#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/29/2222956.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_2222956_Fobs loop_ _publ_author_name 'Zhang, Jun' 'Chen, Xiao-Dan' 'Zhang, Huai-Hong' 'Sun, Bai-Wang' _publ_section_title ; Bis{\m-2-[1-(2-Pyridylmethylimino)ethyl]phenolato}bis[azidocopper(II)] ; _journal_coeditor_code AT2842 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1136 _journal_volume 65 _journal_year 2009 _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 96.251 _cell_angle_gamma 90.000 _cell_length_a 10.1066 _cell_length_b 8.0545 _cell_length_c 16.7027 _exptl_crystal_F_000 676.00 _reflns_d_resolution_high 0.8404 _[local]_cod_data_source_file at2842Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 090628a in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 206.25 _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 4463.12 4591.34 46.03 o 4 0 0 3727.05 3806.55 62.38 o 6 0 0 10304.34 10429.88 95.05 o 8 0 0 2331.32 2534.70 112.57 o 10 0 0 602.00 612.03 79.90 o 1 1 0 1956.23 2002.80 38.26 o 2 1 0 45.37 33.31 10.00 o 3 1 0 52.56 82.28 10.79 o 4 1 0 2609.91 2658.03 61.30 o 5 1 0 568.28 596.36 16.79 o 6 1 0 807.30 759.70 27.64 o 7 1 0 12.14 10.34 27.01 o 8 1 0 11.60 2.35 36.43 o 9 1 0 389.50 450.22 42.98 o 10 1 0 248.78 229.12 40.47 o 11 1 0 27.79 -7.97 30.91 o 0 2 0 24.19 2.13 14.55 o 1 2 0 10903.07 11880.17 193.17 o 2 2 0 16845.99 17550.02 103.09 o 3 2 0 173.31 175.33 15.21 o 4 2 0 3232.82 3133.00 38.08 o 5 2 0 69.41 59.81 12.94 o 6 2 0 1518.18 1507.58 40.63 o 7 2 0 166.69 177.66 32.91 o 8 2 0 1287.46 1298.12 64.75 o 9 2 0 2.83 16.36 26.68 o 10 2 0 747.31 775.84 101.15 o 11 2 0 43.95 28.14 33.95 o 1 3 0 12939.55 13112.93 116.74 o 2 3 0 254.04 212.06 16.79 o 3 3 0 10547.57 10882.96 131.65 o 4 3 0 5.88 4.48 12.61 o 5 3 0 2373.31 2221.85 38.19 o 6 3 0 320.14 291.98 24.16 o 7 3 0 978.91 942.14 46.82 o 8 3 0 361.91 335.14 40.54 o 9 3 0 868.29 905.31 59.08 o 10 3 0 9.05 10.76 37.14 o 11 3 0 387.64 381.80 50.20 o 0 4 0 982.08 970.98 53.53 o 1 4 0 0.82 -1.88 8.75 o 2 4 0 1055.46 1078.62 33.39 o 3 4 0 475.19 452.75 23.99 o 4 4 0 384.56 371.85 24.46 o 5 4 0 29.23 39.78 16.88 o 6 4 0 211.35 200.52 24.57 o 7 4 0 40.24 51.49 20.06 o 8 4 0 539.39 489.83 46.23 o 9 4 