#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2217267.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_2217267_Fobs loop_ _publ_author_name 'Pu, Xiaohua' 'Zhang, Xinli' 'Li, Zongxiao' _publ_section_title ; Bis[\m-2-(benzyliminomethyl)-4-chlorophenolato]bis[chloridocopper(II)] ; _journal_coeditor_code RZ2176 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m216 _journal_volume 64 _journal_year 2008 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 130.724 _cell_angle_gamma 90.000 _cell_length_a 22.5717 _cell_length_b 9.3964 _cell_length_c 16.6494 _exptl_crystal_F_000 1384.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file rz2176Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 070525b in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 416.58 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 86266.08 71178.30 1670.73 o 4 0 0 27918.68 28103.41 608.49 o 6 0 0 35342.01 35863.64 652.21 o 8 0 0 21.01 -13.48 13.15 o 10 0 0 24148.44 26297.54 593.34 o 12 0 0 28540.16 31909.41 716.80 o 14 0 0 7527.17 7491.38 264.17 o 16 0 0 10018.28 10768.55 346.26 o 18 0 0 5399.62 5455.19 243.08 o 20 0 0 817.04 1096.16 136.40 o 1 1 0 1782.11 1722.57 27.66 o 3 1 0 462.54 609.21 21.76 o 5 1 0 18734.36 19375.31 177.63 o 7 1 0 10133.04 10782.46 116.24 o 9 1 0 1459.91 1412.50 42.20 o 11 1 0 7997.33 8443.08 125.32 o 13 1 0 3387.22 3400.28 94.11 o 15 1 0 393.22 373.64 57.82 o 17 1 0 40.43 29.73 43.67 o 19 1 0 218.22 184.60 60.23 o 0 2 0 37289.92 37212.71 712.64 o 2 2 0 173.12 238.71 9.09 o 4 2 0 53828.70 53220.37 524.08 o 6 2 0 594.77 551.49 20.96 o 8 2 0 90.37 114.93 16.32 o 10 2 0 1256.57 1312.66 42.02 o 12 2 0 3274.26 3218.16 89.11 o 14 2 0 7810.78 8083.92 160.39 o 16 2 0 3920.17 4190.91 145.22 o 18 2 0 1241.45 1186.55 133.93 o 20 2 0 509.58 536.41 82.17 o 1 3 0 3010.39 2916.76 53.66 o 3 3 0 652.16 693.08 17.87 o 5 3 0 2160.99 2259.32 39.42 o 7 3 0 7060.53 7521.44 98.92 o 9 3 0 3106.56 3041.16 60.09 o 11 3 0 439.32 358.30 29.52 o 13 3 0 169.18 53.00 33.16 o 15 3 0 697.46 678.23 61.39 o 17 3 0 5.06 -28.50 34.62 o 19 3 0 333.69 324.30 70.63 o 0 4 0 16368.55 15481.85 241.74 o 2 4 0 5334.60 4882.52 66.32 o 4 4 0 4437.56 3956.88 70.82 o 6 4 0 116.68 170.18 19.59 o 8 4 0 269.38 179.90 25.89 o 10 4 0 1615.59 1442.02 58.27 o 12 4 0 4127.11 4023.91 104.67 o 14 4 0 1766.61 1726.89 75.12 o 16 4 0 762.42 728.42 63.55 o 18 4 0 337.21 430.07 58.38 o 1 5 0 223.74 272.66 21.48 o 3 5 0 4.07 13.67 10.98 o 5 5 0 6108.92 6242.81 112.53 o 7 5 0 2038.91 1913.15 76.02 o 9 5 0 2141.98 2104.46 69.28 o 11 5 0 8829.08 8668.12 217.58 o 13 5 0 1826.93 1806.74 138.68 o 15 5 0 12.23 -3.19 32.18 o 17 5 0 7.31 -14.58 38.29 o 0 6 0 42043.34 42887.68 