#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2205809.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_2205809_Fobs loop_ _publ_author_name 'Gao, Shan' 'Huo, Li-Hua' 'Liu, Ji-Wei' 'Zhao, Hui' _publ_section_title ; Catena-poly[aqua(2,2'-bipyridine)copper(II)-\m-benzene-1,4-dioxyacetato] ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m895 _journal_page_last m897 _journal_volume 61 _journal_year 2005 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.9836 _cell_length_b 15.5974 _cell_length_c 17.5056 _exptl_crystal_F_000 948.00 _reflns_d_resolution_high 0.7702 _[local]_cod_data_source_file sj6070Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' gs41 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 285.89 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -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 2 0 0 78365.76 88310.11 71.91 o 4 0 0 16.73 -39.69 39.69 o 6 0 0 13.69 130.07 105.53 o 8 0 0 147.60 196.98 60.38 o 1 1 0 1860.31 1957.30 9.75 o 2 1 0 6261.73 6658.23 28.91 o 3 1 0 4870.77 4949.34 75.26 o 4 1 0 6084.34 6215.62 33.67 o 5 1 0 53.66 69.58 32.78 o 6 1 0 502.07 475.27 50.03 o 7 1 0 12.21 -13.01 53.33 o 8 1 0 69.45 63.41 66.02 o 9 1 0 54.97 184.12 56.63 o 1 2 0 6554.54 6547.06 57.18 o 2 2 0 5994.01 6338.21 26.56 o 3 2 0 283.99 355.36 31.09 o 4 2 0 381.94 373.89 31.04 o 5 2 0 964.56 915.36 32.72 o 6 2 0 0.81 -17.75 36.68 o 7 2 0 671.73 699.95 40.23 o 8 2 0 11.76 53.26 47.78 o 9 2 0 8.77 112.22 63.61 o 1 3 0 1023.74 1142.20 34.16 o 2 3 0 1206.71 1176.36 25.90 o 3 3 0 460.02 426.47 24.02 o 4 3 0 750.40 724.54 30.64 o 5 3 0 503.15 501.88 40.96 o 6 3 0 77.60 150.86 43.21 o 7 3 0 259.07 267.73 49.36 o 8 3 0 50.59 89.46 38.58 o 0 4 0 81733.79 90551.35 309.16 o 1 4 0 3085.09 2974.76 36.34 o 2 4 0 3571.89 3427.26 32.61 o 3 4 0 817.10 871.85 25.61 o 4 4 0 2332.62 2471.63 37.07 o 5 4 0 48.78 4.74 28.22 o 6 4 0 1704.54 1688.33 34.46 o 7 4 0 59.07 34.42 34.72 o 8 4 0 246.48 227.68 46.26 o 1 5 0 1634.22 1691.23 23.54 o 2 5 0 2825.43 2723.79 56.18 o 3 5 0 2239.09 2221.35 34.79 o 4 5 0 2549.76 2572.49 26.22 o 5 5 0 809.79 850.76 32.98 o 6 5 0 30.68 124.06 38.08 o 7 5 0 23.27 49.87 40.69 o 8 5 0 148.27 120.98 40.41 o 0 6 0 4183.26 4238.64 26.44 o 1 6 0 19353.18 19813.00 131.12 o 2 6 0 462.60 548.96 24.01 o 3 6 0 97.38 94.40 13.74 o 4 6 0 3232.58 3312.61 51.48 o 5 6 0 1771.74 1740.00 67.42 o 6 6 0 0.42 8.94 46.60 o 7 6 0 1247.78 1160.96 38.71 o 8 6 0 169.19 236.74 50.69 o 1 7 0 2295.93 2413.01 32.91 o 2 7 0 1103.40 1084.29 32.96 o 3 7 0 949.55 885.30 37.84 o 4 7 0 1825.89 1882.73 22.19 o 5 7 0 174.63 234.66 40.38 o 6 7 0 56.50 130.59 37.06 o 7 7 0 1.95 24.90 36.82 o 8 7 0 1.17 64.92 72.62 o 0 8 0 16988.86 17176.26 