0 63.84 22.65 29.63 o 10 4 0 0.17 14.65 36.66 o 1 5 0 4067.23 3979.70 87.16 o 2 5 0 60.43 34.57 16.60 o 3 5 0 1779.95 1818.03 47.65 o 4 5 0 44.79 20.00 19.24 o 5 5 0 1682.91 1754.76 42.76 o 6 5 0 6.49 4.65 20.27 o 7 5 0 1716.97 1757.11 76.19 o 8 5 0 34.00 49.92 34.02 o 9 5 0 491.91 470.55 47.02 o 10 5 0 49.38 77.31 34.86 o 0 6 0 423.00 397.92 57.46 o 1 6 0 10.89 17.57 21.42 o 2 6 0 321.69 310.64 27.74 o 3 6 0 20.23 32.46 22.73 o 4 6 0 210.25 267.99 43.63 o 5 6 0 163.79 203.10 29.43 o 6 6 0 203.75 209.95 27.17 o 7 6 0 19.65 13.46 19.22 o 8 6 0 152.98 182.40 50.77 o 9 6 0 50.33 71.16 36.46 o 1 7 0 1265.13 1288.35 63.59 o 2 7 0 142.06 164.68 30.15 o 3 7 0 107.82 145.70 24.25 o 4 7 0 51.54 75.61 21.57 o 5 7 0 724.63 692.05 51.22 o 6 7 0 21.44 41.58 25.13 o 7 7 0 335.17 387.01 36.02 o 8 7 0 42.95 5.46 23.07 o 0 8 0 571.52 604.94 73.60 o 1 8 0 117.50 94.87 29.78 o 2 8 0 355.02 346.84 54.71 o 3 8 0 52.98 75.34 21.02 o 4 8 0 652.96 718.71 57.43 o 5 8 0 25.79 15.30 22.78 o 6 8 0 326.09 384.82 41.81 o 1 9 0 13.10 -9.42 26.02 o 2 9 0 0.20 4.08 27.81 o 3 9 0 19.97 84.25 50.75 o 4 9 0 0.14 34.92 65.93 o -11 0 1 130.11 157.43 63.76 o -9 0 1 1915.20 1799.09 103.91 o -7 0 1 3834.17 3376.98 117.68 o -5 0 1 11735.54 11501.71 108.83 o -3 0 1 6830.75 6789.78 109.42 o -1 0 1 31201.94 31556.27 257.80 o 1 0 1 21852.48 21926.50 342.22 o 3 0 1 2682.68 2798.50 42.71 o 5 0 1 2742.80 2618.83 51.36 o 7 0 1 3068.72 2964.11 113.75 o 9 0 1 1312.30 1192.57 86.98 o 11 0 1 518.53 652.17 86.59 o -11 1 1 111.03 141.97 37.58 o -10 1 1 14.38 -0.25 29.98 o -9 1 1 78.13 86.59 42.51 o -8 1 1 426.22 349.90 53.13 o -7 1 1 156.33 145.65 28.53 o -6 1 1 28.71 7.58 13.63 o -5 1 1 1800.53 1879.97 81.13 o -4 1 1 2287.20 2292.11 36.38 o -3 1 1 12.95 15.81 10.51 o -2 1 1 3068.18 3108.68 27.65 o -1 1 1 96.45 81.11 7.68 o 0 1 1 3037.71 3363.24 40.04 o 1 1 1 866.54 892.39 17.41 o 2 1 1 9313.65 9598.68 175.60 o 3 1 1 1189.40 1257.12 22.66 o 4 1 1 175.31 159.65 13.76 o 5 1 1 672.29 728.23 20.41 o 6 1 1 131.84 110.79 13.20 o 7 1 1 334.08 318.31 37.51 o 8 1 1 2369.77 2329.79 83.05 o 9 1 1 343.38 315.86 39.57 o 10 1 1 0.83 -37.54 25.03 o 11 1 1 142.38 118.08 37.80 o -11 2 1 80.53 57.12 40.00 o -10 2 1 211.54 220.55 40.35 o -9 2 1 320.21 290.34 40.61 o -8 