#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2209950.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_2209950_Fobs loop_ _publ_author_name 'Hou, Han-Na' _publ_section_title ; Dichloro{4-chloro-2-[2-(isopropylamino)ethyliminomethyl]phenolato}copper(II) ; _journal_coeditor_code LH2142 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1940 _journal_page_last m1941 _journal_volume 62 _journal_year 2006 _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 111.521 _cell_angle_gamma 90.000 _cell_length_a 11.8871 _cell_length_b 11.5571 _cell_length_c 12.5305 _exptl_crystal_F_000 764.00 _reflns_d_resolution_high 0.7456 _[local]_cod_data_source_file lh2142Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' HOU in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 222.05 _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 31059.54 28591.28 878.47 o 2 0 0 7619.18 8061.76 165.07 o 3 0 0 4675.48 5109.81 106.83 o 4 0 0 728.84 695.49 18.25 o 5 0 0 7397.19 7666.40 160.08 o 6 0 0 13015.69 13590.61 280.60 o 7 0 0 1993.76 1934.96 46.42 o 8 0 0 89.88 85.04 16.77 o 9 0 0 101.69 121.91 14.77 o 10 0 0 184.12 194.36 15.21 o 11 0 0 3.35 16.15 8.34 o 12 0 0 73.15 74.02 17.36 o 1 1 0 681.17 730.49 11.73 o 2 1 0 199.21 182.10 4.17 o 3 1 0 172.14 204.87 14.51 o 4 1 0 1220.81 1261.02 23.06 o 5 1 0 4040.88 4253.95 64.54 o 6 1 0 458.82 517.70 12.29 o 7 1 0 65.91 57.69 5.04 o 8 1 0 1.31 -0.53 3.22 o 9 1 0 317.35 314.94 11.86 o 10 1 0 169.00 181.42 8.75 o 11 1 0 199.38 216.32 11.02 o 12 1 0 25.24 21.83 10.50 o 13 1 0 19.73 27.12 14.40 o 0 2 0 276.50 165.79 4.95 o 1 2 0 1380.26 1719.14 25.93 o 2 2 0 16862.24 17056.10 245.33 o 3 2 0 8.38 10.66 1.64 o 4 2 0 5380.76 5209.77 77.53 o 5 2 0 771.93 725.69 14.06 o 6 2 0 951.27 885.23 17.11 o 7 2 0 1779.81 1770.34 30.57 o 8 2 0 3.04 4.33 3.12 o 9 2 0 1.62 0.37 3.38 o 10 2 0 155.76 134.15 8.68 o 11 2 0 2.13 16.15 7.33 o 12 2 0 3.34 6.81 9.83 o 13 2 0 19.88 17.31 12.99 o 14 2 0 39.63 12.48 16.22 o 1 3 0 964.64 950.00 15.66 o 2 3 0 2000.38 2011.78 34.40 o 3 3 0 5.22 4.94 2.57 o 4 3 0 78.50 78.15 3.97 o 5 3 0 1387.41 1361.56 23.39 o 6 3 0 1084.81 1155.96 21.16 o 7 3 0 235.99 258.42 8.99 o 8 3 0 82.50 82.68 5.62 o 9 3 0 353.10 360.34 14.17 o 10 3 0 934.89 876.64 25.04 o 