#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/18/2221820.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_2221820_Fobs loop_ _publ_author_name 'Mahmoudi, Ali' 'Khalaj, Mehdi' 'Gao, Shan' 'Ng, Seik Weng' 'Mohammadgholiha, Mahmoud' _publ_section_title ; Dichlorido{2-[(4-iodophenyl)iminomethyl]pyridine-\k^2^N,N'}copper(II) ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m555 _journal_volume 65 _journal_year 2009 _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 94.891 _cell_angle_gamma 90.000 _cell_length_a 12.2721 _cell_length_b 15.2159 _cell_length_c 7.4709 _exptl_crystal_F_000 844.00 _reflns_d_resolution_high 0.7710 _[local]_cod_data_source_file su2104Isup2.hkl _[local]_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 346.76 _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 2 0 0 12438.35 14007.08 231.81 o 3 0 0 29646.44 33435.82 713.02 o 4 0 0 25580.13 29989.48 642.32 o 5 0 0 24529.80 27540.21 587.91 o 6 0 0 26584.99 31825.94 708.24 o 7 0 0 12645.00 12984.08 251.96 o 8 0 0 26167.22 28255.98 657.67 o 9 0 0 38.24 42.21 9.48 o 10 0 0 22219.55 22851.23 522.11 o 11 0 0 4118.65 4316.98 99.21 o 12 0 0 2961.64 2986.50 71.30 o 13 0 0 4517.48 4500.41 105.31 o 14 0 0 1540.53 1486.31 61.56 o 15 0 0 3478.47 3582.93 113.01 o 2 1 0 14391.22 16538.29 197.78 o 3 1 0 5294.99 5232.29 55.18 o 4 1 0 71.53 89.63 5.36 o 5 1 0 1617.09 1832.47 22.58 o 6 1 0 28.55 85.80 5.74 o 7 1 0 2354.54 2351.18 32.12 o 8 1 0 4210.10 4271.36 56.86 o 9 1 0 129.22 135.00 9.76 o 10 1 0 2798.30 2985.74 50.32 o 11 1 0 4846.42 4675.70 74.07 o 12 1 0 339.59 397.13 19.14 o 13 1 0 220.84 253.67 16.35 o 14 1 0 71.23 72.07 13.77 o 15 1 0 33.01 18.28 11.65 o 1 2 0 2500.35 2682.21 29.76 o 2 2 0 7996.33 8968.91 95.12 o 3 2 0 8446.50 8991.32 100.92 o 4 2 0 508.73 640.47 11.35 o 5 2 0 9447.61 10044.59 122.77 o 6 2 0 0.14 7.36 3.45 o 7 2 0 548.50 529.26 13.30 o 8 2 0 6930.19 7131.06 92.54 o 9 2 0 1764.85 1671.65 29.34 o 10 2 0 6938.20 6920.75 105.04 o 11 2 0 73.39 87.23 10.80 o 12 2 0 69.57 76.48 11.21 o 13 2 0 1362.20 1295.28 32.61 o 14 2 0 2.68 6.10 7.19 o 15 2 0 568.09 618.93 28.32 o 1 3 0 3993.29 4007.44 36.90 o 2 3 0 8827.55 9465.46 104.64 o 3 3 0 3494.49 3472.63 36.48 o 4 3 0 1319.29 1339.79 16.48 o 5 3 0 