#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/07/2200753.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_2200753_Fobs loop_ _publ_author_name 'Puschmann, Horst' 'Howard, Judith A. K.' 'Soto, Bernardino' 'Bonne, Raul' 'Au-Alvarez, Oscar' _publ_section_title ; Di-\m-chloro-bis{chloro[1,2-diphenyl-2-(4-chlorophenylamino)ethanoximato]copper(II)} ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m551 _journal_page_last m552 _journal_volume 57 _journal_year 2001 _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 104.666 _cell_angle_gamma 90.000 _cell_length_a 20.6420 _cell_length_b 11.5573 _cell_length_c 17.7307 _exptl_crystal_F_000 1912.00 _reflns_d_resolution_high 0.7446 _[local]_cod_data_source_file om6069Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CUOXIME-1 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 543.66 _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 78702.29 73854.19 2365.45 o 4 0 0 11926.00 11097.32 288.30 o 6 0 0 3487.32 3210.02 108.97 o 8 0 0 3661.27 3037.90 73.46 o 10 0 0 132283.27 123653.66 3403.83 o 12 0 0 35842.22 34341.94 655.32 o 14 0 0 23653.02 23285.64 663.48 o 16 0 0 253.98 207.65 18.45 o 18 0 0 1013.18 1016.69 77.58 o 20 0 0 927.28 917.44 64.22 o 22 0 0 1903.98 1908.21 62.20 o 24 0 0 10713.69 11027.43 521.90 o 26 0 0 774.01 764.15 59.94 o 1 1 0 5279.47 5459.01 128.03 o 3 1 0 5504.23 5857.30 89.66 o 5 1 0 12063.67 12434.59 171.30 o 7 1 0 5475.03 5707.91 113.36 o 9 1 0 360.21 538.59 29.73 o 11 1 0 47988.13 48880.77 878.26 o 13 1 0 705.32 761.24 33.09 o 15 1 0 5340.57 5220.20 116.36 o 17 1 0 54.22 73.35 10.51 o 19 1 0 3590.08 3133.50 94.03 o 21 1 0 1394.99 1386.31 43.90 o 23 1 0 955.33 939.08 36.67 o 25 1 0 571.77 624.67 36.69 o 0 2 0 99.54 199.64 16.24 o 2 2 0 50725.82 48791.57 1236.47 o 4 2 0 315.75 250.22 9.18 o 6 2 0 2555.19 3213.16 76.70 o 8 2 0 15057.19 14937.75 258.54 o 10 2 0 10549.52 10134.50 168.81 o 12 2 0 75883.85 70597.80 1328.53 o 14 2 0 11607.68 11160.17 272.95 o 16 2 0 26207.98 24343.11 669.02 o 18 2 0 2377.71 2476.30 64.54 o 20 2 0 7060.83 7001.62 177.56 o 22 2 0 17536.28 17527.28 360.45 o 24 2 0 2707.78 2893.39 65.09 o 26 2 0 6329.48 6582.01 84.06 o 1 3 0 73641.45 72354.67 1520.87 o 3 3 0 1961.02 2118.80 30.84 o 5 3 0 12641.78 13232.88 207.30 o 7 3 0 149.29 147.37 7.10 o 9 3 0 855.49 920.30 18.51 o 11 3 0 12391.20 12331.29 208.28 o 13 3 0 1771.40 1869.13 31.05 o 15 3 0 3316.69 3288.27 52.17 o 17 3 0 443.92 423.25 19.25 o 19 3 0 591.59 565.20 25.42 o 21 3 0 5430.05 5326.10 112.99 o 23 3 0 6239.36 6459.49 234.54 o 25 3 0 171.24 177.67 25.43 o 0 4 0 62001.43 61134.66 2032.02 o 2 4 0 293.62 380.56 99.35 o 4 4 0 23972.95 24240.49 414.60 o 6 4 0 3334.16 3065.88 44.34 o 8 4 0 45.77 31.30 8.90 o 10 4 0 13400.69 12898.62 