#------------------------------------------------------------------------------ #$Date: 2011-10-07 16:37:56 +0300 (Fri, 07 Oct 2011) $ #$Revision: 27934 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/15/2231580.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_2231580_Fobs loop_ _publ_author_name 'Dehghanpour, Saeed' 'Mahmoudi, Ali' 'Khalaj, Mehdi' 'Abbasi, Somayeh' 'Mojahed, Fresia' _publ_section_title ; Di-\m-chlorido-bis(chlorido{2-[(4-ethylphenyl)iminomethyl]pyridine-\k^2^N,N'}copper(II)) ; _journal_coeditor_code KJ2183 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1296 _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 100.883 _cell_angle_gamma 90.000 _cell_length_a 10.1254 _cell_length_b 8.8384 _cell_length_c 16.2117 _exptl_crystal_F_000 700.00 _reflns_d_resolution_high 0.7702 _[local]_cod_data_source_file kj2183Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' k10143 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 299.10 _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 7714.41 7537.50 151.30 o 3 0 0 1963.63 1800.04 41.00 o 4 0 0 219.63 162.41 10.27 o 5 0 0 434.74 355.03 13.11 o 6 0 0 839.60 741.19 22.50 o 7 0 0 601.54 528.44 21.16 o 8 0 0 6177.68 6555.76 129.38 o 9 0 0 232.20 219.35 17.53 o 10 0 0 758.12 740.12 46.43 o 11 0 0 1907.58 1936.14 97.77 o 12 0 0 1608.95 1794.40 104.19 o 1 1 0 1145.55 1143.50 19.21 o 2 1 0 36.19 36.45 2.49 o 3 1 0 761.76 765.95 12.88 o 4 1 0 696.89 665.69 12.62 o 5 1 0 17.91 16.39 4.36 o 6 1 0 345.92 379.03 11.64 o 7 1 0 247.66 192.56 9.62 o 8 1 0 962.01 963.10 29.95 o 9 1 0 2449.18 2550.65 51.36 o 10 1 0 280.41 218.36 20.18 o 11 1 0 2.31 -8.67 17.50 o 12 1 0 16.10 10.34 37.20 o 0 2 0 102.87 109.51 6.47 o 1 2 0 16125.80 15758.94 221.19 o 2 2 0 1836.68 1719.04 29.63 o 3 2 0 209.62 185.67 6.64 o 4 2 0 514.47 480.19 11.56 o 5 2 0 439.53 458.55 12.25 o 6 2 0 1300.87 1343.84 28.21 o 7 2 0 1968.94 2047.56 44.88 o 8 2 0 147.54 123.39 10.75 o 9 2 0 79.13 74.43 12.31 o 10 2 0 13.09 17.77 14.36 o 11 2 0 90.33 55.91 18.58 o 12 2 0 510.37 452.02 35.89 o 1 3 0 328.52 298.52 9.14 o 2 3 0 692.24 685.24 16.79 o 3 3 0 0.03 -1.17 5.00 o 4 3 0 2298.68 2375.60 38.26 o 5 3 0 1886.40 2008.38 33.59 o 6 3 0 412.57 421.40 17.16 o 7 3 0 2029.24 2026.91 40.65 o 8 3 0 