#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/39/2013949.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_2013949_Fobs loop_ _publ_author_name '\N-salicylidene-\b-alaninato-\k^3^O,N,O')copper(II)] urea disolvate ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m275 _journal_page_last m277 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 105.638 _cell_angle_beta 108.079 _cell_angle_gamma 98.697 _cell_length_a 7.3218 _cell_length_b 9.0547 _cell_length_c 10.7935 _exptl_crystal_F_000 342.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file fa1055Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' JV_03_02 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 172.62 _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' 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 1299.20 1362.04 34.95 o 3 0 0 1265.22 1243.01 26.83 o 4 0 0 3221.37 3397.10 38.54 o 5 0 0 1300.03 1354.59 17.43 o 6 0 0 23.58 14.82 4.66 o 7 0 0 0.17 6.21 5.70 o 8 0 0 9.59 13.84 6.20 o -8 1 0 197.76 207.06 17.64 o -7 1 0 8.42 9.24 4.37 o -6 1 0 325.97 355.35 12.26 o -5 1 0 1733.66 1792.49 21.06 o -4 1 0 947.33 974.15 10.36 o -3 1 0 58.39 47.88 4.71 o -2 1 0 1000.55 1095.61 23.96 o 1 1 0 1849.23 2029.44 7.87 o 2 1 0 246.13 287.98 6.00 o 3 1 0 525.25 564.68 17.12 o 4 1 0 272.28 292.72 7.94 o 5 1 0 531.67 559.07 10.75 o 6 1 0 603.56 629.41 41.31 o 7 1 0 202.56 232.22 20.81 o -8 2 0 62.76 53.32 17.52 o -7 2 0 0.77 3.70 3.55 o -6 2 0 87.01 81.65 9.01 o -5 2 0 343.97 325.01 28.28 o -4 2 0 57.27 53.27 5.65 o -3 2 0 2108.76 2278.20 33.98 o -2 2 0 4325.41 4898.35 92.82 o 0 2 0 3.85 17.69 8.01 o 1 2 0 6463.88 6699.39 241.47 o 2 2 0 7722.56 8099.76 242.71 o 3 2 0 2797.78 2999.27 11.89 o 4 2 0 1602.79 1570.76 41.38 o 5 2 0 182.29 204.40 12.56 o 6 2 0 165.72 186.81 13.13 o 7 2 0 50.22 49.23 10.11 o -8 3 0 36.02 33.73 8.34 o -7 3 0 139.25 121.10 17.69 o -6 3 0 79.48 74.45 7.92 o -5 3 0 7.93 10.14 5.19 o -4 3 0 667.28 611.76 92.27 o -3 3 0 1169.50 1140.23 48.26 o -2 3 0 1732.24 1739.71 30.74 o -1 3 0 1336.38 1479.10 8.82 o 0 3 0 1870.70 1943.61 18.01 o 1 3 0 2559.89 2653.60 50.77 o 2 3 0 268.82 234.15 6.88 o 3 3 0 685.57 619.31 16.26 o 4 3 0 387.54 418.67 18.17 o 5 3 0 312.29 304.08 19.06 o 6 3 0 10.53 7.43 6.73 o 7 3 0 77.54 84.13 