620.52 o 2 6 0 28871.06 29562.41 275.02 o 4 6 0 8214.76 8172.50 138.65 o 6 6 0 2651.66 2674.47 74.80 o 8 6 0 910.80 932.78 50.61 o 10 6 0 2246.74 2138.24 76.88 o 12 6 0 2773.21 2859.52 152.39 o 14 6 0 3244.39 3451.88 177.64 o 16 6 0 3378.27 3206.13 169.46 o 1 7 0 1906.29 2016.43 58.27 o 3 7 0 925.23 962.43 41.29 o 5 7 0 364.69 329.53 35.45 o 7 7 0 530.32 479.67 51.90 o 9 7 0 0.73 -29.03 26.64 o 11 7 0 927.43 908.75 61.66 o 13 7 0 127.92 100.71 41.14 o 15 7 0 12.62 -23.89 48.37 o 0 8 0 1827.42 1669.62 78.00 o 2 8 0 10138.70 10582.77 154.94 o 4 8 0 8106.57 8134.91 153.52 o 6 8 0 11.86 -8.75 26.15 o 8 8 0 35.87 8.74 34.89 o 10 8 0 1.25 -1.57 31.51 o 12 8 0 1612.88 1728.35 100.97 o 14 8 0 3616.40 3759.08 152.05 o 1 9 0 439.28 413.71 37.83 o 3 9 0 52.40 -0.90 29.34 o 5 9 0 286.47 250.62 41.09 o 7 9 0 779.65 602.15 57.00 o 9 9 0 426.29 387.64 65.25 o 11 9 0 227.55 213.17 64.18 o 0 10 0 2055.14 2059.99 135.12 o 2 10 0 590.57 574.18 89.53 o 4 10 0 14.66 -8.71 29.21 o 6 10 0 705.47 766.82 79.76 o 8 10 0 224.89 318.01 96.15 o 1 11 0 23.63 14.21 66.12 o 3 11 0 773.42 844.21 84.16 o -21 1 1 529.26 421.07 71.65 o -19 1 1 2194.91 2195.43 108.98 o -17 1 1 4556.30 4597.36 149.62 o -15 1 1 8699.71 9127.33 169.88 o -13 1 1 9951.62 9909.57 195.00 o -11 1 1 16961.86 17318.36 182.39 o -9 1 1 16932.61 17331.32 173.96 o -7 1 1 8074.26 8495.84 93.16 o -5 1 1 8200.88 8609.65 96.44 o -3 1 1 909.22 929.83 15.36 o -1 1 1 25605.24 25693.23 223.28 o 1 1 1 56174.48 56289.01 1423.11 o 3 1 1 173536.86 150326.41 4270.92 o 5 1 1 34669.16 34030.55 562.98 o 7 1 1 3429.77 2952.17 78.04 o 9 1 1 16431.40 17625.78 248.81 o 11 1 1 935.00 868.31 90.08 o 13 1 1 1609.36 1490.94 96.16 o 15 1 1 3439.23 3503.05 156.36 o 17 1 1 3231.97 3548.78 140.75 o 19 1 1 4745.70 4737.25 169.78 o -20 2 1 441.33 397.91 99.74 o -18 2 1 877.60 847.72 63.58 o -16 2 1 1157.24 1167.94 63.90 o -14 2 1 207.36 233.37 30.19 o -12 2 1 412.06 444.12 31.90 o -10 2 1 1751.22 1492.03 38.91 o -8 2 1 6079.27 6599.63 81.41 o -6 2 1 61.00 79.26 10.02 o -4 2 1 70822.13 71851.05 963.94 o -2 2 1 470.22 607.08 14.72 o 0 2 1 159.84 149.51 11.05 o 2 2 1 35319.19 38899.35 536.93 o 4 2 1 729.42 763.73 29.06 o 6 2 1 2514.55 2464.92 60.51 o 8 2 1 3640.44 3816.93 210.46 o 10 2 1 748.84 729.58 45.94 o 12 2 1 2293.88 2096.86 75.38 o 14 2 1 2468.05 2363.49 106.65 o 16 2 1 6.27 1.55 39.66 o 18 2 1 91.48 58.87 52.97 o -19 3 1 987.63 971.18 71.87 o -17 3 1 1087.72 1212.03 123.98 o -15 3 1 675.81 617.58 53.23 o -13 3 1 4967.15 4899.37 112.97 o -11 3 1 4822.82 4803.76 83.40 o -9 3 1 1045.51 1070.64 33.96 o -7 3 1 2263.48 2369.75 44.26 o -5 3 1 1878.29 2000.65 39.77 o -3 3 1 6277.15 6180.43 74.99 o -1 3 1 29617.31 29452.05 