#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/13/2011388.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_2011388_Fobs loop_ _publ_author_name 'de Brito, Marcos A.' 'Bortoluzzi, Adailton J.' 'Greatti, Alessandra' 'Ceccato, Augusto S.' 'Joussef, Ant\^onio C.' 'Drechsel, Sueli M.' _publ_section_title ; (\m-2,6-Bis{[(2-hydroxyphenyl)(2-pyridylmethyl)amino]methyl}-4-methylphenolato)bis[diaquanickel(II)] acetate dimethylformamide 0.75-hydrate ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1188 _journal_page_last 1190 _journal_volume 56 _journal_year 2000 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 66.455 _cell_angle_beta 85.714 _cell_angle_gamma 79.460 _cell_length_a 12.1696 _cell_length_b 12.9342 _cell_length_c 14.1115 _exptl_crystal_F_000 907.00 _reflns_d_resolution_high 0.8355 _[local]_cod_data_source_file bk1519Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'C38 H48.50 N5 Ni2 O10.75' _shelx_refln_list_code 4 _shelx_f_calc_maximum 194.85 _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' 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 8001.17 7483.71 36.05 o 3 0 0 1706.62 1517.94 20.74 o 4 0 0 10380.13 9387.12 138.60 o 5 0 0 3693.35 3570.10 140.28 o 6 0 0 396.61 346.66 18.62 o 7 0 0 916.79 868.72 18.67 o 8 0 0 264.95 263.12 8.12 o 9 0 0 0.55 -6.10 9.38 o 10 0 0 182.63 214.54 9.96 o 11 0 0 4.24 14.49 16.21 o 12 0 0 419.95 377.60 30.22 o 13 0 0 342.55 303.21 36.08 o 14 0 0 22.33 -30.53 32.69 o -14 1 0 197.78 171.59 16.68 o -13 1 0 292.24 269.30 23.01 o -12 1 0 220.39 198.46 14.97 o -11 1 0 23.50 29.02 14.53 o -10 1 0 386.64 449.57 13.62 o -9 1 0 289.92 338.84 10.23 o -8 1 0 21.77 23.51 8.71 o -7 1 0 291.02 276.54 9.06 o -6 1 0 2155.52 2351.34 50.51 o -5 1 0 1265.90 1157.49 38.35 o -4 1 0 9138.51 8729.98 57.22 o -3 1 0 240.73 251.32 5.07 o -2 1 0 5255.64 4963.49 62.30 o -1 1 0 30028.11 29764.58 67.39 o 2 1 0 4769.52 4655.21 29.77 o 3 1 0 8191.82 7067.10 39.91 o 4 1 0 10117.43 8459.68 52.99 o 5 1 0 802.60 738.86 38.25 o 6 1 0 3012.92 2810.76 95.78 o 7 1 0 1204.19 1053.63 55.16 o 8 1 0 452.62 405.82 9.31 o 9 1 0 359.97 310.71 9.75 o 10 1 0 311.69 326.43 22.82 o 11 1 0 1.91 7.46 22.37 o 12 1 0 205.97 226.42 24.23 o 13 1 0 3.12 13.43 15.73 o 14 1 0 11.02 -18.92 31.32 o -13 2 0 35.33 40.56 34.25 o -12 2 0 200.23 162.39 14.09 o -11 2 0 397.06 369.58 24.79 