#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2213681.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_2213681_Fobs loop_ _publ_author_name 'Aghabozorg, Hossein' 'Sadr-khanlou, Elahe' 'Soleimannejad, Janet' 'Adams, Harry' _publ_section_title ; Diaquabis(3-carboxypyridine-2-carboxylato-\k^2^N,O^2^)zinc(II) ; _journal_coeditor_code BQ2016 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1769 _journal_volume 63 _journal_year 2007 _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 95.317 _cell_angle_gamma 90.000 _cell_length_a 9.30400 _cell_length_b 7.9090 _cell_length_c 10.2760 _exptl_crystal_F_000 440.00 _reflns_d_resolution_high 0.7709 _[local]_cod_data_source_file bq2016Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ilam27m P2(1)/n R = 0.02 ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 241.15 _shelx_f_squared_multiplier 0.010 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+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 _refln_sint/lambda 2 0 0 46085.63 46085.63 2146.76 o 0.10795 4 0 0 39107.20 39107.20 1977.55 o 0.21589 6 0 0 129513.26 129513.26 3598.79 o 0.32384 8 0 0 303638.13 303638.13 5510.34 o 0.43178 10 0 0 2431.05 2431.05 493.06 o 0.53973 12 0 0 6696.70 6696.70 818.33 o 0.64767 1 1 0 210086.55 210086.55 4583.52 o 0.08312 2 1 0 41886.10 41886.10 2046.61 o 0.12510 3 1 0 9271.99 9271.99 962.91 o 0.17382 4 1 0 65092.79 65092.79 2551.33 o 0.22496 5 1 0 41638.78 41638.78 2040.56 o 0.27717 6 1 0 91.34 91.34 95.57 o 0.32995 7 1 0 179289.64 179289.64 4234.26 o 0.38306 8 1 0 100507.45 100507.45 3170.29 o 0.43638 9 1 0 136294.64 136294.64 3691.81 o 0.48985 10 1 0 3332.13 3332.13 577.25 o 0.54342 11 1 0 68946.59 68946.59 2625.77 o 0.59705 12 1 0 5192.08 5192.08 720.56 o 0.65075 13 1 0 13488.58 13488.58 1161.40 o 0.70449 0 2 0 134227.70 134227.70 3663.71 o 0.12644 1 2 0 388921.38 388921.38 6236.36 o 0.13748 2 2 0 398550.28 398550.28 6313.08 o 0.16625 3 2 0 85872.42 85872.42 2930.40 o 0.20544 4 2 0 997816.00 997816.00 9989.07 o 0.25019 5 2 0 13582.33 13582.33 1165.43 o 0.29801 6 2 0 1558.22 1558.22 394.74 o 0.34764 7 2 0 15480.56 15480.56 1244.21 o 0.39840 8 2 0 19675.50 19675.50 1402.69 o 0.44991 9 2 0 47794.61 47794.61 2186.20 o 0.50194 10 2 0 59612.36 59612.36 2441.56 o 0.55434 11 2 0 215.84 215.84 146.92 o 0.60701 12 2 0 16240.69 16240.69 1274.39 o 0.65990 13 2 0 3.68 3.68 19.19 o 0.71294 1 3 0 257266.14 257266.14 5072.14 o 0.19719 2 3 0 300965.41 300965.41 5486.03 o 0.21822 3 3 0 136239.34 136239.34 3691.06 o 0.24937 4 3 0 7343.24 7343.24 856.93 o 0.28736 5 3 0 113330.23 113330.23 3366.46 o 0.32984 6 3 0 18045.25 18045.25 1343.33 o 0.37529 7 3 0 87855.37 87855.37 2964.04 