12.33 o -8 4 0 554.25 518.69 72.44 o -7 4 0 213.77 201.66 27.01 o -6 4 0 324.54 309.47 38.80 o -5 4 0 31.36 32.07 7.08 o -4 4 0 1374.71 1426.73 80.12 o -3 4 0 28.81 21.29 3.95 o -2 4 0 402.19 404.47 6.77 o -1 4 0 58.13 68.23 5.09 o 0 4 0 445.36 400.54 23.59 o 1 4 0 650.30 601.07 14.19 o 2 4 0 539.65 483.10 15.35 o 3 4 0 48.27 47.74 6.46 o 4 4 0 586.15 689.14 21.60 o 5 4 0 1212.95 1309.82 26.43 o 6 4 0 507.71 512.82 27.54 o -8 5 0 1.92 1.05 6.14 o -7 5 0 4.53 6.03 6.39 o -6 5 0 10.38 10.82 6.04 o -5 5 0 161.33 155.06 8.72 o -4 5 0 154.33 155.61 5.27 o -3 5 0 1274.25 1342.62 10.90 o -2 5 0 80.47 87.37 5.97 o -1 5 0 1860.18 2004.90 18.15 o 0 5 0 3815.93 3894.89 29.90 o 1 5 0 2604.28 2491.71 75.01 o 2 5 0 1214.90 1134.20 20.45 o 3 5 0 98.37 119.79 13.52 o 4 5 0 1076.84 1151.75 27.15 o 5 5 0 799.98 806.53 26.36 o -7 6 0 129.36 138.85 18.73 o -6 6 0 171.53 189.20 16.99 o -5 6 0 483.34 493.11 19.73 o -4 6 0 564.95 562.56 9.13 o -3 6 0 406.01 416.06 9.00 o -2 6 0 215.21 219.49 8.12 o -1 6 0 542.87 575.13 19.73 o 0 6 0 796.59 723.15 19.81 o 1 6 0 158.62 154.73 9.75 o 2 6 0 6.87 10.90 7.55 o 3 6 0 34.89 35.33 8.96 o 4 6 0 10.40 9.07 10.56 o 5 6 0 178.50 179.30 19.78 o -7 7 0 62.94 60.32 13.82 o -6 7 0 17.61 14.37 9.42 o -5 7 0 255.68 247.90 18.54 o -4 7 0 2.43 3.88 4.22 o -3 7 0 27.39 29.10 5.64 o -2 7 0 339.32 352.05 11.55 o -1 7 0 121.28 122.40 13.78 o 0 7 0 5.74 2.53 4.29 o 1 7 0 780.59 783.52 21.50 o 2 7 0 331.03 346.88 18.02 o 3 7 0 1089.65 1157.58 25.73 o 4 7 0 245.80 245.02 20.35 o -6 8 0 136.81 131.48 16.21 o -5 8 0 405.73 422.03 21.78 o -4 8 0 187.12 161.75 19.25 o -3 8 0 306.56 309.91 12.27 o -2 8 0 983.12 980.43 27.22 o -1 8 0 781.69 819.81 24.17 o 0 8 0 885.58 863.30 23.40 o 1 8 0 666.48 716.56 23.28 o 2 8 0 275.00 294.47 20.59 o 3 8 0 680.00 690.69 24.90 o -5 9 0 14.61 10.48 6.30 o -4 9 0 30.15 35.82 7.69 o -3 9 0 289.67 260.92 12.43 o -2 9 0 29.46 28.09 11.11 o -1 9 0 26.31 32.15 14.90 o 0 9 0 34.56 48.58 13.54 o 1 9 0 31.38 23.32 10.64 o 2 9 0 55.22 37.83 11.15 o -4 10 0 383.42 368.06 15.58 o -3 10 0 604.08 595.17 25.10 o -2 10 0 260.31 254.22 19.90 o -1 10 0 144.77 167.84 21.50 o 0 10 0 380.98 375.24 20.98 o 0 -10 1 40.58 50.32 14.01 o 1 -10 1 7.53 5.20 8.86 o 2 -10 1 19.35 19.60 9.13 o 3 -10 1 308.60 292.36 