924.31 886.60 27.24 o 9 3 0 1155.24 1149.61 37.48 o 10 3 0 729.45 699.28 37.93 o 11 3 0 155.04 160.98 24.73 o 12 3 0 19.09 11.12 22.45 o 0 4 0 4471.53 4256.61 101.43 o 1 4 0 4619.60 4370.48 64.18 o 2 4 0 7701.21 7633.60 113.53 o 3 4 0 6450.54 6798.24 104.14 o 4 4 0 2019.21 2018.56 45.24 o 5 4 0 802.34 805.81 18.46 o 6 4 0 861.39 880.36 22.83 o 7 4 0 156.94 153.28 10.63 o 8 4 0 10.21 16.48 11.43 o 9 4 0 170.62 172.06 21.58 o 10 4 0 250.34 290.11 28.79 o 11 4 0 763.60 681.54 43.68 o 12 4 0 493.52 415.13 35.56 o 1 5 0 865.12 878.19 21.63 o 2 5 0 1743.26 1834.96 41.15 o 3 5 0 72.95 66.14 8.56 o 4 5 0 1184.24 1284.96 30.35 o 5 5 0 948.19 932.47 26.27 o 6 5 0 97.45 75.90 8.40 o 7 5 0 0.76 6.38 6.55 o 8 5 0 988.71 952.63 44.65 o 9 5 0 651.47 576.87 35.43 o 10 5 0 398.39 351.97 31.84 o 11 5 0 21.66 39.11 24.81 o 0 6 0 17643.59 18334.70 441.23 o 1 6 0 15551.58 16318.08 231.03 o 2 6 0 3813.22 4007.47 73.67 o 3 6 0 640.56 627.77 24.03 o 4 6 0 1015.80 1047.02 30.41 o 5 6 0 280.13 274.47 16.20 o 6 6 0 438.67 500.02 33.63 o 7 6 0 1399.39 1483.38 59.29 o 8 6 0 699.83 682.03 39.76 o 9 6 0 426.33 322.26 30.99 o 10 6 0 307.95 279.26 33.79 o 11 6 0 439.46 360.77 41.99 o 1 7 0 236.03 202.70 15.13 o 2 7 0 325.69 288.08 15.44 o 3 7 0 116.11 98.66 13.63 o 4 7 0 12.07 -4.70 10.39 o 5 7 0 26.24 21.70 14.88 o 6 7 0 127.09 100.68 18.33 o 7 7 0 94.49 82.78 10.31 o 8 7 0 134.37 108.34 42.26 o 9 7 0 250.70 190.38 30.86 o 10 7 0 323.18 226.82 51.55 o 0 8 0 1585.48 1572.74 111.53 o 1 8 0 119.18 102.90 21.48 o 2 8 0 273.84 233.77 23.70 o 3 8 0 121.10 100.67 17.83 o 4 8 0 68.56 70.13 30.54 o 5 8 0 158.88 117.22 22.98 o 6 8 0 147.99 120.21 22.92 o 7 8 0 200.03 178.93 44.67 o 8 8 0 57.96 -2.33 22.24 o 9 8 0 179.42 144.12 35.52 o 1 9 0 253.78 231.99 32.59 o 2 9 0 170.59 112.42 30.14 o 3 9 0 254.73 175.14 32.33 o 4 9 0 219.83 151.46 25.21 o 5 9 0 80.13 -2.51 23.79 o 6 9 0 46.44 60.86 30.26 o 7 9 0 250.83 123.90 43.35 o 8 9 0 903.86 796.99 68.04 o 0 10 0 792.42 965.28 95.30 o 1 10 0 1075.05 1067.95 100.71 o 2 10 0 1876.14 2246.26 187.65 o 3 10 0 1992.19 2293.50 137.59 o 4 10 0 887.66 895.17 66.35 o 5 10 0 312.92 308.33 44.30 o 6 10 0 4.18 -26.70 26.70 o 1 11 0 251.49 213.67 63.39 o 2 11 0 288.15 321.73 46.84 o 3 11 0 1.81 -25.69 76.55 o -12 1 1 619.82 533.16 