#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2202687.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_2202687_Fobs loop_ _publ_author_name 'Harbach, Philipp' 'Lerner, Hans-Wolfram' 'Bolte, Michael' _publ_section_title ; Diaquadiacetylacetonatozinc(II) ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m724 _journal_page_last m725 _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 105.781 _cell_angle_gamma 90.000 _cell_length_a 10.7987 _cell_length_b 5.3744 _cell_length_c 11.1259 _exptl_crystal_F_000 312.00 _reflns_d_resolution_high 0.7401 _[local]_cod_data_source_file lh6084Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wa231' _shelx_refln_list_code 4 _shelx_f_calc_maximum 91.75 _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 3 0 0 6735.88 6256.30 297.79 o 4 0 0 423.20 357.57 26.51 o 5 0 0 9.64 16.27 4.86 o 6 0 0 1344.36 1326.96 51.09 o 7 0 0 2000.95 2248.33 74.79 o 8 0 0 1478.56 1511.23 74.93 o 9 0 0 709.86 706.21 36.79 o 10 0 0 123.14 145.23 4.31 o 11 0 0 90.00 100.11 4.40 o 12 0 0 241.40 238.83 12.60 o 13 0 0 382.82 380.34 16.37 o 14 0 0 178.51 177.29 6.84 o 1 1 0 72.23 60.56 3.88 o 2 1 0 690.06 612.18 9.84 o 3 1 0 320.10 284.72 5.47 o 4 1 0 1236.97 1236.40 20.27 o 5 1 0 1014.92 1070.70 24.43 o 6 1 0 28.22 24.52 2.65 o 7 1 0 0.51 4.42 2.68 o 8 1 0 108.10 106.97 2.98 o 9 1 0 226.37 221.15 5.41 o 10 1 0 132.90 119.44 3.77 o 11 1 0 63.81 59.86 1.88 o 12 1 0 60.64 58.41 2.02 o 13 1 0 6.10 7.87 1.78 o 0 2 0 161.12 181.71 4.27 o 1 2 0 81.06 58.61 2.94 o 2 2 0 1822.97 1735.48 22.55 o 3 2 0 4104.64 3877.60 81.45 o 4 2 0 2703.74 2681.11 65.98 o 5 2 0 1703.65 1619.32 40.49 o 6 2 0 1883.95 1811.02 64.57 o 7 2 0 888.19 871.74 31.67 o 8 2 0 255.70 256.23 10.34 o 9 2 0 1053.60 1030.50 39.82 o 10 2 0 1522.90 1544.38 62.57 o 11 2 0 430.05 425.87 16.21 o 12 2 0 325.29 325.72 7.51 o 13 2 0 281.93 285.38 7.04 o 1 3 0 265.45 273.58 4.39 o 2 3 0 4.11 5.79 2.29 o 3 3 0 29.02 29.51 2.32 o 4 3 0 107.23 103.69 3.48 o 5 3 0 298.14 291.26 8.94 o 6 3 0 311.53 311.00 9.81 o 7 3 0 0.02 2.53 2.59 o 8 3 0 53.45 54.31 2.83 o 9 3 0 9.85 10.22 2.62 o 10 3 0 19.94 20.77 2.67 o 11 3 0 1.85 3.19 2.08 o 12 3 0 13.59 13.51 1.97 o 0 4 0 1043.70 1054.21 25.00 o 1 4 0 1637.43 1592.71 18.54 o 2 4 0 1526.92 1480.85 21.49 o 3 4 0 626.82 659.82 14.15 o 4 4 0 696.80 703.96 12.77 o 5 4 0 792.28 783.92 