.31 -2.47 27.65 o 10 13 0 98.22 145.00 36.37 o 11 13 0 116.12 88.22 30.55 o 12 13 0 3.91 44.14 31.58 o 13 13 0 87.17 100.01 32.01 o 0 14 0 960.36 959.46 63.41 o 1 14 0 10.25 13.70 10.92 o 2 14 0 681.98 649.14 29.12 o 3 14 0 420.23 377.65 41.42 o 4 14 0 3051.34 3019.73 64.89 o 5 14 0 229.76 183.53 24.34 o 6 14 0 592.85 489.42 62.72 o 7 14 0 344.15 326.69 30.30 o 8 14 0 1400.15 1342.48 78.39 o 9 14 0 48.75 29.18 41.25 o 10 14 0 96.83 123.90 31.09 o 11 14 0 24.60 64.65 30.97 o 12 14 0 73.45 108.30 63.02 o 13 14 0 0.55 -2.70 46.79 o 1 15 0 3132.85 2751.41 84.21 o 2 15 0 30.94 21.49 17.67 o 3 15 0 1940.23 1900.71 57.86 o 4 15 0 596.04 654.06 37.65 o 5 15 0 25.98 40.96 35.42 o 6 15 0 864.77 846.11 39.83 o 7 15 0 577.07 513.95 35.02 o 8 15 0 1.88 -13.29 32.82 o 9 15 0 5.14 47.77 26.21 o 10 15 0 205.83 259.85 46.14 o 11 15 0 0.94 -8.26 40.28 o 12 15 0 55.41 105.37 42.72 o 0 16 0 6548.05 6572.91 167.35 o 1 16 0 30.23 41.86 14.85 o 2 16 0 154.74 234.78 23.56 o 3 16 0 38.12 47.27 22.85 o 4 16 0 2185.40 1991.86 188.55 o 5 16 0 35.20 6.49 28.52 o 6 16 0 1342.35 1390.04 49.53 o 7 16 0 192.07 215.30 29.91 o 8 16 0 88.96 88.74 36.47 o 9 16 0 140.42 72.60 76.88 o 10 16 0 3.46 18.48 39.65 o 11 16 0 14.58 37.64 42.77 o 12 16 0 8.18 37.94 51.82 o 1 17 0 245.94 309.86 22.73 o 2 17 0 31.54 63.76 16.54 o 3 17 0 1881.99 1718.25 58.65 o 4 17 0 174.04 177.71 26.57 o 5 17 0 149.37 135.33 60.43 o 6 17 0 1019.82 921.13 57.91 o 7 17 0 157.72 187.26 40.71 o 8 17 0 200.75 201.22 46.13 o 9 17 0 1.42 -19.15 37.68 o 10 17 0 200.00 207.98 48.04 o 11 17 0 79.99 99.63 78.77 o 0 18 0 725.92 624.45 42.62 o 1 18 0 12.54 43.41 33.33 o 2 18 0 180.72 164.34 26.78 o 3 18 0 132.87 149.35 29.85 o 4 18 0 1.25 39.14 31.37 o 5 18 0 620.01 556.12 79.89 o 6 18 0 4.22 12.75 35.23 o 7 18 0 161.90 73.16 39.68 o 8 18 0 271.41 344.86 47.27 o 9 18 0 43.84 16.59 46.49 o 10 18 0 117.03 108.22 43.05 o 11 18 0 2.41 53.86 42.59 o 1 19 0 157.09 133.07 37.10 o 2 19 0 332.50 390.09 37.20 o 3 19 0 143.12 226.97 57.84 o 4 19 0 263.70 398.03 42.33 o 5 19 0 283.07 228.82 62.67 o 6 19 0 12.15 9.37 35.43 o 7 19 0 27.03 55.72 41.80 o 8 19 0 41.64 57.55 51.91 o 9 19 0 24.71 -13.67 53.55 o 10 19 0 4.23 73.01 43.51 o 0 20 0 12.32 20.49 44.42 o 1 20 0 26.33 31.68 37.36 o 2 20 0 96.94 80.46 31.35 o 3 20 0 4.07 -10.79 28.59 o 4 20 0 38.97 -30.82 49.76 o 5 20 0 2.56 -38.91 54.75 o 6 20 0 202.39 234.66 43.59 o 7 20 0 255.02 311.41 46.23 o 8 20 0 136.95 202.16 