o 0.42274 8 3 0 7589.21 7589.21 871.16 o 0.47160 9 3 0 97944.80 97944.80 3129.61 o 0.52147 10 3 0 17172.99 17172.99 1310.46 o 0.57208 11 3 0 28446.95 28446.95 1686.62 o 0.62326 12 3 0 3157.45 3157.45 561.91 o 0.67487 13 3 0 16583.33 16583.33 1287.76 o 0.72682 0 4 0 20675.10 20675.10 1437.88 o 0.25288 1 4 0 5358.00 5358.00 731.98 o 0.25857 2 4 0 383113.78 383113.78 6189.62 o 0.27495 3 4 0 6285.88 6285.88 792.84 o 0.30027 4 4 0 75330.01 75330.01 2744.63 o 0.33250 5 4 0 36472.23 36472.23 1909.77 o 0.36983 6 4 0 71517.83 71517.83 2674.28 o 0.41087 7 4 0 28321.27 28321.27 1682.89 o 0.45463 8 4 0 32399.75 32399.75 1799.99 o 0.50038 9 4 0 16124.11 16124.11 1269.81 o 0.54763 10 4 0 32628.24 32628.24 1806.33 o 0.59603 11 4 0 4176.51 4176.51 646.26 o 0.64531 12 4 0 7411.94 7411.94 860.93 o 0.69529 13 4 0 18753.95 18753.95 1369.45 o 0.74582 1 5 0 13745.92 13745.92 1172.43 o 0.32067 2 5 0 3764.72 3764.72 613.57 o 0.33402 3 5 0 193489.59 193489.59 4398.75 o 0.35515 4 5 0 69.01 69.01 83.07 o 0.38279 5 5 0 213949.91 213949.91 4625.47 o 0.41562 6 5 0 59401.78 59401.78 2437.25 o 0.45253 7 5 0 26540.04 26540.04 1629.11 o 0.49260 8 5 0 1874.63 1874.63 432.97 o 0.53512 9 5 0 41342.48 41342.48 2033.28 o 0.57955 10 5 0 2764.30 2764.30 525.77 o 0.62548 11 5 0 16518.35 16518.35 1285.24 o 0.67260 12 5 0 5.60 5.60 23.67 o 0.72069 13 5 0 19884.64 19884.64 1410.13 o 0.76956 0 6 0 210714.19 210714.19 4590.36 o 0.37931 1 6 0 2529.54 2529.54 502.95 o 0.38314 2 6 0 193657.25 193657.25 4400.65 o 0.39438 3 6 0 6014.32 6014.32 775.52 o 0.41243 4 6 0 2226.60 2226.60 471.87 o 0.43645 5 6 0 26949.03 26949.03 1641.62 o 0.46552 6 6 0 199098.08 199098.08 4462.04 o 0.49875 7 6 0 87.47 87.47 93.53 o 0.53537 8 6 0 7444.30 7444.30 862.80 o 0.57473 9 6 0 14.90 14.90 38.59 o 0.61631 10 6 0 2945.66 2945.66 542.74 o 0.65968 11 6 0 773.53 773.53 278.12 o 0.70453 12 6 0 23351.67 23351.67 1528.13 o 0.75057 13 6 0 1031.03 1031.03 321.10 o 0.79761 1 7 0 70208.02 70208.02 2649.68 o 0.44581 2 7 0 4153.05 4153.05 644.44 o 0.45551 3 7 0 2574.34 2574.34 507.38 o 0.47123 4 7 0 35744.84 35744.84 1890.63 o 0.49239 5 7 0 26542.74 26542.74 1629.19 o 0.51833 6 7 0 1092.70 1092.70 330.56 o 0.54837 7 7 0 85216.34 85216.34 2919.18 o 0.58187 8 7 0 3294.87 3294.87 574.01 o 0.61828 9 7 0 29524.36 29524.36 1718.27 o 0.65711 10 7 0 7470.07 7470.07 864.30 o 0.69795 11 7 0 13848.07 13848.07 1176.78 o 0.74048 12 7 0 738.44 738.44 271.74 o 0.78442 13 7 0 15838.58 15838.58 1258.51 o 0.82954 0 8 0 10645.47 10645.47 1031.77 o 0.50575 1 8 0 132.42 132.42 115.07 o 0.50862 2 8 0 107961.12 107961.12 3285.74 o 0.51714 3 8 0 1267.71 1267.71 356.05 o 0.53104 4 8 0 87160.81 87160.81 2952.30 o 0.54990 5 