#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2204782.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_2204782_Fobs loop_ _publ_author_name 'Lou, Ben-Yong' 'Yuan, Da-Qiang' 'Wu, Ben-Lai' 'Hong, Mao-Chun' _publ_section_title ; \m-4,4'-Bipyridine-bis[aqua(N-salicylideneaspartato)copper(II)] ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1976 _journal_page_last m1977 _journal_volume 60 _journal_year 2004 _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 106.838 _cell_angle_gamma 90.000 _cell_length_a 10.2015 _cell_length_b 10.6210 _cell_length_c 14.8721 _exptl_crystal_F_000 808.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file rn6032Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' lou in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 200.12 _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+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 2 0 0 16629.06 18957.32 92.30 o 4 0 0 7191.38 7847.58 155.74 o 6 0 0 8243.51 8508.14 153.54 o 8 0 0 23.25 46.44 19.60 o 10 0 0 619.06 675.65 72.08 o 12 0 0 15.18 26.78 27.31 o 2 1 0 7919.03 8592.80 35.66 o 3 1 0 2605.00 2726.94 23.48 o 4 1 0 1897.33 1940.03 26.66 o 5 1 0 566.91 534.50 19.33 o 6 1 0 1786.52 1809.74 37.78 o 7 1 0 2418.79 2713.62 47.90 o 8 1 0 1893.57 2081.11 58.38 o 9 1 0 814.71 820.88 32.29 o 10 1 0 2110.50 2271.39 65.24 o 11 1 0 21.05 38.37 14.90 o 12 1 0 692.37 725.32 48.40 o 0 2 0 3161.13 3154.13 20.66 o 1 2 0 780.49 798.04 16.15 o 2 2 0 9409.58 9839.29 43.43 o 3 2 0 357.24 287.13 13.80 o 4 2 0 230.84 211.59 10.30 o 5 2 0 1321.55 1215.37 28.83 o 6 2 0 117.61 153.39 13.05 o 7 2 0 3144.96 3502.29 55.73 o 8 2 0 1198.32 1287.57 41.98 o 9 2 0 455.03 485.39 25.54 o 10 2 0 661.85 704.43 32.33 o 11 2 0 3678.09 3955.76 80.98 o 12 2 0 2.00 9.22 15.31 o 1 3 0 14065.30 14335.96 56.45 o 2 3 0 2227.40 2288.34 18.31 o 3 3 0 169.04 189.64 8.27 o 4 3 0 2643.87 2775.62 36.73 o 5 3 0 393.91 397.65 15.28 o 6 3 0 2442.45 2566.49 58.32 o 7 3 0 14.02 13.90 7.57 o 8 3 0 492.23 491.88 24.50 o 9 3 0 287.78 259.15 19.00 o 10 3 0 3086.59 3236.62 73.85 o 11 3 0 134.13 159.57 25.68 o 12 3 0 1518.88 1590.14 59.90 o 0 4 0 425.33 335.67 15.13 o 1 4 0 1384.25 1440.80 17.01 o 2 4 0 7387.20 6971.58 43.91 o 3 4 0 179.31 147.13 6.81 o 4 