434.25 449.40 9.69 o 6 3 0 4086.97 4252.86 50.77 o 7 3 0 6021.06 6142.95 76.80 o 8 3 0 2063.12 2034.63 30.31 o 9 3 0 2.91 13.35 5.58 o 10 3 0 1412.88 1409.48 29.16 o 11 3 0 544.89 554.12 19.17 o 12 3 0 910.62 904.48 25.95 o 13 3 0 357.82 328.38 17.96 o 14 3 0 2.65 10.75 9.10 o 15 3 0 147.13 134.17 16.43 o 0 4 0 16136.73 16361.98 289.04 o 1 4 0 24126.39 24318.77 338.09 o 2 4 0 14477.44 15481.13 190.89 o 3 4 0 4713.36 4900.31 53.22 o 4 4 0 43817.59 47455.76 819.79 o 5 4 0 718.14 759.52 12.65 o 6 4 0 20911.66 22132.69 328.91 o 7 4 0 7209.79 7160.33 91.41 o 8 4 0 3176.30 3247.80 43.38 o 9 4 0 6110.22 6055.96 81.44 o 10 4 0 3573.89 3548.89 52.48 o 11 4 0 3886.16 3816.24 63.61 o 12 4 0 3011.03 3013.86 53.30 o 13 4 0 493.39 470.60 22.29 o 14 4 0 3217.03 3214.43 63.69 o 15 4 0 221.08 216.82 19.92 o 1 5 0 486.92 499.86 9.97 o 2 5 0 2551.28 2388.86 24.59 o 3 5 0 13881.32 15135.85 192.87 o 4 5 0 2041.48 2002.64 23.97 o 5 5 0 3229.18 3313.44 38.39 o 6 5 0 2838.84 2870.35 38.20 o 7 5 0 3416.62 3311.98 43.61 o 8 5 0 194.76 217.68 10.22 o 9 5 0 83.29 70.93 7.97 o 10 5 0 40.76 57.89 9.46 o 11 5 0 43.37 37.47 9.05 o 12 5 0 813.84 835.10 24.96 o 13 5 0 3.40 15.70 8.63 o 14 5 0 56.14 74.19 13.09 o 15 5 0 1009.92 1087.68 36.92 o 0 6 0 17913.91 17801.44 338.14 o 1 6 0 10925.77 10198.53 224.73 o 2 6 0 10778.92 10481.33 126.37 o 3 6 0 3003.98 2808.69 31.63 o 4 6 0 33351.44 34983.19 570.11 o 5 6 0 26.18 37.77 4.44 o 6 6 0 13872.38 13863.28 189.43 o 7 6 0 7902.70 7704.85 102.53 o 8 6 0 3692.48 3676.24 51.88 o 9 6 0 1782.57 1707.92 30.20 o 10 6 0 2724.88 2674.23 45.88 o 11 6 0 3833.66 3784.46 61.11 o 12 6 0 2212.87 2264.41 44.54 o 13 6 0 257.69 255.89 17.15 o 14 6 0 2390.07 2386.01 54.08 o 15 6 0 442.96 495.96 24.32 o 1 7 0 34.91 40.14 3.39 o 2 7 0 37.87 23.53 3.28 o 3 7 0 20.74 6.57 2.48 o 4 7 0 200.41 185.68 6.11 o 5 7 0 1032.08 924.18 15.09 o 6 7 0 3263.31 3100.65 38.80 o 7 7 0 377.73 359.40 10.61 o 8 7 0 204.67 182.24 9.35 o 9 7 0 940.17 938.74 22.41 o 10 7 0 89.67 91.73 8.85 o 11 7 0 1.90 -2.35 5.13 o 12 7 0 29.41 31.17 8.84 o 13 7 0 8.69 5.60 7.26 o 14 7 0 154.40 163.24 16.57 o 0 8 0 27.32 24.97 4.43 o 1 8 0 1812.05 1755.28 32.50 o 2 8 0 2364.65 2324.87 31.74 o 3 8 0 1012.15 927.43 13.59 o 4 8 0 286.59 258.09 