34.27 o -11 1 1 291.74 270.36 23.24 o -10 1 1 64.84 57.22 12.62 o -9 1 1 521.36 569.84 23.86 o -8 1 1 2943.84 3083.75 57.94 o -7 1 1 3026.89 3037.30 50.20 o -6 1 1 6771.21 7011.57 90.11 o -5 1 1 312.71 275.41 10.88 o -4 1 1 804.64 899.12 16.38 o -3 1 1 124.73 166.59 8.94 o -2 1 1 1919.45 1782.51 28.89 o -1 1 1 4250.14 4178.77 57.33 o 0 1 1 6573.67 6496.29 75.14 o 1 1 1 8096.84 8192.11 116.93 o 2 1 1 17446.46 17363.12 236.78 o 3 1 1 3074.42 3005.84 43.34 o 4 1 1 4361.85 4208.79 72.36 o 5 1 1 8240.24 8292.73 113.43 o 6 1 1 7759.96 7947.51 111.44 o 7 1 1 2721.39 2781.17 47.84 o 8 1 1 37.48 28.37 7.27 o 9 1 1 100.02 85.81 9.89 o 10 1 1 235.58 215.39 29.25 o 11 1 1 1073.31 1109.93 48.62 o 12 1 1 2019.96 2166.88 82.34 o -12 2 1 12.09 -8.06 17.90 o -11 2 1 160.76 158.33 22.51 o -10 2 1 508.74 433.85 30.01 o -9 2 1 4690.52 5115.43 96.45 o -8 2 1 7765.91 8388.14 140.11 o -7 2 1 5237.35 5509.76 84.85 o -6 2 1 6637.53 6785.14 96.85 o -5 2 1 1635.06 1581.59 24.90 o -4 2 1 1862.20 1830.91 27.92 o -3 2 1 2643.25 2574.29 40.57 o -2 2 1 840.59 762.58 14.96 o -1 2 1 9.18 14.12 3.22 o 0 2 1 106.64 89.22 3.88 o 1 2 1 10119.56 10278.80 149.38 o 2 2 1 2907.41 2942.05 46.68 o 3 2 1 2069.71 1932.16 31.73 o 4 2 1 5949.23 6031.35 92.17 o 5 2 1 6226.61 6369.91 96.26 o 6 2 1 3458.22 3663.91 62.26 o 7 2 1 6.34 17.60 9.75 o 8 2 1 46.45 61.40 10.42 o 9 2 1 27.66 28.75 10.18 o 10 2 1 82.66 62.85 15.65 o 11 2 1 12.90 15.14 17.74 o 12 2 1 87.30 72.11 21.66 o -12 3 1 1.61 -9.06 18.71 o -11 3 1 74.91 12.46 16.92 o -10 3 1 0.63 12.46 14.54 o -9 3 1 212.43 207.98 21.54 o -8 3 1 736.66 724.18 23.42 o -7 3 1 568.68 580.25 16.04 o -6 3 1 356.57 359.46 11.81 o -5 3 1 11.60 12.41 4.53 o -4 3 1 648.40 641.59 15.47 o -3 3 1 633.85 618.03 15.37 o -2 3 1 84.24 94.99 6.37 o -1 3 1 13.12 7.96 4.30 o 0 3 1 29.81 29.24 4.25 o 1 3 1 1572.01 1619.80 26.33 o 2 3 1 2025.84 2028.48 34.67 o 3 3 1 598.00 563.24 15.52 o 4 3 1 604.71 567.97 14.26 o 5 3 1 7.07 -0.96 6.70 o 6 3 1 35.13 21.10 10.05 o 7 3 1 515.61 499.10 19.20 o 8 3 1 17.96 6.67 10.10 o 9 3 1 227.52 224.18 18.16 o 10 3 1 54.73 46.70 18.98 o 11 3 1 0.35 -18.24 18.24 o 12 3 1 3.08 29.63 27.10 o -12 4 1 10.66 46.00 24.44 o -11 4 1 38.91 45.95 26.06 o -10 4 1 343.10 345.30 44.43 o -9 4 1 3398.31 3566.06 89.21 o -8 