#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2202666.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_2202666_Fobs loop_ _publ_author_name 'Garcia, Fred' 'M\'endez-Rojas, Miguel A.' 'Gonz\'alez-Vergara, Enrique' 'Bern\`es, Sylvain' 'Quiroz, Marco A.' _publ_section_title ; Di-\m-aspirinato-copper(II): a redetermination ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1171 _journal_page_last m1173 _journal_volume 59 _journal_year 2003 _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 104.341 _cell_angle_gamma 90.000 _cell_length_a 8.2118 _cell_length_b 10.4158 _cell_length_c 21.4838 _exptl_crystal_F_000 860.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file hg6010Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AspCu in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 170.36 _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 23103.40 23137.27 174.87 o 2 0 0 14831.58 15492.16 161.80 o 3 0 0 1894.47 1744.47 47.30 o 4 0 0 4710.04 4560.02 90.87 o 5 0 0 10196.27 10025.76 175.22 o 6 0 0 186.37 215.56 17.31 o 7 0 0 9.16 19.22 12.99 o 8 0 0 3212.86 3250.04 71.51 o 9 0 0 1227.11 1128.71 50.38 o 1 1 0 875.94 853.80 13.69 o 2 1 0 3460.60 3663.69 52.45 o 3 1 0 1657.48 1645.10 27.90 o 4 1 0 133.46 147.95 6.66 o 5 1 0 110.22 113.60 15.84 o 6 1 0 60.45 53.67 8.88 o 7 1 0 240.99 250.72 13.85 o 8 1 0 197.45 177.21 21.40 o 9 1 0 11.26 -9.48 17.30 o 0 2 0 1072.45 1134.42 33.59 o 1 2 0 12769.36 12518.29 413.64 o 2 2 0 8697.84 8776.17 202.32 o 3 2 0 267.64 266.05 9.98 o 4 2 0 7543.41 7672.02 114.71 o 5 2 0 5403.40 5387.47 129.86 o 6 2 0 1669.08 1804.48 71.85 o 7 2 0 151.20 131.24 16.79 o 8 2 0 361.56 342.65 30.30 o 9 2 0 753.58 820.00 49.69 o 1 3 0 1106.87 1321.79 31.57 o 2 3 0 2134.92 2032.24 62.67 o 3 3 0 8.52 34.42 7.32 o 4 3 0 381.64 434.76 21.64 o 5 3 0 2164.68 2410.13 88.48 o 6 3 0 2009.40 2121.85 72.55 o 7 3 0 109.67 104.40 14.89 o 8 3 0 1.84 29.61 21.12 o 9 3 0 6.32 -0.52 29.09 o 0 4 0 1421.71 1187.58 47.61 o 1 4 0 119.98 98.67 7.46 o 2 4 0 401.47 413.73 12.05 o 3 4 0 3939.93 4009.61 86.99 o 4 4 0 173.29 171.58 15.58 o 5 4 0 709.66 657.77 25.80 o 6 4 0 0.97 -6.41 10.73 o 7 4 0 324.04 348.53 31.34 o 8 4 0 845.73 878.00 48.48 o 1 5 0 596.42 628.29 15.90 o 2 5 0 8518.11 8151.55 117.31 o 3 5 0 3397.17 3450.46 176.69 o 4 5 0 245.16 