46.56 o 9 20 0 89.01 94.50 64.05 o 1 21 0 256.62 229.69 40.96 o 2 21 0 1.48 15.46 40.89 o 3 21 0 231.30 309.51 43.45 o 4 21 0 134.19 154.97 37.75 o 5 21 0 25.41 -42.35 59.06 o 6 21 0 131.68 141.35 68.35 o 7 21 0 8.06 -8.09 67.15 o 8 21 0 2.52 13.09 63.70 o 9 21 0 16.21 113.63 63.88 o 0 22 0 1151.22 1069.89 93.49 o 1 22 0 54.85 153.71 39.17 o 2 22 0 218.96 227.84 43.02 o 3 22 0 1.32 9.13 34.24 o 4 22 0 279.39 266.68 46.66 o 5 22 0 7.92 -65.77 56.65 o 6 22 0 186.77 301.82 79.37 o 7 22 0 60.45 35.81 66.63 o 8 22 0 46.91 48.21 64.22 o 1 23 0 35.61 21.21 37.02 o 2 23 0 21.06 -19.10 36.93 o 3 23 0 39.37 90.08 37.72 o 4 23 0 38.31 -17.73 55.61 o 5 23 0 23.27 -18.94 50.10 o 6 23 0 70.19 73.69 66.29 o 7 23 0 48.31 56.65 66.80 o 0 24 0 7.39 -0.52 53.20 o 1 24 0 108.09 168.89 43.89 o 2 24 0 36.29 10.79 36.33 o 3 24 0 0.58 11.44 38.10 o 4 24 0 5.67 22.73 56.30 o 5 24 0 58.08 76.79 69.56 o 1 25 0 1.09 53.09 42.18 o 2 25 0 230.85 271.32 46.95 o 3 25 0 36.58 102.10 63.19 o 4 25 0 81.20 -43.56 59.92 o -15 0 1 48.84 36.85 46.31 o -13 0 1 266.45 356.92 64.74 o -11 0 1 40.32 89.01 50.10 o -9 0 1 69.07 128.96 39.43 o -7 0 1 949.66 998.78 59.74 o -5 0 1 12373.65 13571.42 261.53 o -3 0 1 416.18 475.89 30.82 o -1 0 1 8244.38 9907.22 170.11 o 1 0 1 50705.14 57171.48 660.22 o 3 0 1 16825.84 18517.21 190.10 o 5 0 1 11.52 3.29 14.45 o 7 0 1 13431.81 13772.97 200.76 o 9 0 1 873.32 766.69 61.47 o 11 0 1 2.14 43.39 45.63 o 13 0 1 225.11 334.19 66.63 o 15 0 1 37.51 4.13 43.04 o -15 1 1 0.47 -2.09 33.71 o -14 1 1 23.63 -5.68 35.38 o -13 1 1 19.14 12.49 34.43 o -12 1 1 43.37 48.53 35.06 o -11 1 1 199.95 163.68 37.80 o -10 1 1 439.29 343.25 37.85 o -9 1 1 2072.90 1972.43 82.56 o -8 1 1 252.81 221.94 30.56 o -7 1 1 68.15 20.04 29.27 o -6 1 1 630.00 673.08 74.03 o -5 1 1 21349.87 23369.47 293.71 o -4 1 1 1837.83 1806.77 42.60 o -3 1 1 158348.14 169860.55 2238.09 o -2 1 1 198.24 203.18 24.11 o -1 1 1 16248.96 19208.84 187.62 o 0 1 1 6015.41 6228.14 78.81 o 1 1 1 89.54 75.77 4.04 o 2 1 1 1979.96 2254.80 24.84 o 3 1 1 2280.63 2480.31 29.89 o 4 1 1 8983.42 9228.36 83.12 o 5 1 1 1509.85 1467.35 26.58 o 6 1 1 1921.31 1943.05 33.40 o 7 1 1 79.46 93.15 19.04 o 8 1 1 495.87 487.88 28.90 o 9 1 1 84.01 58.49 27.00 o 10 1 1 498.16 529.36 75.41 o 11 1 1 166.14 137.00 65.68 o 12 1 1 1.26 26.43 32.93 o 13 1 1 240.69 364.15 49.54 o 14 1 1 1.45 48.62 37.20 o 15 1 1 26.04 107.75 36.94 o -15 2 1 11.70 24.37 36.21 o -14 2 1 3.69 14.36 