206.87 o 12 4 0 10.00 11.35 8.14 o 14 4 0 9822.42 9531.57 216.25 o 16 4 0 799.33 835.79 23.92 o 18 4 0 2699.49 2588.81 42.72 o 20 4 0 23.85 16.72 14.58 o 22 4 0 115.77 115.97 17.93 o 24 4 0 1376.34 1413.83 39.48 o 1 5 0 336.00 262.60 20.51 o 3 5 0 17408.94 18978.07 438.27 o 5 5 0 6287.11 6289.73 90.44 o 7 5 0 42315.48 43873.01 696.92 o 9 5 0 17347.79 17689.33 327.31 o 11 5 0 31604.86 30723.88 688.52 o 13 5 0 6159.68 6293.91 121.65 o 15 5 0 935.05 899.32 29.62 o 17 5 0 305.17 262.14 23.18 o 19 5 0 10739.07 10259.25 209.61 o 21 5 0 6976.12 6879.87 159.57 o 23 5 0 118.84 124.27 20.03 o 25 5 0 200.19 305.44 37.64 o 0 6 0 23941.46 23344.99 158.35 o 2 6 0 0.90 13.07 7.26 o 4 6 0 2073.35 1739.52 48.35 o 6 6 0 1402.73 1418.66 32.65 o 8 6 0 3818.72 4306.87 67.91 o 10 6 0 2788.22 2624.21 31.58 o 12 6 0 2142.18 2176.01 39.08 o 14 6 0 1607.97 1525.78 38.55 o 16 6 0 3238.67 3166.73 78.68 o 18 6 0 13.53 24.81 13.17 o 20 6 0 1457.33 1511.94 33.51 o 22 6 0 942.75 980.60 38.49 o 24 6 0 94.16 109.39 24.52 o 1 7 0 26261.69 26999.16 625.45 o 3 7 0 1276.91 1207.80 42.70 o 5 7 0 648.49 561.20 19.18 o 7 7 0 88.67 93.95 10.30 o 9 7 0 2415.40 2308.17 46.71 o 11 7 0 7481.26 7459.40 125.89 o 13 7 0 4528.06 4372.53 77.33 o 15 7 0 618.46 661.63 24.11 o 17 7 0 1155.84 1151.86 30.79 o 19 7 0 2196.28 2216.44 62.97 o 21 7 0 2309.34 2249.06 83.70 o 23 7 0 1826.12 1924.67 81.74 o 0 8 0 2209.07 2650.58 80.75 o 2 8 0 5879.50 5847.19 150.14 o 4 8 0 19.96 41.08 9.08 o 6 8 0 490.08 368.09 14.24 o 8 8 0 2844.60 2743.32 94.11 o 10 8 0 183.80 192.35 16.58 o 12 8 0 11969.72 12291.17 207.07 o 14 8 0 3827.21 3795.08 131.77 o 16 8 0 7490.11 7175.04 260.37 o 18 8 0 161.58 177.26 18.47 o 20 8 0 2347.92 2419.22 57.12 o 22 8 0 4185.43 4251.44 176.49 o 1 9 0 827.00 844.83 30.17 o 3 9 0 635.53 575.79 24.80 o 5 9 0 440.38 455.22 22.54 o 7 9 0 5499.96 5663.00 74.31 o 9 9 0 2258.25 2354.23 42.38 o 11 9 0 6033.60 6137.09 189.91 o 13 9 0 0.51 -8.48 13.72 o 15 9 0 1535.30 1538.29 58.93 o 17 9 0 392.38 365.26 25.49 o 19 9 0 5126.21 5352.41 124.93 o 21 9 0 437.16 522.57 46.21 o 0 10 0 85934.02 84565.45 2858.75 o 2 10 0 21037.17 20845.56 117.36 o 4 10 0 4346.46 4385.48 91.22 o 6 10 0 719.28 870.04 35.91 o 8 10 0 2642.59 2778.91 81.93 o 10 10 0 10693.70 10629.31 205.88 o 12 10 0 11163.23 10888.09 323.19 o 14 10 0 7122.75 7054.33 167.89 o 16 10 0 28.88 16.51 21.95 o 18 10 0 106.97 127.27 26.36 o 20 10 0 273.30 309.77 36.47 o 1 11 0 239.61 279.17 31.69 o 3 11 0 1791.60 1739.11 37.05 o 5 11 0 2669.80 2723.06 93.45 o 7 11 0 7.01 -16.93 16.93 o 9 11 0 551.62 602.59 89.99 o 11 11 0 1756.22 1689.82 46.47 o 13 11 0 140.85 153.83 23.77 o 15 11 0 538.31 516.45 36.08 o 17 11 0 3.95 5.29 23.67 o 0 12 0 6135.46 5899.75 263.92 o 2 12 0 11153.72 10662.71 266.81 o 4 12 