11 3 0 1436.05 1467.54 65.02 o 12 3 0 391.19 355.90 66.10 o 13 3 0 197.55 244.62 22.23 o 14 3 0 26.08 29.57 13.98 o 0 4 0 1109.86 1041.67 24.64 o 1 4 0 356.09 302.13 8.39 o 2 4 0 644.49 630.16 11.55 o 3 4 0 213.68 235.56 6.89 o 4 4 0 276.86 270.55 6.84 o 5 4 0 280.79 245.70 7.42 o 6 4 0 1232.18 1243.52 27.44 o 7 4 0 213.21 220.49 9.06 o 8 4 0 0.87 3.03 4.28 o 9 4 0 300.84 310.15 13.90 o 10 4 0 8.50 4.83 5.60 o 11 4 0 13.38 20.10 8.25 o 12 4 0 0.10 -3.02 9.12 o 13 4 0 1.08 12.38 21.20 o 14 4 0 0.44 1.02 13.27 o 1 5 0 36.90 50.69 3.54 o 2 5 0 12.16 16.37 1.97 o 3 5 0 1544.32 1529.88 25.22 o 4 5 0 730.19 773.17 14.58 o 5 5 0 562.46 533.94 11.65 o 6 5 0 256.81 275.97 13.02 o 7 5 0 793.16 746.15 21.86 o 8 5 0 19.12 20.45 5.24 o 9 5 0 670.89 661.98 29.59 o 10 5 0 142.74 126.57 10.85 o 11 5 0 55.61 86.01 11.90 o 12 5 0 133.88 152.47 24.56 o 13 5 0 183.26 187.46 21.62 o 0 6 0 22837.30 22604.99 461.31 o 1 6 0 18465.71 18793.69 296.68 o 2 6 0 10988.45 11501.22 167.94 o 3 6 0 1032.79 896.21 16.53 o 4 6 0 1592.75 1502.35 29.15 o 5 6 0 1851.20 1837.84 42.82 o 6 6 0 2932.14 2863.76 58.86 o 7 6 0 920.73 888.07 29.42 o 8 6 0 596.11 567.58 19.07 o 9 6 0 3.50 9.19 5.83 o 10 6 0 211.37 209.29 16.14 o 11 6 0 15.16 24.48 9.13 o 12 6 0 22.51 26.10 13.93 o 13 6 0 7.16 -1.00 12.99 o 1 7 0 252.78 228.05 10.61 o 2 7 0 33.66 39.17 3.40 o 3 7 0 277.62 266.19 11.84 o 4 7 0 462.85 414.70 11.98 o 5 7 0 132.73 103.95 8.25 o 6 7 0 709.47 731.61 34.98 o 7 7 0 12.11 14.88 6.16 o 8 7 0 10.84 6.40 5.85 o 9 7 0 40.07 41.04 7.58 o 10 7 0 28.88 25.39 9.17 o 11 7 0 32.41 23.46 9.59 o 12 7 0 11.47 20.63 13.59 o 0 8 0 6514.46 6801.74 144.37 o 1 8 0 3294.40 3256.40 51.53 o 2 8 0 4165.36 4088.22 70.56 o 3 8 0 793.81 826.22 19.01 o 4 8 0 1453.97 1404.44 38.02 o 5 8 0 771.38 827.13 23.00 o 6 8 0 1353.38 1265.32 31.81 o 7 8 0 368.63 346.65 15.87 o 8 8 0 1.14 9.74 5.99 o 9 8 0 28.17 30.36 7.61 o 10 8 0 20.15 9.68 12.86 o 11 8 0 5.14 11.71 9.48 o 1 9 0 1031.26 1057.37 23.08 o 2 9 0 8.19 16.48 7.19 o 3 9 0 82.62 79.32 7.58 o 4 9 0 297.46 296.09 13.38 o 5 9 0 85.41 98.41 13.84 o 6 9 0 21.35 23.88 6.36 o 7 9 0 18.97 11.83 7.03 o 8 9 0 38.39 35.73 7.67 o 9 9 0 251.05 218.13 14.69 o 10 9 0 224.67 217.07 18.14 o 11 9 0 171.44 162.05 17.00 o 0 10 0 442.62 