248.11 17.66 o 5 5 0 952.57 923.54 33.59 o 6 5 0 2144.08 2132.24 64.24 o 7 5 0 1551.97 1625.28 53.50 o 8 5 0 341.13 302.13 33.07 o 0 6 0 80.54 54.02 13.33 o 1 6 0 557.11 544.68 16.15 o 2 6 0 37.54 39.32 8.12 o 3 6 0 5.96 -0.16 10.22 o 4 6 0 250.08 281.01 19.05 o 5 6 0 30.22 10.22 12.29 o 6 6 0 217.48 126.39 26.84 o 7 6 0 431.66 394.24 33.94 o 8 6 0 45.06 37.23 24.93 o 1 7 0 1582.15 1568.75 79.47 o 2 7 0 4854.69 4685.92 89.08 o 3 7 0 7133.36 7014.43 162.93 o 4 7 0 459.31 514.06 23.89 o 5 7 0 60.92 61.12 15.24 o 6 7 0 680.39 772.04 40.86 o 7 7 0 1398.34 1375.78 55.58 o 0 8 0 890.89 871.25 31.34 o 1 8 0 246.92 244.46 18.35 o 2 8 0 3.13 3.03 7.96 o 3 8 0 440.25 429.08 23.55 o 4 8 0 471.40 455.71 22.16 o 5 8 0 27.51 -1.39 18.01 o 6 8 0 27.49 32.38 25.28 o 7 8 0 0.20 26.14 24.76 o 1 9 0 648.00 640.78 17.92 o 2 9 0 2128.21 2007.54 43.95 o 3 9 0 625.85 617.85 25.80 o 4 9 0 3.47 -20.08 20.08 o 5 9 0 170.23 193.75 32.38 o 6 9 0 181.64 234.26 30.99 o 0 10 0 17.47 47.96 24.41 o 1 10 0 56.62 49.80 18.44 o 2 10 0 1.84 6.54 14.72 o 3 10 0 429.84 437.51 24.67 o 4 10 0 192.67 155.13 26.49 o 5 10 0 269.30 217.99 34.46 o 1 11 0 187.78 179.60 23.88 o 2 11 0 327.04 290.20 23.34 o 3 11 0 370.31 371.98 27.73 o 4 11 0 13.70 26.84 27.70 o 0 12 0 699.80 833.85 55.41 o 1 12 0 599.66 673.37 65.62 o 2 12 0 17.25 7.07 31.51 o -9 1 1 956.55 897.52 77.13 o -8 1 1 453.98 512.98 27.90 o -7 1 1 801.48 831.05 20.01 o -6 1 1 74.03 93.37 9.91 o -5 1 1 3373.18 3294.59 155.05 o -4 1 1 3376.35 3227.98 55.77 o -3 1 1 543.06 469.53 8.90 o -2 1 1 3068.60 3045.49 48.79 o -1 1 1 702.37 827.35 13.67 o 0 1 1 29021.11 27751.60 226.68 o 1 1 1 557.52 595.62 9.76 o 2 1 1 327.39 369.06 6.99 o 3 1 1 293.83 303.85 10.52 o 4 1 1 4789.81 4834.06 67.16 o 5 1 1 8999.72 8957.46 190.63 o 6 1 1 2385.12 2351.52 57.64 o 7 1 1 26.39 41.56 8.91 o 8 1 1 1736.03 1678.95 39.22 o 9 1 1 756.48 772.62 34.11 o -9 2 1 59.57 7.62 21.30 o -8 2 1 0.80 11.25 20.43 o -7 2 1 806.31 808.92 29.43 o -6 2 1 254.30 261.10 18.70 o -5 2 1 470.01 470.43 24.24 o -4 2 1 239.08 295.89 11.80 o -3 2 1 755.34 861.51 23.09 o -2 2 1 1000.15 922.43 24.05 o -1 2 1 3554.82 3632.74 70.82 o 0 2 1 8126.34 8200.47 129.08 o 1 2 1 9247.44 9177.04 109.15 o 2 2 1 165.79 135.79 12.55 o 3 2 1 1128.17 1076.73 33.16 o 4 2 1 403.46 440.29 13.53 o 5 2 1 262.41 264.39 