0 2371.90 2476.52 69.33 o 6 12 0 71.36 86.59 21.23 o 8 12 0 3307.79 3167.32 74.09 o 10 12 0 5533.04 5218.85 78.78 o 12 12 0 16249.23 16238.43 691.84 o 14 12 0 4114.91 4279.50 103.13 o 16 12 0 3212.97 3487.14 135.15 o 1 13 0 180.52 195.33 21.23 o 3 13 0 140.88 145.39 22.94 o 5 13 0 407.56 386.00 30.65 o 7 13 0 161.21 139.18 25.05 o 9 13 0 3.24 3.58 20.12 o 11 13 0 192.45 146.37 28.52 o 13 13 0 298.45 289.42 34.80 o 0 14 0 11263.46 10909.57 608.59 o 2 14 0 1347.03 1314.42 57.17 o 4 14 0 3593.06 3603.50 117.20 o 6 14 0 119.85 105.19 26.28 o 8 14 0 367.60 283.92 34.46 o 10 14 0 3393.78 3642.94 103.71 o 1 15 0 10.81 6.95 24.33 o 3 15 0 1082.85 1154.47 51.39 o 5 15 0 55.14 44.52 29.46 o -25 1 1 3373.85 3546.79 64.31 o -23 1 1 10439.77 10321.83 117.46 o -21 1 1 3342.11 3317.66 93.73 o -19 1 1 2015.61 2052.86 80.11 o -17 1 1 3709.85 3601.81 99.55 o -15 1 1 10841.81 10694.40 234.77 o -13 1 1 20630.64 18909.29 345.13 o -11 1 1 54512.55 54448.43 1107.33 o -9 1 1 25001.45 24660.46 574.51 o -7 1 1 4110.66 3835.07 54.33 o -5 1 1 14183.27 13879.74 219.90 o -3 1 1 128154.77 120208.27 1459.40 o -1 1 1 119093.13 106079.09 1154.72 o 1 1 1 48280.21 45540.95 1256.77 o 3 1 1 67544.62 65303.76 1399.12 o 5 1 1 749.43 1014.47 22.22 o 7 1 1 17789.90 17163.09 359.47 o 9 1 1 17706.10 16626.04 378.71 o 11 1 1 40455.96 38862.22 941.38 o 13 1 1 24415.56 23942.81 569.84 o 15 1 1 5692.55 5434.06 126.90 o 17 1 1 608.03 640.42 27.88 o 19 1 1 1462.23 1495.73 61.42 o 21 1 1 4027.32 4150.18 58.61 o 23 1 1 6459.82 6616.88 77.89 o 25 1 1 2854.10 3118.05 70.05 o -26 2 1 4.03 -14.80 21.26 o -24 2 1 370.05 393.80 43.80 o -22 2 1 40.79 47.39 16.49 o -20 2 1 232.94 255.58 18.62 o -18 2 1 474.26 496.57 33.72 o -16 2 1 1005.19 1023.41 26.05 o -14 2 1 23.08 37.09 8.26 o -12 2 1 866.76 914.01 26.80 o -10 2 1 631.27 838.84 25.29 o -8 2 1 1281.25 1420.80 27.47 o -6 2 1 656.00 676.05 12.18 o -4 2 1 12478.85 12856.01 177.81 o -2 2 1 8634.74 8904.60 187.32 o 0 2 1 8175.52 8670.81 113.21 o 2 2 1 55574.59 56126.73 1223.08 o 4 2 1 431.90 466.97 10.99 o 6 2 1 3066.38 2944.74 57.41 o 8 2 1 1714.20 1448.27 28.60 o 10 2 1 8706.21 8258.92 183.11 o 12 2 1 4302.29 4231.96 93.41 o 14 2 1 2039.90 2101.05 61.78 o 16 2 1 594.24 521.35 17.39 o 18 2 1 4097.59 3943.13 74.31 o 20 2 1 9858.03 9443.02 121.13 o 22 2 1 2565.73 2628.61 50.55 o 24 2 1 366.28 356.57 26.89 o 26 2 1 29.28 22.36 23.97 o -25 3 1 2211.32 2448.20 53.96 o -23 3 1 4963.02 4807.16 110.04 o -21 3 1 3858.30 3781.42 49.41 o -19 3 1 6532.90 6192.73 113.63 o -17 3 1 11706.72 11542.59 239.76 o -15 3 1 5983.85 5962.99 106.24 o -13 3 1 6353.65 6468.17 91.32 o -11 3 1 8393.79 7537.90 124.15 o -9 3 1 92.37 37.18 6.02 o -7 3 1 8136.14 8378.84 163.16 o -5 3 1 6530.89 6328.33 105.04 o -3 3 1 709.50 795.05 