4 0 1506.58 1357.86 31.24 o 5 4 0 1243.08 1267.22 26.40 o 6 4 0 2741.62 2883.44 36.65 o 7 4 0 4389.79 4814.47 72.57 o 8 4 0 2247.58 2247.23 78.81 o 9 4 0 8.44 7.22 12.44 o 10 4 0 104.54 87.03 16.29 o 11 4 0 1021.31 1063.80 52.05 o 12 4 0 10.26 42.73 22.75 o 1 5 0 12933.92 12488.52 88.72 o 2 5 0 90.48 80.19 8.72 o 3 5 0 5363.07 4987.97 66.27 o 4 5 0 26.65 17.09 3.81 o 5 5 0 5814.23 6071.91 78.62 o 6 5 0 4.52 9.59 5.32 o 7 5 0 1841.81 1847.58 67.12 o 8 5 0 33.96 19.00 13.64 o 9 5 0 155.46 181.35 29.67 o 10 5 0 114.70 107.56 21.65 o 11 5 0 0.61 6.55 15.03 o 0 6 0 276.73 323.53 17.83 o 1 6 0 3452.07 3741.07 45.06 o 2 6 0 13.32 25.12 11.11 o 3 6 0 1062.22 985.33 25.27 o 4 6 0 2987.94 2889.57 39.53 o 5 6 0 2813.56 2896.19 49.10 o 6 6 0 2915.17 2925.66 65.97 o 7 6 0 60.93 59.74 10.06 o 8 6 0 310.95 288.31 21.57 o 9 6 0 2429.65 2583.13 126.81 o 10 6 0 2.23 25.94 30.67 o 11 6 0 469.44 512.94 49.94 o 1 7 0 44.39 43.73 8.69 o 2 7 0 39.02 42.42 10.40 o 3 7 0 13.68 23.46 7.24 o 4 7 0 726.44 736.51 23.47 o 5 7 0 347.76 348.02 17.79 o 6 7 0 2884.25 2844.77 54.52 o 7 7 0 28.86 25.19 12.31 o 8 7 0 152.33 151.16 16.75 o 9 7 0 181.60 189.10 23.20 o 10 7 0 245.19 217.41 23.34 o 0 8 0 142.76 128.18 14.98 o 1 8 0 254.31 243.39 18.10 o 2 8 0 999.19 983.88 34.45 o 3 8 0 562.38 515.74 21.74 o 4 8 0 18.76 36.92 12.85 o 5 8 0 1056.19 1017.78 35.08 o 6 8 0 71.02 52.21 12.41 o 7 8 0 290.65 308.25 25.10 o 8 8 0 4.85 13.73 11.73 o 9 8 0 1143.79 1161.75 101.93 o 10 8 0 185.67 160.38 24.07 o 1 9 0 622.43 617.18 20.47 o 2 9 0 1157.76 1119.80 30.77 o 3 9 0 65.10 78.41 12.18 o 4 9 0 14.48 18.74 7.59 o 5 9 0 1473.27 1676.23 54.99 o 6 9 0 946.86 950.72 32.38 o 7 9 0 1252.02 1172.65 63.89 o 8 9 0 117.70 93.25 22.91 o 9 9 0 113.01 133.03 19.54 o 0 10 0 1357.49 1474.77 59.00 o 1 10 0 51.82 35.56 8.67 o 2 10 0 1747.29 1854.29 51.38 o 3 10 0 6.72 3.89 9.37 o 4 10 0 541.62 562.19 27.57 o 5 10 0 31.96 33.48 10.02 o 6 10 0 387.16 368.29 26.54 o 7 10 0 101.04 79.05 15.17 o 8 10 0 632.03 672.18 44.69 o 1 11 0 439.83 498.30 43.95 o 2 11 0 238.14 198.99 18.87 o 3 11 0 273.40 274.82 22.03 o 4 11 0 524.23 500.19 30.27 o 5 11 0 261.61 257.66 21.41 o 6 11 0 12.20 14.14 10.32 o 7 11 0 27.96 31.14 17.16 o 0 12 0 181.21 222.60 74.00 o 1 12 0 51.80 33.41 10.31 