410.32 21.20 o 1 10 0 10.04 1.16 4.41 o 2 10 0 93.84 91.28 8.26 o 3 10 0 138.76 149.05 11.98 o 4 10 0 324.29 320.68 21.03 o 5 10 0 1.19 -3.03 5.28 o 6 10 0 62.97 77.33 9.19 o 7 10 0 20.89 21.85 7.05 o 8 10 0 20.13 19.17 7.54 o 9 10 0 112.37 120.62 14.16 o 10 10 0 16.82 20.56 10.74 o 11 10 0 0.17 15.73 16.37 o 1 11 0 165.26 181.23 13.80 o 2 11 0 60.98 51.96 8.71 o 3 11 0 44.25 38.28 7.10 o 4 11 0 38.78 47.95 8.94 o 5 11 0 23.91 14.89 6.67 o 6 11 0 98.33 96.12 18.49 o 7 11 0 134.41 124.50 12.55 o 8 11 0 38.87 44.35 9.87 o 9 11 0 142.54 163.75 17.11 o 10 11 0 119.99 105.53 26.19 o 0 12 0 2178.04 2182.93 102.37 o 1 12 0 1515.76 1530.85 44.69 o 2 12 0 246.56 252.72 17.05 o 3 12 0 202.46 203.49 23.92 o 4 12 0 211.91 191.33 17.52 o 5 12 0 503.03 495.11 19.73 o 6 12 0 378.99 403.13 19.12 o 7 12 0 68.16 67.84 9.96 o 8 12 0 69.72 60.33 10.91 o 1 13 0 192.03 182.21 21.87 o 2 13 0 335.00 343.60 20.76 o 3 13 0 35.57 26.23 8.86 o 4 13 0 79.51 90.09 15.12 o 5 13 0 89.96 113.18 13.49 o 6 13 0 42.44 34.58 8.95 o 7 13 0 69.12 76.14 11.93 o 0 14 0 918.22 1001.34 64.25 o 1 14 0 869.38 930.91 43.18 o 2 14 0 612.36 618.80 34.57 o 3 14 0 535.64 549.19 39.35 o 4 14 0 320.33 316.13 25.67 o 5 14 0 75.33 95.86 18.61 o 6 14 0 116.90 107.65 28.21 o -13 1 1 36.05 59.67 16.77 o -12 1 1 249.81 238.30 13.45 o -11 1 1 829.09 830.03 23.86 o -10 1 1 801.16 797.82 18.04 o -9 1 1 1759.05 1682.20 36.91 o -8 1 1 71.38 73.46 5.16 o -7 1 1 2027.70 1997.55 33.45 o -6 1 1 1678.88 1614.34 27.26 o -5 1 1 7080.49 7013.24 103.62 o -4 1 1 9827.23 10119.76 147.19 o -3 1 1 13602.21 14767.28 212.92 o -2 1 1 4344.17 4392.21 64.31 o -1 1 1 62.79 73.12 2.01 o 0 1 1 144.82 104.12 5.04 o 1 1 1 1131.03 1183.48 18.28 o 2 1 1 6701.11 6878.75 100.12 o 3 1 1 4385.41 4580.55 74.20 o 4 1 1 651.90 626.07 12.14 o 5 1 1 11944.03 11965.53 191.26 o 6 1 1 4631.91 4568.35 76.81 o 7 1 1 3367.51 3401.74 59.42 o 8 1 1 649.17 609.87 14.45 o 9 1 1 1273.21 1341.36 25.93 o 10 1 1 1235.20 1203.21 30.53 o 11 1 1 727.70 805.06 24.04 o 12 1 1 477.22 434.99 30.35 o 13 1 1 103.57 121.40 19.13 o -14 2 1 4.31 8.04 14.74 o -13 2 1 34.40 40.10 11.56 o -12 2 1 104.68 148.97 11.79 o -11 2 1 104.32 114.79 9.82 o -10 2 1 254.77 291.46 13.56 o -9 2 1 221.82 222.02 8.70 o -8 2 1 1568.83 