#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:30:32 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181245 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/23/2232330.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_2232330_Fobs loop_ _publ_author_name 'Fairuz, Zainal Abidin' 'Aiyub, Zaharah' 'Abdullah, Zanariah' 'Ng, Seik Weng' 'Tiekink, Edward R. T.' _publ_section_title ; Tetra-\m-acetato-\k^8^O:O'-bis{[N-(4-methylphenyl)pyridin-2-amine-\kN^1^]copper(II)}(Cu---Cu) ; _journal_coeditor_code HG5122 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1636 _journal_volume 67 _journal_year 2011 _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 95.717 _cell_angle_gamma 90.000 _cell_length_a 7.6285 _cell_length_b 11.3242 _cell_length_c 18.5659 _exptl_crystal_F_000 756.00 _reflns_d_resolution_high 0.8410 _cod_data_source_file hg5122Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 197.04 _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 34334.23 27562.72 2367.03 o 2 0 0 723.03 617.59 63.56 o 3 0 0 1165.76 1068.75 104.44 o 4 0 0 12.93 17.36 17.43 o 5 0 0 3226.85 2614.67 179.88 o 6 0 0 3477.17 2809.15 265.87 o 7 0 0 1074.82 916.00 83.08 o 8 0 0 103.55 15.62 31.86 o 9 0 0 337.09 286.64 53.60 o 1 1 0 4969.29 4931.00 528.07 o 2 1 0 2174.73 1884.09 103.35 o 3 1 0 12.36 4.12 9.49 o 4 1 0 16.62 37.23 13.35 o 5 1 0 113.54 133.87 23.86 o 6 1 0 111.00 244.00 34.55 o 7 1 0 408.40 437.77 40.35 o 8 1 0 22.00 99.29 31.68 o 9 1 0 72.38 187.15 37.37 o 0 2 0 7726.74 8063.41 696.39 o 1 2 0 8623.24 7552.59 351.12 o 2 2 0 262.60 493.72 47.28 o 3 2 0 929.55 849.55 72.73 o 4 2 0 6.62 8.74 12.63 o 5 2 0 14.15 57.98 18.88 o 6 2 0 2.27 -2.62 25.26 o 7 2 0 398.82 560.43 110.42 o 8 2 0 25.94 302.70 58.21 o 1 3 0 566.16 523.25 35.85 o 2 3 0 6044.64 6030.82 288.36 o 3 3 0 6235.45 6306.44 362.81 o 4 3 0 1142.03 1681.50 105.31 o 5 3 0 577.09 718.84 42.63 o 6 3 0 93.20 139.18 25.06 o 7 3 0 374.72 360.63 38.61 o 8 3 0 1571.19 1248.64 76.93 o 0 4 0 4535.03 4712.84 595.49 o 1 4 0 12737.63 12092.03 660.55 o 2 4 0 6337.94 6491.23 363.33 o 3 4 0 486.90 688.04 45.41 o 4 4 0 2205.23 2742.96 121.88 o 5 4 0 1509.35 1605.78 76.20 o 6 4 0 407.64 498.04 41.69 o 7 4 0 1046.55 1276.13 154.15 o 8 4 0 13.92 103.05 48.30 o 1 5 0 219.23 391.89 21.38 o 2 5 0 266.67 526.93 48.00 o 3 5 0 248.37 420.76 