2 1 37.89 57.16 37.22 o -7 2 1 1852.40 1834.44 67.04 o -6 2 1 89.00 68.49 17.42 o -5 2 1 3035.55 2963.97 36.62 o -4 2 1 1245.95 1314.05 24.53 o -3 2 1 3150.11 3068.90 56.21 o -2 2 1 1996.77 2222.29 34.27 o -1 2 1 7935.84 8262.94 92.95 o 0 2 1 3198.01 3308.51 86.74 o 1 2 1 42540.37 42999.89 334.70 o 2 2 1 12562.03 13052.28 136.62 o 3 2 1 9465.65 9508.67 82.88 o 4 2 1 268.14 293.45 15.87 o 5 2 1 4130.41 3920.22 77.97 o 6 2 1 3.22 0.23 15.13 o 7 2 1 2260.15 2238.06 52.90 o 8 2 1 100.89 110.02 45.46 o 9 2 1 1341.16 1343.19 94.07 o 10 2 1 45.81 11.59 27.51 o 11 2 1 334.27 427.70 52.23 o -11 3 1 73.50 122.31 43.09 o -10 3 1 1037.50 1008.06 65.29 o -9 3 1 82.91 104.91 34.04 o -8 3 1 472.86 473.17 44.48 o -7 3 1 23.78 9.52 18.17 o -6 3 1 2122.27 2145.81 56.68 o -5 3 1 6.67 1.31 11.90 o -4 3 1 7755.22 7925.10 202.05 o -3 3 1 524.98 492.45 22.44 o -2 3 1 6077.06 6105.27 113.44 o -1 3 1 13.88 16.70 12.91 o 0 3 1 2686.12 2445.82 35.78 o 1 3 1 435.77 423.50 18.07 o 2 3 1 3903.09 3777.42 43.83 o 3 3 1 20.70 20.96 15.31 o 4 3 1 3134.70 3013.07 64.19 o 5 3 1 475.87 447.02 21.55 o 6 3 1 924.75 921.65 36.48 o 7 3 1 505.71 500.68 32.03 o 8 3 1 208.00 219.10 37.15 o 9 3 1 0.89 11.85 34.76 o 10 3 1 910.85 886.69 60.94 o 11 3 1 167.27 172.92 41.84 o -10 4 1 2.03 -7.05 26.84 o -9 4 1 42.22 57.44 31.94 o -8 4 1 4.56 4.05 27.33 o -7 4 1 298.00 248.95 26.84 o -6 4 1 25.62 11.23 19.14 o -5 4 1 96.68 101.42 15.09 o -4 4 1 279.92 279.01 19.36 o -3 4 1 6.51 -0.94 12.87 o -2 4 1 786.49 872.19 31.15 o -1 4 1 66.22 52.49 14.82 o 0 4 1 622.24 634.78 23.21 o 1 4 1 904.03 901.55 21.27 o 2 4 1 95.89 100.46 15.88 o 3 4 1 1356.71 1354.55 36.31 o 4 4 1 859.30 871.12 31.98 o 5 4 1 69.82 74.89 17.47 o 6 4 1 309.84 288.44 25.81 o 7 4 1 48.28 35.80 21.15 o 8 4 1 137.81 121.26 32.44 o 9 4 1 9.45 11.69 38.37 o 10 4 1 72.89 24.81 37.12 o -10 5 1 89.37 102.94 40.25 o -9 5 1 63.18 43.47 36.25 o -8 5 1 1713.73 1820.99 78.34 o -7 5 1 5.15 3.17 22.53 o -6 5 1 1657.86 1708.17 66.98 o -5 5 1 0.39 1.35 14.77 o -4 5 1 1365.16 1362.63 53.24 o -3 5 1 91.55 79.28 19.95 o -2 5 1 2089.34 2037.15 49.59 o -1 5 1 910.70 911.04 34.07 o 0 5 1 8093.41 8070.14 174.13 o 1 5 1 16.96 -0.58 11.10 o 2 5 1 5119.04 5234.48 115.55 o 3 5 1 99.95 76.57 16.27 o 4 5 1 1912.53 