1638.29 29.10 o -7 2 1 1642.35 1514.39 26.60 o -6 2 1 4006.66 3908.05 60.13 o -5 2 1 7505.66 7592.27 111.98 o -4 2 1 2649.50 2598.36 39.90 o -3 2 1 1239.00 1252.84 20.02 o -2 2 1 21671.08 21710.17 343.70 o -1 2 1 768.47 1053.78 16.36 o 0 2 1 9073.25 9937.90 143.38 o 1 2 1 8364.03 8792.00 127.30 o 2 2 1 62.09 78.87 7.53 o 3 2 1 19.66 15.96 1.87 o 4 2 1 142.23 153.85 5.70 o 5 2 1 350.81 345.61 8.70 o 6 2 1 1815.05 1756.18 29.96 o 7 2 1 1671.02 1675.07 29.58 o 8 2 1 195.70 217.66 8.57 o 9 2 1 21.47 26.44 4.54 o 10 2 1 119.54 123.39 13.77 o 11 2 1 41.08 37.49 11.60 o 12 2 1 90.84 87.72 14.71 o 13 2 1 114.75 140.86 18.13 o 14 2 1 4.58 5.92 19.97 o -14 3 1 5.79 22.79 11.37 o -13 3 1 1.85 -7.40 8.27 o -12 3 1 0.76 -7.40 8.40 o -11 3 1 27.32 34.67 7.18 o -10 3 1 119.60 103.93 9.22 o -9 3 1 307.22 279.70 12.73 o -8 3 1 80.20 68.45 5.06 o -7 3 1 163.83 155.35 6.44 o -6 3 1 86.97 113.46 5.01 o -5 3 1 1449.72 1347.79 22.76 o -4 3 1 102.46 120.98 4.03 o -3 3 1 117.01 101.90 5.53 o -2 3 1 0.76 2.99 2.49 o -1 3 1 1.23 3.06 3.29 o 0 3 1 4737.77 4536.55 67.08 o 1 3 1 974.30 945.07 15.74 o 2 3 1 15.94 25.53 2.47 o 3 3 1 996.71 960.14 16.72 o 4 3 1 595.89 680.41 13.10 o 5 3 1 1.21 0.34 2.06 o 6 3 1 189.27 201.70 7.23 o 7 3 1 313.40 336.38 10.71 o 8 3 1 766.10 784.90 18.79 o 9 3 1 101.00 97.35 7.54 o 10 3 1 6.11 0.01 6.38 o 11 3 1 9.72 10.00 9.62 o 12 3 1 12.78 27.26 11.19 o 13 3 1 5.70 13.80 13.88 o 14 3 1 34.05 47.08 25.00 o -14 4 1 1.66 1.24 12.35 o -13 4 1 75.46 86.49 15.37 o -12 4 1 73.64 85.79 11.94 o -11 4 1 119.13 109.99 10.48 o -10 4 1 33.96 59.20 9.97 o -9 4 1 179.40 157.78 10.63 o -8 4 1 1828.67 1696.58 55.44 o -7 4 1 6108.49 6233.27 116.21 o -6 4 1 11646.43 11490.25 168.59 o -5 4 1 1379.86 1365.66 27.38 o -4 4 1 4650.12 4827.54 80.09 o -3 4 1 10.60 14.17 1.97 o -2 4 1 3893.27 4110.56 61.16 o -1 4 1 8789.75 8981.23 130.69 o 0 4 1 19388.97 19735.47 284.09 o 1 4 1 266.80 261.28 6.88 o 2 4 1 397.84 397.66 8.49 o 3 4 1 1149.75 1088.63 18.86 o 4 4 1 204.85 198.78 6.92 o 5 4 1 3804.04 4022.67 62.09 o 6 4 1 3026.94 3009.68 51.66 o 7 4 1 2469.78 2481.76 45.46 o 8 4 1 4.77 5.32 3.81 o 9 4 1 157.02 143.68 10.25 o 10 4 1 8.66 -1.13 6.81 o 11 4 1 102.62 131.37 28.85 o 12 4 1 113.57 146.02 26.23 o 13 4 1 27.69 34.75 13.37 