18.88 o 6 4 0 908.65 909.92 31.50 o 7 4 0 654.27 665.80 14.80 o 8 4 0 135.60 135.08 5.01 o 9 4 0 149.13 151.24 6.93 o 10 4 0 183.72 185.59 4.87 o 11 4 0 92.03 84.20 2.75 o 1 5 0 63.43 61.53 1.90 o 2 5 0 213.65 213.25 4.71 o 3 5 0 0.00 2.17 1.92 o 4 5 0 36.31 36.31 2.05 o 5 5 0 25.13 29.44 2.20 o 6 5 0 149.81 144.20 2.80 o 7 5 0 11.46 12.02 2.41 o 8 5 0 2.80 2.68 2.33 o 9 5 0 1.93 1.80 3.58 o 10 5 0 114.17 115.14 3.25 o 0 6 0 1565.12 1562.09 64.19 o 1 6 0 231.89 232.25 4.26 o 2 6 0 43.68 47.79 1.84 o 3 6 0 766.02 757.51 14.91 o 4 6 0 395.88 388.59 6.42 o 5 6 0 100.88 104.28 2.15 o 6 6 0 148.73 150.39 2.69 o 7 6 0 177.03 170.15 4.73 o 1 7 0 7.19 7.81 1.92 o 2 7 0 59.80 57.71 3.13 o 3 7 0 7.00 7.70 1.86 o -14 1 1 134.77 132.61 4.93 o -13 1 1 387.29 374.03 7.87 o -12 1 1 268.64 271.74 5.85 o -11 1 1 316.51 344.06 8.33 o -10 1 1 630.03 655.00 19.38 o -9 1 1 729.61 721.49 15.05 o -8 1 1 2063.47 2075.57 43.77 o -7 1 1 2265.58 2240.73 39.80 o -6 1 1 658.06 622.68 13.74 o -5 1 1 1436.34 1320.80 69.58 o -4 1 1 2029.32 1981.37 38.25 o -3 1 1 362.12 342.42 6.77 o -2 1 1 543.69 488.87 8.75 o -1 1 1 3713.93 3519.94 70.47 o 0 1 1 6915.74 6759.26 146.58 o 1 1 1 3289.87 3059.74 31.83 o 2 1 1 1821.50 1704.89 27.95 o 3 1 1 3679.61 3645.26 55.30 o 4 1 1 1844.54 1830.51 35.27 o 5 1 1 822.87 708.57 13.02 o 6 1 1 1971.53 1889.96 43.42 o 7 1 1 1234.28 1301.90 40.45 o 8 1 1 810.41 808.43 23.79 o 9 1 1 1441.02 1420.40 38.64 o 10 1 1 509.45 537.99 13.56 o 11 1 1 219.41 227.93 5.84 o 12 1 1 493.02 483.61 11.81 o 13 1 1 167.37 167.64 4.99 o -13 2 1 5.06 3.02 2.16 o -12 2 1 11.56 11.50 2.06 o -11 2 1 0.02 -0.49 1.99 o -10 2 1 18.59 21.77 2.29 o -9 2 1 21.78 22.88 2.35 o -8 2 1 34.02 37.19 2.71 o -7 2 1 76.06 73.34 2.77 o -6 2 1 225.15 210.37 8.75 o -5 2 1 124.73 121.91 4.07 o -4 2 1 28.21 28.62 2.72 o -3 2 1 274.08 268.66 6.31 o -2 2 1 326.75 350.15 4.61 o -1 2 1 1101.54 1167.89 16.33 o 0 2 1 82.99 73.52 2.78 o 1 2 1 951.12 983.94 8.33 o 2 2 1 31.25 36.72 3.12 o 3 2 1 658.75 670.62 17.09 o 4 2 1 244.42 236.87 8.12 o 5 2 1 0.03 1.14 2.93 o 6 2 1 194.34 213.46 4.66 o 7 2 1 345.14 353.32 11.22 o 8 2 1 260.60 267.77 12.52 o 9 2 1 71.79 72.32 3.29 o 10 2 1 101.74 97.88 5.88 o 11 2 1 30.45 30.03 2.28 o 12 2 1 3.19 7.17 2.16 o 13 2 1 13.87 18.40 2.19 o -13 3 1 266.44 248.88 4.80 o -12 3 1 246.53 235.54 4.61 o -11 3 1 