54.85 o 1 8 0 439.62 439.82 18.15 o 2 8 0 391.72 389.82 15.23 o 3 8 0 124.80 114.80 36.29 o 4 8 0 1300.15 1232.29 24.34 o 5 8 0 21.40 47.93 19.21 o 6 8 0 97.02 108.11 32.57 o 7 8 0 12.14 128.30 91.32 o 8 8 0 128.84 101.08 48.05 o 1 9 0 228.84 247.23 18.82 o 2 9 0 2751.60 2644.81 32.91 o 3 9 0 490.98 503.47 43.18 o 4 9 0 512.77 481.76 53.91 o 5 9 0 2.16 -36.24 36.24 o 7 9 0 8.20 174.28 100.00 o 8 9 0 27.43 -4.07 113.73 o 0 10 0 940.34 895.23 38.77 o 1 10 0 6398.65 6469.03 38.82 o 2 10 0 376.70 352.46 26.50 o 3 10 0 239.39 287.11 19.51 o 4 10 0 144.59 136.39 53.50 o 5 10 0 764.40 704.50 34.05 o 1 11 0 126.54 165.58 35.29 o 2 11 0 170.08 191.39 29.30 o 3 11 0 918.89 906.73 27.91 o 4 11 0 3.70 9.93 14.90 o 5 11 0 1071.83 818.09 47.20 o 6 11 0 5.31 -15.93 34.69 o 0 12 0 687.88 669.19 43.20 o 1 12 0 236.46 257.50 37.22 o 2 12 0 765.35 723.40 23.75 o 3 12 0 529.71 499.72 21.73 o 4 12 0 65.15 57.23 17.80 o 5 12 0 7.41 144.39 231.35 o 1 13 0 6.73 85.37 49.68 o 2 13 0 568.11 566.42 35.16 o 3 13 0 161.41 198.51 31.48 o 4 13 0 488.88 378.81 47.78 o 5 13 0 207.62 386.82 121.44 o 6 13 0 14.00 -20.77 137.82 o 0 14 0 858.23 906.79 55.49 o 1 14 0 544.76 523.16 36.53 o 2 14 0 2.82 32.16 42.66 o 3 14 0 107.49 106.66 32.66 o 4 14 0 68.18 58.18 45.15 o 5 14 0 543.94 573.89 130.81 o 6 14 0 57.18 303.61 146.37 o 1 15 0 268.60 322.08 40.93 o 2 15 0 40.48 54.44 42.55 o 3 15 0 493.12 530.65 105.67 o 4 15 0 8.42 -18.14 115.26 o 5 15 0 174.11 77.81 134.66 o 6 15 0 0.60 15.77 148.68 o 0 16 0 610.70 668.68 43.47 o 1 16 0 497.85 574.58 39.23 o 2 16 0 287.23 300.19 43.05 o 3 16 0 14.24 49.06 29.89 o 4 16 0 11.65 72.77 122.20 o 5 16 0 30.80 -20.14 139.11 o 1 17 0 18.00 30.58 44.24 o 2 17 0 721.66 785.53 44.67 o 3 17 0 0.80 19.40 179.15 o 4 17 0 163.28 228.21 131.08 o 0 18 0 144.60 140.93 45.24 o 1 18 0 599.57 548.09 39.30 o 2 18 0 89.68 74.01 74.62 o 3 18 0 21.60 127.84 89.48 o 4 18 0 0.23 -2.24 105.86 o 1 19 0 9.62 85.11 39.02 o 2 19 0 1.83 15.42 51.36 o 3 19 0 219.53 87.06 95.90 o 0 20 0 104.82 243.94 78.42 o 1 20 0 170.94 122.53 45.63 o 1 0 1 3907.54 3909.54 83.73 o 2 0 1 4143.34 4443.28 46.64 o 3 0 1 902.53 868.90 25.93 o 4 0 1 1901.79 1871.49 33.19 o 5 0 1 7.44 -5.54 41.75 o 6 0 1 285.61 279.37 43.21 o 7 0 1 106.72 174.70 51.87 o 8 0 1 50.08 13.99 49.67 o 9 0 1 22.67 55.80 42.96 o -9 1 1 6.76 96.01 51.59 o -8 1 1 39.65 110.97 52.61 o -7 1 1 114.07 226.32 53.41 o -6 1 1 76.61 52.35 36.79 o -5 1 1 687.45 686.67 33.71 o -4 1 1 7330.39 7530.85 41.52 o -3 1 1 9597.41 9778.55 227.17 o -2 1 1 17779.09 18632.09 107.97 o -1 1 1 7061.47 7324.44 66.80 o 1 1 1 6740.15 7057.63 89.38 o 2 1 1 16787.87 17959.77 44.64 o 3 1 1 9574.11 9907.58 91.11 o 4 1 1 6583.91 6733.32 53.75 o 