14.35 o 4 -10 1 0.11 5.49 5.16 o -2 -9 1 5.67 5.82 7.74 o -1 -9 1 16.68 11.52 9.30 o 0 -9 1 0.77 1.57 4.48 o 1 -9 1 250.88 220.93 19.04 o 2 -9 1 5.42 7.25 4.85 o 3 -9 1 97.85 97.51 11.23 o 4 -9 1 125.16 136.11 11.08 o 5 -9 1 22.62 28.69 9.67 o -3 -8 1 595.24 607.26 22.65 o -2 -8 1 455.17 480.07 21.88 o -1 -8 1 146.28 143.86 15.55 o 0 -8 1 577.03 570.64 21.75 o 1 -8 1 1319.82 1377.21 27.25 o 2 -8 1 750.22 757.13 11.90 o 3 -8 1 47.49 45.58 5.90 o 4 -8 1 144.62 152.45 10.34 o 5 -8 1 239.62 239.51 19.03 o 6 -8 1 223.08 211.80 18.64 o -3 -7 1 435.16 431.24 19.99 o -2 -7 1 868.62 879.90 24.16 o -1 -7 1 222.00 219.43 11.99 o 0 -7 1 295.51 282.27 19.05 o 1 -7 1 31.12 25.63 6.50 o 2 -7 1 4.19 3.00 2.65 o 3 -7 1 111.59 107.55 7.30 o 4 -7 1 76.03 75.20 6.05 o 5 -7 1 93.56 94.24 8.70 o 6 -7 1 171.20 169.63 16.62 o 7 -7 1 389.63 376.18 20.31 o -5 -6 1 3.67 2.52 6.75 o -3 -6 1 39.43 28.08 8.87 o -2 -6 1 1201.55 1150.80 35.33 o -1 -6 1 1119.57 1086.20 46.77 o 0 -6 1 381.72 385.67 18.95 o 1 -6 1 669.49 697.11 10.70 o 2 -6 1 405.77 409.27 8.96 o 3 -6 1 1105.16 1126.42 11.73 o 4 -6 1 780.21 804.63 8.98 o 5 -6 1 258.25 257.01 10.57 o 6 -6 1 315.61 305.43 10.81 o 7 -6 1 5.68 6.35 6.14 o -6 -5 1 637.40 611.56 25.30 o -5 -5 1 453.75 476.83 21.20 o -3 -5 1 527.65 520.28 15.73 o -2 -5 1 1630.11 1616.24 21.22 o -1 -5 1 461.60 458.28 23.21 o 0 -5 1 1422.09 1360.46 19.28 o 1 -5 1 371.07 396.98 7.87 o 2 -5 1 188.54 179.61 6.55 o 3 -5 1 41.63 39.33 4.17 o 4 -5 1 4.02 3.18 2.77 o 5 -5 1 2.56 5.61 4.48 o 6 -5 1 139.25 126.99 14.96 o 7 -5 1 2.43 4.09 4.30 o -6 -4 1 433.58 416.77 27.49 o -5 -4 1 3.29 8.87 9.48 o -4 -4 1 461.56 477.89 16.38 o -3 -4 1 16.57 12.44 4.84 o -2 -4 1 171.23 164.23 7.91 o -1 -4 1 310.27 310.15 14.27 o 0 -4 1 499.50 558.37 10.52 o 1 -4 1 6.24 11.16 5.72 o 2 -4 1 310.89 329.47 6.51 o 3 -4 1 535.25 571.10 7.81 o 4 -4 1 342.95 321.23 19.54 o 5 -4 1 188.04 178.98 10.11 o 6 -4 1 305.74 272.94 24.86 o 7 -4 1 383.40 367.05 32.21 o -7 -3 1 44.87 31.29 8.65 o -6 -3 1 146.78 144.63 12.77 o -5 -3 1 592.60 626.05 17.64 o -4 -3 1 125.32 134.97 8.29 o -3 -3 1 1728.40 1696.55 37.69 o -2 -3 1 3997.72 4160.85 150.07 o -1 -3 1 3301.42 3275.26 171.24 o 0 -3 1 843.54 862.21 17.04 o 1 -3 1 74.70 64.28 4.82 o 2 -3 1 5490.75 6123.16 52.99 o 