o 2 12 0 498.37 537.47 39.49 o 3 12 0 194.62 162.14 20.05 o 4 12 0 1.76 22.11 9.75 o 5 12 0 979.36 1069.04 44.47 o 6 12 0 776.84 753.14 49.24 o 1 13 0 13.65 42.87 18.58 o 2 13 0 22.35 23.25 12.02 o 3 13 0 236.53 241.05 23.81 o 4 13 0 402.17 485.83 33.34 o -11 0 1 3421.48 3873.26 108.22 o -9 0 1 84.57 94.08 26.65 o -7 0 1 3870.19 4484.77 114.81 o -5 0 1 603.23 583.08 26.05 o -3 0 1 801.95 1072.97 37.78 o 3 0 1 14029.16 16050.77 69.77 o 5 0 1 5094.23 5585.17 84.20 o 7 0 1 2976.94 3357.72 93.62 o 9 0 1 2389.22 2569.61 95.78 o 11 0 1 1149.69 1417.65 87.00 o -12 1 1 1538.92 1701.16 61.82 o -11 1 1 7.46 29.70 13.84 o -10 1 1 459.41 464.29 27.01 o -9 1 1 406.63 408.17 22.36 o -8 1 1 5658.54 6247.83 100.93 o -7 1 1 3123.81 3443.42 60.81 o -6 1 1 3483.59 3808.14 59.28 o -5 1 1 6066.98 6737.22 70.64 o -4 1 1 198.54 296.28 14.35 o -3 1 1 5244.42 5375.66 56.06 o -2 1 1 1167.70 1347.06 16.68 o 1 1 1 1053.58 1165.57 12.98 o 2 1 1 41.58 66.69 4.48 o 3 1 1 481.95 399.97 12.27 o 4 1 1 1.65 10.02 5.37 o 5 1 1 192.54 153.46 12.66 o 6 1 1 1282.31 1420.92 34.18 o 7 1 1 43.09 54.25 9.96 o 8 1 1 120.52 125.77 14.03 o 9 1 1 114.75 122.57 15.10 o 10 1 1 2813.96 3100.72 58.36 o 11 1 1 215.66 214.86 28.13 o 12 1 1 943.16 980.27 47.45 o -12 2 1 205.93 232.59 28.41 o -11 2 1 2.63 12.99 13.71 o -10 2 1 120.87 149.64 20.43 o -9 2 1 1.67 14.22 10.98 o -8 2 1 860.24 937.44 30.09 o -7 2 1 1374.35 1461.47 33.10 o -6 2 1 1926.36 1981.20 39.17 o -5 2 1 395.26 385.27 16.59 o -4 2 1 436.29 357.36 15.34 o -3 2 1 4105.75 4321.19 33.64 o -2 2 1 840.61 691.64 24.39 o -1 2 1 990.49 848.28 17.00 o 0 2 1 19502.37 18660.42 60.67 o 1 2 1 1608.29 1601.61 18.40 o 2 2 1 1065.16 1002.52 23.52 o 3 2 1 1151.66 1382.13 13.12 o 4 2 1 1652.96 1601.22 27.18 o 5 2 1 45.22 68.69 9.10 o 6 2 1 2088.51 2119.59 42.07 o 7 2 1 1793.15 2038.04 41.63 o 8 2 1 667.44 696.91 27.10 o 9 2 1 675.84 728.63 31.37 o 10 2 1 322.29 316.21 30.10 o 11 2 1 103.48 107.95 23.21 o 12 2 1 10.92 15.56 14.53 o -12 3 1 48.03 39.22 21.88 o -11 3 1 2.16 9.27 10.64 o -10 3 1 95.23 111.97 20.67 o -9 3 1 41.18 41.82 11.38 o -8 3 1 1101.66 1190.34 39.97 o -7 3 1 2256.44 2321.59 59.69 o -6 3 1 3.13 8.03 7.10 o -5 3 1 987.75 1015.40 30.24 o -4 3 1 383.52 374.36 14.81 o -3 3 1 35.46 59.82 6.87 