5 1 1 751.05 707.11 33.25 o 6 1 1 88.30 82.64 42.41 o 7 1 1 159.31 262.61 38.61 o 8 1 1 67.09 106.18 41.71 o 9 1 1 6.97 74.76 46.04 o -9 2 1 23.76 -3.66 51.06 o -8 2 1 472.93 480.97 42.05 o -7 2 1 126.17 100.71 37.29 o -6 2 1 1505.04 1516.90 38.29 o -5 2 1 820.91 818.31 41.72 o -4 2 1 1671.68 1675.86 32.27 o -3 2 1 10942.68 11368.15 70.22 o -2 2 1 1140.97 1193.60 36.85 o -1 2 1 7447.28 7564.16 51.73 o 1 2 1 7400.21 7366.40 109.89 o 2 2 1 1265.06 1380.71 39.25 o 3 2 1 11114.74 11670.53 111.23 o 4 2 1 1629.82 1657.92 33.63 o 5 2 1 821.91 847.45 42.87 o 6 2 1 1394.68 1469.76 42.86 o 7 2 1 132.60 154.79 38.15 o 8 2 1 441.44 495.34 45.26 o 9 2 1 24.62 110.58 71.33 o -8 3 1 178.11 180.70 39.79 o -7 3 1 139.24 123.73 39.05 o -6 3 1 237.08 257.49 58.33 o -5 3 1 188.65 185.89 30.63 o -4 3 1 2077.18 2103.75 27.66 o -3 3 1 4040.53 4146.24 118.27 o -2 3 1 1471.31 1455.67 32.19 o -1 3 1 7467.35 7519.54 54.64 o 0 3 1 4.70 23.31 13.79 o 1 3 1 7200.14 7345.22 56.04 o 2 3 1 1570.92 1636.14 53.14 o 3 3 1 3932.05 4141.83 88.88 o 4 3 1 2335.87 2385.91 31.41 o 5 3 1 244.80 308.71 60.81 o 6 3 1 226.21 305.26 35.18 o 7 3 1 134.76 168.03 51.70 o 8 3 1 172.23 196.80 48.06 o -8 4 1 96.56 110.74 52.51 o -7 4 1 399.16 394.57 38.04 o -6 4 1 90.74 78.60 46.92 o -5 4 1 227.32 248.14 34.83 o -4 4 1 2166.43 2174.30 35.96 o -3 4 1 339.83 355.07 18.05 o -2 4 1 2586.59 2656.67 64.52 o -1 4 1 2423.06 2406.14 22.33 o 0 4 1 4019.42 4323.93 62.53 o 1 4 1 2700.62 2654.35 26.49 o 2 4 1 2726.51 2805.31 35.99 o 3 4 1 337.20 371.48 33.20 o 4 4 1 1962.54 1978.25 47.07 o 5 4 1 234.20 240.33 26.11 o 6 4 1 86.08 80.31 48.58 o 7 4 1 399.61 515.90 61.13 o 8 4 1 99.93 42.82 49.78 o -8 5 1 34.66 8.16 76.36 o -7 5 1 157.43 238.88 40.86 o -6 5 1 618.89 641.73 60.51 o -5 5 1 59.21 101.12 29.81 o -4 5 1 1834.37 1752.95 32.70 o -3 5 1 2201.32 2185.97 22.88 o -2 5 1 2205.68 2175.79 60.14 o -1 5 1 3818.80 3866.03 25.50 o 0 5 1 14766.29 15535.52 56.91 o 1 5 1 3448.76 3428.45 23.56 o 2 5 1 2539.35 2546.60 26.23 o 3 5 1 2308.43 2363.74 25.26 o 4 5 1 1719.80 1745.70 38.77 o 5 5 1 61.34 33.99 62.09 o 6 5 1 620.23 556.70 41.66 o 7 5 1 155.73 139.58 31.95 o 8 5 1 25.11 103.33 95.24 o -8 6 1 111.76 187.56 52.72 o -7 6 1 34.57 56.10 61.20 o -6 6 1 342.06 325.66 25.01 o -5 6 1 562.84 532.23 24.12 o -4 6 1 152.34 156.40 27.24 o -3 6 1 2836.37 2849.49 62.69 o -2 6 1 682.24 668.91 16.31 o -1 6 1 2629.13 2634.82 38.75 o 0 6 1 4600.59 4775.84 62.30 o 1 6 1 2431.32 2459.01 49.71 o 2 6 1 594.92 608.66 17.05 o 3 6 1 2721.68 2773.15 20.41 o 4 6 1 203.56 235.14 28.34 o 5 6 1 497.59 513.12 25.04 o 6 6 1 438.00 426.36 41.99 o 7 6 1 37.57 23.08 52.79 o 8 6 1 141.13 105.22 77.78 o -8 7 1 26.70 61.08 62.71 o -7 7 1 109.59 