17.83 o 6 2 1 798.60 863.28 27.88 o 7 2 1 179.63 156.35 16.28 o 8 2 1 16.57 0.35 18.70 o 9 2 1 28.29 33.42 25.28 o -9 3 1 208.49 229.76 32.20 o -8 3 1 986.34 904.15 46.58 o -7 3 1 47.45 57.83 13.33 o -6 3 1 12.39 8.48 11.77 o -5 3 1 160.06 114.45 13.85 o -4 3 1 34.17 35.15 9.87 o -3 3 1 209.88 112.83 12.81 o -2 3 1 7130.79 7289.23 111.83 o -1 3 1 7046.56 6885.81 107.71 o 0 3 1 228.64 205.83 14.54 o 1 3 1 365.17 287.71 9.77 o 2 3 1 1.05 -4.97 5.38 o 3 3 1 834.35 753.76 20.25 o 4 3 1 1022.39 1000.76 36.53 o 5 3 1 346.05 331.57 19.74 o 6 3 1 182.04 194.26 16.45 o 7 3 1 524.81 548.86 22.16 o 8 3 1 197.44 170.20 27.36 o 9 3 1 264.87 298.84 33.76 o -9 4 1 843.22 779.31 51.60 o -8 4 1 16.10 42.25 23.20 o -7 4 1 341.29 331.39 29.61 o -6 4 1 2108.31 2121.85 72.03 o -5 4 1 3752.84 3757.17 101.46 o -4 4 1 7.29 3.98 9.70 o -3 4 1 3421.36 3545.15 82.65 o -2 4 1 3159.85 2811.35 96.35 o -1 4 1 1490.60 1298.64 33.49 o 0 4 1 1190.59 1168.66 30.35 o 1 4 1 1793.11 1931.18 63.93 o 2 4 1 1213.57 1161.75 29.32 o 3 4 1 525.91 479.74 27.62 o 4 4 1 450.75 510.42 21.82 o 5 4 1 108.58 141.98 18.01 o 6 4 1 1756.63 1699.39 61.81 o 7 4 1 316.82 383.51 32.90 o 8 4 1 142.90 171.06 29.26 o -8 5 1 1070.19 1100.14 51.77 o -7 5 1 1245.16 1242.29 48.13 o -6 5 1 142.48 144.40 16.10 o -5 5 1 124.63 144.92 15.41 o -4 5 1 262.67 225.78 18.01 o -3 5 1 3454.66 3630.34 171.15 o -2 5 1 3574.87 3737.10 219.46 o -1 5 1 1371.30 1442.48 34.51 o 0 5 1 4176.22 4135.71 89.13 o 1 5 1 855.17 834.84 22.40 o 2 5 1 811.81 794.58 38.35 o 3 5 1 0.83 -1.28 7.20 o 4 5 1 385.80 388.88 20.95 o 5 5 1 1434.55 1468.24 60.60 o 6 5 1 130.50 112.72 15.58 o 7 5 1 66.32 47.96 28.40 o 8 5 1 403.55 352.52 34.28 o -8 6 1 67.04 43.98 25.11 o -7 6 1 1764.45 1705.10 57.31 o -6 6 1 1596.23 1694.19 52.81 o -5 6 1 1074.80 1046.99 34.80 o -4 6 1 13.26 13.85 11.43 o -3 6 1 2322.50 2395.44 144.40 o -2 6 1 3453.24 3281.76 75.78 o -1 6 1 545.96 459.87 15.24 o 0 6 1 484.84 426.99 15.24 o 1 6 1 3708.23 3840.57 119.55 o 2 6 1 8500.84 8306.49 378.92 o 3 6 1 7701.97 7558.20 104.97 o 4 6 1 55.25 55.06 12.99 o 5 6 1 457.03 472.68 22.85 o 6 6 1 538.71 592.49 34.63 o 7 6 1 896.99 849.26 46.40 o 8 6 1 319.36 334.51 39.13 o -7 7 1 4.33 50.73 26.14 o -6 7 1 40.73 89.51 28.05 o -5 7 1 302.28 314.08 18.87 o -4 7 1 218.46 275.47 20.26 o -3 7 1 119.30 