3 -3 1 131.21 112.05 8.17 o 4 -3 1 167.41 134.41 18.49 o 5 -3 1 58.55 55.40 7.32 o 6 -3 1 403.90 362.07 51.89 o 7 -3 1 30.74 30.89 8.28 o 8 -3 1 19.80 20.34 8.20 o -7 -2 1 403.62 434.52 29.86 o -6 -2 1 1232.01 1332.32 93.53 o -5 -2 1 1164.09 1217.70 22.25 o -4 -2 1 65.62 60.88 5.97 o -3 -2 1 4038.54 4240.71 64.84 o -2 -2 1 2883.13 2804.41 111.59 o -1 -2 1 292.87 268.95 7.31 o 0 -2 1 138.81 126.03 9.69 o 1 -2 1 726.44 782.93 13.88 o 2 -2 1 324.82 362.61 11.24 o 3 -2 1 1702.26 1817.78 141.40 o 4 -2 1 45.57 40.19 11.00 o 5 -2 1 382.86 337.76 65.46 o 6 -2 1 178.75 168.74 33.04 o 7 -2 1 500.42 444.65 69.85 o 8 -2 1 94.67 87.24 17.60 o -8 -1 1 184.60 205.62 14.60 o -7 -1 1 99.88 93.68 12.34 o -6 -1 1 515.74 517.38 13.22 o -5 -1 1 71.83 64.35 6.96 o -4 -1 1 0.09 1.93 2.36 o -3 -1 1 45.45 43.92 3.49 o -2 -1 1 1811.26 1972.18 10.54 o -1 -1 1 354.30 307.10 7.54 o 1 -1 1 411.40 313.25 135.36 o 2 -1 1 70.91 67.01 6.48 o 3 -1 1 1950.79 2034.58 32.45 o 4 -1 1 100.67 83.64 5.85 o 5 -1 1 525.22 516.45 21.30 o 6 -1 1 114.03 123.04 9.77 o 7 -1 1 137.03 145.33 11.05 o -8 0 1 4.47 5.04 6.11 o -7 0 1 22.09 27.77 6.21 o -6 0 1 168.02 161.29 10.24 o -5 0 1 2525.66 2563.05 31.23 o -4 0 1 4349.39 4605.25 26.79 o -3 0 1 2707.51 2881.85 30.29 o -2 0 1 722.19 816.91 15.93 o 1 0 1 2126.77 2027.58 103.56 o 2 0 1 740.46 726.69 7.55 o 3 0 1 253.76 198.07 13.40 o 4 0 1 42.47 47.88 4.94 o 5 0 1 40.23 39.32 6.71 o 6 0 1 1.27 3.57 3.72 o 7 0 1 1.76 2.26 4.43 o -8 1 1 82.72 85.33 9.03 o -7 1 1 891.13 897.86 30.26 o -6 1 1 1198.13 1240.77 14.09 o -5 1 1 1169.92 1232.23 18.54 o -4 1 1 690.76 722.69 8.93 o -3 1 1 1053.77 1068.00 21.45 o -2 1 1 16107.20 17954.36 419.79 o 1 1 1 517.71 575.07 13.85 o 2 1 1 7.07 21.78 2.93 o 3 1 1 240.26 215.36 4.81 o 4 1 1 1303.80 1236.55 16.38 o 5 1 1 183.82 197.28 12.35 o 6 1 1 40.55 60.61 10.35 o 7 1 1 993.09 1054.05 20.99 o -8 2 1 3.48 4.30 3.83 o -7 2 1 5.03 4.50 3.92 o -6 2 1 481.48 502.55 13.61 o -5 2 1 660.16 624.23 48.10 o -4 2 1 45.60 34.59 4.25 o -3 2 1 3345.31 3548.75 56.03 o -2 2 1 11580.62 12899.11 216.99 o -1 2 1 29798.49 33902.40 125.21 o 0 2 1 16.30 27.30 7.24 o 1 2 1 2815.77 2691.36 18.77 o 2 2 1 2925.94 3030.03 39.62 o 3 2 1 2914.73 3092.06 82.09 o 4 2 1 769.97 796.54 19.69 o 5 2 1 8.29 8.21 9.14 o 6 2 1 