8.05 o 5 8 0 6050.62 5891.15 72.77 o 6 8 0 206.48 222.19 8.20 o 7 8 0 544.64 516.16 13.47 o 8 8 0 458.87 437.65 13.05 o 9 8 0 8.54 6.53 5.69 o 10 8 0 1151.96 1085.24 23.70 o 11 8 0 189.62 180.84 12.59 o 12 8 0 103.43 99.89 11.08 o 13 8 0 605.55 598.97 22.37 o 14 8 0 1.24 3.00 6.70 o 1 9 0 20.41 25.42 4.85 o 2 9 0 74.48 103.08 5.12 o 3 9 0 60.73 56.40 4.61 o 4 9 0 111.98 143.37 6.32 o 5 9 0 47.81 51.56 5.35 o 6 9 0 405.88 387.78 10.39 o 7 9 0 57.29 72.51 6.87 o 8 9 0 498.70 475.18 13.97 o 9 9 0 0.13 6.76 4.93 o 10 9 0 1284.32 1292.02 29.64 o 11 9 0 2.23 0.08 4.12 o 12 9 0 5.28 -0.78 5.82 o 13 9 0 2.16 2.50 6.80 o 14 9 0 32.57 33.73 10.20 o 0 10 0 8100.26 7826.88 140.77 o 1 10 0 6022.41 5685.62 68.66 o 2 10 0 6451.64 6323.43 142.56 o 3 10 0 4197.23 4013.78 79.15 o 4 10 0 3437.63 3197.87 62.28 o 5 10 0 3789.75 3537.30 70.00 o 6 10 0 4853.30 4473.51 87.11 o 7 10 0 4281.20 3902.12 69.81 o 8 10 0 2230.91 2084.68 38.83 o 9 10 0 2217.89 2125.02 37.82 o 10 10 0 865.85 829.66 21.37 o 11 10 0 2057.84 2014.15 42.44 o 12 10 0 1071.56 1027.56 32.10 o 13 10 0 798.27 751.76 27.05 o 1 11 0 1.37 2.96 3.20 o 2 11 0 33.61 30.33 4.54 o 3 11 0 63.64 65.58 6.72 o 4 11 0 11.60 12.15 4.11 o 5 11 0 204.21 217.57 9.35 o 6 11 0 265.06 254.39 10.76 o 7 11 0 157.94 169.57 10.31 o 8 11 0 1.62 1.27 4.10 o 9 11 0 58.19 61.00 8.27 o 10 11 0 27.88 14.98 7.08 o 11 11 0 34.67 29.30 9.28 o 12 11 0 7.37 10.84 7.78 o 13 11 0 2.64 5.39 7.14 o 0 12 0 187.47 193.31 12.27 o 1 12 0 520.04 483.19 12.23 o 2 12 0 581.14 536.28 13.70 o 3 12 0 33.35 29.71 5.57 o 4 12 0 2617.81 2465.05 76.25 o 5 12 0 362.99 365.87 11.61 o 6 12 0 313.88 319.38 11.00 o 7 12 0 160.68 153.04 9.48 o 8 12 0 247.90 225.97 11.62 o 9 12 0 131.89 107.97 12.66 o 10 12 0 3.04 0.38 3.93 o 11 12 0 182.06 152.05 22.44 o 12 12 0 95.26 85.94 14.38 o 1 13 0 29.97 34.22 5.91 o 2 13 0 81.61 97.65 7.17 o 3 13 0 784.88 818.26 19.41 o 4 13 0 89.27 98.17 7.79 o 5 13 0 216.81 210.02 9.58 o 6 13 0 585.24 583.28 20.46 o 7 13 0 225.57 220.26 12.55 o 8 13 0 124.36 127.02 9.29 o 9 13 0 49.24 39.20 8.29 o 10 13 0 120.42 102.99 13.10 o 11 13 0 0.78 -6.24 6.57 o 0 14 0 301.76 377.66 18.29 o 1 14 0 989.69 1070.81 19.44 o 2 14 0 1089.82 1184.46 24.50 o 3 14 0 2012.60 2112.24 40.01 o 4 14 