17.19 o -1 3 1 41341.27 41298.24 865.03 o 1 3 1 2478.95 2378.06 39.76 o 3 3 1 11564.45 11740.20 296.67 o 5 3 1 565.02 695.13 13.07 o 7 3 1 481.86 569.41 14.82 o 9 3 1 15961.94 16224.46 334.27 o 11 3 1 14401.86 13822.64 263.12 o 13 3 1 14553.07 13785.72 266.04 o 15 3 1 1784.65 1767.18 30.73 o 17 3 1 1492.00 1452.60 41.64 o 19 3 1 259.69 286.06 29.84 o 21 3 1 837.20 811.46 38.59 o 23 3 1 3083.38 3225.46 86.08 o 25 3 1 181.11 235.75 26.77 o -26 4 1 695.07 795.99 41.26 o -24 4 1 306.57 312.54 22.96 o -22 4 1 2064.78 1983.30 76.12 o -20 4 1 28.11 25.05 13.67 o -18 4 1 1706.05 1567.07 39.92 o -16 4 1 3962.88 4114.58 73.55 o -14 4 1 12171.03 11498.87 254.57 o -12 4 1 4131.16 4068.27 97.69 o -10 4 1 783.28 962.57 20.22 o -8 4 1 57.49 106.47 12.19 o -6 4 1 9511.85 9481.96 170.14 o -4 4 1 29819.94 29681.01 475.25 o -2 4 1 31170.11 31622.82 448.98 o 0 4 1 7606.19 7110.28 148.00 o 2 4 1 1814.48 1819.79 34.96 o 4 4 1 498.19 577.91 36.44 o 6 4 1 14648.71 14548.78 222.84 o 8 4 1 10028.50 9364.70 185.49 o 10 4 1 9081.80 9297.02 161.02 o 12 4 1 800.72 648.11 18.23 o 14 4 1 2780.42 2685.44 90.24 o 16 4 1 28.82 27.16 10.18 o 18 4 1 12419.58 12117.23 224.78 o 20 4 1 10525.07 10118.09 199.70 o 22 4 1 3235.48 3267.07 49.57 o 24 4 1 3128.03 3514.86 62.46 o -25 5 1 52.09 48.38 21.03 o -23 5 1 953.67 913.15 36.71 o -21 5 1 2.22 -5.99 14.55 o -19 5 1 169.64 128.35 15.54 o -17 5 1 122.08 146.84 15.07 o -15 5 1 30.30 13.76 10.26 o -13 5 1 4943.25 4733.36 96.04 o -11 5 1 1108.18 1178.30 29.90 o -9 5 1 4866.62 5064.53 101.57 o -7 5 1 6035.69 5952.50 105.63 o -5 5 1 356.45 482.05 62.89 o -3 5 1 9695.49 9543.37 129.59 o -1 5 1 6062.70 5974.08 161.22 o 1 5 1 2683.93 2990.26 78.24 o 3 5 1 735.10 700.31 32.46 o 5 5 1 47.08 101.49 11.71 o 7 5 1 4352.84 4991.40 71.62 o 9 5 1 0.62 4.66 7.14 o 11 5 1 13.72 14.18 7.42 o 13 5 1 648.83 620.03 26.42 o 15 5 1 126.89 64.07 12.04 o 17 5 1 571.47 501.98 20.95 o 19 5 1 435.24 443.86 24.86 o 21 5 1 655.76 664.15 49.43 o 23 5 1 8.21 -2.29 18.42 o -24 6 1 1008.61 983.16 40.39 o -22 6 1 528.04 464.82 28.36 o -20 6 1 1079.03 1124.06 28.69 o -18 6 1 196.59 168.25 15.03 o -16 6 1 2291.73 2497.14 45.90 o -14 6 1 2957.95 2965.50 84.60 o -12 6 1 3891.83 3703.83 46.02 o -10 6 1 1548.76 1681.18 35.73 o -8 6 1 318.25 288.03 13.71 o -6 6 1 9093.38 8946.74 136.35 o -4 6 1 14446.88 14230.14 227.62 o -2 6 1 35121.71 35265.08 778.01 o 0 6 1 9033.13 8874.03 163.27 o 2 6 1 6148.28 6484.92 169.63 o 4 6 1 3665.32 3415.50 77.28 o 6 6 1 23421.42 23674.78 277.56 o 8 6 1 27437.71 26846.57 283.02 o 10 6 1 18887.09 18056.54 362.64 o 12 6 1 11010.91 10415.16 257.45 o 14 6 1 138.01 177.99 13.76 o 16 6 1 2318.98 2462.66 35.06 o 18 6 1 8930.71 8585.94 156.90 o 20 6 1 2257.43 2302.57 44.35 o 22 6 1 3938.46 4214.08 101.89 