101.82 10.69 o -2 7 1 517.00 491.35 15.92 o -1 7 1 135.20 162.12 29.00 o 0 7 1 417.86 404.61 14.86 o 1 7 1 12.74 21.78 11.34 o 2 7 1 1033.38 1078.75 26.32 o 3 7 1 539.95 515.70 17.13 o 4 7 1 342.56 331.91 20.60 o 5 7 1 40.32 16.28 11.60 o 6 7 1 0.62 -5.71 18.87 o 7 7 1 209.37 233.22 31.68 o -7 8 1 78.15 118.78 26.14 o -6 8 1 613.18 555.96 37.57 o -5 8 1 327.97 348.53 37.40 o -4 8 1 0.77 18.87 12.29 o -3 8 1 1048.22 1063.25 23.51 o -2 8 1 2042.83 2075.96 50.95 o -1 8 1 1175.11 1160.73 58.00 o 0 8 1 27.98 -3.94 12.81 o 1 8 1 3.66 -2.28 8.63 o 2 8 1 1279.27 1233.98 42.30 o 3 8 1 803.07 852.89 35.84 o 4 8 1 44.94 48.83 14.02 o 5 8 1 475.46 451.03 32.55 o 6 8 1 604.87 669.19 40.52 o 7 8 1 1191.68 1153.99 54.89 o -6 9 1 165.31 205.35 32.20 o -5 9 1 51.32 57.83 22.85 o -4 9 1 222.05 254.69 31.68 o -3 9 1 668.39 656.24 17.87 o -2 9 1 72.95 79.61 9.72 o -1 9 1 151.65 139.68 29.43 o 0 9 1 4.40 1.09 12.90 o 1 9 1 134.72 138.40 12.90 o 2 9 1 80.38 60.43 23.72 o 3 9 1 5.62 6.43 11.77 o 4 9 1 97.57 71.51 21.64 o 5 9 1 110.71 133.84 27.88 o 6 9 1 326.29 371.39 37.23 o -5 10 1 236.38 183.36 30.30 o -4 10 1 6.04 37.23 34.11 o -3 10 1 425.68 437.82 35.15 o -2 10 1 773.52 782.67 27.71 o -1 10 1 371.53 395.63 21.61 o 0 10 1 36.58 21.25 13.88 o 1 10 1 184.57 177.88 22.59 o 2 10 1 898.88 895.46 31.31 o 3 10 1 294.24 293.26 22.88 o 4 10 1 246.45 222.66 30.99 o 5 10 1 59.02 98.17 25.28 o -4 11 1 247.29 278.24 42.94 o -3 11 1 343.30 427.42 25.55 o -2 11 1 37.15 53.84 18.70 o -1 11 1 177.81 183.96 18.36 o 0 11 1 593.08 597.82 28.12 o 1 11 1 900.04 902.54 32.01 o 2 11 1 191.55 155.39 21.16 o 3 11 1 30.16 62.36 24.24 o 4 11 1 138.83 136.78 34.28 o -2 12 1 234.65 165.72 49.61 o -1 12 1 182.92 131.40 21.46 o 0 12 1 13.00 -0.93 20.90 o 1 12 1 346.54 321.67 32.81 o 2 12 1 431.28 520.07 64.32 o -9 0 2 3738.45 3399.64 86.92 o -8 0 2 1036.69 1034.00 43.80 o -7 0 2 2616.46 2778.40 75.14 o -6 0 2 85.19 88.82 14.37 o -5 0 2 4664.01 4795.85 126.91 o -4 0 2 3766.79 3553.09 81.05 o -3 0 2 11226.25 11306.25 146.39 o -2 0 2 3.19 6.32 4.65 o -1 0 2 12276.30 12210.23 161.97 o 0 0 2 19774.36 20244.19 110.72 o 1 0 2 27531.31 27607.05 293.48 o 2 0 2 3939.21 3935.78 83.16 o 3 0 2 3808.53 3924.73 87.02 o 4 0 2 4459.78 4786.58 98.18 o 5 0 2 14446.55 14309.46 212.10 o 6 0 2 3075.88 2952.58 86.57 o 7 0 2 