409.05 o 1 3 1 255.05 166.52 15.19 o 3 3 1 4260.21 4044.91 72.78 o 5 3 1 27009.54 28645.75 430.71 o 7 3 1 1474.50 1377.34 49.59 o 9 3 1 103.14 90.72 25.36 o 11 3 1 105.78 163.71 78.68 o 13 3 1 234.60 256.82 62.35 o 15 3 1 6862.25 7020.97 159.17 o 17 3 1 2175.33 2264.92 116.87 o -18 4 1 1340.05 1284.11 74.87 o -16 4 1 54.78 37.76 34.81 o -14 4 1 5329.54 5266.98 125.20 o -12 4 1 1551.05 1656.02 65.03 o -10 4 1 3866.29 3991.02 92.18 o -8 4 1 989.67 1124.80 32.58 o -6 4 1 3521.99 3533.04 55.85 o -4 4 1 1890.83 1795.85 35.70 o -2 4 1 16033.25 16634.71 169.17 o 0 4 1 191.80 194.74 19.91 o 2 4 1 1188.81 1377.03 27.23 o 4 4 1 15495.37 17235.50 227.51 o 6 4 1 5941.66 6089.59 111.57 o 8 4 1 3770.00 3847.12 90.84 o 10 4 1 1123.29 1058.45 55.55 o 12 4 1 418.44 409.08 93.37 o 14 4 1 2480.67 2477.53 142.46 o 16 4 1 15.31 8.83 35.38 o 18 4 1 1281.66 1408.22 103.50 o -19 5 1 971.08 921.48 93.33 o -17 5 1 1974.96 1875.58 86.52 o -15 5 1 4706.98 4732.44 126.06 o -13 5 1 1822.14 1845.50 73.75 o -11 5 1 482.19 504.32 51.63 o -9 5 1 13247.15 13362.82 203.37 o -7 5 1 2599.39 2391.57 65.88 o -5 5 1 6215.27 5930.14 82.62 o -3 5 1 316.30 188.94 18.99 o -1 5 1 166.93 372.50 23.39 o 1 5 1 22655.02 22245.98 280.29 o 3 5 1 26086.58 26106.28 268.88 o 5 5 1 3507.13 3288.78 78.58 o 7 5 1 2969.07 2834.03 121.01 o 9 5 1 2824.62 2698.88 84.92 o 11 5 1 88.41 96.17 33.56 o 13 5 1 39.13 11.37 33.25 o 15 5 1 646.72 542.45 59.83 o 17 5 1 1015.30 1070.13 78.60 o -18 6 1 533.51 552.26 77.75 o -16 6 1 246.77 242.54 56.70 o -14 6 1 146.69 147.20 39.71 o -12 6 1 276.42 230.22 44.18 o -10 6 1 28.71 32.56 28.80 o -8 6 1 1149.08 1139.75 51.15 o -6 6 1 4849.65 4863.83 134.30 o -4 6 1 5.98 2.37 14.69 o -2 6 1 124.43 140.53 19.04 o 0 6 1 1007.70 956.05 38.77 o 2 6 1 64.88 36.95 27.53 o 4 6 1 2109.19 2200.47 67.02 o 6 6 1 473.41 506.37 41.84 o 8 6 1 1.94 -9.61 24.28 o 10 6 1 824.84 709.11 52.50 o 12 6 1 261.97 149.34 65.77 o 14 6 1 134.96 128.41 44.81 o 16 6 1 160.91 151.05 49.46 o -15 7 1 1165.00 1307.39 91.50 o -13 7 1 6469.25 6696.70 187.01 o -11 7 1 8188.93 8515.94 170.13 o -9 7 1 3962.96 3958.44 102.18 o -7 7 1 72.73 46.67 26.40 o -5 7 1 2605.52 2497.76 61.80 o -3 7 1 2219.28 2111.44 57.03 o -1 7 1 16923.55 17327.03 211.56 o 1 7 1 15983.66 16401.52 203.98 o 3 7 1 11228.18 11470.13 184.40 o 5 7 1 12644.70 12964.90 206.23 o 7 7 1 9955.80 10317.67 197.53 o 9 7 1 11.35 -6.47 28.95 o 11 7 1 165.47 161.45 40.50 o 13 7 1 94.50 37.33 40.33 o -14 8 1 27.81 79.80 56.19 o -12 8 1 11.29 74.07 48.02 o -10 8 1 438.19 438.91 63.92 o -8 8 1 129.34 67.30 49.53 o -6 8 1 71.84 81.12 30.07 o -4 8 1 20.20 31.70 27.42 o -2 8 1 170.76 87.74 26.69 o 0 8 1 691.17 612.07 40.54 o 2 8 1 1082.17 