#------------------------------------------------------------------------------ #$Date: 2010-11-03 10:57:48 +0200 (Wed, 03 Nov 2010) $ #$Revision: 1704 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2227023.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_2227023_Fobs loop_ _publ_author_name 'Mei, Chong-Zhen' 'Xiong, Han-Lin' 'Zhang, Peng' _publ_section_title ; catena-Poly[[aqua(5,5'-dimethyl-2,2'-bipyridine-\k^2^N,N')copper(II)]-\m-2,2'-oxydibenzoato-\k^2^O:O'] ; _journal_coeditor_code NK2034 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m905 _journal_page_last m906 _journal_volume 66 _journal_year 2010 _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 98.188 _cell_angle_gamma 90.000 _cell_length_a 7.4235 _cell_length_b 17.4748 _cell_length_c 18.0528 _exptl_crystal_F_000 1076.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file nk2034Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 235.53 _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 51665.87 56060.59 957.76 o 2 0 0 33020.11 38078.03 1010.09 o 3 0 0 129.43 147.18 15.52 o 4 0 0 297.31 261.15 22.54 o 5 0 0 1064.97 1021.95 75.14 o 6 0 0 131.66 140.04 24.71 o 7 0 0 112.02 135.53 30.70 o 8 0 0 350.48 407.40 42.23 o 1 1 0 1140.31 1269.81 18.06 o 2 1 0 15582.46 17127.23 194.02 o 3 1 0 3522.36 3381.36 49.15 o 4 1 0 13.82 30.67 7.61 o 5 1 0 4.38 0.00 11.05 o 6 1 0 161.55 183.63 19.05 o 7 1 0 461.40 499.90 29.58 o 8 1 0 150.17 133.69 23.92 o 0 2 0 7131.18 7086.34 125.47 o 1 2 0 80.48 81.77 4.57 o 2 2 0 3623.44 3679.73 44.59 o 3 2 0 959.58 1059.53 22.41 o 4 2 0 101.04 123.44 10.22 o 5 2 0 0.04 0.00 14.91 o 6 2 0 173.67 159.49 18.67 o 7 2 0 19.92 38.62 27.48 o 8 2 0 52.77 62.96 24.36 o 1 3 0 15688.05 16567.79 544.08 o 2 3 0 4804.23 4903.16 89.61 o 3 3 0 6686.00 7067.89 82.48 o 4 3 0 3296.03 3361.81 68.24 o 5 3 0 1515.13 1394.36 45.67 o 6 3 0 372.84 317.23 22.89 o 7 3 0 407.24 399.80 26.82 o 8 3 0 149.91 147.87 24.37 o 0 4 0 16304.42 15938.95 273.82 o 1 4 0 297.21 346.97 14.81 o 2 4 0 541.73 500.45 15.17 o 3 4 0 4884.42 5128.55 67.87 o 4 4 0 688.89 670.10 23.61 o 5 4 0 5777.41 5651.80 82.87 o 6 4 0 1649.56 1718.67 46.92 o 7 4 0 617.56 627.10 32.66 o 8 4 0 346.55 361.47 46.36 o 1 5 0 3228.09 3282.85 68.91 o 2 5 0 124.41 74.68 10.34 