111.17 21.09 o -6 7 1 137.41 139.44 27.90 o -5 7 1 588.84 650.75 44.09 o -4 7 1 2002.71 2005.32 43.76 o -3 7 1 1028.68 972.26 71.56 o -2 7 1 4897.81 4994.48 51.98 o -1 7 1 2148.96 2177.89 39.46 o 0 7 1 1083.30 1091.80 17.75 o 1 7 1 1988.11 2016.66 17.74 o 2 7 1 4922.64 4894.62 46.35 o 3 7 1 1047.52 1006.21 14.42 o 4 7 1 2179.26 2149.29 30.56 o 5 7 1 648.31 639.14 26.14 o 6 7 1 173.66 162.47 49.29 o 7 7 1 110.04 91.93 95.88 o 8 7 1 16.82 -102.85 102.85 o -8 8 1 8.78 149.04 88.44 o -7 8 1 259.34 280.85 46.11 o -6 8 1 133.19 133.92 71.31 o -5 8 1 611.96 610.17 53.95 o -4 8 1 1816.93 1706.82 61.02 o -3 8 1 664.03 692.53 34.42 o -2 8 1 3965.88 4088.12 49.65 o -1 8 1 7226.60 7390.86 64.87 o 0 8 1 7907.40 8336.46 87.38 o 1 8 1 7536.57 7865.73 26.90 o 2 8 1 4149.68 4301.23 28.55 o 3 8 1 702.38 699.51 20.98 o 4 8 1 1728.87 1725.77 40.97 o 5 8 1 572.52 628.36 64.36 o 6 8 1 158.91 132.54 34.78 o 7 8 1 215.58 218.32 79.60 o 8 8 1 10.56 110.14 86.16 o -8 9 1 30.36 49.30 163.01 o -7 9 1 30.87 81.66 62.93 o -6 9 1 307.88 255.36 61.42 o -5 9 1 144.72 178.59 27.86 o -4 9 1 259.02 280.19 25.88 o -3 9 1 1589.00 1596.00 23.97 o -2 9 1 1711.29 1728.83 55.94 o -1 9 1 2679.80 2794.24 33.31 o 0 9 1 5.01 46.27 20.65 o 1 9 1 2410.79 2464.34 22.64 o 2 9 1 1748.54 1712.71 19.84 o 3 9 1 1618.27 1572.24 23.91 o 4 9 1 219.58 261.59 70.95 o 5 9 1 154.59 213.14 48.38 o 6 9 1 334.72 276.74 27.61 o 7 9 1 29.11 -10.87 140.98 o 8 9 1 25.89 96.91 226.19 o -6 10 1 169.53 123.07 17.74 o -5 10 1 401.99 401.99 32.07 o -4 10 1 19.92 87.63 37.13 o -3 10 1 1029.86 876.52 40.50 o -2 10 1 824.28 857.54 39.71 o -1 10 1 964.61 1005.31 42.07 o 0 10 1 1340.32 1352.60 49.92 o 1 10 1 915.44 913.60 22.86 o 2 10 1 770.88 777.69 21.17 o 3 10 1 1018.12 1022.84 25.58 o 4 10 1 26.18 46.04 43.33 o 5 10 1 358.09 317.51 129.62 o -5 11 1 270.83 190.91 104.54 o -4 11 1 687.09 763.61 66.19 o -3 11 1 446.95 443.42 56.63 o -2 11 1 1532.84 1470.75 38.64 o -1 11 1 279.89 273.23 34.54 o 0 11 1 296.54 329.65 33.48 o 1 11 1 312.34 304.74 19.88 o 2 11 1 1468.64 1453.02 21.46 o 3 11 1 450.76 468.07 22.81 o 4 11 1 629.49 567.70 67.48 o 5 11 1 269.97 256.88 35.75 o -5 12 1 220.14 172.77 30.17 o -4 12 1 460.23 434.65 23.15 o -3 12 1 167.38 187.47 87.72 o -2 12 1 648.21 655.77 32.56 o -1 12 1 1826.26 1862.88 34.23 o 0 12 1 776.28 696.30 30.43 o 1 12 1 1901.18 1869.83 40.50 o 2 12 1 646.97 628.94 24.35 o 3 12 1 185.89 219.32 32.81 o 4 12 1 416.72 417.64 99.13 o 5 12 1 211.44 266.05 117.09 o -6 13 1 130.80 0.35 133.00 o -5 13 1 219.65 320.61 116.41 o -4 13 1 9.48 23.79 42.60 o -3 13 1 790.17 873.92 49.16 o -2 13 1 547.70 589.68 33.67 o -1 13 1 1233.58 1188.12 35.32 o 0 13 1 348.85 393.87 29.11 o 1 13 1 1057.51 1053.51 