8 0 2935.96 2935.96 541.84 o 0.57325 6 8 0 23139.04 23139.04 1521.15 o 0.60055 7 8 0 607.16 607.16 246.41 o 0.63129 8 8 0 12552.51 12552.51 1120.38 o 0.66500 9 8 0 7.67 7.67 27.70 o 0.70124 10 8 0 8238.93 8238.93 907.69 o 0.73966 11 8 0 5641.65 5641.65 751.11 o 0.77991 12 8 0 1165.75 1165.75 341.43 o 0.82174 13 8 0 399.73 399.73 199.93 o 0.86492 1 9 0 5176.28 5176.28 719.46 o 0.57153 2 9 0 90.41 90.41 95.09 o 0.57912 3 9 0 60939.05 60939.05 2468.58 o 0.59156 4 9 0 174.94 174.94 132.26 o 0.60855 5 9 0 23463.14 23463.14 1531.77 o 0.62973 6 9 0 2171.05 2171.05 465.95 o 0.65467 7 9 0 21434.87 21434.87 1464.07 o 0.68298 8 9 0 5182.15 5182.15 719.87 o 0.71426 9 9 0 4384.44 4384.44 662.15 o 0.74812 10 9 0 1734.49 1734.49 416.47 o 0.78424 11 9 0 22868.30 22868.30 1512.23 o 0.82232 12 9 0 745.76 745.76 273.09 o 0.86209 13 9 0 3611.21 3611.21 600.93 o 0.90335 0 10 0 11896.66 11896.66 1090.72 o 0.63219 1 10 0 1371.27 1371.27 370.31 o 0.63449 2 10 0 12008.22 12008.22 1095.82 o 0.64134 3 10 0 0.25 0.25 5.00 o 0.65260 4 10 0 56116.80 56116.80 2368.90 o 0.66804 5 10 0 329.42 329.42 181.50 o 0.68738 6 10 0 4822.68 4822.68 694.46 o 0.71031 7 10 0 217.00 217.00 147.31 o 0.73648 8 10 0 8808.31 8808.31 938.53 o 0.76557 9 10 0 275.81 275.81 166.07 o 0.79726 10 10 0 5373.22 5373.22 733.02 o 0.83125 11 10 0 2975.35 2975.35 545.47 o 0.86726 12 10 0 7831.58 7831.58 884.96 o 0.90507 13 10 0 1119.96 1119.96 334.66 o 0.94444 1 11 0 4430.75 4430.75 665.64 o 0.69750 2 11 0 125.85 125.85 112.18 o 0.70374 3 11 0 43962.09 43962.09 2096.71 o 0.71401 4 11 0 343.44 343.44 185.32 o 0.72815 5 11 0 19176.39 19176.39 1384.79 o 0.74594 6 11 0 464.69 464.69 215.57 o 0.76711 7 11 0 12888.48 12888.48 1135.27 o 0.79141 8 11 0 2563.19 2563.19 506.28 o 0.81855 9 11 0 640.00 640.00 252.98 o 0.84826 10 11 0 2601.82 2601.82 510.08 o 0.88028 11 11 0 5414.76 5414.76 735.85 o 0.91437 12 11 0 710.31 710.31 266.52 o 0.95030 13 11 0 1582.14 1582.14 397.76 o 0.98788 -13 0 1 18625.48 18625.48 1364.75 o 0.69881 -11 0 1 139553.36 139553.36 3735.68 o 0.59118 -9 0 1 562.69 562.69 237.21 o 0.48368 -7 0 1 426314.94 426314.94 6529.28 o 0.37644 -5 0 1 405279.72 405279.72 6366.16 o 0.26976 -3 0 1 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4565.98 o 0.09893 2 1 1 212769.56 212769.56 4612.69 o 0.13789 3 1 1 9706.04 9706.04 985.19 o 0.18458 4 1 1 301749.28 301749.28 5493.17 o 0.23441 5 1 1 3857.77 3857.77 621.11 o 0.28575 6 1 1 321128.50 321128.50 5666.82 o 0.33792 7 1 1 5447.94 5447.94 738.10 o 0.39057 8 1 1 206388.16 206388.16 4543.00 o 0.44354 9 1 1 3702.09 3702.09 608.45 o 0.49673 10 1 1 16547.81 16547.81 1286.38 o 0.55007 11 1 1 2229.37 2229.37 472.16 o 0.60352 12 1 1 