25.89 o 4 5 0 5.03 31.48 17.25 o 6 5 0 161.32 955.51 112.38 o 7 5 0 87.99 121.45 29.06 o 8 5 0 232.71 192.11 35.94 o 0 6 0 5134.22 6191.44 434.89 o 1 6 0 2487.71 2791.30 163.42 o 2 6 0 1223.35 1468.81 95.94 o 3 6 0 2.01 22.16 11.69 o 4 6 0 932.10 1083.61 59.86 o 5 6 0 2449.37 2583.61 123.64 o 6 6 0 777.88 964.82 60.77 o 7 6 0 100.13 200.21 35.95 o 8 6 0 34.12 48.79 30.08 o 1 7 0 3424.46 3855.29 156.41 o 2 7 0 1773.97 2147.35 119.67 o 3 7 0 1895.45 2406.29 102.00 o 4 7 0 326.45 1702.20 111.38 o 5 7 0 125.33 475.65 55.81 o 6 7 0 589.43 779.18 68.59 o 7 7 0 596.89 774.82 75.81 o 0 8 0 169.63 174.88 79.25 o 1 8 0 21.77 212.58 73.84 o 2 8 0 477.78 840.19 120.48 o 3 8 0 240.42 392.51 55.52 o 4 8 0 74.75 675.06 87.28 o 5 8 0 329.06 343.36 43.91 o 6 8 0 145.67 402.14 75.34 o 7 8 0 1.75 97.00 59.45 o 1 9 0 270.97 378.60 41.93 o 2 9 0 972.25 1175.26 80.62 o 3 9 0 125.44 294.93 100.95 o 4 9 0 126.29 144.92 29.16 o 5 9 0 54.00 95.24 36.31 o 6 9 0 85.26 83.45 50.81 o 0 10 0 580.21 509.36 72.30 o 1 10 0 818.60 931.00 119.54 o 2 10 0 338.22 367.31 44.33 o 3 10 0 82.40 99.28 33.29 o 4 10 0 1378.81 1493.23 103.91 o 5 10 0 1282.76 1398.50 111.94 o 6 10 0 407.01 392.41 110.60 o 1 11 0 513.99 1022.09 167.81 o 2 11 0 30.09 61.21 50.44 o 3 11 0 197.24 102.83 36.66 o 4 11 0 76.97 170.23 109.63 o 5 11 0 9.94 0.15 41.72 o 0 12 0 678.57 599.10 89.31 o 1 12 0 292.52 331.81 49.19 o 2 12 0 338.99 355.65 58.60 o 3 12 0 131.96 243.15 91.59 o 4 12 0 279.24 227.67 51.51 o 1 13 0 42.10 -9.31 83.81 o 2 13 0 258.85 151.46 66.73 o -9 1 1 157.27 181.82 48.76 o -8 1 1 0.11 -7.44 25.77 o -7 1 1 590.81 757.49 55.10 o -6 1 1 3094.71 2686.82 131.34 o -5 1 1 1210.90 1092.46 60.11 o -4 1 1 1555.34 1489.97 76.19 o -3 1 1 270.47 249.94 17.49 o -2 1 1 50.02 119.31 12.41 o -1 1 1 14120.24 14048.92 762.35 o 0 1 1 10846.88 11688.32 652.37 o 1 1 1 2946.24 4137.30 216.21 o 2 1 1 9741.77 9089.99 482.71 o 3 1 1 3553.56 3204.44 152.22 o 4 1 1 1059.90 916.83 68.84 o 5 1 1 1762.42 1510.38 78.79 o 6 1 1 2695.92 2282.44 115.47 o 7 1 1 123.17 167.69 43.83 o 8 1 1 70.73 186.55 43.53 o -8 2 1 512.85 533.23 48.08 o -7 2 1 1692.02 1513.76 83.79 o -6 2 1 1143.97 1013.82 60.13 o -5 2 1 36.50 59.59 25.40 o -4 2 1 513.50 432.62 27.90 o -3 2 1 4641.42 4941.29 209.75 o -2 2 1 2472.67 2155.64 122.44 o -1 2 1 1400.73 1208.84 70.52 o 0 2 1 19.82 