33.66 o 2 13 1 537.31 602.53 34.85 o 3 13 1 708.84 698.08 28.11 o 4 13 1 7.33 6.93 30.93 o 5 13 1 194.57 86.06 48.23 o 6 13 1 137.89 59.62 140.42 o -6 14 1 262.50 283.10 146.42 o -5 14 1 170.12 416.50 126.08 o -4 14 1 137.83 187.35 35.93 o -3 14 1 305.56 356.78 46.76 o -2 14 1 761.29 774.26 45.03 o -1 14 1 820.50 845.30 36.36 o 0 14 1 427.80 460.11 53.78 o 1 14 1 844.13 878.09 35.70 o 2 14 1 762.24 794.09 28.00 o 3 14 1 295.41 302.05 24.93 o 4 14 1 117.82 170.66 115.36 o 5 14 1 154.39 111.67 132.41 o 6 14 1 245.09 199.34 151.10 o -6 15 1 24.80 64.89 153.50 o -5 15 1 325.76 511.06 130.44 o -4 15 1 342.00 334.33 115.18 o -3 15 1 131.33 104.23 31.89 o -2 15 1 861.37 886.39 39.46 o -1 15 1 62.88 91.24 47.54 o 0 15 1 45.09 97.67 31.07 o 1 15 1 82.24 88.79 80.80 o 2 15 1 820.67 800.37 33.88 o 3 15 1 139.77 126.16 79.54 o 4 15 1 295.63 516.69 117.05 o 5 15 1 322.59 205.37 135.86 o 6 15 1 23.41 -103.03 149.69 o -5 16 1 87.12 283.24 140.81 o -4 16 1 172.82 453.14 114.47 o -3 16 1 63.03 148.93 35.18 o -2 16 1 298.97 287.70 38.45 o -1 16 1 844.77 801.58 45.36 o 0 16 1 300.34 331.14 32.73 o 1 16 1 856.29 805.74 38.72 o 2 16 1 286.11 307.21 62.54 o 3 16 1 69.39 69.96 27.52 o 4 16 1 172.43 285.68 123.71 o 5 16 1 96.54 60.99 144.65 o -4 17 1 18.90 17.86 97.02 o -3 17 1 346.30 309.05 50.42 o -2 17 1 175.70 174.27 49.93 o -1 17 1 169.89 193.24 44.61 o 0 17 1 356.01 374.67 34.23 o 1 17 1 139.14 209.09 42.09 o 2 17 1 180.88 237.19 46.05 o 3 17 1 345.12 341.70 111.39 o 4 17 1 19.43 -56.66 125.29 o -4 18 1 65.84 170.02 129.95 o -3 18 1 110.37 -56.56 88.58 o -2 18 1 96.45 161.49 49.55 o -1 18 1 243.82 281.05 42.33 o 0 18 1 59.65 79.68 37.38 o 1 18 1 249.92 288.25 38.19 o 2 18 1 101.70 185.72 37.15 o 3 18 1 90.00 75.22 161.59 o 4 18 1 67.88 75.88 103.90 o -3 19 1 43.33 123.07 89.56 o -2 19 1 227.27 173.57 103.46 o -1 19 1 100.19 34.19 72.43 o 0 19 1 14.78 78.78 38.06 o 1 19 1 107.38 224.31 48.21 o 2 19 1 229.58 261.30 69.86 o 3 19 1 36.68 53.59 95.78 o -1 20 1 119.73 218.84 46.99 o 0 20 1 37.91 -3.94 56.46 o 1 20 1 124.13 168.01 41.78 o 1 0 2 4379.50 4771.31 135.15 o 2 0 2 5574.52 5675.83 58.46 o 3 0 2 16889.06 17569.40 188.88 o 4 0 2 1731.07 1736.42 65.97 o 5 0 2 2734.02 2575.74 32.25 o 6 0 2 1047.94 1029.68 56.84 o 7 0 2 263.72 224.20 47.62 o 8 0 2 148.90 144.20 42.03 o 9 0 2 65.26 178.97 74.05 o -9 1 2 24.85 86.22 61.07 o -8 1 2 377.46 379.46 57.35 o -7 1 2 568.34 578.31 66.61 o -6 1 2 1196.28 1158.27 34.47 o -5 1 2 919.91 897.77 51.29 o -4 1 2 2104.33 2134.61 37.12 o -3 1 2 1583.58 1624.88 68.52 o -2 1 2 901.04 902.14 24.06 o -1 1 2 25405.45 26753.79 33.39 o 1 1 2 25706.69 26784.93 118.42 o 2 1 2 707.61 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