o -10 2 0 418.19 497.49 24.57 o -9 2 0 15.00 3.73 10.62 o -8 2 0 29.84 4.02 9.67 o -7 2 0 140.46 129.00 7.13 o -6 2 0 463.07 490.82 10.49 o -5 2 0 6324.50 6552.17 57.85 o -4 2 0 2946.48 2952.40 35.47 o -3 2 0 54.54 37.22 18.38 o -2 2 0 4846.39 5063.10 36.78 o -1 2 0 4977.07 4830.08 70.50 o 0 2 0 5651.24 5838.29 32.50 o 1 2 0 773.95 843.03 22.98 o 2 2 0 2977.73 3449.67 27.97 o 3 2 0 5787.11 5700.47 194.23 o 4 2 0 3229.84 3095.09 156.14 o 5 2 0 1270.70 1211.17 64.39 o 6 2 0 10156.60 9051.92 67.54 o 7 2 0 2160.75 1704.88 23.95 o 8 2 0 421.42 416.99 16.52 o 9 2 0 725.18 687.51 15.00 o 10 2 0 134.81 146.42 10.64 o 11 2 0 112.10 115.20 11.19 o 12 2 0 9.36 14.52 14.20 o 13 2 0 0.80 -1.60 28.91 o 14 2 0 132.51 91.31 14.79 o -13 3 0 164.28 131.43 27.79 o -12 3 0 925.91 783.81 19.89 o -11 3 0 317.25 335.87 20.02 o -10 3 0 0.97 8.92 13.48 o -9 3 0 599.62 614.65 13.50 o -8 3 0 352.84 388.15 15.06 o -7 3 0 86.92 66.53 7.32 o -6 3 0 254.02 268.20 7.49 o -5 3 0 179.26 163.98 6.16 o -4 3 0 66.26 79.97 11.09 o -3 3 0 632.65 536.45 11.89 o -2 3 0 1289.60 1321.25 51.92 o -1 3 0 5707.37 5614.32 40.30 o 0 3 0 2406.14 2525.95 26.03 o 1 3 0 10459.43 10902.68 85.31 o 2 3 0 8948.54 9542.13 62.00 o 3 3 0 3158.99 3108.21 32.87 o 4 3 0 1278.04 1542.17 40.49 o 5 3 0 2676.83 2275.33 34.18 o 6 3 0 5183.10 4509.40 50.87 o 7 3 0 723.61 617.98 50.63 o 8 3 0 183.64 190.21 8.41 o 9 3 0 882.15 846.42 21.58 o 10 3 0 30.59 13.60 10.58 o 11 3 0 378.79 325.53 13.17 o 12 3 0 5.77 18.77 11.08 o 13 3 0 44.23 25.62 27.54 o 14 3 0 34.38 22.10 18.41 o -13 4 0 341.22 304.95 17.91 o -12 4 0 510.08 537.49 18.33 o -11 4 0 36.91 44.18 12.83 o -10 4 0 105.86 95.78 11.57 o -9 4 0 382.32 437.87 13.39 o -8 4 0 1646.39 1788.62 31.45 o -7 4 0 877.04 868.04 19.78 o -6 4 0 284.25 257.47 8.25 o -5 4 0 670.63 555.72 13.23 o -4 4 0 44.61 86.37 5.56 o -3 4 0 638.04 703.04 14.81 o -2 4 0 3472.94 3706.04 60.96 o -1 4 0 3183.52 3389.95 35.98 o 0 4 0 2783.23 2803.82 31.89 o 1 4 0 1697.77 1661.23 31.74 o 2 4 0 885.50 884.08 13.76 o 3 4 0 5713.99 6060.18 103.65 o 4 4 0 2134.22 1962.98 104.76 o 5 4 0 1464.57 1170.23 48.23 o 6 4 0 197.31 200.90 7.19 o 7 4 0 127.04 140.88 17.14 o 8 4 0 655.41 670.60 26.64 o 9 4 0 117.43 106.46 8.21 o 10 4 0 841.10 859.04 21.52 o 11 4 0 19.45 11.72 13.03 o 12 4 0 370.33 341.09 46.30 o 13 4 0 108.20 63.12 40.84 o 14 4 0 3.70 -2.82 30.89 o -12 5 0 21.71 33.03 13.77 o -11 5 0 26.65 0.08 30.78 o -10 5 0 680.68 716.44 38.17 o -9 5 0 318.16 344.14 13.54 o -8 5 0 0.91 -20.46 20.46 o -7 5 0 379.98 354.64 16.21 o -6 5 0 1000.34 1105.45 23.80 o -5 5 0 1163.34 1201.31 25.07 o -4 5 0 213.93 183.62 6.78 o -3 5 0 0.84 5.38 11.36 o -2 5 0 747.32 836.71 16.40 o -1 5 0 595.43 577.23 16.07 o 0 5 0 42.06 41.29 7.17 o 1 5 0 1542.63 1619.27 48.70 o 2 5 0 1004.22 1030.81 16.39 o 3 5 0 510.07 531.79 13.31 o 4 5 0 169.23 114.77 5.54 o 5 5 0 102.28 154.79 6.14 o 6 5 0 1428.57 1523.87 78.08 o 7 5 0 1243.35 1188.45 23.39 o 8 5 0 2550.99 2526.00 130.40 o 9 5 0 223.48 219.66 9.27 o 10 5 0 816.79 841.48 16.33 o 11 5 0 629.44 703.34 16.42 o 12 5 0 389.38 368.37 47.47 o 13 5 0 74.68 91.07 24.40 o 14 5 0 4.91 -31.78 31.78 o -11 6 0 197.67 206.15 15.37 o -10 6 0 537.29 513.58 17.30 o -9 6 0 371.54 377.87 14.70 o -8 6 0 214.96 223.72 12.08 o -7 6 0 1109.61 1136.09 22.40 o -6 6 0 1113.52 1132.46 25.75 o -5 6 0 80.68 94.35 7.36 o -4 6 0 70.94 77.16 7.96 o -3 6 0 377.70 337.34 9.36 o -2 6 0 4108.80 4440.62 52.63 o -1 6 0 4346.59 5032.28 60.86 o 0 6 0 32.67 34.47 4.99 o 1 6 0 29.98 38.95 4.98 o 2 6 0 1524.03 1421.49 26.41 o 3 6 0 1348.95 1397.23 31.99 o 4 6 0 248.80 294.87 7.34 o 5 6 0 538.78 588.32 17.31 o 6 6 0 1924.96 2007.35 89.33 o 7 6 0 1092.79 1165.27 44.72 o 8 6 0 465.51 459.32 11.14 o 9 6 0 59.66 70.31 8.79 o 10 6 0 1169.90 1302.18 25.17 o 11 6 0 313.93 272.82 13.38 o 12 6 0 1.40 -2.39 23.55 o 13 6 0 47.13 35.69 13.87 o 14 6 0 185.87 194.84 26.04 o -11 7 0 161.12 149.46 19.02 o -10 7 0 171.55 165.79 15.64 o -9 7 0 30.42 1.89 28.53 o -8 7 0 307.40 311.48 13.68 o -7 7 0 5.95 -2.03 22.94 o -6 7 0 1228.34 1250.37 49.76 o -5 7 0 77.13 71.41 8.68 o -4 7 0 1405.99 1406.24 26.76 o -3 7 0 924.51 926.19 19.41 o -2 7 0 1006.41 982.84 20.97 o -1 7 0 33.33 29.22 5.87 o 0 7 0 153.40 171.33 6.99 o 1 7 0 219.00 224.66 7.17 o 2 7 0 350.66 393.94 10.63 o 3 7 0 144.09 147.40 6.52 o 4 7 0 46.25 70.53 6.55 o 5 7 0 662.41 681.29 13.46 o 6 7 0 577.41 586.12 11.95 o 7 7 0 11.73 23.01 12.69 o 8 7 0 1159.27 1197.33 67.59 o 9 7 0 1615.30 1848.78 98.23 o 10 7 0 298.38 316.27 13.10 o 11 7 0 2.76 -14.85 14.85 o 12 7 0 127.41 121.70 13.93 o 13 7 0 390.16 392.71 64.03 o -10 8 0 35.92 8.52 18.94 o -9 8 0 219.25 239.30 22.11 o -8 8 0 220.04 253.80 14.43 o -7 8 0 81.73 