4 1 6763.54 7421.35 131.73 o -7 4 1 5866.65 6404.76 112.46 o -6 4 1 82.74 71.01 6.72 o -5 4 1 598.70 613.48 23.21 o -4 4 1 1201.79 1144.39 26.76 o -3 4 1 597.70 508.69 15.56 o -2 4 1 251.34 151.58 9.58 o -1 4 1 601.37 582.95 14.58 o 0 4 1 132.34 163.58 9.90 o 1 4 1 361.92 373.40 11.67 o 2 4 1 96.97 109.59 7.47 o 3 4 1 2130.19 2192.39 48.73 o 4 4 1 3076.41 2969.86 52.02 o 5 4 1 3653.71 3652.90 57.73 o 6 4 1 571.06 553.37 20.17 o 7 4 1 18.13 21.61 9.92 o 8 4 1 1127.78 1085.84 34.78 o 9 4 1 3.70 -5.99 14.78 o 10 4 1 191.76 242.37 48.45 o 11 4 1 202.67 178.02 28.78 o -11 5 1 333.39 266.82 31.51 o -10 5 1 1746.43 1771.46 77.01 o -9 5 1 1202.85 1051.83 55.19 o -8 5 1 860.64 893.49 41.02 o -7 5 1 2242.55 2439.44 49.04 o -6 5 1 491.09 494.19 24.87 o -5 5 1 540.77 538.24 18.01 o -4 5 1 39.27 39.92 9.72 o -3 5 1 20.02 24.43 7.61 o -2 5 1 3380.39 3326.83 57.98 o -1 5 1 2787.41 2664.70 45.74 o 0 5 1 7866.40 7776.10 119.76 o 1 5 1 11545.70 11750.13 175.58 o 2 5 1 2951.86 2683.31 46.58 o 3 5 1 3831.36 3746.89 69.86 o 4 5 1 2596.31 2483.90 49.32 o 5 5 1 3076.37 3118.76 52.61 o 6 5 1 3441.93 3433.78 69.30 o 7 5 1 452.26 452.90 20.75 o 8 5 1 1005.61 1017.15 49.25 o 9 5 1 1188.14 1270.83 60.10 o 10 5 1 420.99 464.09 38.94 o 11 5 1 1096.06 1240.12 66.54 o -11 6 1 362.05 298.69 44.26 o -10 6 1 265.29 194.68 32.15 o -9 6 1 212.64 202.05 27.06 o -8 6 1 0.57 2.18 10.42 o -7 6 1 485.10 490.57 33.69 o -6 6 1 393.49 373.02 21.03 o -5 6 1 864.18 842.97 25.64 o -4 6 1 194.24 142.90 15.13 o -3 6 1 11.66 4.54 7.61 o -2 6 1 807.61 874.19 24.18 o -1 6 1 252.22 253.38 12.64 o 0 6 1 91.23 66.61 8.85 o 1 6 1 719.21 706.81 22.20 o 2 6 1 477.17 467.59 26.85 o 3 6 1 197.23 179.87 11.52 o 4 6 1 7.96 -2.63 9.26 o 5 6 1 14.27 -1.19 9.76 o 6 6 1 97.17 75.43 15.54 o 7 6 1 627.02 582.04 35.81 o 8 6 1 154.67 128.47 22.25 o 9 6 1 41.46 1.57 20.73 o 10 6 1 186.52 133.97 30.52 o -10 7 1 23.51 -24.63 28.86 o -9 7 1 156.68 130.04 25.77 o -8 7 1 617.50 589.91 44.71 o -7 7 1 1392.06 1381.84 49.47 o -6 7 1 1018.51 945.18 71.69 o -5 7 1 1.98 8.43 14.57 o -4 7 1 297.24 232.44 16.34 o -3 7 1 1.47 5.25 9.74 o -2 7 1 21.74 6.81 9.18 o -1 7 1 1671.66 1756.76 43.36 o 0 7 1 867.09 864.92 27.70 o 1 7 1 1622.39 1646.24 41.03 o 2 7 1 3011.84 3133.05 68.10 o 3 7 1 292.55 244.00 