o -2 3 1 9065.88 9581.87 54.50 o -1 3 1 39754.16 40583.50 117.01 o 0 3 1 40048.19 41072.75 106.69 o 1 3 1 395.70 280.40 8.61 o 2 3 1 1011.35 974.60 22.60 o 3 3 1 2211.75 2021.95 55.41 o 4 3 1 4634.94 5315.57 47.99 o 5 3 1 7831.86 8585.13 84.91 o 6 3 1 35.29 34.81 8.44 o 7 3 1 433.49 492.56 21.27 o 8 3 1 135.76 103.57 13.39 o 9 3 1 369.31 358.53 33.65 o 10 3 1 134.89 139.91 24.64 o 11 3 1 143.83 184.20 25.19 o 12 3 1 9.56 28.77 22.82 o -12 4 1 21.26 12.65 12.49 o -11 4 1 1063.84 1096.90 60.89 o -10 4 1 259.48 323.40 31.82 o -9 4 1 819.13 890.27 66.37 o -8 4 1 401.41 354.43 25.55 o -7 4 1 755.73 788.60 25.13 o -6 4 1 504.44 473.05 20.36 o -5 4 1 491.95 492.46 16.31 o -4 4 1 4000.42 4087.42 55.66 o -3 4 1 602.96 649.44 18.96 o -2 4 1 8382.28 8302.24 114.60 o -1 4 1 1653.18 1584.57 24.49 o 0 4 1 11094.24 10815.95 61.30 o 1 4 1 366.22 282.40 10.10 o 2 4 1 398.52 368.51 9.70 o 3 4 1 1550.04 1564.94 32.41 o 4 4 1 7057.77 7580.88 110.44 o 5 4 1 2372.28 2299.64 46.07 o 6 4 1 2196.12 2300.43 35.09 o 7 4 1 61.38 58.84 11.42 o 8 4 1 8.84 12.18 12.28 o 9 4 1 874.77 852.98 45.12 o 10 4 1 270.83 271.89 31.14 o 11 4 1 1518.97 1547.80 61.90 o -11 5 1 257.12 231.68 25.48 o -10 5 1 1063.32 1078.85 50.36 o -9 5 1 547.25 589.21 37.73 o -8 5 1 243.15 260.67 22.81 o -7 5 1 161.97 148.86 11.27 o -6 5 1 3234.12 3514.92 91.47 o -5 5 1 240.92 230.76 11.11 o -4 5 1 1745.38 1764.35 32.35 o -3 5 1 398.08 425.11 17.50 o -2 5 1 294.00 334.45 13.37 o -1 5 1 1153.60 1132.88 32.96 o 0 5 1 136.88 105.24 7.54 o 1 5 1 58.27 77.90 6.54 o 2 5 1 1400.79 1455.86 28.17 o 3 5 1 436.88 425.07 17.76 o 4 5 1 1668.39 1644.29 32.03 o 5 5 1 907.37 851.93 26.39 o 6 5 1 4052.06 4353.05 73.74 o 7 5 1 0.56 3.56 4.19 o 8 5 1 601.97 641.17 37.01 o 9 5 1 620.14 582.42 36.45 o 10 5 1 1855.40 2004.68 78.19 o 11 5 1 106.63 74.27 22.40 o -11 6 1 997.39 850.40 57.36 o -10 6 1 38.32 30.53 12.78 o -9 6 1 1084.97 1115.00 74.30 o -8 6 1 1835.41 1789.24 106.10 o -7 6 1 5033.21 5361.41 65.81 o -6 6 1 2335.10 2400.50 57.01 o -5 6 1 2692.74 2680.88 35.75 o -4 6 1 901.48 845.04 24.49 o -3 6 1 473.02 371.04 15.54 o -2 6 1 11387.44 12124.27 233.28 o -1 6 1 113.38 162.30 9.66 o 0 6 1 2247.61 2189.46 31.55 o 1 6 1 215.15 280.48 12.88 o 2 6 1 145.48 128.02 12.33 o 3 6 1 49.81 