82.93 82.73 10.37 o 7 2 1 0.97 7.71 6.94 o -8 3 1 77.01 67.15 9.90 o -7 3 1 301.62 257.82 37.09 o -6 3 1 1336.04 1416.24 39.27 o -5 3 1 1328.19 1399.59 31.07 o -4 3 1 1270.12 1279.21 12.76 o -3 3 1 3121.13 3393.16 58.76 o -2 3 1 812.44 835.25 9.92 o -1 3 1 8062.07 8946.90 76.18 o 0 3 1 226.15 230.46 6.98 o 1 3 1 433.90 449.90 11.09 o 2 3 1 3.53 3.35 2.96 o 3 3 1 1.14 3.57 4.06 o 4 3 1 273.16 281.86 16.07 o 5 3 1 406.86 444.99 21.40 o 6 3 1 186.77 192.09 14.50 o -8 4 1 2.88 4.64 7.05 o -7 4 1 215.78 235.21 17.95 o -6 4 1 180.79 173.83 9.28 o -5 4 1 35.59 35.88 8.98 o -4 4 1 888.88 932.04 11.78 o -3 4 1 237.52 253.56 6.12 o -2 4 1 1.55 5.03 2.72 o -1 4 1 53.05 52.05 3.89 o 0 4 1 5875.19 5986.68 222.90 o 1 4 1 1739.04 1736.14 54.07 o 2 4 1 556.07 512.98 23.04 o 3 4 1 794.04 821.46 20.30 o 4 4 1 233.84 280.73 17.20 o 5 4 1 355.20 382.42 21.32 o 6 4 1 86.35 109.40 12.01 o -8 5 1 5.88 18.24 13.68 o -7 5 1 4.46 3.31 6.94 o -6 5 1 10.26 11.07 11.29 o -5 5 1 540.30 570.86 22.19 o -4 5 1 1656.40 1661.25 34.27 o -3 5 1 600.00 584.30 8.41 o -2 5 1 1595.98 1736.80 13.56 o -1 5 1 1586.51 1593.63 20.88 o 0 5 1 2585.01 2437.42 152.66 o 1 5 1 908.23 812.64 8.82 o 2 5 1 460.31 456.34 24.45 o 3 5 1 405.45 407.44 9.65 o 4 5 1 7.07 6.41 5.47 o 5 5 1 76.45 73.38 10.10 o -7 6 1 112.78 119.25 16.81 o -6 6 1 93.10 84.56 16.17 o -5 6 1 1121.73 1212.43 25.88 o -4 6 1 84.27 78.36 8.48 o -3 6 1 497.14 479.47 12.89 o -2 6 1 224.34 221.09 7.94 o -1 6 1 1.60 5.97 7.75 o 0 6 1 68.08 77.10 11.96 o 1 6 1 73.19 77.35 14.52 o 2 6 1 3.98 10.81 9.13 o 3 6 1 64.97 79.32 9.16 o 4 6 1 959.22 997.57 27.44 o -7 7 1 3.51 2.96 6.28 o -6 7 1 18.12 20.92 11.90 o -5 7 1 1.68 1.43 5.71 o -4 7 1 55.15 49.03 7.53 o -3 7 1 6.02 6.48 4.92 o -2 7 1 1273.98 1294.09 18.74 o -1 7 1 1016.49 1044.92 25.14 o 0 7 1 757.62 789.67 21.73 o 1 7 1 440.47 485.01 20.41 o 2 7 1 339.41 336.35 18.09 o 3 7 1 1224.81 1240.71 68.84 o 4 7 1 343.53 377.72 24.53 o -6 8 1 304.33 339.20 22.33 o -5 8 1 220.03 218.01 19.68 o -4 8 1 335.66 334.99 13.78 o -3 8 1 243.60 233.43 11.59 o -2 8 1 522.85 529.76 23.93 o -1 8 1 845.69 894.72 25.86 o 0 8 1 189.32 191.44 18.48 o 1 8 1 88.69 75.05 13.83 o 2 8 1 49.29 33.89 12.50 o -5 9 1 2.85 8.19 9.49 o -4 9 1 6.61 8.27 5.42 o -3 9 1 2.73 8.35 8.12 o -2 9 