17.97 o 4 7 1 734.97 672.48 31.76 o 5 7 1 2353.78 2332.36 79.51 o 6 7 1 1370.06 1464.17 95.93 o 7 7 1 842.14 767.65 55.58 o 8 7 1 6.65 22.39 24.84 o 9 7 1 282.53 209.13 36.42 o 10 7 1 25.06 80.20 29.22 o -9 8 1 488.73 362.29 40.22 o -8 8 1 1284.99 1417.47 73.38 o -7 8 1 1163.07 1321.64 114.11 o -6 8 1 2072.59 1991.53 82.05 o -5 8 1 2022.58 2115.24 102.77 o -4 8 1 1749.39 1753.22 78.33 o -3 8 1 177.76 114.33 20.96 o -2 8 1 602.13 576.66 71.93 o -1 8 1 83.16 84.98 20.84 o 0 8 1 63.55 54.46 20.29 o 1 8 1 47.17 28.15 18.40 o 2 8 1 15.29 37.06 21.71 o 3 8 1 598.98 656.95 42.28 o 4 8 1 1438.84 1470.07 60.27 o 5 8 1 603.88 585.15 38.26 o 6 8 1 1066.52 964.81 53.08 o 7 8 1 519.70 401.68 52.04 o 8 8 1 83.24 60.01 26.96 o 9 8 1 0.26 -24.86 24.86 o -8 9 1 136.87 71.95 30.23 o -7 9 1 0.41 -18.70 27.01 o -6 9 1 9.53 4.66 24.72 o -5 9 1 39.55 18.39 20.05 o -4 9 1 878.04 870.45 49.00 o -3 9 1 727.51 749.39 44.01 o -2 9 1 4.81 18.34 21.89 o -1 9 1 7.00 -18.96 18.96 o 0 9 1 1.25 -6.27 32.71 o 1 9 1 36.29 3.47 27.61 o 2 9 1 681.61 782.70 55.01 o 3 9 1 973.98 1185.01 73.03 o 4 9 1 858.99 891.85 59.90 o 5 9 1 172.31 140.44 51.77 o 6 9 1 53.05 -1.65 25.84 o 7 9 1 81.37 94.44 71.94 o -6 10 1 20.60 27.28 30.22 o -5 10 1 36.33 23.34 25.15 o -4 10 1 4.95 -6.65 49.73 o -3 10 1 275.39 324.95 44.52 o -2 10 1 162.32 158.27 78.27 o -1 10 1 197.20 201.67 33.32 o 0 10 1 29.01 4.47 44.27 o 1 10 1 8.79 23.56 25.19 o 2 10 1 4.18 1.69 31.23 o 3 10 1 115.16 97.29 33.78 o 4 10 1 41.91 17.70 24.46 o 5 10 1 572.67 589.39 55.62 o 6 10 1 71.11 25.96 33.07 o -3 11 1 31.91 39.25 35.10 o -2 11 1 159.56 124.56 34.26 o -1 11 1 910.73 1035.10 79.97 o 0 11 1 658.11 606.60 59.93 o 1 11 1 988.14 1050.90 163.79 o 2 11 1 1285.55 1369.54 222.08 o 3 11 1 1182.05 1197.81 100.46 o -13 0 2 137.90 170.68 60.87 o -12 0 2 76.14 62.62 25.73 o -11 0 2 190.02 153.96 44.08 o -10 0 2 0.30 -9.13 11.38 o -9 0 2 313.92 301.15 21.37 o -8 0 2 711.40 651.29 24.73 o -7 0 2 4027.33 4116.11 83.87 o -6 0 2 1595.40 1603.14 33.07 o -5 0 2 3.45 9.85 4.58 o -4 0 2 552.08 574.92 14.09 o -3 0 2 7750.08 7918.31 137.17 o -2 0 2 147.63 142.90 5.01 o -1 0 2 13571.66 1607.35 6208.07 o 0 0 2 690.58 543.00 134.39 o 1 0 2 18846.59 17809.49 413.03 o 2 0 2 3275.60 3326.87 90.09 o 3 0 2 2086.40 1921.62 55.54 