143.73 161.02 17.49 o 8 0 2 682.24 686.51 45.54 o 9 0 2 533.29 420.91 39.13 o -9 1 2 55.42 36.65 28.57 o -8 1 2 149.52 178.65 17.51 o -7 1 2 228.08 206.66 12.83 o -6 1 2 777.59 799.89 21.09 o -5 1 2 1048.49 1176.00 31.02 o -4 1 2 8.19 11.33 4.53 o -3 1 2 224.35 228.14 6.53 o -2 1 2 2936.52 2930.95 49.34 o -1 1 2 5102.53 5050.75 79.08 o 0 1 2 77.52 62.13 7.02 o 1 1 2 23356.51 23214.25 114.33 o 2 1 2 278.37 313.47 6.57 o 3 1 2 609.65 568.73 11.25 o 4 1 2 0.45 1.78 5.42 o 5 1 2 438.82 490.30 16.16 o 6 1 2 905.06 878.34 36.27 o 7 1 2 243.75 256.49 15.41 o 8 1 2 179.58 180.81 19.55 o 9 1 2 59.42 71.08 18.06 o -9 2 2 91.35 67.53 27.18 o -8 2 2 1760.99 1696.44 58.70 o -7 2 2 656.15 629.72 26.84 o -6 2 2 0.67 -0.35 11.60 o -5 2 2 1569.88 1619.39 54.71 o -4 2 2 7964.79 7923.57 276.85 o -3 2 2 3132.79 2948.61 77.06 o -2 2 2 3750.66 3649.46 81.76 o -1 2 2 22641.65 21912.85 168.32 o 0 2 2 5855.21 5862.09 104.40 o 1 2 2 2237.96 2057.30 95.75 o 2 2 2 1739.63 1818.68 59.13 o 3 2 2 94.88 109.66 8.20 o 4 2 2 3067.94 3035.70 74.47 o 5 2 2 1115.95 1173.73 43.80 o 6 2 2 1815.39 1759.98 66.66 o 7 2 2 516.27 515.10 23.03 o 8 2 2 437.34 455.88 40.34 o 9 2 2 508.23 450.69 41.90 o -9 3 2 679.77 614.48 40.86 o -8 3 2 162.22 109.08 27.01 o -7 3 2 208.46 190.80 17.49 o -6 3 2 383.84 345.76 22.51 o -5 3 2 736.96 735.16 27.36 o -4 3 2 98.13 116.18 13.33 o -3 3 2 3497.76 3595.76 84.47 o -2 3 2 1433.35 1611.99 44.46 o -1 3 2 15376.15 14720.44 153.34 o 0 3 2 6870.13 7062.10 105.28 o 1 3 2 693.07 689.42 17.68 o 2 3 2 785.69 742.83 20.00 o 3 3 2 7.07 14.86 6.94 o 4 3 2 1361.21 1443.14 47.09 o 5 3 2 1084.60 1162.82 40.34 o 6 3 2 505.40 496.57 22.68 o 7 3 2 168.84 160.85 29.09 o 8 3 2 83.05 51.77 27.18 o -9 4 2 15.35 15.93 25.11 o -8 4 2 615.52 597.86 38.44 o -7 4 2 217.58 204.48 25.80 o -6 4 2 584.76 547.82 24.76 o -5 4 2 538.00 489.30 22.51 o -4 4 2 97.21 108.91 14.72 o -3 4 2 4852.67 4611.63 94.69 o -2 4 2 192.19 237.47 10.10 o -1 4 2 15.32 34.05 6.77 o 0 4 2 4457.17 4284.07 90.23 o 1 4 2 17.83 46.85 6.92 o 2 4 2 1433.60 1339.74 31.33 o 3 4 2 82.97 73.59 9.70 o 4 4 2 230.06 260.23 16.62 o 5 4 2 1940.47 1811.58 70.64 o 6 4 2 37.16 44.84 13.85 o 7 4 2 6.95 15.06 20.08 o 8 4 2 719.23 672.14 40.17 o -8 5 2 79.72 86.57 31.17 o -7 5 2 1359.36 1399.50 51.77 o -6 5 2 2336.12 2350.57 67.87 o -5 