#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/07/2200754.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_2200754_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[2-(4-methylphenylamino)-1,2-diphenylethanoximato]copper(II)} ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m581 _journal_page_last m583 _journal_volume 57 _journal_year 2001 _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 101.569 _cell_angle_gamma 90.000 _cell_length_a 14.8811 _cell_length_b 12.9287 _cell_length_c 21.7718 _exptl_crystal_F_000 1848.00 _reflns_d_resolution_high 0.7449 _[local]_cod_data_source_file om6070Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' x:\horst\00hpd011\00hpd011 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 661.67 _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 0 869.03 226.99 54.36 o 2 0 0 47.12 87.15 23.29 o 3 0 0 0.68 -31.84 31.84 o 4 0 0 33051.48 37956.55 389.44 o 5 0 0 234.41 278.03 43.70 o 6 0 0 785.63 1243.28 61.30 o 7 0 0 677.92 783.26 64.97 o 8 0 0 65676.06 69389.70 795.28 o 9 0 0 339.33 488.26 57.28 o 10 0 0 25957.87 26613.76 442.70 o 11 0 0 145.96 63.71 76.63 o 12 0 0 171.02 29.88 76.22 o 13 0 0 1777.63 1545.06 161.71 o 14 0 0 1578.35 1455.16 169.29 o 15 0 0 28.68 -113.07 113.07 o 16 0 0 987.78 1263.41 197.45 o 17 0 0 2.87 11.43 265.28 o 18 0 0 6197.00 6253.05 421.62 o 19 0 0 3639.49 3741.20 277.61 o 1 1 0 39489.07 36725.22 436.39 o 2 1 0 10458.98 9981.80 135.51 o 3 1 0 8079.58 8006.83 163.01 o 4 1 0 2735.62 2849.10 67.78 o 5 1 0 2987.13 2751.59 73.66 o 6 1 0 3942.94 3759.43 85.86 o 7 1 0 6209.42 5858.71 136.53 o 8 1 0 6945.17 6781.12 96.07 o 9 1 0 11094.48 11049.01 183.50 o 10 1 0 2.32 41.53 39.56 o 11 1 0 4411.38 4412.78 100.56 o 12 1 0 2027.49 2173.72 191.22 o 13 1 0 2013.28 1967.69 132.89 o 14 1 0 73.86 -21.74 86.86 o 15 1 0 933.28 1242.16 128.69 o 16 1 0 727.46 658.04 130.08 o 17 1 0 201.88 261.02 122.59 o 18 1 0 2.06 -92.81 92.81 o 19 1 0 3276.18 3427.27 199.99 o 0 2 0 3518.93 3409.05 63.54 o 1 2 0 360.44 402.66 27.87 o 2 2 0 288.99 295.69 35.10 o 3 2 0 36626.03 40703.89 765.05 o 4 2 0 1214.46 1328.19 57.45 o 5 2 0 15156.47 16054.70 237.55 o 6 2 0 152.35 193.47 41.90 o 7 2 0 2097.24 2233.38 79.06 o 8 2 0 2105.29 2109.49 77.55 o 9 2 0 9087.64 9220.97 159.18 o 10 2 0 71.37 57.72 40.60 o 11 2 0 2331.14 2220.35 93.32 o 12 2 0 2462.63 2616.58 105.57 o 13 2 0 18.20 50.23 87.41 o 14 2 0 281.01 188.51 93.50 o 15 2 0 1048.06 829.05 114.16 o 16 2 0 411.08 403.56 150.56 o 17 2 0 688.46 626.30 114.72 o 18 2 0 72.43 -13.05 116.62 o 19 2 0 90.07 -142.86 142.86 o 1 3 0 10538.48 10396.08 145.82 o 2 3 0 361.22 381.35 37.31 o 3 3 0 24691.56 25909.67 340.78 o 4 3 0 3118.79 3249.31 86.35 o 5 3 0 2608.47 2635.29 82.22 o 6 3 0 2586.01 2525.35 