#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/36/2203690.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_2203690_Fobs loop_ _publ_author_name 'Zhou, Jian' 'Chen, Zhen-Feng' 'Wang, Xian-Wen' 'Tan, Yan-Shu' 'Liang, Hong' 'Zhang, Yong' _publ_section_title ; Bis(2-formylpyridine semicabazonato)nickel(II) ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m568 _journal_page_last m570 _journal_volume 60 _journal_year 2004 _space_group_IT_number 78 _symmetry_space_group_name_Hall 'P 4cw' _symmetry_space_group_name_H-M 'P 43' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.2766 _cell_length_b 8.2766 _cell_length_c 23.6481 _exptl_crystal_F_000 792.00 _reflns_d_resolution_high 0.7705 _[local]_cod_data_source_file ya6201Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' _031227d' _shelx_refln_list_code 4 _shelx_f_calc_maximum 131.73 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x, z+3/4' '-x, -y, z+1/2' 'y, -x, z+1/4' 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 0 1 -30 217.31 226.65 19.16 o 1 1 -30 60.44 75.46 10.41 o -1 2 -30 14.23 23.85 7.49 o 0 2 -30 327.51 336.50 11.22 o 1 2 -30 27.25 29.70 7.63 o 0 1 -29 271.19 286.55 12.05 o 1 1 -29 525.40 516.98 20.11 o -1 2 -29 230.85 252.90 9.31 o 0 2 -29 45.93 64.85 6.88 o 1 2 -29 10.04 22.02 6.62 o 2 2 -29 503.92 523.95 17.42 o -1 3 -29 7.63 18.11 7.21 o 0 3 -29 266.50 274.85 13.98 o 1 3 -29 119.00 134.54 9.20 o 0 0 -28 1485.12 1473.75 38.55 o 0 1 -28 207.84 233.19 7.23 o 1 1 -28 331.03 325.73 10.19 o -1 2 -28 36.10 34.07 4.70 o 0 2 -28 24.40 25.97 6.48 o 1 2 -28 1242.90 1201.62 31.52 o 2 2 -28 473.20 466.95 10.83 o -2 3 -28 5.09 19.56 6.02 o -1 3 -28 678.51 687.31 21.80 o 0 3 -28 481.12 500.02 18.50 o 1 3 -28 17.93 25.59 4.33 o 2 3 -28 281.80 295.57 12.50 o 3 3 -28 215.68 223.85 13.10 o -1 4 -28 243.80 256.15 12.70 o 0 4 -28 102.03 109.98 7.93 o 1 4 -28 208.36 192.02 8.37 o 0 1 -27 432.65 453.18 11.19 o 1 1 -27 901.31 872.90 18.39 o -1 2 -27 869.71 898.39 31.38 o 0 2 -27 508.92 569.60 9.93 o 1 2 -27 251.43 278.79 14.95 o 2 2 -27 158.39 170.21 7.58 o -2 3 -27 123.32 141.45 9.20 o -1 3 -27 21.76 43.97 6.53 o 0 3 -27 283.32 306.52 9.55 o 1 3 -27 267.09 291.70 12.58 o 2 3 -27 605.38 622.08 12.19 o 3 3 -27 369.55 379.92 18.92 o -3 4 -27 94.82 107.09 8.90 o -2 4 -27 81.60 78.41 6.30 o -1 4 -27 169.60 181.39 8.24 o 0 4 -27 474.95 501.62 14.09 o 1 4 -27 186.06 180.28 9.84 o 2 4 -27 630.93 645.65 12.93 o 3 4 -27 84.13 89.20 6.76 o -1 5 -27 156.20 161.43 12.04 o 0 5 -27 101.72 117.08 6.99 o 1 5 -27 80.21 90.68 10.19 o 0 1 -26 1608.07 1650.86 34.14 o 1 1 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9.91 o -3 4 -25 511.76 502.91 14.48 o -2 4 -25 332.70 328.45 9.66 o -1 4 -25 298.46 308.11 7.78 o 0 4 -25 248.87 252.10 12.68 o 1 4 -25 182.78 190.62 8.09 o 2 4 -25 251.21 245.83 10.45 o 3 4 -25 108.25 116.06 7.99 o 4 4 -25 4.03 26.91 5.97 o -3 