5 2 3251.09 3126.42 89.34 o -4 5 2 12.11 9.35 13.68 o -3 5 2 3305.96 3544.60 154.18 o -2 5 2 5507.89 5217.35 97.09 o -1 5 2 7001.76 6817.43 163.27 o 0 5 2 7256.29 7636.32 120.65 o 1 5 2 18.16 10.49 6.77 o 2 5 2 3454.34 3097.11 76.20 o 3 5 2 6586.74 6693.70 104.43 o 4 5 2 538.63 544.70 23.89 o 5 5 2 117.53 140.76 16.97 o 6 5 2 470.49 486.18 22.68 o 7 5 2 626.54 625.73 42.59 o 8 5 2 892.50 849.78 46.75 o -8 6 2 268.08 254.52 35.32 o -7 6 2 244.97 283.09 32.55 o -6 6 2 117.14 122.93 15.76 o -5 6 2 113.46 99.56 15.06 o -4 6 2 228.27 236.51 18.87 o -3 6 2 1066.50 1068.50 26.50 o -2 6 2 1589.81 1440.80 44.94 o -1 6 2 208.72 282.58 21.90 o 0 6 2 37.50 18.78 19.48 o 1 6 2 1406.91 1434.70 35.32 o 2 6 2 586.97 589.05 16.40 o 3 6 2 435.30 437.89 16.16 o 4 6 2 189.92 173.31 16.97 o 5 6 2 40.48 52.29 12.99 o 6 6 2 30.45 42.07 23.89 o 7 6 2 26.94 21.30 29.09 o 8 6 2 12.77 -5.37 21.30 o -7 7 2 486.23 487.91 36.71 o -6 7 2 2757.16 2719.88 68.56 o -5 7 2 1432.43 1535.94 54.54 o -4 7 2 94.41 104.06 16.28 o -3 7 2 1410.78 1320.61 30.47 o -2 7 2 4578.72 4798.75 113.67 o -1 7 2 1573.90 1604.43 51.60 o 0 7 2 31.95 33.07 15.93 o 1 7 2 292.02 246.33 13.85 o 2 7 2 4331.76 4309.78 110.90 o 3 7 2 5320.14 5178.10 91.94 o 4 7 2 293.40 316.16 20.95 o 5 7 2 17.02 22.34 10.39 o 6 7 2 256.57 255.38 31.34 o 7 7 2 1439.49 1454.56 57.66 o -7 8 2 3.33 5.37 22.85 o -6 8 2 366.56 412.42 32.72 o -5 8 2 0.26 -13.51 24.93 o -4 8 2 17.36 23.20 12.47 o -3 8 2 1.60 -11.87 13.07 o -2 8 2 162.79 182.49 11.81 o -1 8 2 984.20 978.83 24.29 o 0 8 2 4.80 30.57 15.93 o 1 8 2 53.75 54.05 10.86 o 2 8 2 530.43 523.22 16.46 o 3 8 2 266.03 276.68 14.19 o 4 8 2 1179.40 1139.27 45.02 o 5 8 2 77.08 51.42 27.01 o 6 8 2 183.79 121.20 31.17 o -6 9 2 138.70 148.90 31.86 o -5 9 2 469.39 386.97 35.84 o -4 9 2 0.35 12.99 18.70 o -3 9 2 2.76 4.82 7.46 o -2 9 2 353.79 395.78 33.24 o -1 9 2 230.50 224.73 15.84 o 0 9 2 20.60 14.33 8.31 o 1 9 2 61.11 67.53 9.73 o 2 9 2 1329.16 1291.75 45.54 o 3 9 2 1241.46 1166.63 32.44 o 4 9 2 119.63 132.45 32.38 o 5 9 2 33.58 9.35 33.24 o 6 9 2 247.42 312.17 36.71 o -5 10 2 130.96 172.28 28.40 o -4 10 2 424.90 454.32 34.46 o -3 10 2 540.29 564.17 27.18 o -2 10 2 16.91 7.73 13.16 o -1 10 2 722.94 670.43 28.20 o 0 10 2 880.89 781.12 28.03 o 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