#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:01:15 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180943 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/23/2202349.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_2202349_Fobs loop_ _publ_author_name 'Yang, Shi-Yao' 'Long, La-Sheng' 'Huang, Rong-Bin' 'Zheng, Lan-Sun' 'Ng, Seik Weng' _publ_section_title ; Polymeric tetraaqua(1,2,4,5-benzenetetracarboxylato)(pyrazine)dinickel(II) dihydrate ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m734 _journal_page_last m735 _journal_volume 59 _journal_year 2003 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 96.175 _cell_angle_beta 101.872 _cell_angle_gamma 116.245 _cell_length_a 7.2005 _cell_length_b 8.0322 _cell_length_c 9.3735 _exptl_crystal_F_000 284.00 _reflns_d_resolution_high 0.7491 _cod_data_source_file bt6319Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 122.23 _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 1 0 0 560.94 596.34 10.26 o 2 0 0 42.89 42.16 4.72 o 3 0 0 146.35 151.59 8.76 o 4 0 0 4186.22 4930.76 79.58 o 5 0 0 1394.41 1268.30 46.90 o 6 0 0 67.45 76.72 15.68 o 7 0 0 0.80 19.12 7.94 o -8 1 0 543.40 504.48 37.69 o -7 1 0 36.85 64.36 14.00 o -6 1 0 112.85 102.63 16.61 o -5 1 0 140.92 134.11 12.74 o -4 1 0 1040.48 1015.39 26.10 o -3 1 0 695.44 697.69 16.05 o -2 1 0 7.02 5.59 2.67 o -1 1 0 19.94 23.69 2.83 o 0 1 0 151.72 153.10 5.18 o 1 1 0 3256.37 3508.42 31.31 o 2 1 0 741.65 716.52 14.64 o 3 1 0 167.74 148.29 8.70 o 4 1 0 177.57 177.15 13.54 o 5 1 0 658.24 606.01 28.34 o 6 1 0 70.98 73.85 15.61 o 7 1 0 286.46 285.87 28.27 o -8 2 0 49.76 71.23 20.01 o -7 2 0 376.18 348.45 27.64 o -6 2 0 585.78 567.83 27.43 o -5 2 0 1241.63 1292.25 37.03 o -4 2 0 27.43 37.43 5.12 o -3 2 0 975.48 1113.13 32.77 o -2 2 0 125.79 117.33 6.18 o -1 2 0 8197.22 8455.91 87.51 o 0 2 0 988.48 1056.89 49.31 o 1 2 0 317.62 342.60 10.09 o 2 2 0 1.47 7.19 4.39 o 3 2 0 1095.85 889.59 128.72 o 4 2 0 946.26 855.42 31.91 o 5 2 0 115.11 115.87 14.28 o 6 2 0 31.44 47.29 13.06 o -8 3 0 343.96 340.63 43.98 o -7 3 0 4.33 24.90 7.57 o -6 3 0 14.38 21.09 7.25 o -5 3 0 1714.61 1408.63 231.95 o -4 3 0 1968.10 2054.80 41.82 o -3 3 0 252.57 251.99 10.56 o -2 3 0 83.44 92.60 6.57 o -1 3 0 1265.17 1391.59 26.19 o 0 3 0 793.94 856.85 20.41 o 1 3 0 31.79 26.96 7.42 o 2 3 0 151.53 135.38 14.05 o 3 3 0 20.89 22.74 9.21 o 4 3 0 54.37 63.45 11.46 o 5 3 0 43.25 59.95 11.62 o 6 3 0 50.08 71.09 15.99 o -9 4 0 18.27 44.90 18.98 o -8 4 0 320.73 320.01 27.72 o -7 4 0 858.72 821.49 47.50 o -6 4 0 494.02 504.61 26.43 o -5 4 0 154.98 168.12 14.49 o -4 4 0 571.24 535.07 14.93 o -3 4 0 3407.09 3333.11 38.16 o -2 4 0 2510.59 2872.47 66.00 o -1 4 0 3880.67 4391.98 61.12 o 0 4 0 362.10 527.70 29.11 o 1 4 0 560.44 392.87 53.28 o 2 4 0 1285.90 1318.06 80.00 o 3 4 0 1215.01 1099.67 47.66 o 4 4 0 78.47 87.61 13.29 o 5 4 0 4.99 27.68 7.60 o -9 5 0 106.06 118.75 28.38 o -8 5 0 45.93 