#------------------------------------------------------------------------------ #$Date: 2009-09-11 11:49:26 +0300 (Fri, 11 Sep 2009) $ #$Revision: 819 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017191.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_2017191_Fobs loop_ _publ_author_name 'Atria, Ana Mar\'ia' 'Corsini, Gino' 'Gonz\'alez, Lissette' 'Garland, Maria Teresa' 'Baggio, Ricardo' _publ_section_title ; Two polymeric nickel(II) complexes with aromatic benzene-1,2,4,5-tetracarboxylate and pyridine-2,5-dicarboxylate linkers ; _journal_coeditor_code LN3133 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m250 _journal_page_last m254 _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 109.662 _cell_angle_gamma 90.000 _cell_length_a 10.6492 _cell_length_b 20.9139 _cell_length_c 11.3422 _exptl_crystal_F_000 1020.00 _reflns_d_resolution_high 0.7545 _[local]_cod_data_source_file ln3133Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_refln_list_code 4 _shelx_f_calc_maximum 291.60 _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 85030.68 106337.48 2487.22 o 2 0 0 17052.31 21133.54 411.05 o 3 0 0 31627.07 34878.44 676.90 o 4 0 0 10394.50 10971.84 223.34 o 5 0 0 7016.25 6800.08 146.88 o 6 0 0 8700.64 9155.28 195.77 o 7 0 0 691.99 614.88 30.66 o 8 0 0 572.17 573.99 36.37 o 9 0 0 829.64 823.16 53.31 o 10 0 0 197.44 232.99 31.78 o 11 0 0 146.24 243.02 43.36 o 1 1 0 187.63 200.58 4.97 o 2 1 0 190.24 179.44 7.92 o 3 1 0 1382.52 1357.48 25.00 o 4 1 0 12.44 15.85 5.46 o 5 1 0 85.50 82.73 7.89 o 6 1 0 219.99 218.72 13.33 o 7 1 0 158.51 127.54 11.65 o 8 1 0 3.83 15.91 7.57 o 9 1 0 131.86 98.87 14.91 o 10 1 0 114.88 96.86 19.15 o 11 1 0 27.93 31.29 15.74 o 12 1 0 5.59 18.41 25.65 o 0 2 0 13.63 102.32 11.60 o 1 2 0 321.30 522.82 11.40 o 2 2 0 1569.14 2062.90 33.25 o 3 2 0 935.48 706.20 17.01 o 4 2 0 1330.19 1195.70 24.67 o 5 2 0 768.63 744.64 19.73 o 6 2 0 133.75 124.10 10.31 o 7 2 0 435.70 461.79 18.59 o 8 2 0 2.64 -3.06 7.42 o 9 2 0 134.85 186.69 19.53 o 10 2 0 124.22 197.82 19.92 o 11 2 0 9.52 43.80 38.68 o 12 2 0 0.39 -8.95 26.34 o 1 3 0 4727.03 4971.92 78.91 o 2 3 0 17361.75 20049.01 276.86 o 3 3 0 487.37 537.77 14.02 o 4 3 0 48.92 55.37 5.94 o 5 3 0 146.31 150.03 10.21 o 6 3 0 803.82 805.40 23.05 