22.15 6.78 o 1 2 1 11.87 24.30 8.87 o 2 2 1 318.27 317.00 21.07 o 3 2 1 3326.39 2779.92 159.97 o 4 2 1 5.17 166.75 38.22 o 5 2 1 57.86 75.75 17.59 o 6 2 1 1709.34 1495.59 80.66 o 7 2 1 628.13 588.50 48.10 o 8 2 1 625.32 687.70 55.64 o -8 3 1 96.43 1008.78 95.73 o -7 3 1 197.95 273.74 74.66 o -6 3 1 548.92 684.59 61.32 o -5 3 1 1734.00 1925.61 90.20 o -4 3 1 1100.23 1367.36 98.22 o -3 3 1 688.32 813.38 39.91 o -2 3 1 1054.80 1006.64 69.16 o -1 3 1 3100.75 2781.89 156.68 o 0 3 1 31.98 38.32 17.48 o 1 3 1 338.78 378.10 22.45 o 2 3 1 3379.78 3684.83 264.81 o 3 3 1 522.86 763.04 53.10 o 4 3 1 841.15 1185.26 78.97 o 5 3 1 228.59 305.86 49.50 o 6 3 1 74.66 107.04 23.88 o 7 3 1 65.94 339.09 207.45 o 8 3 1 3.58 192.35 126.29 o -8 4 1 333.61 356.06 42.23 o -7 4 1 816.35 931.77 167.15 o -6 4 1 2.36 181.90 48.43 o -4 4 1 1403.54 1813.90 100.37 o -3 4 1 2263.48 2480.78 131.58 o -2 4 1 7136.39 6812.25 319.64 o -1 4 1 673.07 996.15 54.88 o 0 4 1 67.91 82.18 11.72 o 1 4 1 3563.85 3819.83 219.62 o 2 4 1 10460.31 10811.82 560.21 o 3 4 1 3271.36 3179.96 167.18 o 4 4 1 761.86 1067.36 52.64 o 5 4 1 1.46 33.04 24.63 o 6 4 1 44.60 79.02 33.30 o 7 4 1 1052.45 1124.70 87.49 o 8 4 1 878.29 739.12 59.27 o -8 5 1 87.33 102.80 30.86 o -7 5 1 431.27 497.17 55.36 o -6 5 1 1275.50 1386.22 76.34 o -5 5 1 1705.75 1942.59 90.40 o -4 5 1 2410.10 2459.22 133.55 o -3 5 1 20.97 20.23 11.31 o -2 5 1 3817.23 3708.47 208.89 o -1 5 1 2940.78 2688.98 140.07 o 0 5 1 2734.74 2737.21 149.15 o 1 5 1 7691.80 7260.14 302.23 o 2 5 1 89.87 147.40 18.05 o 3 5 1 678.57 717.73 36.78 o 4 5 1 1069.07 1262.90 66.46 o 5 5 1 939.39 1169.54 91.08 o 6 5 1 1258.31 1294.90 103.77 o 7 5 1 49.13 38.71 26.36 o 8 5 1 2.14 25.65 28.98 o -8 6 1 90.43 144.72 41.73 o -7 6 1 9.63 42.46 25.54 o -6 6 1 274.19 746.07 91.87 o -4 6 1 1425.89 1837.62 80.07 o -3 6 1 563.39 612.47 34.04 o -2 6 1 19.45 73.61 11.96 o -1 6 1 11.48 139.92 17.95 o 0 6 1 237.53 343.32 26.89 o 1 6 1 273.80 373.78 27.32 o 2 6 1 253.90 306.65 27.37 o 3 6 1 351.29 462.52 28.61 o 4 6 1 485.57 601.72 35.70 o 5 6 1 134.90 211.14 34.22 o 6 6 1 265.19 353.69 39.78 o 7 6 1 316.34 287.32 37.68 o 8 6 1 65.09 83.59 32.56 o -7 7 1 4.36 140.37 80.37 o -6 7 1 244.03 506.96 78.72 o -5 7 1 53.41 79.51 23.74 o -4 7 1 101.83 180.20 43.10 o -3 7 1 27.65 55.03 19.40 o -2 7 1 9.49 89.17 16.42 o -1 7 