72.18 11.46 o -6 8 0 1.14 -4.93 21.86 o -5 8 0 256.11 267.16 25.92 o -4 8 0 2537.68 2621.12 82.46 o -3 8 0 393.61 351.16 12.63 o -2 8 0 0.75 -11.44 11.44 o -1 8 0 467.38 435.60 12.81 o 0 8 0 668.82 708.83 13.90 o 1 8 0 0.55 -8.38 8.43 o 2 8 0 7.61 33.12 6.50 o 3 8 0 292.01 285.31 8.60 o 4 8 0 72.83 65.34 8.37 o 5 8 0 88.57 90.27 7.72 o 6 8 0 29.35 -11.52 19.76 o 7 8 0 678.33 721.46 26.16 o 8 8 0 1124.05 1236.55 56.66 o 9 8 0 1291.51 1399.48 93.40 o 10 8 0 0.81 -3.18 11.08 o 11 8 0 9.79 11.85 15.67 o 12 8 0 491.37 534.70 27.99 o 13 8 0 689.32 664.17 53.78 o -9 9 0 193.02 210.66 16.13 o -8 9 0 15.76 28.30 12.87 o -7 9 0 254.33 232.21 14.69 o -6 9 0 1231.53 1214.77 24.61 o -5 9 0 738.21 786.28 17.28 o -4 9 0 613.39 575.41 55.82 o -3 9 0 173.79 173.00 10.26 o -2 9 0 1732.33 1660.49 30.81 o -1 9 0 1979.30 1908.92 31.98 o 0 9 0 762.78 781.41 15.89 o 1 9 0 266.95 261.05 9.43 o 2 9 0 12.72 18.84 7.45 o 3 9 0 323.42 313.62 17.36 o 4 9 0 2.71 -19.65 19.65 o 5 9 0 35.72 34.65 38.93 o 6 9 0 14.02 -9.67 20.66 o 7 9 0 1.66 -6.71 21.54 o 8 9 0 1030.37 1063.95 22.07 o 9 9 0 67.44 64.94 52.80 o 10 9 0 225.91 245.00 14.45 o 11 9 0 354.75 364.75 41.23 o 12 9 0 484.87 465.59 19.44 o -8 10 0 26.80 2.32 31.45 o -7 10 0 131.28 131.05 14.59 o -6 10 0 133.06 123.82 80.44 o -5 10 0 61.78 16.29 28.64 o -4 10 0 225.46 228.71 13.31 o -3 10 0 981.33 964.33 21.58 o -2 10 0 753.46 725.96 33.92 o -1 10 0 117.02 134.62 10.98 o 0 10 0 135.48 145.17 10.77 o 1 10 0 11.24 22.91 15.71 o 2 10 0 245.75 244.84 10.20 o 3 10 0 249.92 258.38 13.47 o 4 10 0 744.50 714.96 17.84 o 5 10 0 1.06 6.94 21.80 o 6 10 0 0.15 -19.12 21.92 o 7 10 0 5.06 22.17 13.43 o 8 10 0 218.96 242.88 13.16 o 9 10 0 51.02 13.64 30.06 o 10 10 0 187.97 204.86 21.86 o 11 10 0 97.85 100.75 14.87 o -7 11 0 95.93 65.99 67.92 o -6 11 0 41.07 23.37 38.36 o -5 11 0 65.13 20.34 13.49 o -4 11 0 845.18 797.22 20.21 o -3 11 0 740.64 750.35 18.22 o -2 11 0 280.43 276.51 22.05 o -1 11 0 178.18 117.50 12.22 o 0 11 0 506.01 488.35 15.13 o 1 11 0 903.66 865.06 39.98 o 2 11 0 875.07 756.91 41.82 o 3 11 0 223.38 223.52 12.39 o 4 11 0 432.96 394.72 16.58 o 5 11 0 108.20 115.30 22.92 o 6 11 0 2.07 2.67 22.46 o 7 11 0 0.04 9.14 14.98 o 8 11 0 0.03 -31.60 31.60 o 9 11 0 45.74 36.82 18.57 o 10 11 0 67.04 88.57 14.21 o -5 12 0 120.60 127.86 15.03 o -4 12 0 518.38 559.14 18.82 o -3 12 0 