o 7 3 0 605.83 594.19 22.17 o 8 3 0 1182.13 1291.05 33.38 o 9 3 0 14.51 32.10 11.87 o 10 3 0 38.63 97.31 23.97 o 11 3 0 1.34 -10.58 19.34 o 12 3 0 0.22 10.92 24.53 o 13 3 0 5.39 -23.94 32.88 o 0 4 0 4698.33 7192.93 144.10 o 1 4 0 6119.26 6478.71 92.69 o 2 4 0 2911.29 3050.61 47.59 o 3 4 0 6203.16 7054.44 103.70 o 4 4 0 8324.00 8410.05 124.35 o 5 4 0 2601.63 2441.46 44.89 o 6 4 0 2989.92 2991.03 58.42 o 7 4 0 1054.12 1104.54 28.98 o 8 4 0 646.30 703.24 26.44 o 9 4 0 158.68 194.41 31.89 o 10 4 0 78.00 165.83 46.34 o 11 4 0 54.42 43.11 21.87 o 12 4 0 41.38 48.74 26.01 o 13 4 0 5.68 -4.04 35.97 o 1 5 0 2062.15 2741.26 39.18 o 2 5 0 15244.00 16547.86 230.96 o 3 5 0 3258.53 3447.23 55.20 o 4 5 0 211.98 297.65 12.63 o 5 5 0 3064.35 3091.65 54.29 o 6 5 0 1250.71 1272.69 30.29 o 7 5 0 1077.09 1012.07 28.01 o 8 5 0 303.53 321.09 22.08 o 9 5 0 49.07 30.48 19.10 o 10 5 0 178.47 133.62 29.67 o 11 5 0 53.43 55.57 23.25 o 12 5 0 12.06 9.16 25.02 o 0 6 0 1431.84 1420.99 35.72 o 1 6 0 2926.16 3339.64 51.87 o 2 6 0 32.12 36.72 4.20 o 3 6 0 7032.55 6686.26 99.80 o 4 6 0 3259.77 3025.25 51.74 o 5 6 0 4287.91 4090.52 68.52 o 6 6 0 2519.19 2586.52 61.83 o 7 6 0 2122.73 2035.15 55.50 o 8 6 0 523.44 584.21 32.30 o 9 6 0 91.26 75.32 22.23 o 10 6 0 217.11 248.04 99.12 o 11 6 0 53.29 50.46 24.36 o 12 6 0 8.19 52.94 62.30 o 1 7 0 4209.70 3798.34 59.22 o 2 7 0 529.73 593.26 18.52 o 3 7 0 218.45 196.87 9.67 o 4 7 0 888.46 1010.18 23.31 o 5 7 0 18.64 24.54 6.34 o 6 7 0 55.04 44.76 7.89 o 7 7 0 41.64 29.86 9.59 o 8 7 0 1.03 35.13 15.65 o 9 7 0 16.09 7.22 15.80 o 10 7 0 33.47 52.85 22.51 o 11 7 0 8.10 51.31 53.53 o 12 7 0 0.77 63.45 27.88 o 0 8 0 7153.61 7813.53 162.09 o 1 8 0 728.70 688.80 16.47 o 2 8 0 1367.59 1446.73 25.31 o 3 8 0 2.00 5.00 3.91 o 4 8 0 656.93 638.48 18.72 o 5 8 0 650.55 655.65 27.28 o 6 8 0 62.71 71.17 11.10 o 7 8 0 356.22 354.11 24.26 o 8 8 0 78.61 51.23 18.67 o 9 8 0 15.66 25.81 17.19 o 10 8 0 14.42 62.43 24.54 o 11 8 0 26.06 41.82 71.62 o 12 8 0 3.04 25.19 31.05 o 1 9 0 4934.75 5407.79 82.87 o 2 9 0 3247.44 3372.46 55.70 o 3 9 0 192.30 242.77 11.60 o 4 9 0 594.54 537.54 19.38 o 5 9 0 8.76 4.52 7.20 o 6 9 0 117.34 127.01 13.34 o 7 9 0 9.17 33.73 12.62 o 8 9 0 58.29 58.52 16.87 o 9 9 0 32.90 56.71 19.54 o 10 9 0 15.50 40.73 