0 260.07 237.03 11.90 o 5 14 0 5521.20 5408.76 188.79 o 6 14 0 24.52 26.81 5.96 o 7 14 0 196.32 203.41 11.71 o 8 14 0 658.75 613.61 26.16 o 9 14 0 527.84 514.59 18.60 o 10 14 0 395.83 387.43 17.41 o 11 14 0 26.77 16.19 8.75 o 1 15 0 50.82 42.73 6.92 o 2 15 0 381.37 420.09 12.80 o 3 15 0 823.75 871.96 18.08 o 4 15 0 48.16 49.17 6.96 o 5 15 0 186.34 182.83 10.01 o 6 15 0 1062.33 1067.08 45.40 o 7 15 0 557.76 485.56 16.49 o 8 15 0 181.97 197.97 12.29 o 9 15 0 29.63 9.94 5.98 o 10 15 0 11.37 11.01 7.27 o 0 16 0 623.37 693.75 26.51 o 1 16 0 169.10 176.34 9.06 o 2 16 0 492.48 578.35 14.90 o 3 16 0 821.54 853.90 19.24 o 4 16 0 100.72 101.40 8.51 o 5 16 0 1882.55 1887.71 60.85 o 6 16 0 0.39 -1.84 4.74 o 7 16 0 380.78 379.18 15.04 o 8 16 0 387.93 400.10 15.95 o 9 16 0 6.96 7.36 6.19 o 1 17 0 579.40 637.03 18.30 o 2 17 0 836.72 950.33 25.00 o 3 17 0 608.35 707.97 22.80 o 4 17 0 88.79 80.88 10.23 o 5 17 0 73.71 63.83 8.84 o 6 17 0 174.08 160.53 13.14 o 7 17 0 137.63 138.98 11.54 o 8 17 0 19.52 27.85 8.21 o 0 18 0 461.66 574.78 27.34 o 1 18 0 885.98 1116.19 33.28 o 2 18 0 65.59 42.04 7.16 o 3 18 0 1.08 -4.49 4.49 o 4 18 0 144.15 185.01 10.89 o 5 18 0 4.63 -1.33 4.47 o 6 18 0 138.77 169.69 13.94 o 1 19 0 518.35 613.46 18.32 o 2 19 0 317.52 375.72 15.84 o 3 19 0 36.57 35.56 7.51 o 4 19 0 42.55 44.91 8.17 o -15 1 1 401.78 443.44 24.22 o -14 1 1 529.84 575.05 23.08 o -13 1 1 1348.21 1317.80 30.91 o -12 1 1 668.35 705.37 21.08 o -11 1 1 1852.95 1886.83 36.07 o -10 1 1 1202.48 1195.36 25.90 o -9 1 1 4291.78 4421.12 65.77 o -8 1 1 2104.03 2264.23 33.27 o -7 1 1 3702.81 3556.12 45.18 o -6 1 1 3973.14 4191.85 49.28 o -5 1 1 5006.03 5438.31 62.21 o -4 1 1 9097.42 9835.41 116.12 o -3 1 1 15552.34 17991.20 231.73 o -2 1 1 13505.34 14857.04 175.36 o -1 1 1 13774.85 14370.45 195.08 o 0 1 1 1604.37 1639.97 29.91 o 1 1 1 11126.15 12141.55 132.40 o 2 1 1 4109.70 4429.85 43.41 o 3 1 1 14463.97 16083.65 202.27 o 4 1 1 16226.23 18281.92 242.37 o 5 1 1 10480.46 11877.84 148.61 o 6 1 1 1702.48 1456.37 20.36 o 7 1 1 3345.31 3371.19 43.95 o 8 1 1 6386.23 6709.80 88.36 o 9 1 1 2996.36 3083.21 45.51 o 10 1 1 1558.14 1587.78 29.82 o 11 1 1 2069.81 2181.96 41.26 o 12 1 1 2755.35 2672.00 49.81 o 13 1 1 730.10 705.50 23.66 o 14 1 1 