1059.78 47.66 o 4 8 1 1537.65 1407.50 62.46 o 6 8 1 1022.84 963.40 61.28 o 8 8 1 328.11 293.48 45.52 o 10 8 1 81.59 111.88 40.49 o 12 8 1 400.14 302.09 55.24 o -11 9 1 556.04 523.20 77.64 o -9 9 1 199.63 173.47 51.53 o -7 9 1 2424.31 2226.96 170.97 o -5 9 1 716.92 706.98 55.98 o -3 9 1 3573.36 3650.45 125.58 o -1 9 1 2614.49 2555.60 70.83 o 1 9 1 1315.70 1278.94 52.65 o 3 9 1 2941.24 3107.46 94.57 o 5 9 1 1105.65 1197.00 62.59 o 7 9 1 239.13 243.36 45.28 o 9 9 1 0.86 -17.07 34.51 o 11 9 1 16.83 14.95 47.33 o -8 10 1 588.15 521.80 69.30 o -6 10 1 1.55 -23.48 55.42 o -4 10 1 207.38 221.00 52.95 o -2 10 1 0.98 19.59 30.32 o 0 10 1 42.74 17.80 38.57 o 2 10 1 221.24 188.42 40.72 o 4 10 1 7.21 15.80 34.62 o 6 10 1 59.19 40.48 46.56 o 8 10 1 7.85 -29.05 50.04 o -3 11 1 748.84 782.09 169.46 o -1 11 1 345.22 213.22 84.65 o 1 11 1 1412.33 1398.18 128.41 o -22 0 2 1576.17 1711.33 149.49 o -20 0 2 8.52 -30.03 57.18 o -18 0 2 1495.57 1617.26 130.65 o -16 0 2 696.59 644.46 60.35 o -14 0 2 11578.52 11713.39 189.21 o -12 0 2 35742.67 37081.09 440.93 o -10 0 2 2785.98 2254.90 56.73 o -8 0 2 21224.70 21228.86 253.22 o -6 0 2 94910.39 92742.17 1341.83 o -4 0 2 16010.06 16378.16 251.61 o -2 0 2 23090.47 24193.73 508.93 o 0 0 2 63799.00 57710.55 1090.53 o 2 0 2 25212.85 24397.42 495.91 o 4 0 2 97859.09 91924.95 1748.71 o 6 0 2 32985.38 33302.27 704.34 o 8 0 2 4383.83 3898.46 161.63 o 10 0 2 1917.90 1823.93 118.99 o 12 0 2 457.99 375.50 78.58 o 14 0 2 1413.67 1506.47 125.22 o 16 0 2 91.82 -6.07 63.73 o 18 0 2 1518.87 1497.69 146.94 o -21 1 2 369.47 267.04 60.37 o -19 1 2 80.97 11.15 43.59 o -17 1 2 1211.63 1204.10 57.17 o -15 1 2 368.27 355.84 30.02 o -13 1 2 9.38 -10.19 14.50 o -11 1 2 182.51 112.44 16.96 o -9 1 2 3393.92 3610.83 62.07 o -7 1 2 2061.21 2121.43 34.78 o -5 1 2 252.92 323.89 15.68 o -3 1 2 1506.73 1611.96 28.91 o -1 1 2 63.62 42.87 4.71 o 1 1 2 12711.66 12641.09 251.04 o 3 1 2 4718.09 5154.76 86.10 o 5 1 2 17012.82 17899.62 454.30 o 7 1 2 685.97 547.45 44.04 o 9 1 2 1244.55 1220.01 110.92 o 11 1 2 118.99 115.82 40.24 o 13 1 2 78.50 78.03 47.08 o 15 1 2 1498.65 1433.44 91.08 o 17 1 2 557.49 600.53 78.60 o -20 2 2 143.92 94.78 52.53 o -18 2 2 5122.71 5146.59 128.97 o -16 2 2 10819.78 11109.00 163.95 o -14 2 2 7646.26 7813.29 110.28 o -12 2 2 9237.61 9063.49 114.05 o -10 2 2 17896.94 17658.59 237.71 o -8 2 2 2313.08 2176.34 38.68 o -6 2 2 1528.85 1732.30 51.30 o -4 2 2 18814.46 19493.97 217.00 o -2 2 2 138.67 103.88 8.38 o 0 2 2 32777.25 32750.63 455.69 o 2 2 2 7914.38 7221.50 137.68 o 4 2 2 8004.61 7766.46 189.82 o 6 2 2 14154.82 14247.78 203.93 o 8 2 2 10865.70 10769.25 201.61 o 10 2 2 120.52 71.22 33.51 o 12 2 2 52.79 -13.83 