1875.38 48.80 o 5 5 1 49.61 53.98 17.51 o 6 5 1 2114.12 2223.90 61.47 o 7 5 1 40.42 29.78 18.94 o 8 5 1 720.53 820.05 73.99 o 9 5 1 85.71 106.02 41.33 o 10 5 1 296.87 284.55 71.24 o -9 6 1 107.65 121.93 39.17 o -8 6 1 43.53 39.80 32.47 o -7 6 1 64.08 58.33 25.75 o -6 6 1 12.93 19.58 20.84 o -5 6 1 325.87 335.31 24.96 o -4 6 1 104.27 74.78 24.71 o -3 6 1 112.54 89.80 24.18 o -2 6 1 112.04 115.86 22.46 o -1 6 1 237.84 204.48 33.81 o 0 6 1 21.03 4.67 24.49 o 1 6 1 1049.95 1087.47 75.77 o 2 6 1 209.41 150.68 20.74 o 3 6 1 69.97 58.79 18.24 o 4 6 1 176.91 180.50 25.79 o 5 6 1 344.90 356.78 29.27 o 6 6 1 90.79 154.96 45.89 o 7 6 1 206.38 189.81 26.62 o 8 6 1 111.26 118.90 32.98 o 9 6 1 1.68 12.39 33.99 o -8 7 1 207.92 216.54 35.54 o -7 7 1 105.74 82.09 27.42 o -6 7 1 518.92 540.61 37.01 o -5 7 1 4.99 13.18 23.16 o -4 7 1 294.77 283.96 35.69 o -3 7 1 19.71 23.38 19.80 o -2 7 1 280.53 269.52 35.81 o -1 7 1 3.26 -16.98 21.81 o 0 7 1 748.74 822.48 56.28 o 1 7 1 8.10 -0.28 26.48 o 2 7 1 1080.56 1128.81 81.08 o 3 7 1 92.48 132.06 24.82 o 4 7 1 429.37 476.24 34.64 o 5 7 1 19.65 41.11 25.19 o 6 7 1 124.83 157.55 33.29 o 7 7 1 45.09 27.10 20.95 o 8 7 1 160.98 185.31 30.59 o -6 8 1 0.58 17.43 23.26 o -5 8 1 330.79 378.20 45.06 o -4 8 1 35.60 111.96 46.02 o -3 8 1 747.28 793.31 43.05 o -2 8 1 49.93 23.06 30.00 o -1 8 1 318.70 304.94 44.44 o 0 8 1 56.75 7.71 27.89 o 1 8 1 420.91 427.14 43.14 o 2 8 1 176.45 144.55 27.86 o 3 8 1 1117.37 1167.48 50.99 o 4 8 1 83.80 94.47 26.79 o 5 8 1 255.61 263.22 39.94 o 6 8 1 96.64 98.76 26.39 o -4 9 1 0.46 -64.15 47.62 o -3 9 1 19.81 -5.12 38.97 o -2 9 1 0.41 -22.72 29.03 o -1 9 1 116.37 93.40 40.21 o 0 9 1 110.82 95.48 35.33 o 1 9 1 56.83 166.84 88.03 o 2 9 1 0.73 106.09 82.15 o 3 9 1 55.33 116.53 75.18 o 4 9 1 3.52 67.30 101.94 o -12 0 2 16.89 -18.11 52.74 o -10 0 2 116.49 101.94 58.64 o -8 0 2 1214.16 1206.74 82.26 o -6 0 2 8367.11 8132.30 168.06 o -4 0 2 1780.59 1617.64 61.40 o -2 0 2 616.83 682.03 40.74 o 0 0 2 26066.35 24667.02 145.78 o 2 0 2 8682.08 8869.12 192.46 o 4 0 2 4869.38 4520.41 64.17 o 6 0 2 6340.60 6319.06 96.23 o 8 0 2 4427.59 4545.15 155.86 o 10 0 2 649.77 669.89 74.78 o -11 1 2 13.56 5.31 37.85 o -10 1 2 69.05 94.66 34.52 o -9 1 2 260.02 273.14 39.54 o -8 1 