33.77 o -13 2 1 434.50 372.99 44.17 o -12 2 1 129.94 121.04 34.10 o -11 2 1 333.99 358.35 40.05 o -10 2 1 456.39 458.31 41.07 o -9 2 1 274.63 276.60 35.55 o -8 2 1 387.95 346.99 54.84 o -7 2 1 1566.81 1522.35 52.77 o -6 2 1 9424.95 9934.08 150.65 o -5 2 1 14648.48 16351.43 181.91 o -4 2 1 5396.57 5832.96 77.59 o -3 2 1 90.14 86.58 12.21 o -2 2 1 613.31 622.23 16.16 o -1 2 1 25439.47 29054.20 279.23 o 0 2 1 31.23 29.04 9.04 o 1 2 1 30894.64 35683.30 264.66 o 2 2 1 386.27 393.54 10.70 o 3 2 1 2362.78 2522.43 30.49 o 4 2 1 227.70 203.14 11.57 o 5 2 1 372.34 359.62 14.60 o 6 2 1 24.97 36.24 13.09 o 7 2 1 10.43 2.08 15.46 o 8 2 1 171.93 151.13 21.19 o 9 2 1 465.89 559.65 38.82 o 10 2 1 406.47 405.63 39.77 o 11 2 1 440.84 521.20 63.02 o 12 2 1 46.67 69.92 63.10 o 13 2 1 61.17 88.92 63.36 o 14 2 1 9.37 -64.40 59.92 o 15 2 1 62.10 44.07 33.39 o -15 3 1 6.29 32.70 92.80 o -14 3 1 21.18 10.37 81.09 o -13 3 1 91.20 155.83 38.17 o -12 3 1 5.86 14.09 34.71 o -11 3 1 493.59 557.06 48.04 o -10 3 1 38.99 90.22 32.56 o -9 3 1 206.96 207.98 31.65 o -8 3 1 362.84 332.44 31.60 o -7 3 1 7408.64 7943.65 134.59 o -6 3 1 255.81 238.16 22.26 o -5 3 1 256.60 283.56 24.02 o -4 3 1 63.70 70.62 13.58 o -3 3 1 101.89 93.03 11.70 o -2 3 1 78.12 90.84 20.32 o -1 3 1 6761.67 7527.28 96.02 o 0 3 1 35.40 27.18 7.42 o 1 3 1 78.42 89.00 9.73 o 2 3 1 258.51 314.77 9.81 o 3 3 1 2463.65 2444.61 30.29 o 4 3 1 145.12 146.22 10.34 o 5 3 1 5822.94 5739.43 68.68 o 6 3 1 159.86 169.86 15.49 o 7 3 1 546.41 434.96 22.54 o 8 3 1 4.82 14.64 16.80 o 9 3 1 1503.48 1539.98 42.17 o 10 3 1 112.15 97.51 29.12 o 11 3 1 1644.75 1591.30 68.34 o 12 3 1 4.15 11.35 37.71 o 13 3 1 251.52 219.46 39.78 o 14 3 1 3.94 11.59 32.23 o 15 3 1 0.74 48.32 34.64 o -15 4 1 28.19 38.07 47.09 o -14 4 1 28.36 26.02 69.99 o -13 4 1 293.96 354.00 47.35 o -12 4 1 98.69 82.19 36.02 o -11 4 1 10.49 -3.90 32.53 o -10 4 1 309.95 288.91 38.68 o -9 4 1 410.56 530.21 102.01 o -8 4 1 18.50 24.51 22.17 o -7 4 1 1284.08 1198.11 39.74 o -6 4 1 7095.77 7396.78 104.19 o -5 4 1 2499.52 2519.80 49.23 o -4 4 1 955.57 984.65 27.59 o -3 4 1 377.94 407.09 17.56 o -2 4 1 20450.98 22878.05 228.90 o -1 4 1 2597.05 2521.45 35.45 o 0 4 1 10246.52 10918.42 190.29 o 1 4 1 11878.57 12961.83 130.01 o 2 4 1 7597.53 8039.16 77.68 o 3 4 1 183.80 196.89 12.50 o 4 4 1 16.82 22.86 17.40 o 5 4 1 358.91 336.94 17.34 o 6 4 1 1444.14 1457.54 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