48.04 5.79 o 4 6 1 1595.60 1609.58 35.75 o 5 6 1 5.17 10.91 7.22 o 6 6 1 827.14 885.65 26.68 o 7 6 1 101.04 81.13 12.75 o 8 6 1 77.27 97.17 14.86 o 9 6 1 334.30 311.03 26.82 o 10 6 1 143.34 130.39 31.87 o 11 6 1 1151.99 1241.74 69.33 o -11 7 1 223.11 240.56 29.06 o -10 7 1 1.20 30.70 10.44 o -9 7 1 58.67 37.21 15.28 o -8 7 1 3.89 18.34 9.27 o -7 7 1 415.30 356.65 24.09 o -6 7 1 1237.43 1173.92 30.89 o -5 7 1 379.84 363.93 18.96 o -4 7 1 230.80 183.55 14.39 o -3 7 1 3606.30 3779.05 51.44 o -2 7 1 1925.55 1937.00 37.20 o -1 7 1 2591.82 2614.41 38.54 o 0 7 1 608.25 540.24 24.92 o 1 7 1 3867.12 4005.92 53.79 o 2 7 1 4.05 13.44 7.70 o 3 7 1 2634.80 2729.57 43.28 o 4 7 1 229.99 209.53 16.26 o 5 7 1 2407.62 2596.68 60.57 o 6 7 1 677.23 614.43 32.85 o 7 7 1 3106.13 3236.78 101.49 o 8 7 1 112.69 125.11 18.95 o 9 7 1 79.62 74.16 26.74 o 10 7 1 85.08 69.97 17.94 o -10 8 1 43.84 27.86 28.32 o -9 8 1 89.57 34.15 27.79 o -8 8 1 1.21 3.25 5.53 o -7 8 1 113.21 98.41 13.78 o -6 8 1 125.52 135.31 13.14 o -5 8 1 338.23 328.19 22.55 o -4 8 1 562.54 486.89 21.45 o -3 8 1 83.02 92.30 11.33 o -2 8 1 1669.33 1587.34 36.49 o -1 8 1 14.40 26.22 6.53 o 0 8 1 1187.09 1074.94 28.81 o 1 8 1 388.18 381.34 16.90 o 2 8 1 1225.43 1304.68 56.61 o 3 8 1 108.80 121.14 13.58 o 4 8 1 2521.76 2487.83 69.37 o 5 8 1 4.39 10.58 6.20 o 6 8 1 1240.90 1135.88 60.67 o 7 8 1 49.34 50.80 10.84 o 8 8 1 263.37 217.89 22.09 o 9 8 1 443.66 425.18 30.55 o 10 8 1 70.89 65.35 20.59 o -9 9 1 17.27 23.95 13.15 o -8 9 1 964.21 948.38 53.79 o -7 9 1 96.22 72.28 13.03 o -6 9 1 2663.81 2679.68 72.18 o -5 9 1 23.87 18.46 6.92 o -4 9 1 942.84 869.67 38.75 o -3 9 1 224.20 259.27 17.99 o -2 9 1 2661.67 2773.07 47.99 o -1 9 1 186.70 167.40 13.04 o 0 9 1 56.93 62.66 9.72 o 1 9 1 1186.92 1159.99 26.65 o 2 9 1 85.11 64.95 12.04 o 3 9 1 1615.53 1669.41 41.90 o 4 9 1 386.36 390.64 20.49 o 5 9 1 695.08 700.43 31.32 o 6 9 1 335.65 292.51 19.31 o 7 9 1 551.32 506.80 37.59 o 8 9 1 949.58 929.70 52.68 o 9 9 1 49.46 20.73 15.38 o -8 10 1 2.23 6.22 13.52 o -7 10 1 1035.50 1089.11 60.56 o -6 10 1 144.53 115.20 15.38 o -5 10 1 1981.31 2149.04 49.21 o -4 10 1 16.44 30.48 10.72 o -3 10 1 350.33 375.60 23.18 o -2 10 1 0.60 8.69 8.82 o -1 10 1 52.27 56.01 12.10 o 0 10 1 59.78 44.92 10.42 