23.75 o 11 9 0 1.31 21.81 23.62 o 12 9 0 0.19 46.08 50.97 o 0 10 0 10236.43 10271.79 212.51 o 1 10 0 9153.04 10070.69 147.38 o 2 10 0 3950.44 4291.21 69.42 o 3 10 0 3609.89 3579.87 54.70 o 4 10 0 2657.66 2578.40 54.37 o 5 10 0 702.85 657.03 25.64 o 6 10 0 5.85 -0.80 8.67 o 7 10 0 404.20 376.84 28.31 o 8 10 0 283.30 305.04 30.31 o 9 10 0 171.09 191.04 26.60 o 10 10 0 78.91 42.37 25.51 o 11 10 0 52.66 112.58 33.47 o 1 11 0 301.03 356.63 19.79 o 2 11 0 284.69 345.78 23.46 o 3 11 0 76.68 68.79 9.28 o 4 11 0 30.70 27.81 15.65 o 5 11 0 16.12 14.87 9.03 o 6 11 0 27.96 36.53 12.19 o 7 11 0 56.72 47.38 12.08 o 8 11 0 27.07 18.16 17.62 o 9 11 0 109.97 82.79 21.34 o 10 11 0 129.06 119.01 30.82 o 11 11 0 16.82 34.79 59.38 o 0 12 0 65.10 38.90 9.10 o 1 12 0 420.40 525.26 30.61 o 2 12 0 55.24 84.78 8.93 o 3 12 0 113.83 101.33 11.85 o 4 12 0 694.87 652.26 25.91 o 5 12 0 11.91 12.52 9.60 o 6 12 0 52.65 60.04 13.33 o 7 12 0 20.45 18.05 11.03 o 8 12 0 172.75 180.38 26.83 o 9 12 0 144.56 114.69 25.77 o 10 12 0 24.47 84.76 35.81 o 11 12 0 2.83 8.74 38.73 o 1 13 0 117.07 196.99 13.80 o 2 13 0 11.40 31.72 8.41 o 3 13 0 13.47 22.92 8.75 o 4 13 0 173.26 203.35 16.37 o 5 13 0 19.62 15.24 8.90 o 6 13 0 3.13 12.13 10.65 o 7 13 0 128.21 124.43 16.34 o 8 13 0 26.86 24.25 18.67 o 9 13 0 21.93 38.10 26.53 o 10 13 0 4.04 54.30 29.89 o 11 13 0 6.57 49.16 47.57 o 0 14 0 106.78 153.95 25.04 o 1 14 0 471.57 435.97 27.79 o 2 14 0 826.82 772.76 28.08 o 3 14 0 1151.57 1109.79 35.37 o 4 14 0 656.02 710.98 47.58 o 5 14 0 2.02 22.92 9.77 o 6 14 0 24.42 47.46 17.17 o 7 14 0 29.83 47.77 12.15 o 8 14 0 103.03 113.30 25.10 o 9 14 0 30.50 -0.79 23.39 o 10 14 0 6.64 6.53 31.33 o 1 15 0 83.89 90.08 11.00 o 2 15 0 271.86 276.60 24.47 o 3 15 0 300.22 367.37 21.33 o 4 15 0 5.37 9.37 9.15 o 5 15 0 401.94 385.57 27.86 o 6 15 0 278.00 295.19 29.34 o 7 15 0 19.53 36.92 12.53 o 8 15 0 14.35 33.53 17.36 o 9 15 0 65.59 17.62 24.76 o 10 15 0 5.04 -17.83 59.43 o 0 16 0 460.49 480.21 63.53 o 1 16 0 399.18 334.53 20.39 o 2 16 0 1285.54 1233.45 36.98 o 3 16 0 1877.68 1751.22 52.57 o 4 16 0 1398.26 1402.13 46.95 o 5 16 0 439.86 441.49 44.57 o 6 16 0 799.01 761.42 40.44 o 7 16 0 527.40 496.69 33.50 o 8 16 0 403.36 383.54 39.29 o 9 16 0 148.89 142.34 32.29 o 1 17 0 306.82 359.20 24.23 