91.09 o 7 3 0 2789.87 3137.76 105.70 o 8 3 0 405.71 374.92 47.57 o 9 3 0 25392.54 24565.76 423.27 o 10 3 0 1744.44 1787.11 77.38 o 11 3 0 2481.47 2414.87 100.03 o 12 3 0 11.37 -69.49 69.49 o 13 3 0 6331.91 5996.49 183.78 o 14 3 0 3669.41 3485.63 162.89 o 15 3 0 6.68 -69.76 83.96 o 16 3 0 735.21 447.53 116.46 o 17 3 0 3418.06 3460.25 184.89 o 18 3 0 47.78 129.25 116.98 o 19 3 0 1111.34 1436.91 170.28 o 0 4 0 132924.88 135038.75 922.48 o 1 4 0 616.35 680.69 39.41 o 2 4 0 16096.06 16646.38 154.68 o 3 4 0 1333.88 1297.38 59.07 o 4 4 0 88.06 174.06 44.13 o 5 4 0 220.06 294.87 48.32 o 6 4 0 3236.54 3462.86 122.31 o 7 4 0 22.03 -41.93 41.93 o 8 4 0 8829.41 8564.58 185.34 o 9 4 0 51.08 -41.73 41.73 o 10 4 0 15841.33 16206.87 374.67 o 11 4 0 62.90 26.28 45.88 o 12 4 0 176.82 79.20 68.10 o 13 4 0 4499.07 4430.90 151.29 o 14 4 0 5764.16 5935.63 201.49 o 15 4 0 6.70 -73.03 93.67 o 16 4 0 1742.32 1567.32 150.22 o 17 4 0 1042.11 1115.69 141.89 o 18 4 0 3226.33 3610.55 245.56 o 19 4 0 164.17 241.62 128.57 o 1 5 0 14048.12 13557.48 233.16 o 2 5 0 26395.10 27243.54 512.41 o 3 5 0 3041.98 3210.49 83.94 o 4 5 0 5212.01 5558.71 106.94 o 5 5 0 2837.94 2597.60 108.78 o 6 5 0 2626.54 2593.11 117.90 o 7 5 0 15012.88 14997.76 161.96 o 8 5 0 269.12 391.98 56.78 o 9 5 0 9095.41 8552.04 207.94 o 10 5 0 1050.95 1261.32 74.98 o 11 5 0 335.95 278.73 55.87 o 12 5 0 334.53 300.92 78.73 o 13 5 0 812.25 863.28 92.14 o 14 5 0 148.29 139.98 92.68 o 15 5 0 34.25 -87.30 87.30 o 16 5 0 48.40 70.56 117.09 o 17 5 0 871.59 822.94 146.43 o 18 5 0 513.77 631.65 141.55 o 0 6 0 369.65 5594.43 1352.34 o 1 6 0 6526.10 7154.34 93.72 o 2 6 0 164.29 218.99 41.61 o 3 6 0 61.51 21.71 39.45 o 4 6 0 422.38 613.30 49.97 o 5 6 0 8712.52 8977.17 234.88 o 6 6 0 691.29 812.99 68.16 o 7 6 0 5912.04 5587.21 127.31 o 8 6 0 846.37 1045.60 75.18 o 9 6 0 171.30 200.79 63.75 o 10 6 0 32.06 25.60 54.32 o 11 6 0 193.73 238.50 62.05 o 12 6 0 1152.62 1032.08 93.46 o 13 6 0 486.10 429.54 89.68 o 14 6 0 1.31 73.09 99.34 o 15 6 0 1330.78 1515.00 142.03 o 16 6 0 37.86 -49.54 110.52 o 17 6 0 1242.75 1239.95 160.29 o 18 6 0 99.93 47.64 137.35 o 1 7 0 15669.45 15755.41 424.10 o 2 7 0 1334.46 1440.20 87.08 o 3 7 0 2718.35 2563.53 81.58 o 4 7 0 675.26 856.70 58.52 o 5 7 0 5722.75 5820.69 108.54 o 6 7 0 1376.51 1486.97 69.22 o 7 7 0 9125.49 9340.08 133.86 o 8 7 0 5995.09 5896.93 120.29 o 9 7 0 14401.34 13764.27 285.01 o 10 7 0 1149.70 1219.44 79.79 o 11 7 0 2593.84 2563.92 93.66 o 12 7 0 1423.27 1531.74 141.41 o 13 7 0 444.01 471.58 78.67 o 14 7 0 1603.07 1489.93 260.30 o 15 7 0 550.40 327.01 100.81 o 16 7 0 2268.86 2513.51 166.31 o 17 7 0 850.99 1130.05 154.41 o 0 8 0 8907.13 8025.50 154.94 o 1 8 0 258.51 238.18 50.19 o 2 8 0 4965.93 5362.46 102.86 o 3 8 0 1.16 -11.14 39.72 o 4 8 0 250.35 143.00 47.04 o 5 8 0 176.31 117.33 45.71 o 6 8 0 168.20 133.40 51.80 o 7 8 0 698.42 664.77 62.49 o 8 8 0 5428.98 5041.01 120.98 o 9 8 0 6.77 -45.94 45.94 o 10 8 0 2800.36 2901.23 141.90 o 11 8 0 185.40 136.05 56.21 o 12 8 0 770.91 895.60 88.48 o 13 8 0 230.80 236.49 89.96 o 14 8 0 1023.34 1178.74 142.50 o 15 8 0 63.94 199.66 114.31 o 16 8 0 213.45 436.57 215.77 o 17 8 0 234.30 228.79 203.65 o 1 9 0 185.27 194.65 44.27 o 2 9 0 1252.36 1394.53 68.85 o 3 9 0 15.34 20.17 40.65 o 4 9 0 2.82 42.95 48.08 o 5 9 0 2972.64 2794.99 92.00 o 6 9 0 27.11 -47.26 47.26 o 7 9 0 859.35 863.80 67.37 o 8 9 0 5029.10 5142.88 125.67 o 9 9 0 201.40 219.28 60.91 o 10 9 0 93.06 105.26 64.18 o 11 9 0 1762.90 1806.30 107.99 o 12 9 0 227.68 177.42 87.99 o 13 9 0 2722.17 2985.26 145.51 o 14 9 0 0.55 126.17 120.56 o 15 9 0 1119.97 1600.06 285.45 o 16 9 0 2193.12 2316.44 438.63 o 0 10 0 1438.80 1545.80 157.25 o 1 10 0 2494.50 2435.91 84.62 o 2 10 0 6.60 37.55 47.38 o 3 10 0 5843.74 5629.20 129.20 o 4 10 0 16.20 78.46 57.83 o 5 10 0 11309.38 10701.17 213.43 o 6 10 0 214.81 261.88 76.11 o 7 10 0 4319.51 4204.19 124.31 o 8 10 0 11.65 -48.85 64.47 o 9 10 0 65.19 63.13 60.77 o 10 10 0 12.17 54.09 70.67 o 11 10 0 71.22 125.41 83.72 o 12 10 0 1.94 101.12 82.16 o 13 10 0 495.16 604.64 111.42 o 14 10 0 109.67 64.25 152.39 o 15 10 0 3325.22 3309.64 329.77 o 1 11 0 585.87 739.51 89.22 o 2 11 0 3259.40 3859.21 164.09 o 3 11 0 248.85 189.05 79.97 o 4 11 0 439.83 335.83 82.17 o 5 11 0 1655.83 1695.96 105.82 o 6 11 0 6082.99 6202.79 209.99 o 7 11 0 134.81 1.88 72.48 o 8 11 0 312.91 225.74 85.76 o 9 11 0 1633.65 1738.75 135.05 o 10 11 0 381.49 445.67 86.28 o 11 11 0 185.84 176.27 100.06 o 12 11 0 40.92 -92.10 92.10 o 13 11 0 645.64 470.38 130.99 o 14 11 0 650.14 1037.75 323.76 o 15 11 0 3.72 -231.43 288.06 o 0 12 0 13304.66 12695.93 371.16 o 1 12 0 0.19 -77.65 77.65 o 2 12 0 700.91 750.35 163.84 o 3 12 0 323.33 344.32 105.78 o 4 12 0 9495.56 10311.48 404.98 o 5 12 0 4.09 -87.42 87.42 o 6 12 0 1699.29 1762.78 137.88 o 7 12 0 220.98 280.60 89.47 o 8 12 0 4115.90 4057.33 194.21 o 9 12 0 71.41 89.58 91.42 o 10 12 0 8.98 -14.11 91.32 o 11 12 0 185.49 398.71 171.56 o 12 12 0 970.16 1442.76 291.75 o 13 12 0 0.92 -110.79 178.50 o 1 13 0 609.68 725.04 117.98 o 2 13 0 2905.67 2862.95 162.26 o 3 13 0 917.46 1124.62 131.48 o 4 13 0 248.59 194.28 103.49 o 5 13 0 161.68 204.70 104.94 o 6 13 0 2055.51 2149.92 163.68 o 7 13 0 250.34 113.49 98.50 o 8 13 0 1561.15 1458.43 144.71 o 9 13 0 93.59 -86.66 124.88 o 10 13 0 289.42 178.70 92.53 o 11 13 0 8.51 3.66 154.10 o 12 13 0 167.65 -43.09 195.73 o 0 14 0 23.28 -13.49 123.58 o 1 14 0 219.73 126.02 101.28 o 2 14 0 30.53 -63.33 125.98 o 3 14 0 875.91 726.07 122.71 o 4 14 