o -14 5 1 0.72 13.22 19.33 o -13 5 1 12.18 2.39 11.21 o -12 5 1 128.23 140.08 14.65 o -11 5 1 438.05 425.77 31.41 o -10 5 1 982.06 1037.95 28.94 o -9 5 1 850.74 837.93 24.35 o -8 5 1 77.84 81.10 7.74 o -7 5 1 68.26 58.13 6.62 o -6 5 1 1797.25 1727.66 37.90 o -5 5 1 1951.57 1839.17 34.07 o -4 5 1 4078.53 3937.03 66.71 o -3 5 1 2046.01 1887.22 38.39 o -2 5 1 12.74 25.11 2.09 o -1 5 1 175.52 162.96 5.00 o 0 5 1 63.82 60.41 3.53 o 1 5 1 228.05 225.41 9.92 o 2 5 1 219.66 192.18 5.72 o 3 5 1 57.80 72.17 3.81 o 4 5 1 936.15 809.61 15.62 o 5 5 1 1552.18 1531.61 26.71 o 6 5 1 949.53 924.40 20.84 o 7 5 1 543.03 561.11 29.56 o 8 5 1 402.76 430.07 15.92 o 9 5 1 895.25 928.51 30.94 o 10 5 1 308.18 333.78 20.23 o 11 5 1 568.07 651.96 33.70 o 12 5 1 141.87 147.97 27.27 o 13 5 1 43.79 73.33 17.73 o -13 6 1 0.01 -9.20 11.60 o -12 6 1 0.54 3.66 8.24 o -11 6 1 28.55 24.56 7.59 o -10 6 1 35.90 34.23 7.44 o -9 6 1 289.72 267.94 22.09 o -8 6 1 173.94 185.04 11.47 o -7 6 1 1.77 2.10 4.16 o -6 6 1 28.90 32.60 5.51 o -5 6 1 137.93 127.21 8.26 o -4 6 1 1387.04 1330.66 30.08 o -3 6 1 632.24 611.31 12.02 o -2 6 1 2844.16 2854.02 44.42 o -1 6 1 143.20 151.73 5.40 o 0 6 1 850.58 845.58 15.75 o 1 6 1 7.55 9.80 2.85 o 2 6 1 806.22 799.55 15.30 o 3 6 1 187.94 190.97 7.47 o 4 6 1 64.96 58.10 5.79 o 5 6 1 152.80 167.59 7.92 o 6 6 1 164.23 165.43 15.89 o 7 6 1 53.76 46.21 6.85 o 8 6 1 36.47 37.85 7.83 o 9 6 1 1.86 2.24 7.46 o 10 6 1 1.49 -0.64 7.45 o 11 6 1 54.54 49.32 13.63 o 12 6 1 28.95 46.62 14.36 o -13 7 1 31.15 4.29 19.77 o -12 7 1 57.04 37.10 10.81 o -11 7 1 412.41 455.40 20.23 o -10 7 1 420.45 462.69 22.61 o -9 7 1 422.04 419.41 19.83 o -8 7 1 284.58 291.94 14.63 o -7 7 1 445.50 430.56 16.01 o -6 7 1 477.97 493.69 23.25 o -5 7 1 4868.96 4778.99 92.25 o -4 7 1 7507.89 7258.11 155.37 o -3 7 1 1532.32 1550.13 29.91 o -2 7 1 996.64 933.56 17.43 o -1 7 1 66.23 66.77 5.49 o 0 7 1 34.74 46.17 3.83 o 1 7 1 81.47 66.15 4.22 o 2 7 1 4.68 7.57 2.96 o 3 7 1 1830.04 1858.03 35.26 o 4 7 1 1368.17 1292.98 29.59 o 5 7 1 4284.88 4220.17 73.68 o 6 7 1 2079.49 2018.72 44.95 o 7 7 1 2541.00 2406.07 52.69 o 8 7 1 761.78 720.35 22.82 o 9 7 1 498.58 523.66 52.02 o 10 7 1 381.29 392.96 22.19 o 11 7 1 567.41 627.01 71.08 o 12 7 1 216.81 292.95 28.05 o -13 8 1 18.94 22.68 20.12 o -12 8 1 196.96 202.23 18.96 o -11 8 1 41.43 45.40 13.33 o -10 8 1 20.86 27.28 8.31 o -9 8 1 5.21 11.41 6.67 o -8 8 1 45.73 55.55 10.40 o -7 8 1 556.59 564.74 19.32 o -6 8 1 742.94 726.32 21.66 o -5 8 1 332.45 292.95 15.79 o -4 8 1 213.00 219.62 11.09 o -3 8 1 419.73 438.88 17.58 o -2 8 1 8.18 6.76 3.35 o -1 8 1 1915.35 1936.55 32.60 o 0 8 1 1301.68 1236.09 22.59 o 1 8 1 2204.70 2132.85 41.84 o 2 8 1 426.95 459.34 20.08 o 3 8 1 106.57 93.15 7.73 o 4 8 1 53.81 42.76 6.23 o 5 8 1 86.19 79.02 7.82 o 6 8 1 564.86 562.13 24.22 o 7 8 1 94.40 83.82 9.05 o 8 8 1 5.51 0.67 5.73 o 9 8 1 103.49 107.95 13.27 o 10 8 1 39.51 39.35 10.28 o 11 8 1 9.80 -3.75 11.55 o -12 9 1 13.47 -1.43 15.98 o -11 9 1 84.19 98.00 16.75 o -10 9 1 37.71 47.71 8.86 o -9 9 1 425.04 409.52 19.18 o -8 9 1 429.82 395.98 18.85 o -7 9 1 699.14 701.64 22.73 o -6 9 1 289.97 300.77 14.79 o -5 9 1 9.68 11.40 5.27 o -4 9 1 4.73 -1.29 4.09 o -3 9 1 1138.19 1075.88 27.19 o -2 9 1 1455.28 1427.96 29.27 o -1 9 1 191.84 210.32 12.45 o 0 9 1 20.67 23.92 3.74 o 1 9 1 1014.33 980.18 21.91 o 2 9 1 4.65 4.95 3.61 o 3 9 1 1.00 -2.70 3.65 o 4 9 1 107.30 94.54 8.58 o 5 9 1 112.07 114.23 9.74 o 6 9 1 67.95 59.26 7.95 o 7 9 1 639.11 609.86 21.40 o 8 9 1 224.86 243.42 17.76 o 9 9 1 472.86 460.38 31.11 o 10 9 1 116.28 95.89 13.70 o -11 10 1 4.21 -0.10 15.98 o -10 10 1 85.98 113.97 17.24 o -9 10 1 138.01 115.08 18.46 o -8 10 1 819.53 822.73 42.27 o -7 10 1 877.26 903.09 27.40 o -6 10 1 1666.23 1659.76 40.66 o -5 10 1 1635.86 1578.69 38.48 o -4 10 1 697.64 618.63 20.00 o -3 10 1 546.65 563.93 25.47 o -2 10 1 833.51 799.73 23.71 o -1 10 1 1086.49 1122.83 38.43 o 0 10 1 1669.98 1659.02 55.15 o 1 10 1 711.13 756.40 24.77 o 2 10 1 136.71 156.29 8.88 o 3 10 1 53.41 56.94 7.38 o 4 10 1 171.59 158.54 11.12 o 5 10 1 232.08 239.84 13.78 o 6 10 1 1026.06 963.05 28.02 o 7 10 1 462.79 449.60 19.24 o 8 10 1 361.01 359.31 21.49 o 9 10 1 20.07 11.07 8.96 o 10 10 1 0.74 19.82 13.07 o -10 11 1 110.38 73.67 22.93 o -9 11 1 20.98 23.97 8.95 o -8 11 1 53.55 50.54 9.13 o -7 11 1 0.48 -1.11 5.66 o -6 11 1 110.12 106.11 10.52 o -5 11 1 101.03 122.79 15.83 o -4 11 1 256.36 293.79 14.91 o -3 11 1 39.88 31.16 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