12118.41 12118.41 1100.84 o 0.65706 13 1 1 916.84 916.84 302.79 o 0.71066 -13 2 1 7084.63 7084.63 841.70 o 0.71016 -12 2 1 208.92 208.92 144.54 o 0.65726 -11 2 1 41018.54 41018.54 2025.30 o 0.60455 -10 2 1 11172.72 11172.72 1057.01 o 0.55208 -9 2 1 75821.41 75821.41 2753.57 o 0.49993 -8 2 1 1100.65 1100.65 331.76 o 0.44822 -7 2 1 162250.81 162250.81 4028.04 o 0.39710 -6 2 1 359.00 359.00 189.47 o 0.34686 -5 2 1 31864.44 31864.44 1785.06 o 0.29792 -4 2 1 1916.95 1916.95 437.83 o 0.25105 -3 2 1 814208.38 814208.38 9023.35 o 0.20767 -2 2 1 11127.75 11127.75 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58445.56 2417.55 o 0.32976 -4 3 1 203472.11 203472.11 4510.79 o 0.28812 -3 3 1 22567.46 22567.46 1502.25 o 0.25121 -2 3 1 385188.41 385188.41 6206.35 o 0.22143 -1 3 1 148987.58 148987.58 3859.89 o 0.20195 0 3 1 3548.74 3548.74 595.71 o 0.19585 1 3 1 691.95 691.95 263.05 o 0.20435 2 3 1 370232.03 370232.03 6084.67 o 0.22580 3 3 1 1595.34 1595.34 399.42 o 0.25699 4 3 1 277045.03 277045.03 5263.51 o 0.29482 5 3 1 27836.29 27836.29 1668.42 o 0.33709 6 3 1 98440.47 98440.47 3137.52 o 0.38231 7 3 1 1500.90 1500.90 387.41 o 0.42956 8 3 1 26943.00 26943.00 1641.43 o 0.47823 9 3 1 1983.99 1983.99 445.42 o 0.52793 10 3 1 46068.12 46068.12 2146.35 o 0.57840 11 3 1 18.60 18.60 43.12 o 0.62945 12 3 1 7667.97 7667.97 875.67 o 0.68096 13 3 1 1751.61 1751.61 418.52 o 0.73281 -13 4 1 1508.94 1508.94 388.45 o 0.74316 -12 4 1 1331.66 1331.66 364.92 o 0.69278 -11 4 1 17432.28 17432.28 1320.31 o 0.64299 -10 4 1 1128.89 1128.89 335.99 o 0.59393 -9 4 1 148055.06 148055.06 3847.79 o 0.54579 -8 4 1 2279.21 2279.21 477.41 o 0.49886 -7 4 1 2569.44 2569.44 506.90 o 0.45349 -6 4 1 1499.18 1499.18 387.19 o 0.41021 -5 4 1 91519.21 91519.21 3025.21 o 0.36975 -4 4 1 54151.16 54151.16 2327.04 o 0.33315 -3 4 1 451122.91 451122.91 6716.57 o 0.30180 -2 4 1 8381.67 8381.67 915.51 o 0.27751 -1 4 1 410496.69 410496.69 6407.00 o 0.26222 0 4 1 10838.03 10838.03 1041.06 o 0.25755 1 4 1 1110.88 1110.88 333.30 o 0.26408 2 4 1 4775.23 4775.23 691.03 o 0.28101 3 4 1 157692.44 157692.44 3971.05 o 0.30662 4 4 1 41256.83 41256.83 2031.18 o 0.33897 5 4 1 142360.22 142360.22 3773.07 o 0.37630 6 4 1 3940.21 3940.21 627.71 o 0.41730 7 4 1 52055.76 52055.76 2281.57 o 0.46097 8 4 1 9544.98 9544.98 976.98 o 0.50664 9 4 1 59584.12 59584.12 2440.99 o 0.55380 10 4 1 1.27 1.27 11.28 o 0.60210 11 4 1 22576.69 22576.69 1502.55 o 0.65130 12 4 1 0.82 0.82 9.05 o 0.70120 13 4 1 18177.47 18177.47 1348.24 o 0.75166 -13 5 1 22586.81 22586.81 1502.89 o 0.76698 -12 5 1 19594.63 19594.63 1399.81 o 0.71827 -11 5 1 479.45 479.45 218.96 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