o 2 17 0 510.19 461.35 24.97 o 3 17 0 0.10 22.99 10.68 o 4 17 0 31.80 37.66 12.05 o 5 17 0 72.72 88.69 14.42 o 6 17 0 95.00 114.81 18.51 o 7 17 0 35.67 39.50 18.18 o 8 17 0 0.42 7.63 18.33 o 9 17 0 40.86 41.76 24.63 o 0 18 0 1.76 -3.28 12.36 o 1 18 0 2.54 12.79 8.66 o 2 18 0 0.32 -5.72 9.65 o 3 18 0 115.01 110.20 16.22 o 4 18 0 0.98 15.18 11.71 o 5 18 0 30.46 0.33 12.25 o 6 18 0 0.12 11.45 12.60 o 7 18 0 0.10 13.74 17.16 o 8 18 0 0.19 4.41 19.85 o 9 18 0 1.27 12.39 24.15 o 1 19 0 0.13 1.70 8.52 o 2 19 0 85.68 50.00 16.68 o 3 19 0 134.22 135.65 21.81 o 4 19 0 26.96 37.68 13.92 o 5 19 0 79.44 61.08 14.64 o 6 19 0 175.91 161.36 21.50 o 7 19 0 166.72 197.88 29.10 o 8 19 0 108.65 103.32 28.10 o 9 19 0 33.89 16.92 46.29 o 0 20 0 401.10 449.94 88.16 o 1 20 0 264.14 286.28 27.73 o 2 20 0 363.50 402.96 34.31 o 3 20 0 283.31 307.24 36.40 o 4 20 0 374.32 384.91 30.33 o 5 20 0 312.76 363.88 30.35 o 6 20 0 171.48 206.18 24.38 o 7 20 0 75.57 98.06 25.59 o 8 20 0 45.70 55.43 26.16 o 9 20 0 33.23 -24.47 44.80 o 1 21 0 2.40 12.55 14.47 o 2 21 0 70.08 90.29 28.05 o 3 21 0 48.13 52.37 18.83 o 4 21 0 5.10 -6.40 14.84 o 5 21 0 11.36 15.67 14.94 o 6 21 0 66.58 114.53 19.59 o 7 21 0 15.80 8.39 23.94 o 8 21 0 29.16 112.44 43.36 o 0 22 0 1602.01 1467.42 124.61 o 1 22 0 1104.70 1179.14 57.84 o 2 22 0 559.67 608.29 45.41 o 3 22 0 893.54 782.60 63.92 o 4 22 0 739.10 719.66 59.99 o 5 22 0 425.29 404.05 37.40 o 6 22 0 179.64 176.19 21.65 o 7 22 0 157.15 118.05 29.35 o 1 23 0 52.06 118.88 24.70 o 2 23 0 6.91 15.50 15.91 o 3 23 0 0.11 -15.45 15.45 o 4 23 0 4.02 -13.03 14.20 o 5 23 0 0.43 -11.52 21.61 o 6 23 0 9.50 18.78 18.61 o 7 23 0 95.86 189.63 71.62 o 0 24 0 168.61 195.37 47.03 o 1 24 0 194.38 183.26 30.63 o 2 24 0 97.40 100.44 19.21 o 3 24 0 18.18 32.22 20.25 o 4 24 0 4.48 12.68 16.54 o 5 24 0 3.05 -29.22 43.11 o 1 25 0 46.71 12.57 21.88 o 2 25 0 3.52 26.51 33.68 o 3 25 0 5.15 -18.54 18.54 o 4 25 0 2.40 -7.22 35.28 o 5 25 0 0.38 24.16 24.36 o 0 26 0 962.82 1081.36 121.52 o 1 26 0 856.85 929.76 79.81 o 2 26 0 288.23 359.03 68.10 o 3 26 0 101.53 107.80 42.78 o 4 26 0 199.29 196.54 46.40 o -13 1 1 3.47 -2.87 26.60 o -12 1 1 20.00 31.36 19.80 o -11 1 1 18.94 40.84 13.93 o -10 1 1 13.47 23.69 13.46 o -9 1 1 233.20 245.30 21.62 o -8 1 1 79.10 67.48 