o 3 5 0 1575.74 1559.31 31.14 o 4 5 0 895.77 920.31 21.10 o 5 5 0 327.58 295.01 17.24 o 6 5 0 421.03 427.53 25.86 o 7 5 0 39.59 49.57 20.94 o 8 5 0 30.60 52.07 23.42 o 0 6 0 1070.03 1091.32 32.95 o 1 6 0 3027.56 3198.82 61.66 o 2 6 0 2195.26 2441.53 52.82 o 3 6 0 2124.48 2189.57 40.07 o 4 6 0 1088.77 986.77 25.74 o 5 6 0 39.17 33.53 13.77 o 6 6 0 128.51 128.84 17.86 o 7 6 0 31.63 58.10 43.43 o 8 6 0 50.43 50.96 38.45 o 1 7 0 134.87 129.01 13.24 o 2 7 0 3287.26 3115.28 65.10 o 3 7 0 1200.59 1118.57 35.05 o 4 7 0 421.82 452.29 18.56 o 5 7 0 609.19 635.50 30.94 o 6 7 0 11.07 0.00 22.97 o 7 7 0 405.85 395.56 34.96 o 8 7 0 101.43 137.86 29.92 o 0 8 0 3749.26 3430.79 91.97 o 1 8 0 2075.23 1760.11 44.42 o 2 8 0 680.67 672.59 26.97 o 3 8 0 129.01 127.53 15.09 o 4 8 0 410.72 377.20 17.88 o 5 8 0 1707.29 1621.58 60.27 o 6 8 0 522.41 492.64 42.89 o 7 8 0 117.79 226.67 46.88 o 8 8 0 20.17 30.14 37.01 o 1 9 0 2779.83 2811.63 61.81 o 2 9 0 4283.41 4063.64 83.47 o 3 9 0 1835.43 1710.09 48.55 o 4 9 0 517.15 506.35 27.15 o 5 9 0 2.54 38.01 31.90 o 6 9 0 72.94 85.63 34.29 o 7 9 0 3.65 33.99 36.65 o 0 10 0 197.04 224.03 20.87 o 1 10 0 84.54 84.54 13.99 o 2 10 0 233.95 252.85 19.69 o 3 10 0 285.09 292.03 22.77 o 4 10 0 262.81 280.29 23.11 o 5 10 0 236.36 275.89 44.06 o 6 10 0 41.07 62.22 25.86 o 7 10 0 52.52 53.94 32.31 o 1 11 0 133.29 146.90 17.48 o 2 11 0 4586.78 4428.51 92.63 o 3 11 0 1491.63 1410.50 46.59 o 4 11 0 14.08 11.21 17.13 o 5 11 0 12.94 0.00 22.27 o 6 11 0 1.33 13.72 31.46 o 7 11 0 46.11 142.94 54.76 o 0 12 0 2217.69 2141.34 62.35 o 1 12 0 1031.62 947.95 35.89 o 2 12 0 903.68 824.92 44.63 o 3 12 0 139.71 153.96 28.71 o 4 12 0 25.60 30.23 18.29 o 5 12 0 1159.55 1231.12 64.69 o 6 12 0 1094.48 1204.00 65.86 o 7 12 0 129.32 210.86 36.93 o 1 13 0 106.06 76.80 17.73 o 2 13 0 760.76 762.03 36.46 o 3 13 0 1451.71 1369.15 49.59 o 4 13 0 1911.59 1781.99 88.32 o 5 13 0 15.45 54.07 29.43 o 6 13 0 154.44 210.26 53.82 o 0 14 0 263.83 223.39 42.20 o 1 14 0 1078.65 1075.40 42.03 o 2 14 0 2145.26 2058.38 61.90 o 3 14 0 327.20 303.98 28.27 o 4 14 0 264.78 226.59 26.85 o 5 14 0 165.76 154.27 34.82 o 6 14 0 121.85 97.72 55.71 o 1 15 0 258.58 257.22 26.44 o 2 15 0 1281.14 1212.34 74.03 o 3 15 0 1884.35 1804.32 61.07 o 4 15 0 1153.97 1073.42 