62.42 11.77 o -7 5 0 226.96 229.02 19.08 o -6 5 0 830.98 758.70 38.54 o -5 5 0 175.67 166.28 14.04 o -4 5 0 38.44 43.45 8.82 o -3 5 0 213.85 235.88 11.74 o -2 5 0 723.17 737.56 30.17 o -1 5 0 613.65 617.70 19.09 o 0 5 0 102.05 121.33 17.61 o 1 5 0 50.23 49.03 8.89 o 2 5 0 0.40 8.34 5.51 o 3 5 0 180.03 171.50 16.07 o 4 5 0 371.68 371.84 25.54 o 5 5 0 5.77 27.17 10.83 o -9 6 0 376.15 403.70 33.60 o -8 6 0 168.32 178.32 18.00 o -7 6 0 83.65 115.35 15.62 o -6 6 0 2.72 11.96 6.25 o -5 6 0 567.00 528.58 24.58 o -4 6 0 497.42 446.57 21.03 o -3 6 0 30.59 31.01 7.69 o -2 6 0 674.16 518.16 89.97 o -1 6 0 14.45 27.22 7.26 o 0 6 0 235.80 204.10 21.69 o 1 6 0 273.28 216.25 23.24 o 2 6 0 158.60 163.80 21.92 o 3 6 0 407.23 380.02 32.93 o 4 6 0 0.38 29.04 14.94 o -8 7 0 489.88 493.25 40.40 o -7 7 0 210.72 198.39 23.80 o -6 7 0 238.23 205.39 22.81 o -5 7 0 748.03 672.37 38.84 o -4 7 0 467.01 400.43 28.93 o -3 7 0 479.35 398.88 22.76 o -2 7 0 167.12 143.04 14.45 o -1 7 0 356.07 323.05 28.16 o 0 7 0 27.41 23.33 9.83 o 1 7 0 42.90 51.70 14.21 o 2 7 0 86.21 96.57 18.73 o -8 8 0 63.28 71.95 18.03 o -7 8 0 33.15 39.22 12.82 o -6 8 0 182.87 202.77 23.97 o -5 8 0 407.61 314.10 26.90 o -4 8 0 792.26 715.89 41.92 o -3 8 0 38.36 50.20 10.01 o -2 8 0 5.16 20.20 9.39 o -1 8 0 267.21 254.76 26.32 o 0 8 0 730.87 699.22 64.80 o 1 8 0 141.07 162.93 25.67 o -7 9 0 6.28 17.45 9.05 o -6 9 0 103.58 107.44 19.29 o -5 9 0 66.41 91.47 17.97 o -4 9 0 391.63 328.67 29.72 o -3 9 0 111.08 109.36 18.27 o -2 9 0 161.94 152.08 20.28 o -1 9 0 10.21 26.67 9.66 o 0 9 0 69.15 96.47 27.37 o -6 10 0 71.61 81.06 18.47 o -5 10 0 153.99 144.89 21.39 o -4 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760.43 41.92 o 6 -7 1 579.64 514.62 36.44 o 7 -7 1 39.86 44.57 13.55 o 8 -7 1 244.09 252.33 28.63 o -4 -6 1 51.87 65.67 16.47 o -3 -6 1 170.18 186.12 18.06 o -2 -6 1 272.24 253.15 19.55 o -1 -6 1 108.74 120.61 15.45 o 0 -6 1 56.87 86.32 11.26 o 1 -6 1 346.62 336.29 16.05 o 2 -6 1 207.57 196.91 13.87 o 3 -6 1 393.44 381.29 23.69 o 4 -6 1 373.04 324.47 24.66 o 5 -6 1 684.49 631.81 36.12 o 6 -6 1 2.53 11.71 5.98 o 7 -6 1 239.24 239.81 20.21 o 8 -6 1 294.75 318.59 29.23 o 9 -6 1 3.90 36.67 10.48 o -5 -5 1 364.07 330.15 24.75 o -4 -5 1 38.36 53.79 10.57 o -3 -5 1 409.61 405.97 24.77 o -2 -5 1 190.87 179.61 16.28 o -1 -5 1 1474.00 1370.78 69.36 o 0 -5 1 919.44 814.95 23.80 o 1 -5 1 15.74 34.44 5.94 o 2 -5 1 533.79 599.39 18.96 o 3 -5 1 705.81 706.95 20.46 o 4 -5 1 713.42 697.34 31.91 o 5 -5 1 868.59 827.45 31.30 o 6 -5 1 83.04 95.26 13.49 o 7 -5 1 160.73 179.86 16.85 o 8 -5 1 98.74 128.53 16.96 o 9 -5 1 362.04 362.39 45.64 o -5 -4 1 2.21 18.03 6.79 o -4 -4 1 639.84 583.63 29.21 o -3 -4 1 1103.69 1052.48 35.92 o -2 -4 1 69.68 59.17 10.05 o -1 -4 1 304.98 277.59 21.20 o 0 -4 1 1611.82 1725.58 34.43 o 1 -4 1 3852.85 4055.44 58.57 o 2 -4 1 1954.42 2004.05 41.75 o 3 -4 1 266.05 295.54 11.94 o 4 -4 1 1607.51 1603.78 37.84 o 5 -4 