12.88 o -7 1 1 251.64 319.40 16.32 o -6 1 1 153.34 118.42 9.87 o -5 1 1 328.47 374.69 15.23 o -4 1 1 10.08 38.48 4.89 o -3 1 1 946.34 851.73 17.24 o -2 1 1 54.52 104.73 10.30 o -1 1 1 5973.98 6518.83 111.58 o 0 1 1 6623.61 9191.77 156.30 o 1 1 1 489.35 718.15 13.02 o 2 1 1 15.98 12.91 2.95 o 3 1 1 415.48 436.37 12.11 o 4 1 1 1181.02 1012.69 22.57 o 5 1 1 17.41 10.95 5.25 o 6 1 1 584.15 494.55 26.03 o 7 1 1 63.35 79.84 9.96 o 8 1 1 158.18 172.70 13.79 o 9 1 1 176.99 205.63 20.93 o 10 1 1 173.86 201.95 28.51 o 11 1 1 87.17 107.90 33.09 o -13 2 1 77.74 137.24 42.99 o -12 2 1 103.60 162.72 32.24 o -11 2 1 269.34 332.81 27.03 o -10 2 1 596.01 556.33 33.85 o -9 2 1 375.55 355.88 25.53 o -8 2 1 51.01 31.57 13.96 o -7 2 1 2301.60 2107.53 42.85 o -6 2 1 4125.52 4114.15 69.01 o -5 2 1 3937.69 4076.73 66.15 o -4 2 1 1618.29 1730.82 31.77 o -3 2 1 5725.71 6171.97 90.41 o -2 2 1 523.31 487.79 10.83 o -1 2 1 3185.58 3721.80 53.93 o 0 2 1 4404.22 5054.41 79.05 o 1 2 1 854.27 863.15 17.12 o 2 2 1 16.19 27.60 3.63 o 3 2 1 1670.84 1717.27 30.91 o 4 2 1 3869.35 4104.63 65.90 o 5 2 1 32.40 48.34 6.82 o 6 2 1 2.87 -4.55 7.57 o 7 2 1 2.53 -1.83 6.86 o 8 2 1 12.26 16.04 8.37 o 9 2 1 48.91 75.17 13.35 o 10 2 1 50.41 57.39 20.78 o 11 2 1 0.05 16.81 26.07 o 12 2 1 1.53 57.89 28.20 o -13 3 1 4.55 45.78 53.21 o -12 3 1 16.01 53.15 21.79 o -11 3 1 73.29 118.00 22.80 o -10 3 1 190.88 240.28 24.93 o -9 3 1 122.50 168.05 30.03 o -8 3 1 7.37 1.92 8.93 o -7 3 1 940.44 913.22 25.71 o -6 3 1 5279.24 5157.67 83.55 o -5 3 1 5089.46 5014.26 79.45 o -4 3 1 13770.36 15136.92 214.42 o -3 3 1 28046.89 28698.55 395.01 o -2 3 1 851.92 1307.30 23.68 o -1 3 1 10550.19 13593.42 188.29 o 0 3 1 41338.69 45486.65 760.70 o 1 3 1 4632.33 5864.80 104.98 o 2 3 1 22518.43 25552.18 351.92 o 3 3 1 13726.76 13543.32 177.98 o 4 3 1 1029.18 973.16 22.18 o 5 3 1 2609.09 2500.64 46.01 o 6 3 1 4813.12 4783.67 79.98 o 7 3 1 1498.09 1440.19 34.51 o 8 3 1 448.77 473.08 22.47 o 9 3 1 297.45 301.73 28.73 o 10 3 1 210.74 245.77 33.38 o 11 3 1 76.32 118.09 40.22 o 12 3 1 33.78 43.52 33.52 o -13 4 1 0.85 65.77 32.36 o -12 4 1 3.97 21.75 24.63 o -11 4 1 52.94 47.50 22.36 o -10 4 1 38.59 62.70 18.15 o -9 4 1 5.07 22.22 11.02 o -8 4 1 453.16 405.35 22.76 o -7 4 1 510.81 458.28 31.74 o -6 4 