1473.75 1531.36 40.39 o 15 1 1 280.37 290.88 20.95 o -15 2 1 581.90 625.21 26.96 o -14 2 1 102.16 82.98 12.51 o -13 2 1 489.47 516.91 21.90 o -12 2 1 1785.42 1748.64 39.17 o -11 2 1 323.02 302.05 15.02 o -10 2 1 747.24 733.62 19.47 o -9 2 1 937.36 997.99 22.29 o -8 2 1 2885.31 2939.48 39.55 o -7 2 1 1371.65 1202.20 20.62 o -6 2 1 9.91 11.51 3.59 o -5 2 1 13674.51 14555.93 188.45 o -4 2 1 2562.80 2558.16 29.34 o -3 2 1 3634.19 3809.63 38.36 o -2 2 1 398.99 305.41 5.14 o -1 2 1 489.85 466.28 9.38 o 0 2 1 20484.91 20618.88 536.25 o 1 2 1 4764.74 5223.42 80.17 o 2 2 1 33.64 40.00 3.88 o 3 2 1 17818.75 19834.82 264.26 o 4 2 1 2403.14 2503.61 28.89 o 5 2 1 2185.02 2279.39 27.25 o 6 2 1 3241.97 3595.72 45.56 o 7 2 1 1373.20 1488.39 22.91 o 8 2 1 21.75 43.95 6.83 o 9 2 1 258.30 279.54 13.19 o 10 2 1 1041.56 1095.86 24.61 o 11 2 1 357.53 493.96 18.74 o 12 2 1 73.24 82.86 12.14 o 13 2 1 949.17 1024.27 31.77 o 14 2 1 15.66 35.53 11.13 o 15 2 1 2.19 14.33 10.78 o -15 3 1 1497.76 1655.60 44.57 o -14 3 1 1693.10 1686.53 41.82 o -13 3 1 1556.11 1585.89 37.65 o -12 3 1 1878.64 1963.75 37.68 o -11 3 1 6516.35 6602.86 97.39 o -10 3 1 1585.63 1573.06 29.32 o -9 3 1 6966.47 6999.63 97.98 o -8 3 1 1294.10 1349.55 22.74 o -7 3 1 35329.75 38586.84 659.80 o -6 3 1 6276.98 6654.16 78.88 o -5 3 1 7670.69 8049.28 94.30 o -4 3 1 18215.48 19756.20 268.04 o -3 3 1 17259.94 19011.64 249.09 o -2 3 1 7587.51 7799.61 122.31 o -1 3 1 55272.27 55326.36 1228.20 o 0 3 1 33096.61 33662.95 696.69 o 1 3 1 28506.88 29432.70 421.50 o 2 3 1 6542.62 6888.27 72.01 o 3 3 1 24675.53 26759.27 386.99 o 4 3 1 34298.38 37528.14 608.90 o 5 3 1 4095.61 4367.39 50.11 o 6 3 1 19287.08 20082.25 289.68 o 7 3 1 10256.95 10549.04 139.29 o 8 3 1 14121.82 14559.16 208.16 o 9 3 1 4121.42 4122.22 59.67 o 10 3 1 3641.39 3573.39 56.16 o 11 3 1 8509.21 8257.32 124.27 o 12 3 1 3715.79 3640.50 62.05 o 13 3 1 795.26 777.54 25.53 o 14 3 1 4443.95 4436.94 87.00 o 15 3 1 830.44 819.86 30.10 o -15 4 1 739.76 811.78 31.13 o -14 4 1 31.38 52.18 12.65 o -13 4 1 45.35 53.82 11.57 o -12 4 1 433.31 441.02 17.19 o -11 4 1 1.48 4.80 5.80 o -10 4 1 2209.97 2193.66 37.73 o -9 4 1 90.66 101.94 8.56 o -8 4 1 67.74 62.23 7.49 o -7 4 1 3589.88 3516.57 48.80 o -6 4 1 3716.19 