47.97 o 5 15 0 451.67 551.35 146.86 o 6 15 0 101.73 67.07 54.76 o 0 16 0 232.34 220.50 52.82 o 1 16 0 262.90 244.08 35.18 o 2 16 0 351.09 322.23 41.84 o 3 16 0 0.39 28.04 20.57 o 4 16 0 80.65 68.09 33.88 o 5 16 0 786.30 759.38 55.01 o 1 17 0 323.70 326.69 38.74 o 2 17 0 220.98 232.98 36.61 o 3 17 0 278.49 328.08 49.84 o 4 17 0 386.98 424.42 61.11 o 5 17 0 22.63 0.45 34.46 o 0 18 0 735.70 748.17 79.76 o 1 18 0 58.77 46.87 28.65 o 2 18 0 26.58 48.33 28.30 o 3 18 0 112.85 107.81 36.67 o 4 18 0 34.24 46.53 33.10 o 1 19 0 211.40 198.96 37.09 o 2 19 0 754.27 669.55 55.70 o 3 19 0 750.11 749.50 90.94 o 0 20 0 1525.66 1504.94 119.64 o 1 20 0 1001.14 936.18 70.08 o 2 20 0 196.26 173.56 36.90 o -8 1 1 78.04 83.61 21.30 o -7 1 1 19.00 19.68 16.96 o -6 1 1 259.76 278.51 20.92 o -5 1 1 759.46 724.66 26.98 o -4 1 1 260.01 322.15 18.76 o -3 1 1 1761.64 1766.66 34.63 o -2 1 1 2502.43 2767.78 86.20 o -1 1 1 3571.91 3884.49 53.80 o 1 1 1 2238.65 2282.40 30.19 o 2 1 1 97.94 133.14 7.33 o 3 1 1 4244.52 4484.07 61.01 o 4 1 1 72.50 67.55 11.26 o 5 1 1 1.24 0.00 19.22 o 6 1 1 265.33 299.68 22.01 o 7 1 1 1333.99 1342.56 44.99 o 8 1 1 328.95 346.43 29.72 o -8 2 1 728.78 748.82 37.33 o -7 2 1 1227.57 1277.23 42.70 o -6 2 1 4.12 10.62 13.88 o -5 2 1 58.43 53.97 10.08 o -4 2 1 475.55 518.76 17.87 o -3 2 1 11431.03 12722.28 149.76 o -2 2 1 4055.42 4295.82 59.81 o -1 2 1 23993.29 25058.20 556.03 o 0 2 1 1390.01 1530.36 44.59 o 1 2 1 2624.86 2754.82 48.65 o 2 2 1 407.42 451.48 10.62 o 3 2 1 83.05 60.37 10.07 o 4 2 1 2256.22 2044.80 37.13 o 5 2 1 417.25 349.08 21.00 o 6 2 1 51.02 61.95 16.48 o 7 2 1 145.46 216.44 34.52 o 8 2 1 7.24 0.00 26.32 o -8 3 1 173.81 153.11 23.69 o -7 3 1 170.79 155.58 31.84 o -6 3 1 794.03 778.07 30.93 o -5 3 1 244.74 253.33 15.62 o -4 3 1 1169.35 1212.38 27.59 o -3 3 1 3432.66 3498.07 49.90 o -2 3 1 1574.35 1736.28 29.81 o -1 3 1 56.68 59.96 6.77 o 0 3 1 12237.42 12860.26 222.98 o 1 3 1 12002.94 12413.96 185.37 o 2 3 1 2194.73 2112.19 31.45 o 3 3 1 3144.52 3263.19 74.32 o 4 3 1 40.13 48.41 9.39 o 5 3 1 312.00 314.07 25.39 o 6 3 1 678.28 718.68 31.04 o 7 3 1 322.32 342.30 27.11 o 8 3 1 245.67 282.30 33.62 o -8 4 1 52.02 64.36 21.41 o -7 4 1 15.88 42.14 21.98 o -6 4 1 1749.59 1715.85 56.69 o -5 4 1 1055.27 1022.47 