1 390.42 330.99 19.82 o 6 -4 1 561.15 544.50 27.86 o 7 -4 1 98.73 136.03 16.65 o 8 -4 1 91.20 149.05 20.42 o -6 -3 1 55.97 95.98 17.86 o -5 -3 1 34.31 52.26 11.01 o -4 -3 1 167.71 161.91 15.46 o -3 -3 1 1508.13 1456.07 39.31 o -2 -3 1 656.19 634.96 23.56 o -1 -3 1 343.25 339.79 11.34 o 0 -3 1 273.68 269.01 10.61 o 1 -3 1 1876.57 2121.52 39.90 o 2 -3 1 1763.46 1835.44 25.00 o 3 -3 1 1992.43 2081.89 38.93 o 4 -3 1 133.66 145.37 12.77 o 5 -3 1 0.91 4.59 4.90 o 6 -3 1 133.04 148.39 15.02 o 7 -3 1 1102.14 1082.32 59.94 o 8 -3 1 186.31 205.11 22.54 o -7 -2 1 103.38 109.82 20.15 o -6 -2 1 128.30 138.77 20.37 o -5 -2 1 196.73 178.01 16.09 o -4 -2 1 435.57 381.98 20.82 o -3 -2 1 3.81 15.42 5.73 o -2 -2 1 269.51 276.03 14.45 o -1 -2 1 381.91 391.44 10.06 o 0 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154.70 6.64 o 2 0 1 1457.85 1478.63 48.67 o 3 0 1 2207.71 2236.27 32.53 o 4 0 1 809.96 755.77 22.13 o 5 0 1 48.91 49.41 12.28 o 6 0 1 154.21 160.87 20.52 o 7 0 1 54.21 64.57 14.64 o -8 1 1 10.86 31.96 11.00 o -7 1 1 135.42 134.74 18.69 o -6 1 1 490.59 445.31 29.18 o -5 1 1 1616.86 1689.81 60.41 o -4 1 1 1754.20 1805.94 37.79 o -3 1 1 2368.47 2544.01 69.78 o -2 1 1 1.25 1.10 2.61 o -1 1 1 228.17 234.05 8.58 o 0 1 1 12562.03 13102.52 118.33 o 1 1 1 221.74 262.66 9.48 o 2 1 1 211.92 243.90 10.37 o 3 1 1 13.86 41.89 5.94 o 4 1 1 897.32 840.71 29.62 o 5 1 1 838.10 748.19 39.29 o 6 1 1 399.62 346.79 28.79 o 7 1 1 3.11 21.34 10.26 o -8 2 1 435.47 399.25 31.79 o -7 2 1 16.64 34.06 11.47 o -6 2 1 85.11 80.63 11.99 o -5 2 1 69.32 51.24 13.74 o -4 2 1 213.79 168.00 10.03 o -3 2 1 12.87 13.26 3.63 o -2 2 1 63.19 70.69 5.31 o -1 2 1 18.62 12.08 3.08 o 0 2 1 4033.27 4814.57 94.81 o 1 2 1 552.77 558.60 17.59 o 2 2 1 243.43 205.74 10.13 o 3 2 1 614.42 584.40 24.58 o 4 2 1 325.70 299.83 19.76 o 5 2 1 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o -8 8 1 335.67 318.45 33.62 o -7 8 1 99.14 121.53 21.86 o -6 8 1 223.66 229.42 25.85 o -5 8 1 362.69 314.60 28.28 o -4 8 1 74.26 87.65 17.10 o -3 8 1 437.29 403.12 25.65 o -2 8 1 148.95 144.89 21.69 o -1 8 1 341.24 324.26 30.24 o 0 8 1 58.49 63.34 15.77 o 1 8 1 13.06 26.26 11.07 o -7 9 1 10.72 24.84 11.18 o -6 9 1 154.95 161.48 22.93 o -5 9 1 134.84 128.94 21.65 o -4 9 1 544.56 445.27 33.77 o -3 9 1 38.27 49.61 13.76 o -2 9 1 10.79 24.49 9.75 o -1 9 1 156.93 161.76 24.30 o -6 10 1 24.01 76.75 30.14 o -5 10 1 60.27 74.51 17.25 o -4 10 1 105.05 119.76 30.93 o -3 10 1 38.15 60.32 20.91 o 1 -10 2 73.84 110.14 26.53 o 2 -10 2 249.72 225.46 25.71 o 3 -10 2 124.97 132.37 29.65 o 4 -10 2 47.21 56.89 21.31 o 5 -10 2 10.70 32.92 11.32 o 6 -10 2 12.98 28.03 11.01 o 0 -9 2 40.22 57.96 21.53 o 1 -9 2 188.48 190.11 22.82 o 2 -9 2 18.71 25.36 9.27 o 3 -9 2 92.62 117.12 26.80 o 4 -9 2 217.59 189.00 23.20 o 5 -9 2 117.58 147.69 22.43 o 6 -9 2 149.84 156.15 22.45 o 7 -9 2 114.03 150.81 23.20 o -2 -8 2 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