o 4 0 2 8148.60 7833.16 193.00 o 5 0 2 7309.14 7058.02 152.00 o 6 0 2 5545.90 5464.78 107.10 o 7 0 2 2830.33 2845.41 62.74 o 8 0 2 257.03 263.84 17.79 o 9 0 2 874.42 904.50 56.19 o 10 0 2 49.11 66.78 22.99 o 11 0 2 216.52 225.91 58.10 o 12 0 2 503.79 412.73 46.86 o -12 1 2 18.33 16.27 16.99 o -11 1 2 15.03 -9.52 15.25 o -10 1 2 202.09 188.02 14.73 o -9 1 2 1259.22 1318.84 31.25 o -8 1 2 2000.98 2069.99 41.77 o -7 1 2 1254.99 1220.37 25.45 o -6 1 2 2078.70 2043.41 34.50 o -5 1 2 352.62 506.19 11.91 o -4 1 2 6389.27 6442.19 82.86 o -3 1 2 5540.72 5400.74 65.64 o -2 1 2 2857.82 2796.65 37.52 o -1 1 2 740.22 668.35 15.40 o 0 1 2 14149.96 13403.53 149.24 o 1 1 2 6463.66 6341.37 92.33 o 2 1 2 2837.79 2871.15 45.03 o 3 1 2 15.46 3.96 2.35 o 4 1 2 2963.40 2965.25 49.01 o 5 1 2 1935.02 1837.06 34.52 o 6 1 2 823.62 762.02 18.12 o 7 1 2 31.17 24.21 6.68 o 8 1 2 809.45 784.27 25.40 o 9 1 2 569.23 549.23 21.64 o 10 1 2 80.83 63.69 21.85 o 11 1 2 263.28 201.47 26.76 o 12 1 2 54.71 17.60 19.97 o -12 2 2 56.25 -0.56 19.07 o -11 2 2 138.52 121.67 22.38 o -10 2 2 99.90 62.86 15.31 o -9 2 2 30.26 12.17 9.15 o -8 2 2 2547.15 2666.46 47.80 o -7 2 2 332.96 323.10 12.13 o -6 2 2 37.44 24.61 6.13 o -5 2 2 8.09 7.47 4.12 o -4 2 2 517.86 486.44 10.81 o -3 2 2 88.50 87.07 4.68 o -2 2 2 20.10 38.86 9.26 o -1 2 2 786.57 764.71 19.25 o 0 2 2 11641.41 11387.30 139.38 o 1 2 2 7678.56 7870.54 105.25 o 2 2 2 319.47 379.47 9.79 o 3 2 2 831.11 809.86 17.72 o 4 2 2 1733.22 1812.36 31.80 o 5 2 2 1943.80 1886.51 34.86 o 6 2 2 2374.56 2486.50 50.23 o 7 2 2 955.50 984.93 26.12 o 8 2 2 411.63 351.87 16.99 o 9 2 2 2198.41 2236.62 62.67 o 10 2 2 191.78 117.77 19.30 o 11 2 2 87.37 99.66 20.62 o 12 2 2 386.62 379.10 42.86 o -12 3 2 7.34 15.90 20.23 o -11 3 2 201.76 196.57 25.81 o -10 3 2 663.13 695.25 69.84 o -9 3 2 826.84 881.43 29.71 o -8 3 2 757.64 764.71 26.36 o -7 3 2 2076.87 2172.01 43.00 o -6 3 2 5181.75 5462.73 76.08 o -5 3 2 8278.64 8610.30 110.32 o -4 3 2 10516.04 10538.85 145.06 o -3 3 2 26585.60 27166.07 348.37 o -2 3 2 31119.55 30025.64 408.27 o -1 3 2 6500.90 6041.81 95.28 o 0 3 2 176.25 250.26 7.98 o 1 3 2 2191.54 2389.57 37.82 o 2 3 2 1116.67 1006.33 20.85 o 3 3 2 11756.68 12532.15 183.48 o 4 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