1 105.91 87.40 14.69 o -1 9 1 12.27 11.43 9.88 o 0 9 1 280.67 272.91 20.55 o 1 9 1 78.46 67.90 12.55 o -3 10 1 588.77 497.81 21.60 o -2 10 1 299.40 328.15 22.03 o -1 -10 2 235.47 225.51 22.07 o 0 -10 2 47.61 37.31 11.90 o 1 -10 2 13.37 8.82 8.57 o 2 -10 2 5.63 5.34 5.32 o 3 -10 2 4.96 4.73 5.53 o 4 -10 2 111.12 98.17 14.32 o -3 -9 2 19.39 13.56 6.55 o -2 -9 2 3.63 3.46 5.62 o -1 -9 2 164.87 157.24 12.77 o 0 -9 2 20.07 22.80 10.77 o 1 -9 2 50.00 50.26 13.47 o 2 -9 2 591.03 609.88 12.54 o 3 -9 2 479.21 522.06 11.52 o 4 -9 2 288.32 272.33 17.90 o 5 -9 2 201.66 216.17 18.83 o -4 -8 2 403.93 355.62 17.61 o -3 -8 2 381.69 380.86 18.69 o -2 -8 2 389.80 408.13 15.41 o -1 -8 2 124.20 105.56 10.70 o 0 -8 2 68.63 69.84 12.92 o 1 -8 2 631.49 651.97 16.34 o 2 -8 2 515.12 529.57 10.77 o 3 -8 2 3.15 3.67 3.32 o 4 -8 2 1.34 5.11 4.74 o 5 -8 2 3.26 4.22 4.54 o 6 -8 2 32.36 32.53 12.54 o -4 -7 2 374.67 355.24 18.65 o -3 -7 2 152.70 149.28 15.87 o -2 -7 2 477.02 470.90 16.25 o -1 -7 2 187.81 187.78 12.00 o 0 -7 2 376.76 375.13 17.47 o 1 -7 2 128.63 129.24 8.05 o 2 -7 2 62.87 61.13 6.38 o 3 -7 2 124.48 128.84 8.05 o 4 -7 2 318.81 333.58 9.37 o 5 -7 2 471.30 477.17 10.29 o 6 -7 2 260.91 243.73 12.02 o -4 -6 2 2.71 6.18 5.88 o -3 -6 2 46.19 53.16 7.57 o -2 -6 2 84.01 86.13 10.06 o -1 -6 2 1604.82 1623.52 68.31 o 0 -6 2 1245.76 1360.44 25.31 o 1 -6 2 41.94 31.61 4.86 o 2 -6 2 37.01 46.75 6.56 o 3 -6 2 1364.00 1494.42 11.35 o 4 -6 2 927.66 925.16 14.95 o 5 -6 2 1083.46 1078.47 53.61 o 6 -6 2 192.20 191.60 10.65 o 7 -6 2 36.37 34.10 7.78 o -6 -5 2 977.81 973.31 26.45 o -4 -5 2 1291.50 1364.35 16.24 o -3 -5 2 1432.21 1494.69 17.06 o -2 -5 2 269.83 267.57 11.04 o -1 -5 2 2115.04 2136.50 120.28 o 0 -5 2 552.78 583.11 10.61 o 1 -5 2 299.87 317.39 8.38 o 2 -5 2 98.24 104.58 5.38 o 3 -5 2 19.12 26.91 5.01 o 4 -5 2 42.32 40.20 7.49 o 5 -5 2 410.02 388.39 31.65 o 6 -5 2 556.63 530.68 47.18 o 7 -5 2 347.55 307.85 36.94 o -7 -4 2 13.81 3.78 9.29 o -6 -4 2 178.79 183.31 12.96 o -5 -4 2 0.48 4.38 3.43 o -4 -4 2 25.75 26.42 6.41 o -3 -4 2 538.30 533.99 11.36 o -2 -4 2 282.24 249.51 8.74 o -1 -4 2 109.36 121.75 6.93 o 0 -4 2 234.92 230.60 6.32 o 1 -4 2 1256.77 1298.78 11.08 o 2 -4 2 2174.99 2213.36 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