27.62 o -4 4 1 138.84 122.51 9.34 o -3 4 1 227.44 253.63 12.37 o -2 4 1 1107.26 1216.60 26.51 o -1 4 1 375.14 362.83 13.42 o 0 4 1 1325.31 1542.72 33.12 o 1 4 1 184.88 188.35 11.08 o 2 4 1 2936.36 3098.45 69.57 o 3 4 1 792.30 783.29 17.42 o 4 4 1 1027.87 1065.38 26.13 o 5 4 1 675.85 666.47 22.99 o 6 4 1 395.55 366.27 30.93 o 7 4 1 736.03 722.73 35.34 o 8 4 1 23.89 22.39 25.54 o -8 5 1 32.72 19.42 23.30 o -7 5 1 45.25 60.85 22.47 o -6 5 1 116.63 110.57 19.03 o -5 5 1 1587.23 1525.06 35.35 o -4 5 1 215.08 191.38 10.80 o -3 5 1 5429.77 5544.64 83.33 o -2 5 1 4615.72 5069.50 71.46 o -1 5 1 8534.95 8824.11 178.31 o 0 5 1 3149.71 3109.21 57.50 o 1 5 1 77.57 61.05 8.47 o 2 5 1 6383.69 6311.75 106.84 o 3 5 1 5949.85 6431.55 83.18 o 4 5 1 18.19 29.53 7.99 o 5 5 1 63.06 63.11 11.72 o 6 5 1 817.31 777.84 32.09 o 7 5 1 496.20 486.87 38.49 o 8 5 1 43.37 40.88 25.56 o -8 6 1 230.11 354.88 77.96 o -7 6 1 43.79 68.72 19.40 o -6 6 1 581.66 556.38 28.38 o -5 6 1 512.76 551.04 21.48 o -4 6 1 416.61 422.55 17.50 o -3 6 1 9487.44 10348.38 137.22 o -2 6 1 5085.63 4904.37 70.79 o -1 6 1 9782.54 9874.41 153.26 o 0 6 1 15875.32 17037.05 255.76 o 1 6 1 492.09 462.91 21.88 o 2 6 1 2908.50 2965.35 60.90 o 3 6 1 4709.51 4654.77 107.39 o 4 6 1 7374.82 7173.56 89.00 o 5 6 1 1956.99 1869.97 40.55 o 6 6 1 273.91 250.51 22.11 o 7 6 1 140.50 160.96 35.37 o 8 6 1 23.54 2.38 27.15 o -8 7 1 35.99 89.12 59.13 o -7 7 1 589.92 627.60 88.61 o -6 7 1 1384.96 1286.31 44.85 o -5 7 1 1066.02 1084.76 33.27 o -4 7 1 2089.37 1920.47 53.67 o -3 7 1 1804.91 1647.50 34.61 o -2 7 1 1819.91 1995.70 37.73 o -1 7 1 1653.20 1860.41 35.04 o 0 7 1 1236.17 1103.00 25.87 o 1 7 1 10725.45 10923.31 223.11 o 2 7 1 5489.72 5269.11 126.24 o 3 7 1 1431.88 1301.77 38.69 o 4 7 1 12.30 31.90 10.54 o 5 7 1 5.99 26.25 13.49 o 6 7 1 78.10 91.46 21.81 o 7 7 1 140.80 149.07 26.68 o 8 7 1 154.66 194.43 34.06 o -8 8 1 144.99 238.30 82.08 o -7 8 1 27.33 38.90 31.82 o -6 8 1 1.42 41.45 24.41 o -5 8 1 0.06 9.19 16.52 o -4 8 1 370.35 387.62 22.57 o -3 8 1 139.03 134.73 12.46 o -2 8 1 0.12 0.00 11.71 o -1 8 1 37.18 62.18 10.40 o 0 8 1 741.35 733.74 20.59 o 1 8 1 786.49 822.67 30.39 o 2 8 1 16.63 15.28 10.89 o 3 8 1 205.58 209.52 18.05 o 4 8 1 135.50 149.84 17.21 o 5 8 1 22.93 17.54 24.97 o 6 