0 126.32 155.27 91.35 o 5 14 0 6.08 40.68 106.77 o 6 14 0 100.89 -93.92 111.61 o 7 14 0 1859.88 1878.88 158.14 o 8 14 0 273.04 338.15 137.92 o 9 14 0 1460.80 1913.99 199.36 o 10 14 0 11.44 126.86 126.27 o 11 14 0 925.98 1519.59 257.77 o 1 15 0 309.07 359.69 119.71 o 2 15 0 144.19 104.90 118.48 o 3 15 0 89.68 187.46 110.77 o 4 15 0 582.25 384.52 137.17 o 5 15 0 553.83 404.40 128.53 o 6 15 0 718.26 441.97 127.98 o 7 15 0 382.49 392.66 162.05 o 8 15 0 661.93 746.21 205.16 o 9 15 0 259.54 405.34 131.71 o 0 16 0 540.04 298.39 284.98 o 1 16 0 24.86 -1.36 119.94 o 2 16 0 72.94 69.69 110.15 o 3 16 0 0.59 -27.25 100.20 o 4 16 0 178.31 7.61 123.35 o 5 16 0 40.75 79.38 138.41 o 6 16 0 2405.56 2434.43 181.99 o 7 16 0 84.98 30.59 121.64 o 1 17 0 78.02 151.01 131.74 o 2 17 0 2798.09 2597.35 229.39 o 3 17 0 164.44 96.63 111.57 o -19 1 1 393.99 389.57 124.56 o -18 1 1 9.06 0.71 97.52 o -17 1 1 1344.32 1432.84 139.92 o -16 1 1 1097.87 1380.13 217.31 o -15 1 1 2.58 -92.37 92.37 o -14 1 1 236.28 252.20 90.42 o -13 1 1 1185.58 1511.02 129.18 o -12 1 1 1313.88 1402.43 91.89 o -11 1 1 2.63 -23.19 42.54 o -10 1 1 858.09 1225.45 65.60 o -9 1 1 16192.87 16472.06 184.10 o -8 1 1 1370.60 1637.48 64.13 o -7 1 1 800.52 881.13 53.57 o -6 1 1 31.24 30.83 33.66 o -5 1 1 7022.00 6712.40 112.38 o -4 1 1 2006.18 2086.46 68.33 o -3 1 1 14701.45 14959.09 221.69 o -2 1 1 20768.60 19443.93 400.54 o -1 1 1 30014.84 28729.19 570.53 o 0 1 1 2835.34 2577.42 97.28 o 1 1 1 18653.93 17684.58 245.55 o 2 1 1 4890.35 4643.54 83.31 o 3 1 1 15553.84 15259.47 221.35 o 4 1 1 940.21 1201.72 49.39 o 5 1 1 8510.33 8495.10 142.52 o 6 1 1 1985.72 2081.61 71.24 o 7 1 1 7710.52 7700.57 104.80 o 8 1 1 670.78 679.69 52.69 o 9 1 1 24943.44 25591.64 202.92 o 10 1 1 1528.53 1712.76 84.89 o 11 1 1 140.14 140.07 49.61 o 12 1 1 528.93 505.72 65.04 o 13 1 1 1556.73 1832.40 184.08 o 14 1 1 2.86 31.38 92.87 o 15 1 1 760.29 742.26 120.70 o 16 1 1 331.93 325.64 111.59 o 17 1 1 3397.42 3503.47 194.23 o 18 1 1 718.04 727.50 140.90 o 19 1 1 597.78 581.93 128.46 o -19 2 1 47.29 18.14 120.42 o -18 2 1 2392.53 2662.75 251.78 o -17 2 1 475.23 633.39 129.23 o -16 2 1 1150.56 1065.24 117.61 o -15 2 1 456.10 538.02 95.76 o -14 2 1 1437.51 1466.54 122.84 o -13 2 1 330.42 430.51 94.50 o -12 2 1 14.28 -27.06 69.18 o -11 2 1 224.02 135.89 59.94 o -10 2 1 15283.03 15054.14 139.89 o -9 2 1 1868.61 1940.74 72.34 o -8 2 1 24286.66 23155.03 347.23 o -7 2 1 827.90 985.36 54.67 o -6 2 1 3050.81 3155.19 79.14 o -5 2 1 926.47 1017.66 48.97 o -4 2 1 1552.91 1416.87 73.86 o -3 2 1 25.33 0.90 34.37 o -2 2 1 138267.97 150105.80 1279.36 o -1 2 1 2.09 9.56 24.93 o 0 2 1 13245.15 13852.46 302.94 o 1 2 1 131.16 205.69 25.83 o 2 2 1 4470.34 4865.03 77.89 o 3 2 1 218.26 205.13 39.37 