2 251.38 282.41 42.01 o -7 1 2 839.35 773.16 44.51 o -6 1 2 1.62 -1.91 13.12 o -5 1 2 1927.74 1925.85 61.13 o -4 1 2 165.61 157.91 15.93 o -3 1 2 432.65 416.45 11.12 o -2 1 2 298.04 309.82 11.15 o -1 1 2 9739.97 10252.66 77.86 o 0 1 2 1429.01 1395.76 21.88 o 1 1 2 909.14 950.19 22.74 o 2 1 2 1291.41 1447.16 46.49 o 3 1 2 299.81 285.78 14.83 o 4 1 2 1314.00 1280.36 30.68 o 5 1 2 433.61 379.67 18.73 o 6 1 2 496.35 496.52 20.56 o 7 1 2 490.12 418.09 43.67 o 8 1 2 575.93 557.04 51.76 o 9 1 2 47.47 35.48 31.30 o 10 1 2 276.35 228.60 45.88 o 11 1 2 1.29 -34.33 30.79 o -11 2 2 23.51 -0.38 27.67 o -10 2 2 196.09 227.49 40.24 o -9 2 2 18.25 26.71 30.44 o -8 2 2 909.95 931.90 52.97 o -7 2 2 21.68 66.93 33.24 o -6 2 2 1129.94 1009.54 32.59 o -5 2 2 191.55 195.66 12.62 o -4 2 2 12105.59 12531.83 85.56 o -3 2 2 890.48 896.54 16.21 o -2 2 2 5510.15 5551.13 89.54 o -1 2 2 1719.28 1858.18 31.91 o 0 2 2 164.75 92.34 14.22 o 1 2 2 88.31 97.07 12.27 o 2 2 2 27063.56 28504.29 146.89 o 3 2 2 101.21 94.50 14.97 o 4 2 2 3209.23 3053.84 42.10 o 5 2 2 65.52 72.41 13.96 o 6 2 2 1060.48 1005.48 37.78 o 7 2 2 19.46 11.98 18.87 o 8 2 2 162.75 205.85 40.84 o 9 2 2 493.41 450.57 49.91 o 10 2 2 413.78 383.20 48.80 o 11 2 2 36.46 60.06 48.21 o -11 3 2 268.52 271.02 44.05 o -10 3 2 67.81 91.10 39.17 o -9 3 2 164.67 230.97 38.38 o -8 3 2 17.94 -10.91 32.28 o -7 3 2 1207.04 1174.70 53.49 o -6 3 2 52.67 37.85 19.58 o -5 3 2 2327.39 2182.10 39.66 o -4 3 2 342.34 339.74 13.49 o -3 3 2 7269.82 7469.10 65.12 o -2 3 2 3.39 -10.13 13.84 o -1 3 2 127.99 86.34 14.01 o 0 3 2 1663.65 1795.90 32.77 o 1 3 2 4049.44 3918.06 64.85 o 2 3 2 1404.42 1470.91 33.39 o 3 3 2 7192.02 7231.74 74.56 o 4 3 2 105.29 100.52 14.70 o 5 3 2 2088.00 2144.52 40.43 o 6 3 2 625.97 607.02 30.95 o 7 3 2 693.96 717.96 35.95 o 8 3 2 63.74 72.95 27.81 o 9 3 2 1028.60 1056.58 61.48 o 10 3 2 4.41 18.06 36.81 o 11 3 2 339.87 409.06 51.34 o -10 4 2 22.89 -4.24 26.55 o -9 4 2 288.53 301.10 44.78 o -8 4 2 1.04 24.21 61.01 o -7 4 2 2.27 -6.00 18.13 o -6 4 2 274.93 268.12 24.83 o -5 4 2 119.20 125.43 15.45 o -4 4 2 174.08 198.94 16.88 o -3 4 2 671.30 690.17 27.71 o -2 4 2 1.58 6.86 13.50 o -1 4 2 15.60 14.04 15.18 o 0 4 2 2314.91 2313.21 41.38 o 1 4 2 125.35 140.45 13.06 o 2 4 