1 832.08 1040.42 56.36 o 0 7 1 1572.48 1533.04 88.79 o 1 7 1 1803.41 1950.24 149.48 o 2 7 1 13.32 50.19 15.87 o 3 7 1 1124.70 1279.02 83.34 o 4 7 1 2341.81 2553.18 108.15 o 5 7 1 478.67 542.69 40.49 o 6 7 1 277.88 460.54 68.66 o 7 7 1 0.16 118.42 40.50 o -7 8 1 363.33 407.14 52.67 o -6 8 1 20.34 56.04 40.96 o -5 8 1 36.17 140.60 57.58 o -4 8 1 200.97 312.08 27.24 o -3 8 1 1693.40 1965.65 86.29 o -2 8 1 4014.67 4883.50 196.04 o -1 8 1 1890.47 1978.67 148.07 o 0 8 1 259.31 295.04 24.95 o 1 8 1 4007.09 4236.34 233.49 o 2 8 1 4112.30 4489.09 248.82 o 3 8 1 2867.59 3169.95 150.95 o 4 8 1 1229.56 1305.61 74.09 o 5 8 1 128.06 407.06 89.26 o 6 8 1 585.13 690.49 60.39 o 7 8 1 817.72 946.91 82.69 o -6 9 1 259.35 302.83 42.41 o -5 9 1 496.87 553.16 51.59 o -4 9 1 314.10 443.41 49.12 o -3 9 1 148.29 186.13 34.86 o -2 9 1 580.33 1010.57 114.10 o -1 9 1 2540.50 2378.74 181.09 o 0 9 1 2809.16 2243.90 167.53 o 1 9 1 12.40 91.95 33.11 o 2 9 1 554.10 725.96 159.85 o 3 9 1 697.63 804.45 54.46 o 4 9 1 29.41 47.89 34.83 o 5 9 1 193.18 359.38 75.30 o 6 9 1 207.94 273.25 58.35 o -6 10 1 0.79 17.59 83.70 o -5 10 1 3.19 696.13 100.94 o -4 10 1 166.14 1021.37 120.18 o -3 10 1 32.54 7.06 36.90 o -2 10 1 734.43 775.36 64.50 o -1 10 1 614.45 629.21 62.32 o 0 10 1 236.46 265.05 38.50 o 1 10 1 345.12 390.27 44.78 o 2 10 1 353.69 460.20 49.56 o 3 10 1 57.79 95.49 34.54 o 4 10 1 4.15 480.31 85.28 o 5 10 1 7.12 50.89 68.41 o -5 11 1 1046.88 1070.33 96.02 o -4 11 1 789.57 781.68 81.38 o -3 11 1 18.78 6.79 32.99 o -2 11 1 753.64 713.04 64.67 o -1 11 1 3930.93 3144.38 180.67 o 0 11 1 1993.04 1548.29 133.54 o 1 11 1 1508.37 1506.25 110.82 o 2 11 1 292.52 319.68 45.35 o 3 11 1 11.42 -41.63 52.01 o 4 11 1 647.12 690.79 79.90 o 5 11 1 841.50 852.91 87.02 o -4 12 1 172.63 209.15 51.46 o -3 12 1 499.68 486.58 57.82 o -2 12 1 211.94 290.70 53.36 o -1 12 1 7.08 60.70 41.23 o 0 12 1 63.63 126.59 81.83 o 1 12 1 274.77 197.69 53.85 o 2 12 1 419.14 446.30 55.01 o 3 12 1 513.07 452.47 57.02 o 4 12 1 332.57 307.69 56.13 o -2 13 1 93.93 81.62 60.19 o -1 13 1 21.16 13.34 67.11 o 0 13 1 144.47 18.05 36.74 o 1 13 1 16.95 44.89 60.97 o 2 13 1 8.25 18.90 72.12 o -9 0 2 283.26 349.22 80.48 o -8 0 2 248.17 218.50 43.06 o -7 0 2 1880.83 1712.40 161.83 o -6 0 2 4692.26 4077.87 372.43 o -5 0 2 2684.44 2469.92 169.38 o -4 0 2 26.60 30.68 