8 1 76.71 70.98 31.65 o 7 8 1 4.35 0.00 30.17 o -7 9 1 123.72 106.32 33.60 o -6 9 1 2017.02 1914.91 79.50 o -5 9 1 2790.81 2562.22 83.25 o -4 9 1 196.42 196.29 15.04 o -3 9 1 491.10 476.31 25.12 o -2 9 1 388.22 392.69 22.63 o -1 9 1 7204.65 7372.07 103.95 o 0 9 1 3322.14 3384.17 55.71 o 1 9 1 263.89 198.75 19.49 o 2 9 1 1680.05 1512.61 69.63 o 3 9 1 564.49 562.86 32.19 o 4 9 1 599.04 582.20 36.76 o 5 9 1 310.23 319.66 27.30 o 6 9 1 392.86 427.43 39.68 o 7 9 1 677.58 724.86 56.37 o -7 10 1 480.82 516.79 48.64 o -6 10 1 819.76 881.93 55.21 o -5 10 1 753.45 746.28 45.30 o -4 10 1 7.01 29.31 15.57 o -3 10 1 2056.03 2073.83 56.28 o -2 10 1 4301.73 4273.75 88.43 o -1 10 1 4438.71 4249.52 70.56 o 0 10 1 290.29 288.95 16.29 o 1 10 1 2.69 4.05 11.60 o 2 10 1 525.31 530.34 26.80 o 3 10 1 104.71 73.29 16.16 o 4 10 1 1717.84 1667.21 60.29 o 5 10 1 4788.08 4692.12 126.75 o 6 10 1 869.17 883.21 56.05 o 7 10 1 28.16 39.76 31.57 o -7 11 1 45.81 27.75 31.69 o -6 11 1 27.59 40.51 26.75 o -5 11 1 448.46 403.54 37.78 o -4 11 1 756.49 775.05 35.60 o -3 11 1 511.61 520.68 30.02 o -2 11 1 152.77 139.00 18.81 o -1 11 1 766.52 774.09 25.05 o 0 11 1 1355.17 1342.63 41.15 o 1 11 1 2653.26 2600.26 67.66 o 2 11 1 283.69 288.63 23.07 o 3 11 1 2.55 16.31 14.99 o 4 11 1 840.26 871.88 38.01 o 5 11 1 148.29 180.89 31.59 o 6 11 1 1.53 5.76 28.15 o 7 11 1 69.42 107.06 34.98 o -7 12 1 9.54 38.99 31.62 o -6 12 1 1.96 122.15 48.11 o -5 12 1 37.54 44.39 26.43 o -4 12 1 12.09 0.00 21.27 o -3 12 1 1.61 0.00 15.96 o -2 12 1 370.68 367.37 25.73 o -1 12 1 225.72 212.47 21.06 o 0 12 1 50.90 68.40 13.78 o 1 12 1 158.23 152.38 17.61 o 2 12 1 487.78 467.57 28.12 o 3 12 1 16.89 25.32 16.58 o 4 12 1 1281.02 1274.87 47.71 o 5 12 1 404.12 444.92 106.51 o 6 12 1 4.83 0.00 55.27 o 7 12 1 53.12 81.49 72.88 o -6 13 1 766.79 760.04 73.54 o -5 13 1 1311.00 1251.81 62.59 o -4 13 1 55.30 87.91 27.15 o -3 13 1 515.19 495.56 31.70 o -2 13 1 1329.22 1235.29 45.50 o -1 13 1 1.64 0.00 16.06 o 0 13 1 1247.90 1441.79 109.80 o 1 13 1 3566.87 3435.31 80.36 o 2 13 1 2304.06 2298.20 65.12 o 3 13 1 316.77 359.20 28.03 o 4 13 1 119.79 121.80 23.16 o 5 13 1 37.03 46.96 28.12 o 6 13 1 23.07 56.16 33.09 o -6 14 1 383.62 329.02 58.03 o -5 14 1 43.78 19.64 25.24 o -4 14 1 358.61 431.52 