380.94 394.97 16.62 o -2 12 0 6.22 -26.77 26.77 o -1 12 0 751.35 676.27 17.51 o 0 12 0 1176.73 1163.49 23.28 o 1 12 0 444.76 458.01 15.61 o 2 12 0 9.33 -0.42 15.41 o 3 12 0 452.23 430.59 15.24 o 4 12 0 497.45 522.85 16.29 o 5 12 0 62.17 64.33 12.05 o 6 12 0 1.62 -21.84 27.27 o 7 12 0 4.31 -31.81 36.77 o 8 12 0 0.28 -13.33 64.70 o 9 12 0 83.81 38.15 19.63 o -3 13 0 40.42 34.38 28.35 o -2 13 0 321.89 325.81 16.99 o -1 13 0 357.62 341.22 16.85 o 0 13 0 415.97 416.97 43.12 o 1 13 0 0.13 10.16 29.12 o 2 13 0 813.77 715.90 26.62 o 3 13 0 1002.51 926.44 22.30 o 4 13 0 286.33 261.93 16.03 o 5 13 0 2.23 -20.07 31.42 o 6 13 0 116.52 113.53 22.07 o 7 13 0 286.80 261.29 16.24 o 1 14 0 285.54 292.77 24.05 o 2 14 0 461.26 450.25 18.50 o 3 14 0 123.81 95.74 16.23 o 4 14 0 21.21 16.52 18.30 o -6 -13 1 22.59 -3.00 45.19 o -5 -13 1 99.18 130.79 20.37 o -4 -13 1 106.96 123.94 20.06 o -3 -13 1 1.37 -37.81 45.12 o -2 -13 1 394.24 396.98 24.55 o -1 -13 1 374.14 376.24 24.30 o 0 -13 1 53.61 43.43 19.70 o 1 -13 1 16.52 34.71 18.82 o 2 -13 1 292.47 332.42 25.11 o -9 -12 1 40.71 35.77 22.56 o -8 -12 1 311.66 297.15 24.83 o -7 -12 1 69.70 81.00 19.98 o -6 -12 1 9.22 -18.32 18.32 o -5 -12 1 12.59 -42.97 42.97 o -4 -12 1 28.67 43.15 17.62 o -3 -12 1 41.26 53.21 18.36 o -2 -12 1 116.21 139.79 19.35 o -1 -12 1 265.55 277.15 21.58 o 0 -12 1 6.37 17.23 38.77 o 1 -12 1 433.50 387.32 23.42 o 2 -12 1 690.74 630.91 25.68 o 3 -12 1 234.37 263.12 23.20 o 4 -12 1 4.37 19.67 41.77 o -10 -11 1 3.07 -37.95 42.40 o -9 -11 1 388.67 406.19 25.04 o -8 -11 1 500.16 546.32 26.14 o -7 -11 1 66.72 58.01 18.89 o -6 -11 1 34.03 33.93 17.23 o -5 -11 1 22.34 2.19 37.74 o -4 -11 1 157.20 161.52 18.19 o -3 -11 1 7.29 12.71 15.92 o -2 -11 1 111.86 23.62 38.38 o -1 -11 1 229.48 191.23 17.52 o 0 -11 1 240.03 236.43 18.82 o 1 -11 1 644.89 637.31 23.42 o 2 -11 1 206.87 178.30 19.92 o 3 -11 1 135.96 112.68 19.14 o 4 -11 1 505.99 498.54 24.30 o 5 -11 1 539.16 514.09 25.61 o 6 -11 1 178.97 193.93 22.07 o -11 -10 1 18.29 -5.86 40.92 o -10 -10 1 240.41 261.64 22.46 o -9 -10 1 1035.67 1046.66 30.18 o -8 -10 1 80.54 91.35 18.43 o -7 -10 1 11.84 13.70 35.91 o -6 -10 1 144.76 119.60 16.14 o -5 -10 1 814.01 787.62 27.17 o -4 -10 1 61.53 70.19 15.50 o -3 -10 1 1141.75 1166.02 39.70 o -2 -10 1 52.91 -9.67 34.07 o -1 -10 1 204.45 177.70 16.39 o 0 -10 1 179.46 168.73 