o 4 2 1 3336.83 3922.58 83.71 o 5 2 1 1393.26 1304.04 56.94 o 6 2 1 5325.21 5133.10 121.50 o 7 2 1 23.60 37.18 37.03 o 8 2 1 48502.30 49253.28 880.88 o 9 2 1 1574.87 1787.60 69.30 o 10 2 1 24389.12 24089.59 348.24 o 11 2 1 618.40 704.67 61.57 o 12 2 1 2322.54 2735.43 110.59 o 13 2 1 164.92 41.84 100.33 o 14 2 1 661.20 714.56 114.98 o 15 2 1 341.28 276.18 106.06 o 16 2 1 2182.19 1967.70 151.83 o 17 2 1 519.65 507.35 230.10 o 18 2 1 2529.78 2967.65 177.63 o 19 2 1 968.96 816.02 147.77 o -19 3 1 430.95 321.42 145.35 o -18 3 1 342.31 280.72 126.79 o -17 3 1 2172.79 2281.28 164.71 o -16 3 1 1604.15 1594.77 138.47 o -15 3 1 99.50 157.12 94.70 o -14 3 1 9.60 87.63 97.14 o -13 3 1 4536.95 4854.14 178.32 o -12 3 1 385.50 332.15 91.02 o -11 3 1 1695.48 1860.05 78.57 o -10 3 1 24.11 -41.40 41.40 o -9 3 1 9416.92 8966.09 135.94 o -8 3 1 2692.86 2943.74 120.09 o -7 3 1 24.08 44.22 38.99 o -6 3 1 4560.78 4603.21 140.51 o -5 3 1 6919.72 6828.91 179.66 o -4 3 1 1573.61 1642.65 88.47 o -3 3 1 14109.02 14777.94 195.74 o -2 3 1 4503.36 4636.85 116.80 o -1 3 1 2227.48 2144.55 56.47 o 0 3 1 2674.99 3207.08 199.83 o 1 3 1 3587.96 3453.99 63.95 o 2 3 1 108.33 88.12 34.27 o 3 3 1 7208.15 7562.42 133.62 o 4 3 1 1152.13 1400.41 83.29 o 5 3 1 2327.35 1905.08 80.61 o 6 3 1 3768.32 3802.07 89.90 o 7 3 1 1419.59 1524.57 70.10 o 8 3 1 4936.13 4888.07 144.51 o 9 3 1 11530.36 10857.43 243.75 o 10 3 1 1048.95 1154.14 81.45 o 11 3 1 3286.92 3204.50 100.85 o 12 3 1 11.80 -36.42 55.96 o 13 3 1 3170.65 3315.31 138.37 o 14 3 1 3.97 173.90 83.07 o 15 3 1 539.59 386.64 99.26 o 16 3 1 512.04 529.38 109.48 o 17 3 1 3823.99 3649.35 190.16 o 18 3 1 549.55 629.31 125.51 o 19 3 1 975.81 1001.34 203.62 o -19 4 1 290.61 96.49 147.69 o -18 4 1 186.53 261.43 123.53 o -17 4 1 743.26 842.91 124.50 o -16 4 1 57.45 -84.32 95.59 o -15 4 1 1106.61 1056.44 131.74 o -14 4 1 119.02 257.86 95.82 o -13 4 1 1142.74 1260.25 113.96 o -12 4 1 1029.87 1089.32 97.61 o -11 4 1 68.86 140.19 49.63 o -10 4 1 246.86 408.64 52.97 o -9 4 1 194.13 176.80 45.04 o -8 4 1 37.27 55.04 46.20 o -7 4 1 125.99 71.68 44.88 o -6 4 1 371.76 405.50 51.75 o -5 4 1 15317.53 15410.34 362.80 o -4 4 1 402.40 505.61 58.67 o -3 4 1 6323.91 6760.27 138.27 o -2 4 1 798.20 779.94 45.80 o -1 4 1 319.03 361.29 35.96 o 0 4 1 75.52 361.95 126.16 o 1 4 1 482.33 566.22 38.17 o 2 4 1 1404.78 1560.01 66.86 o 3 4 1 5311.37 5301.37 100.41 o 4 4 1 328.51 317.88 43.49 o 5 4 1 1081.94 1160.87 79.19 o 6 4 1 470.79 458.50 50.63 o 7 4 1 613.11 639.89 53.00 o 8 4 1 296.51 230.63 47.18 o 9 4 1 1236.21 1305.04 79.53 o 10 4 1 1112.80 1187.05 72.46 o 11 4 1 79.60 201.48 53.28 o 12 4 1 1532.28 1616.22 113.21 o 13 4 1 1209.53 1299.34 140.89 o 14 4 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