o 24 6 1 189.36 167.43 25.89 o -23 7 1 6.25 22.39 20.55 o -21 7 1 386.27 325.90 23.38 o -19 7 1 1784.84 1803.19 56.36 o -17 7 1 3223.36 2897.05 63.09 o -15 7 1 955.33 989.72 27.55 o -13 7 1 178.79 176.68 15.03 o -11 7 1 339.16 390.37 20.48 o -9 7 1 7890.87 7716.18 147.85 o -7 7 1 7359.76 7465.42 125.33 o -5 7 1 3329.25 3444.45 72.22 o -3 7 1 7250.99 6949.68 163.14 o -1 7 1 2346.54 2070.53 37.94 o 1 7 1 11911.15 12053.00 214.70 o 3 7 1 1571.52 1488.08 36.81 o 5 7 1 328.44 358.74 14.60 o 7 7 1 6.80 1.26 7.15 o 9 7 1 10.21 15.56 9.89 o 11 7 1 3993.85 3965.84 53.94 o 13 7 1 83.05 106.14 12.31 o 15 7 1 48.08 38.03 11.69 o 17 7 1 2005.57 1979.78 43.43 o 19 7 1 208.39 233.63 19.86 o 21 7 1 833.50 820.82 35.02 o 23 7 1 252.00 237.06 32.38 o -22 8 1 1388.56 1490.99 40.07 o -20 8 1 21.79 38.80 18.71 o -18 8 1 657.30 730.29 29.70 o -16 8 1 2320.22 2227.79 111.48 o -14 8 1 7879.35 7994.51 184.44 o -12 8 1 1693.60 1662.58 52.08 o -10 8 1 6494.61 6309.05 154.56 o -8 8 1 524.45 524.33 22.79 o -6 8 1 789.78 657.10 18.93 o -4 8 1 5878.14 5759.41 82.86 o -2 8 1 2000.95 1986.56 38.69 o 0 8 1 4469.40 4365.91 65.59 o 2 8 1 25.91 70.80 9.42 o 4 8 1 2240.73 2335.85 82.71 o 6 8 1 767.19 735.33 32.88 o 8 8 1 4962.23 5121.38 178.51 o 10 8 1 2846.46 2866.09 42.37 o 12 8 1 50.16 83.53 15.41 o 14 8 1 1389.79 1370.54 57.52 o 16 8 1 564.30 597.82 27.69 o 18 8 1 7768.56 8041.97 107.81 o 20 8 1 7207.62 7603.37 159.85 o 22 8 1 2814.56 3226.89 68.93 o -21 9 1 4632.75 4840.43 119.78 o -19 9 1 3056.40 2987.10 111.19 o -17 9 1 957.24 957.78 35.73 o -15 9 1 6064.08 6156.92 220.79 o -13 9 1 5025.02 5405.19 157.22 o -11 9 1 8301.53 8418.88 340.17 o -9 9 1 2510.48 2559.43 38.77 o -7 9 1 878.81 881.17 29.50 o -5 9 1 3181.73 3226.89 69.17 o -3 9 1 7506.44 7635.75 108.84 o -1 9 1 6598.19 6739.37 156.49 o 1 9 1 1166.84 1013.84 31.79 o 3 9 1 1663.39 1681.50 32.87 o 5 9 1 45.04 70.26 13.78 o 7 9 1 22.50 27.25 14.83 o 9 9 1 4361.86 4221.72 144.76 o 11 9 1 6274.11 6339.72 199.90 o 13 9 1 11186.81 10646.44 273.57 o 15 9 1 4338.40 4275.58 61.96 o 17 9 1 759.99 859.64 43.29 o 19 9 1 250.66 228.84 25.42 o 21 9 1 1725.41 2048.17 51.21 o -20 10 1 1249.83 1278.35 54.62 o -18 10 1 1343.33 1350.78 56.37 o -16 10 1 1.03 12.69 22.83 o -14 10 1 128.25 120.57 22.63 o -12 10 1 582.12 618.11 32.72 o -10 10 1 5138.96 5254.28 232.28 o -8 10 1 572.54 616.20 53.12 o -6 10 1 4432.83 4246.82 77.60 o -4 10 1 1307.95 1275.52 31.45 o -2 10 1 9488.67 9208.01 240.17 o 0 10 1 1129.60 1017.05 50.35 o 2 10 1 7088.82 7021.23 177.50 o 4 10 1 1302.45 1267.60 33.93 o 6 10 1 211.77 255.83 23.84 o 8 10 1 3879.93 3885.59 129.73 o 10 10 1 3579.04 3510.52 134.34 o 12 10 1 1589.09 1532.97 47.41 o 14 10 1 144.80 102.98 25.59 o 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