o 1 10 1 659.63 675.03 28.03 o 2 10 1 22.60 32.63 11.47 o 3 10 1 41.72 16.85 9.36 o 4 10 1 24.78 27.86 10.66 o 5 10 1 234.77 226.23 18.93 o 6 10 1 0.68 6.83 13.24 o 7 10 1 541.06 474.88 40.04 o 8 10 1 144.50 129.54 24.38 o -7 11 1 3.01 18.14 18.54 o -6 11 1 247.64 256.82 25.91 o -5 11 1 5.14 13.91 10.09 o -4 11 1 499.48 578.76 29.50 o -3 11 1 432.79 483.04 27.07 o -2 11 1 2.00 9.18 8.24 o -1 11 1 315.30 299.04 23.32 o 0 11 1 183.75 203.18 18.44 o 1 11 1 462.18 470.50 27.33 o 2 11 1 0.78 5.58 10.05 o 3 11 1 398.00 420.89 24.94 o 4 11 1 25.78 36.78 11.69 o 5 11 1 589.19 596.54 32.76 o 6 11 1 83.36 95.24 15.67 o 7 11 1 174.68 178.06 25.13 o -6 12 1 2.40 25.72 11.03 o -5 12 1 221.47 226.95 26.16 o -4 12 1 12.24 30.95 15.58 o -3 12 1 523.64 469.13 34.08 o -2 12 1 375.79 458.09 27.35 o -1 12 1 20.69 34.81 16.44 o 0 12 1 1022.73 1088.31 40.38 o 1 12 1 5.76 3.90 8.34 o 2 12 1 1058.97 1192.35 70.09 o 3 12 1 0.65 8.27 9.20 o 4 12 1 578.16 650.74 31.76 o 5 12 1 176.87 154.90 24.71 o 6 12 1 996.15 1060.79 51.75 o -4 13 1 11.77 54.58 15.77 o -3 13 1 535.39 584.50 35.09 o -2 13 1 53.64 63.60 19.05 o -1 13 1 372.47 383.05 42.36 o 0 13 1 0.52 23.36 13.67 o 1 13 1 311.12 350.16 33.94 o 2 13 1 0.31 15.98 9.63 o 3 13 1 268.21 318.82 23.39 o -12 0 2 59.06 41.98 17.14 o -10 0 2 519.03 475.59 80.30 o -8 0 2 3119.10 3402.73 93.71 o -6 0 2 897.14 874.55 35.00 o -4 0 2 727.31 1097.18 34.81 o -2 0 2 1981.76 2266.70 40.63 o 2 0 2 8520.75 9239.02 84.36 o 4 0 2 27697.01 33667.43 218.33 o 6 0 2 3307.81 3692.95 86.95 o 8 0 2 1787.50 1960.77 63.19 o 10 0 2 2618.72 2852.76 90.98 o 12 0 2 10.12 47.41 41.17 o -12 1 2 42.38 35.90 11.60 o -11 1 2 424.35 443.71 27.38 o -10 1 2 120.48 117.44 22.02 o -9 1 2 13.97 9.95 10.66 o -8 1 2 1191.96 1300.87 37.19 o -7 1 2 556.87 553.25 22.13 o -6 1 2 122.64 131.07 13.24 o -5 1 2 4.05 14.13 7.45 o -4 1 2 113.87 141.49 11.51 o -3 1 2 1634.24 1699.23 25.54 o -2 1 2 3.10 16.06 5.75 o -1 1 2 21479.49 21622.62 96.64 o 0 1 2 1795.59 1712.41 18.34 o 1 1 2 234.60 254.26 7.15 o 2 1 2 8.19 6.00 3.11 o 3 1 2 13652.01 14636.73 57.29 o 4 1 2 720.46 870.92 18.77 o 5 1 2 2084.99 2107.89 30.81 o 6 1 2 42.92 68.17 11.75 o 7 1 2 222.27 244.64 17.82 o 8 1 2 163.08 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