1 713.01 706.31 20.93 o -5 4 1 414.51 463.85 17.24 o -4 4 1 50.29 39.75 5.20 o -3 4 1 265.41 241.49 9.53 o -2 4 1 202.43 152.01 9.41 o -1 4 1 1385.49 1605.09 26.97 o 0 4 1 9889.35 11348.00 158.44 o 1 4 1 1779.70 2043.87 36.78 o 2 4 1 2851.71 2764.21 43.94 o 3 4 1 209.87 155.53 10.93 o 4 4 1 325.42 409.60 19.95 o 5 4 1 103.99 91.93 8.67 o 6 4 1 32.56 21.32 7.45 o 7 4 1 114.99 109.22 11.33 o 8 4 1 14.07 34.78 9.10 o 9 4 1 132.53 106.31 20.60 o 10 4 1 4.12 20.81 20.30 o 11 4 1 3.70 55.25 24.81 o 12 4 1 0.01 -11.92 31.50 o -13 5 1 1.34 36.88 32.11 o -12 5 1 4.63 38.18 25.45 o -11 5 1 0.02 20.46 20.55 o -10 5 1 137.39 187.36 25.84 o -9 5 1 0.61 23.21 10.63 o -8 5 1 23.05 20.90 12.75 o -7 5 1 92.70 125.84 11.29 o -6 5 1 24.49 18.95 6.50 o -5 5 1 5.47 8.75 5.26 o -4 5 1 6393.83 6627.78 100.19 o -3 5 1 2375.32 2483.66 41.91 o -2 5 1 25.38 41.89 4.43 o -1 5 1 1282.13 1273.60 23.13 o 0 5 1 1712.73 1516.51 26.01 o 1 5 1 2959.29 2604.49 46.25 o 2 5 1 3918.49 3572.08 62.28 o 3 5 1 360.25 428.49 13.15 o 4 5 1 2.52 8.44 4.59 o 5 5 1 19.85 25.41 7.83 o 6 5 1 13.72 15.30 6.93 o 7 5 1 48.80 80.97 10.52 o 8 5 1 69.47 62.83 12.89 o 9 5 1 0.20 -0.54 13.92 o 10 5 1 5.49 16.11 26.23 o 11 5 1 0.06 59.59 24.32 o 12 5 1 4.24 54.57 35.97 o -12 6 1 0.14 10.79 32.35 o -11 6 1 2.99 -0.53 21.74 o -10 6 1 67.65 59.32 30.06 o -9 6 1 83.27 116.17 20.66 o -8 6 1 7.64 1.97 8.69 o -7 6 1 22.52 30.95 7.91 o -6 6 1 274.74 288.33 15.42 o -5 6 1 6.05 7.72 5.11 o -4 6 1 4304.19 3989.48 64.79 o -3 6 1 4236.79 4438.16 69.53 o -2 6 1 56.15 16.54 3.67 o -1 6 1 1.02 24.44 3.62 o 0 6 1 145.73 201.41 8.26 o 1 6 1 5913.96 6559.17 106.56 o 2 6 1 7481.48 7206.21 117.55 o 3 6 1 1024.31 1065.38 22.43 o 4 6 1 383.57 414.67 14.64 o 5 6 1 941.52 925.89 23.66 o 6 6 1 48.66 61.27 8.49 o 7 6 1 156.11 185.61 18.75 o 8 6 1 268.91 338.56 35.11 o 9 6 1 1.94 29.40 15.16 o 10 6 1 3.88 -4.65 16.78 o 11 6 1 12.48 86.64 40.60 o 12 6 1 1.24 -3.41 28.18 o -12 7 1 5.23 -15.36 27.24 o -11 7 1 21.26 26.64 24.69 o -10 7 1 36.22 17.38 20.60 o -9 7 1 1.01 4.86 14.71 o -8 7 1 255.11 232.91 25.20 o -7 7 1 1177.09 1109.23 34.81 o -6 7 1 1418.14 1349.13 31.67 o -5 7 1 1112.04 1026.09 24.88 o -4 7 1 687.33 642.97 17.94 o -3 7 1 1346.89 1514.52 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