32.02 o -3 14 1 687.37 776.30 38.46 o -2 14 1 353.90 345.83 26.74 o -1 14 1 702.80 652.81 33.22 o 0 14 1 350.83 377.35 26.80 o 1 14 1 1502.81 1498.69 50.67 o 2 14 1 150.76 187.75 23.53 o 3 14 1 2234.84 2164.51 65.98 o 4 14 1 1762.35 1804.05 72.52 o 5 14 1 1405.46 1278.62 106.73 o 6 14 1 135.36 140.24 54.58 o -6 15 1 12.97 95.59 54.14 o -5 15 1 617.48 548.38 46.56 o -4 15 1 569.33 619.38 38.27 o -3 15 1 9.13 4.04 19.07 o -2 15 1 544.08 543.01 34.05 o -1 15 1 487.39 459.53 40.32 o 0 15 1 35.89 69.14 25.23 o 1 15 1 33.88 49.69 19.56 o 2 15 1 463.62 485.10 33.71 o 3 15 1 402.60 428.42 32.83 o 4 15 1 25.69 82.50 39.38 o 5 15 1 51.39 45.25 30.88 o -5 16 1 128.35 97.88 31.96 o -4 16 1 4.09 11.69 23.70 o -3 16 1 96.62 120.84 32.18 o -2 16 1 0.12 18.00 23.44 o -1 16 1 99.94 76.56 24.99 o 0 16 1 220.81 206.69 36.46 o 1 16 1 0.34 21.09 25.11 o 2 16 1 40.95 59.03 23.05 o 3 16 1 32.88 25.18 23.20 o 4 16 1 100.78 92.48 66.79 o 5 16 1 71.01 35.92 55.86 o -5 17 1 344.66 313.33 43.12 o -4 17 1 72.44 134.54 27.96 o -3 17 1 34.80 49.10 26.57 o -2 17 1 69.24 82.30 30.19 o -1 17 1 160.00 178.82 29.98 o 0 17 1 117.88 138.51 31.86 o 1 17 1 223.34 296.46 37.32 o 2 17 1 125.46 158.26 39.53 o 3 17 1 248.56 255.69 29.96 o 4 17 1 3.20 44.09 29.65 o -4 18 1 86.31 57.15 48.04 o -3 18 1 80.01 98.05 32.59 o -2 18 1 403.40 383.68 42.95 o -1 18 1 993.41 933.09 64.75 o 0 18 1 275.40 283.77 47.79 o 1 18 1 86.27 86.59 31.94 o 2 18 1 89.15 119.17 31.50 o 3 18 1 729.58 695.42 56.26 o 4 18 1 548.31 638.61 54.85 o -3 19 1 159.60 190.76 40.51 o -2 19 1 26.39 61.21 29.15 o -1 19 1 9.95 1.75 28.89 o 0 19 1 156.98 193.66 35.00 o 1 19 1 693.08 730.12 58.75 o 2 19 1 348.63 425.96 45.49 o 3 19 1 0.79 43.03 33.55 o -2 20 1 20.73 60.78 34.99 o -1 20 1 4.02 36.35 33.73 o 0 20 1 6.72 28.44 34.74 o 1 20 1 38.53 16.16 35.36 o 2 20 1 34.33 52.17 32.20 o -8 0 2 203.60 187.44 33.32 o -7 0 2 29.19 21.43 22.33 o -6 0 2 323.63 274.38 29.25 o -5 0 2 99.11 96.80 18.95 o -4 0 2 266.27 239.56 21.01 o -3 0 2 14061.36 15379.59 276.40 o -2 0 2 55472.59 61113.20 1116.36 o -1 0 2 6061.01 6368.55 97.03 o 0 0 2 265.30 310.28 9.26 o 1 0 2 1549.11 1515.63 33.73 o 2 0 2 197.74 200.28 9.42 o 3 0 2 3483.49 3617.98 84.23 o 4 0 2 1686.55 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