2 528.63 511.94 21.04 o 3 4 2 3223.68 3236.02 55.99 o 4 4 2 1724.82 1564.75 41.59 o 5 4 2 49.42 36.07 15.47 o 6 4 2 0.52 2.60 17.98 o 7 4 2 1016.62 1007.27 44.08 o 8 4 2 88.43 119.57 59.83 o 9 4 2 62.60 51.60 40.34 o 10 4 2 133.50 114.12 41.37 o -10 5 2 35.33 26.76 37.29 o -9 5 2 697.58 709.17 56.33 o -8 5 2 38.71 26.28 32.78 o -7 5 2 1118.26 1116.67 45.10 o -6 5 2 0.03 -13.01 19.91 o -5 5 2 1796.95 1799.52 52.79 o -4 5 2 0.65 15.03 19.81 o -3 5 2 3273.46 3176.07 62.56 o -2 5 2 1885.96 1805.40 74.59 o -1 5 2 2226.70 2176.93 41.28 o 0 5 2 48.31 42.10 13.62 o 1 5 2 4957.15 4851.28 83.76 o 2 5 2 4.55 8.51 14.45 o 3 5 2 3350.70 3261.48 61.71 o 4 5 2 36.15 60.86 19.17 o 5 5 2 708.37 700.80 37.72 o 6 5 2 192.66 182.45 26.03 o 7 5 2 454.80 505.62 36.09 o 8 5 2 23.14 0.24 26.75 o 9 5 2 195.86 231.96 39.89 o -9 6 2 2.64 18.97 31.68 o -8 6 2 219.12 160.21 41.52 o -7 6 2 19.21 25.34 24.85 o -6 6 2 70.52 84.21 21.44 o -5 6 2 104.48 106.58 25.53 o -4 6 2 325.38 279.72 28.04 o -3 6 2 25.22 11.10 18.16 o -2 6 2 285.55 307.25 28.26 o -1 6 2 13.21 1.58 19.13 o 0 6 2 887.02 836.12 60.81 o 1 6 2 257.06 282.20 50.77 o 2 6 2 299.69 294.98 23.58 o 3 6 2 0.47 -14.59 18.03 o 4 6 2 5.68 12.71 16.63 o 5 6 2 906.28 846.18 39.53 o 6 6 2 237.93 274.11 30.84 o 7 6 2 69.32 62.67 22.36 o 8 6 2 82.22 98.74 29.98 o 9 6 2 25.94 29.52 39.75 o -8 7 2 5.41 2.76 23.93 o -7 7 2 360.32 425.80 37.21 o -6 7 2 3.57 -8.16 23.32 o -5 7 2 590.37 702.59 40.96 o -4 7 2 40.89 27.39 19.59 o -3 7 2 38.74 44.25 21.64 o -2 7 2 4.10 5.84 25.32 o -1 7 2 825.31 846.50 51.19 o 0 7 2 0.79 -33.43 48.61 o 1 7 2 1594.47 1626.13 59.15 o 2 7 2 203.35 250.89 34.91 o 3 7 2 355.31 325.56 28.50 o 4 7 2 493.84 512.34 41.72 o 5 7 2 333.45 329.14 30.81 o 6 7 2 9.28 6.58 18.93 o 7 7 2 125.81 181.88 28.86 o -6 8 2 302.03 283.82 41.49 o -5 8 2 6.78 -7.36 24.39 o -4 8 2 219.31 266.80 31.79 o -3 8 2 2.33 -9.05 36.60 o -2 8 2 540.83 537.40 48.64 o -1 8 2 95.73 81.87 36.93 o 0 8 2 615.82 670.67 76.75 o 1 8 2 246.77 278.46 32.69 o 2 8 2 341.73 390.97 48.21 o 3 8 2 47.76 72.51 26.01 o 4 8 2 452.08 500.51 36.40 o 5 8 2 111.57 81.08 30.34 o 6 8 2 131.09 128.61 31.04 o -4 9 2 16.21 16.92 41.72 o -3 9 2 0.50 -50.20 33.47 o -2 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