35.56 o 14 2 2 190.17 162.34 50.26 o 16 2 2 512.07 590.61 78.91 o 18 2 2 1791.88 1828.97 151.73 o -21 3 2 182.99 142.85 49.93 o -19 3 2 257.25 209.87 47.90 o -17 3 2 1085.44 1027.88 61.10 o -15 3 2 353.09 270.90 38.66 o -13 3 2 341.05 375.24 34.28 o -11 3 2 533.83 542.54 27.14 o -9 3 2 6.72 5.90 16.21 o -7 3 2 5633.45 5661.92 69.82 o -5 3 2 6104.88 6059.93 135.46 o -3 3 2 469.03 448.86 14.38 o -1 3 2 1133.63 1217.55 37.11 o 1 3 2 6241.99 7208.11 106.39 o 3 3 2 10.70 5.49 11.99 o 5 3 2 3.77 7.54 17.32 o 7 3 2 2343.18 2358.68 69.01 o 9 3 2 159.61 137.70 30.57 o 11 3 2 7.72 -38.33 25.55 o 13 3 2 1261.70 1320.05 77.14 o 15 3 2 139.69 97.01 53.05 o 17 3 2 399.80 459.14 87.20 o -20 4 2 67.85 112.68 56.98 o -18 4 2 181.44 143.00 41.99 o -16 4 2 5138.70 4992.27 125.37 o -14 4 2 17886.31 17961.79 546.52 o -12 4 2 7469.69 7456.10 175.05 o -10 4 2 13980.08 14533.52 172.15 o -8 4 2 3200.61 3590.91 141.03 o -6 4 2 5018.86 5061.06 71.71 o -4 4 2 5935.86 6116.04 110.47 o -2 4 2 26008.87 26241.40 262.78 o 0 4 2 8249.98 7685.98 115.14 o 2 4 2 1491.41 1006.35 37.51 o 4 4 2 8706.62 7984.57 130.50 o 6 4 2 8283.43 7852.45 159.79 o 8 4 2 1692.87 1674.55 63.38 o 10 4 2 7.77 -25.72 26.87 o 12 4 2 509.93 503.47 52.46 o 14 4 2 34.89 -20.99 34.92 o 16 4 2 141.97 83.60 60.02 o -19 5 2 7.05 26.26 56.14 o -17 5 2 1229.66 1194.70 69.04 o -15 5 2 143.94 127.96 35.50 o -13 5 2 756.31 645.83 51.77 o -11 5 2 581.28 621.39 44.03 o -9 5 2 5770.52 5925.65 114.10 o -7 5 2 1573.32 1419.28 36.57 o -5 5 2 124.10 73.69 12.81 o -3 5 2 141.40 93.93 12.90 o -1 5 2 3345.99 3387.15 69.91 o 1 5 2 544.44 492.70 32.32 o 3 5 2 5046.86 5381.03 110.31 o 5 5 2 1125.72 1053.14 61.35 o 7 5 2 130.06 175.98 30.55 o 9 5 2 2552.98 2464.12 82.31 o 11 5 2 1334.81 1251.03 66.63 o 13 5 2 917.69 835.83 68.81 o 15 5 2 991.56 987.34 74.39 o -18 6 2 343.09 307.70 62.88 o -16 6 2 935.07 838.02 149.17 o -14 6 2 2812.35 2634.91 90.22 o -12 6 2 1306.93 1418.12 63.98 o -10 6 2 8767.49 8871.08 158.49 o -8 6 2 2676.23 2521.83 72.01 o -6 6 2 13825.82 13945.70 172.25 o -4 6 2 1853.80 1803.61 39.59 o -2 6 2 1170.60 1250.27 34.27 o 0 6 2 1093.05 873.36 48.60 o 2 6 2 13699.61 13681.87 201.24 o 4 6 2 18935.51 19615.56 338.74 o 6 6 2 9231.30 9420.00 166.88 o 8 6 2 6143.54 6157.72 134.54 o 10 6 2 2354.05 2372.49 86.26 o 12 6 2 18.34 -2.44 34.12 o 14 6 2 343.70 277.81 73.55 o -17 7 2 168.83 126.58 54.94 o -15 7 2 1.04 -14.72 42.56 o -13 7 2 222.53 140.23 49.41 o -11 7 2 1807.56 1732.74 128.89 o -9 7 2 292.43 217.69 54.18 o -7 7 2 259.91 252.10 35.22 o -5 7 2 3379.71 3512.86 87.80 o -3 7 2 517.37 456.53 26.95 o -1 7 2 215.17 123.58 25.49 o 1 7 2 8.30 -36.23 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