16.10 o 1 -10 1 5.17 5.93 32.91 o 2 -10 1 11.66 -10.49 34.11 o 3 -10 1 338.07 346.47 20.24 o 4 -10 1 703.85 751.74 25.37 o 5 -10 1 235.88 255.11 20.48 o 6 -10 1 0.02 -15.89 18.57 o 7 -10 1 115.65 127.86 20.73 o 8 -10 1 244.57 287.63 24.51 o -12 -9 1 22.28 24.75 20.58 o -11 -9 1 265.99 236.68 23.10 o -10 -9 1 1231.86 1342.60 36.05 o -9 -9 1 1379.25 1425.00 50.23 o -8 -9 1 15.48 12.92 16.21 o -7 -9 1 621.47 576.74 21.73 o -6 -9 1 461.81 433.07 19.11 o -5 -9 1 1029.30 1115.68 31.67 o -4 -9 1 114.96 105.12 14.41 o -3 -9 1 83.33 49.89 12.68 o -2 -9 1 322.91 325.75 15.01 o -1 -9 1 1330.48 1251.98 38.44 o 0 -9 1 261.27 306.84 14.52 o 1 -9 1 102.85 73.94 15.04 o 2 -9 1 81.67 84.89 12.64 o 3 -9 1 382.95 409.83 19.14 o 4 -9 1 13.36 4.06 31.00 o 5 -9 1 42.42 62.57 15.64 o 6 -9 1 195.73 211.56 20.20 o 7 -9 1 426.78 484.87 24.23 o 8 -9 1 165.07 145.98 21.82 o 9 -9 1 18.12 5.65 46.36 o -12 -8 1 387.26 341.91 25.36 o -11 -8 1 372.07 399.87 22.82 o -10 -8 1 286.50 241.53 20.59 o -9 -8 1 1.00 -15.50 15.50 o -8 -8 1 737.09 735.14 23.00 o -7 -8 1 2566.05 2716.04 57.03 o -6 -8 1 2707.61 2621.63 73.55 o -5 -8 1 160.84 173.35 13.10 o -4 -8 1 66.95 63.88 11.16 o -3 -8 1 964.15 882.94 26.16 o -2 -8 1 1434.59 1435.10 36.78 o -1 -8 1 79.14 73.23 10.45 o 0 -8 1 102.59 140.22 11.83 o 1 -8 1 1.81 -17.19 25.00 o 2 -8 1 42.73 34.67 10.73 o 3 -8 1 8.64 -28.85 28.85 o 4 -8 1 17.50 -1.87 28.60 o 5 -8 1 237.55 249.22 17.27 o 6 -8 1 358.71 382.58 19.39 o 7 -8 1 343.56 357.84 20.20 o 8 -8 1 8.23 -14.83 36.68 o 9 -8 1 217.22 262.98 22.67 o 10 -8 1 459.54 539.90 27.48 o -13 -7 1 7.80 8.61 44.20 o -12 -7 1 147.82 169.92 19.46 o -11 -7 1 74.03 63.73 17.27 o -10 -7 1 42.58 -4.45 38.95 o -9 -7 1 875.52 919.52 27.56 o -8 -7 1 1296.80 1433.03 44.09 o -7 -7 1 2691.12 2783.85 76.78 o -6 -7 1 885.75 874.59 26.97 o -5 -7 1 459.16 520.65 18.26 o -4 -7 1 2008.51 2055.03 59.19 o -3 -7 1 1407.17 1292.88 33.46 o -2 -7 1 19.71 26.55 9.11 o -1 -7 1 383.95 359.44 12.05 o 0 -7 1 783.76 747.76 22.27 o 1 -7 1 111.04 127.44 10.21 o 2 -7 1 5.04 -15.57 23.66 o 3 -7 1 70.85 85.45 10.77 o 4 -7 1 53.90 46.93 11.33 o 5 -7 1 1133.60 1129.07 38.07 o 6 -7 1 76.13 84.11 15.08 o 7 -7 1 97.31 125.67 15.64 o 8 -7 1 25.61 24.01 15.92 o 9 -7 1 681.07 756.97 26.71 o 10 -7 1 113.23 155.33 19.91 o 11 -7 1 5.69 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