5 -25 241.55 250.20 15.56 o -2 5 -25 390.67 391.90 10.33 o -1 5 -25 57.20 54.80 4.79 o 0 5 -25 559.83 553.91 13.84 o 1 5 -25 5.80 17.34 4.36 o 2 5 -25 4.70 26.53 7.60 o 3 5 -25 364.83 384.06 19.93 o -1 6 -25 20.44 36.41 5.77 o 0 6 -25 173.75 189.88 10.00 o 1 6 -25 71.09 64.75 5.21 o 0 0 -24 6505.36 6779.90 92.78 o 0 1 -24 799.83 821.07 9.96 o 1 1 -24 758.23 819.01 8.68 o -1 2 -24 224.32 227.33 5.65 o 0 2 -24 186.71 202.06 5.42 o 1 2 -24 1660.88 1684.22 15.50 o 2 2 -24 509.12 509.34 7.45 o -2 3 -24 415.17 412.64 8.05 o -1 3 -24 281.13 300.15 9.10 o 0 3 -24 895.30 908.56 14.78 o 1 3 -24 321.18 301.09 7.69 o 2 3 -24 450.78 463.32 12.16 o 3 3 -24 997.00 952.08 21.08 o -3 4 -24 157.07 177.17 8.06 o -2 4 -24 423.95 445.17 11.09 o -1 4 -24 65.21 64.04 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4 -23 1613.07 1660.62 17.46 o 1 4 -23 723.15 691.72 15.96 o 2 4 -23 531.90 558.25 10.07 o 3 4 -23 390.25 364.52 9.83 o 4 4 -23 108.48 108.17 7.06 o -4 5 -23 52.97 51.82 8.59 o -3 5 -23 665.57 671.93 17.25 o -2 5 -23 687.38 678.54 17.34 o -1 5 -23 701.47 671.61 13.02 o 0 5 -23 512.41 503.31 15.86 o 1 5 -23 65.08 64.67 4.83 o 2 5 -23 190.33 209.45 10.21 o 3 5 -23 80.59 72.16 9.42 o 4 5 -23 137.54 119.22 6.97 o 5 5 -23 109.66 112.84 7.16 o -3 6 -23 169.30 151.02 7.76 o -2 6 -23 501.80 505.89 11.96 o -1 6 -23 226.55 235.89 8.19 o 0 6 -23 88.67 87.95 5.91 o 1 6 -23 290.30 283.33 9.61 o 2 6 -23 233.19 235.85 7.54 o 3 6 -23 273.47 269.97 13.34 o -1 7 -23 52.93 50.49 4.83 o 0 7 -23 259.64 265.28 14.99 o 1 7 -23 166.73 195.32 8.01 o 0 1 -22 1410.95 1439.61 17.88 o 1 1 -22 386.45 407.92 11.73 o -1 2 -22 4.22 17.34 3.98 o 0 2 -22 696.65 728.44 10.41 o 1 2 -22 678.05 691.20 8.23 o 2 2 -22 316.99 331.36 4.81 o -2 3 -22 1188.82 1283.35 13.70 o -1 3 -22 91.32 102.09 6.49 o 0 3 -22 1.71 15.64 4.72 o 1 3 -22 1091.13 1113.08 19.54 o 2 3 -22 26.71 73.57 19.09 o 3 3 -22 456.47 433.51 13.55 o -3 4 -22 208.02 202.92 12.19 o -2 4 -22 239.69 245.54 5.92 o -1 4 -22 512.49 541.76 9.26 o 0 4 -22 260.46 268.49 12.09 o 1 4 -22 1257.35 1251.18 26.54 o 2 4 -22 395.48 355.89 15.27 o 3 4 -22 38.57 44.98 5.68 o 4 4 -22 999.50 1031.64 17.88 o -4 5 -22 169.27 167.26 10.32 o -3 5 -22 100.79 115.65 10.19 o -2 5 -22 56.73 57.08 4.86 o -1 5 -22 1116.36 1081.14 23.53 o 0 5 -22 257.35 259.15 7.36 o 1 5 -22 24.38 26.73 3.84 o 2 5 -22 654.66 700.16 11.14 o 3 5 -22 134.84 151.51 5.97 o 4 5 -22 81.53 73.71 7.33 o 5 5 -22 237.63 214.30 10.91 o -4 6 -22 42.98 32.95 4.85 o -3 6 -22 790.60 822.86 15.97 o -2 6 -22 232.48 232.05 9.95 o -1 6 -22 102.73 114.89 6.00 o 0 6 -22 363.02 397.79 13.15 o 1 6 -22 238.19 246.05 7.61 o 2 6 -22 230.50 235.19 10.33 o 3 6 -22 25.73 26.96 4.52 o 4 6 -22 2.48 22.39 8.17 o -2 7 -22 46.91 38.87 4.61 o -1 7 -22 27.82 31.20 6.03 o 0 7 -22 253.58 245.69 12.19 o 1 7 -22 271.38 265.96 15.64 o 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