17.41 o -3 0 2 3069.03 2793.07 199.26 o -2 0 2 181.09 187.57 17.54 o -1 0 2 7816.79 6776.64 429.73 o 0 0 2 38825.64 35135.75 2427.65 o 1 0 2 1928.02 1521.27 107.84 o 2 0 2 17604.58 14357.03 1238.26 o 3 0 2 59.28 59.60 39.24 o 4 0 2 1987.59 1749.97 123.60 o 5 0 2 2849.34 2611.02 180.31 o 6 0 2 2701.80 2460.60 239.88 o 7 0 2 30.44 -2.61 28.77 o 8 0 2 326.48 356.05 55.68 o -9 1 2 16.17 81.86 41.04 o -8 1 2 28.23 70.58 28.58 o -7 1 2 612.25 735.02 62.39 o -6 1 2 0.75 118.24 29.30 o -5 1 2 194.77 227.59 26.70 o -4 1 2 4.11 49.87 11.60 o -3 1 2 608.45 512.94 29.38 o -2 1 2 37.65 233.76 32.53 o -1 1 2 197.73 224.41 13.99 o 0 1 2 2489.56 2585.07 148.28 o 1 1 2 949.05 858.69 50.01 o 2 1 2 5002.06 4394.95 241.45 o 3 1 2 1900.29 1556.04 78.10 o 4 1 2 1521.52 1404.05 71.77 o 5 1 2 8.35 33.78 34.75 o 6 1 2 337.00 345.28 34.42 o 7 1 2 329.04 395.52 39.12 o 8 1 2 163.76 230.13 44.56 o -8 2 2 0.16 215.58 59.34 o -7 2 2 583.10 1619.63 124.35 o -6 2 2 534.55 515.13 55.39 o -5 2 2 1351.87 1235.74 62.08 o -4 2 2 154.98 159.51 14.88 o -3 2 2 7.16 4.17 6.61 o -2 2 2 867.33 880.32 57.22 o -1 2 2 1041.45 1557.60 91.76 o 0 2 2 9.06 11.81 8.72 o 1 2 2 6911.51 9370.31 448.29 o 2 2 2 178.09 301.46 24.53 o 3 2 2 164.54 221.70 17.92 o 4 2 2 24.13 54.48 14.16 o 5 2 2 129.92 157.60 22.84 o 6 2 2 184.17 196.61 40.88 o 7 2 2 0.14 7.73 22.24 o 8 2 2 312.48 296.91 38.34 o -8 3 2 843.82 773.75 67.57 o -7 3 2 447.41 530.97 53.10 o -6 3 2 1003.89 1176.36 111.51 o -5 3 2 1042.46 2011.58 125.22 o -4 3 2 6741.69 6812.53 270.90 o -3 3 2 2966.54 3305.31 134.83 o -2 3 2 1693.70 1365.69 69.27 o -1 3 2 1278.47 1199.47 76.27 o 0 3 2 3993.87 5364.86 267.22 o 1 3 2 6959.06 7688.87 323.22 o 2 3 2 17071.21 15659.47 867.80 o 3 3 2 9791.21 9345.93 460.44 o 4 3 2 1360.85 1368.51 73.57 o 5 3 2 1117.76 1061.96 58.67 o 6 3 2 174.10 217.49 30.02 o 7 3 2 1214.87 1114.15 70.28 o 8 3 2 898.85 758.25 80.75 o -8 4 2 67.20 162.88 76.19 o -7 4 2 288.06 790.31 83.47 o -6 4 2 7.13 3.41 17.99 o -5 4 2 1470.61 1552.53 69.13 o -4 4 2 1573.38 1974.29 106.92 o -3 4 2 28.93 62.94 16.87 o -2 4 2 3050.09 3115.47 178.00 o -1 4 2 3487.27 3204.94 163.58 o 0 4 2 3537.66 4180.72 210.74 o 1 4 2 5715.06 6570.08 341.61 o 2 4 2 292.47 428.30 25.69 o 3 4 2 264.89 271.34 22.27 o 4 4 2 625.71 771.23 42.99 o 5 4 2 888.92 1068.22 92.17 o 6 4 2 882.24 1050.21 78.98 