3670.25 45.00 o -5 4 1 10591.13 10544.91 130.18 o -4 4 1 594.92 639.28 10.14 o -3 4 1 437.36 431.69 7.21 o -2 4 1 1211.13 1342.80 16.01 o -1 4 1 13048.82 13411.46 474.62 o 0 4 1 1762.67 1571.95 15.50 o 1 4 1 434.23 424.29 6.88 o 2 4 1 2006.05 1983.77 20.22 o 3 4 1 20748.22 21860.87 302.19 o 4 4 1 8616.40 8732.36 104.09 o 5 4 1 3720.37 3893.03 45.89 o 6 4 1 480.86 493.23 11.11 o 7 4 1 538.86 565.94 12.73 o 8 4 1 739.43 778.16 18.70 o 9 4 1 108.06 124.37 9.22 o 10 4 1 145.40 151.20 10.92 o 11 4 1 509.75 557.81 20.22 o 12 4 1 658.65 669.32 23.63 o 13 4 1 1582.40 1562.90 38.17 o 14 4 1 11.92 29.24 10.81 o 15 4 1 0.31 4.53 8.71 o -15 5 1 79.43 96.75 16.39 o -14 5 1 126.44 122.76 15.07 o -13 5 1 308.34 308.50 17.31 o -12 5 1 53.88 38.29 8.63 o -11 5 1 157.77 155.90 11.33 o -10 5 1 52.33 60.24 8.42 o -9 5 1 232.34 242.64 11.91 o -8 5 1 3859.81 3772.76 52.37 o -7 5 1 5386.41 5416.03 70.15 o -6 5 1 1173.61 1160.79 18.48 o -5 5 1 1215.50 1191.36 16.66 o -4 5 1 5111.96 5047.59 55.16 o -3 5 1 1747.94 1785.31 23.70 o -2 5 1 4.21 14.43 2.55 o -1 5 1 262.93 257.73 5.20 o 0 5 1 959.21 927.13 10.13 o 1 5 1 3032.67 2825.42 29.36 o 2 5 1 6872.45 6717.06 73.19 o 3 5 1 1669.03 1645.57 18.46 o 4 5 1 2231.80 2086.69 25.50 o 5 5 1 5636.53 5573.49 66.37 o 6 5 1 1733.27 1659.93 22.80 o 7 5 1 587.13 606.52 14.30 o 8 5 1 258.89 268.40 10.25 o 9 5 1 8.39 9.55 5.74 o 10 5 1 287.62 297.27 13.92 o 11 5 1 708.34 746.65 23.48 o 12 5 1 127.65 130.63 13.03 o 13 5 1 322.98 360.73 19.87 o 14 5 1 669.60 691.01 25.26 o 15 5 1 331.02 331.84 22.42 o -15 6 1 137.68 184.21 16.83 o -14 6 1 529.18 585.68 25.06 o -13 6 1 42.50 47.44 10.94 o -12 6 1 12.13 8.36 7.22 o -11 6 1 691.60 679.56 23.03 o -10 6 1 749.27 752.72 22.18 o -9 6 1 326.29 315.19 12.90 o -8 6 1 294.69 298.20 11.58 o -7 6 1 193.38 184.13 8.46 o -6 6 1 7432.13 7163.17 90.77 o -5 6 1 2383.04 2354.88 29.60 o -4 6 1 2942.51 2875.17 35.41 o -3 6 1 3029.03 2951.11 37.46 o -2 6 1 29.91 22.73 4.23 o -1 6 1 2002.82 1725.94 17.53 o 0 6 1 189.72 142.43 3.95 o 1 6 1 3117.87 3109.99 45.55 o 2 6 1 8828.76 8870.52 102.27 o 3 6 1 11726.33 12191.44 151.12 o 4 6 1 7357.80 7192.66 83.89 o 5 6 1 332.15 302.12 8.28 o 6 6 1 28.16 38.45 4.87 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