o 7 4 2 697.52 654.83 52.17 o 8 4 2 0.32 122.41 37.62 o -8 5 2 182.96 151.66 39.00 o -7 5 2 278.97 461.24 90.08 o -6 5 2 303.37 406.27 39.57 o -5 5 2 826.28 2032.17 126.81 o -4 5 2 300.73 422.66 37.45 o -3 5 2 596.12 758.47 38.24 o -2 5 2 464.73 630.45 36.09 o -1 5 2 3525.54 3866.77 222.23 o 0 5 2 818.52 934.79 76.15 o 1 5 2 1528.73 1855.13 95.96 o 2 5 2 135.37 250.34 17.62 o 3 5 2 82.99 142.36 15.50 o 4 5 2 257.25 258.22 28.49 o 5 5 2 50.05 14.99 35.27 o 6 5 2 27.36 71.65 32.50 o 7 5 2 0.63 -25.97 24.53 o 8 5 2 18.17 -15.80 28.93 o -8 6 2 0.44 15.76 29.86 o -7 6 2 232.07 291.20 35.97 o -6 6 2 2109.50 2280.48 106.69 o -5 6 2 2898.07 3284.21 171.45 o -4 6 2 2004.46 2740.19 122.60 o -3 6 2 96.95 124.87 20.00 o -2 6 2 28.63 38.09 10.88 o -1 6 2 711.35 772.95 65.39 o 0 6 2 4537.13 5228.32 336.33 o 1 6 2 2588.60 2275.67 139.38 o 2 6 2 862.87 1258.75 56.42 o 3 6 2 437.03 432.77 36.29 o 4 6 2 430.13 571.52 34.51 o 5 6 2 238.68 388.04 36.34 o 6 6 2 8.23 17.77 26.97 o 7 6 2 0.97 8.93 28.25 o -7 7 2 420.35 518.97 46.60 o -6 7 2 57.14 155.18 53.66 o -5 7 2 970.17 1116.62 61.80 o -4 7 2 1294.63 1300.62 72.74 o -3 7 2 2473.44 2715.23 160.35 o -2 7 2 902.68 940.75 46.56 o -1 7 2 326.03 433.12 29.89 o 0 7 2 731.65 845.45 76.95 o 1 7 2 3165.92 3186.11 160.55 o 2 7 2 2797.41 3110.85 139.98 o 3 7 2 4601.74 5032.55 242.56 o 4 7 2 878.05 1121.14 56.60 o 5 7 2 13.86 94.29 37.09 o 6 7 2 2026.64 2082.42 169.69 o 7 7 2 965.23 1044.27 135.00 o -7 8 2 28.85 144.83 39.64 o -6 8 2 4.42 -5.26 56.31 o -5 8 2 551.69 601.95 52.85 o -4 8 2 19.89 68.27 27.71 o -3 8 2 4.91 34.84 65.26 o -2 8 2 0.68 103.82 37.31 o -1 8 2 83.08 153.20 61.61 o 0 8 2 9.64 27.67 14.35 o 1 8 2 301.85 392.00 32.54 o 2 8 2 171.32 289.31 79.46 o 3 8 2 1024.55 1570.69 175.54 o 4 8 2 340.16 488.54 57.71 o 5 8 2 750.35 838.16 63.24 o 6 8 2 488.79 517.72 108.11 o 7 8 2 16.59 67.86 36.02 o -6 9 2 9.71 47.97 56.94 o -5 9 2 17.23 389.56 78.43 o -4 9 2 390.98 631.89 77.46 o -3 9 2 1697.15 1869.14 113.64 o -2 9 2 1577.46 1779.46 109.80 o -1 9 2 168.74 289.49 53.62 o 0 9 2 123.19 241.73 34.64 o 1 9 2 597.99 630.00 53.93 o 2 9 2 2626.89 2543.81 127.43 o 3 9 2 540.86 652.60 49.22 o 4 9 2 196.17 213.10 56.57 o 5 9 2 512.53 567.46 78.13 o 6 9 2 279.39 255.38 75.16 o -6 10 2 638.03 680.53 93.10 o -5 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