233.32 226.08 7.33 o -10 3 1 916.73 894.45 26.41 o -9 3 1 540.79 531.61 16.29 o -8 3 1 81.49 81.45 3.76 o -7 3 1 359.32 370.39 10.36 o -6 3 1 2988.68 3058.22 89.27 o -5 3 1 865.14 848.31 18.71 o -4 3 1 1781.05 1714.59 46.57 o -3 3 1 7232.34 7055.49 95.55 o -2 3 1 2927.82 2905.71 41.49 o -1 3 1 983.72 949.48 14.96 o 0 3 1 896.29 851.09 10.64 o 1 3 1 302.06 276.62 3.62 o 2 3 1 2049.60 2057.77 29.20 o 3 3 1 2079.94 2026.32 28.96 o 4 3 1 679.48 680.16 14.88 o 5 3 1 1106.02 1076.90 43.19 o 6 3 1 1140.15 1132.38 26.18 o 7 3 1 454.50 472.33 8.05 o 8 3 1 87.15 88.88 3.84 o 9 3 1 203.26 206.51 7.60 o 10 3 1 598.21 589.77 19.76 o 11 3 1 165.99 162.86 4.43 o 12 3 1 140.39 141.04 3.35 o -11 4 1 0.20 2.73 2.35 o -10 4 1 5.04 9.01 3.21 o -9 4 1 0.16 -2.74 2.74 o -8 4 1 75.78 77.54 3.85 o -7 4 1 20.46 22.79 2.75 o -6 4 1 44.79 45.08 2.23 o -5 4 1 64.69 64.32 2.20 o -4 4 1 9.56 10.27 2.12 o -3 4 1 45.53 42.84 2.14 o -2 4 1 8.87 9.46 2.04 o -1 4 1 157.24 161.24 3.20 o 0 4 1 209.22 213.81 2.27 o 1 4 1 382.40 385.55 5.27 o 2 4 1 2.36 2.79 2.06 o 3 4 1 46.73 47.66 2.22 o 4 4 1 115.96 124.44 3.18 o 5 4 1 9.21 7.16 2.66 o 6 4 1 85.69 87.76 3.70 o 7 4 1 201.29 197.74 6.56 o 8 4 1 122.67 124.43 2.97 o 9 4 1 35.99 37.53 2.42 o 10 4 1 66.96 68.86 2.62 o 11 4 1 54.70 51.84 2.56 o -10 5 1 235.83 227.10 10.00 o -9 5 1 412.22 414.48 25.97 o -8 5 1 598.34 604.99 22.98 o -7 5 1 696.62 706.17 15.42 o -6 5 1 256.24 264.23 3.25 o -5 5 1 123.27 126.41 2.17 o -4 5 1 306.11 305.85 3.54 o -3 5 1 211.98 210.07 3.81 o -2 5 1 83.68 90.81 2.63 o -1 5 1 534.95 550.86 8.34 o 0 5 1 1492.34 1501.04 30.59 o 1 5 1 502.47 508.98 11.20 o 2 5 1 125.98 130.07 3.37 o 3 5 1 817.55 825.27 21.90 o 4 5 1 767.27 772.48 14.63 o 5 5 1 344.96 361.77 7.90 o 6 5 1 813.78 823.31 27.73 o 7 5 1 786.81 781.73 14.09 o 8 5 1 294.41 297.96 8.94 o 9 5 1 289.83 283.77 5.04 o -8 6 1 24.81 25.33 2.54 o -7 6 1 4.22 7.13 3.66 o -6 6 1 3.74 3.94 2.43 o -5 6 1 11.07 14.44 1.86 o -4 6 1 2.66 6.47 1.74 o -3 6 1 12.42 13.75 1.77 o -2 6 1 105.29 106.89 2.67 o -1 6 1 6.26 7.79 1.84 o 0 6 1 106.09 108.79 4.13 o 1 6 1 30.83 34.67 1.92 o 2 6 1 84.90 88.55 2.71 o 3 6 1 72.48 71.64 1.98 o 4 6 1 7.12 8.91 1.93 o 5 6 1 2.81 6.72 2.07 o 6 6 1 3.55 3.33 2.44 o 7 6 1 11.52 12.74 2.47 o -3 7 1 237.11 223.88 9.52 o -2 7 1 220.48 210.30 5.63 o -1 7 1 267.92 266.45 9.78 o 0 7 1 321.88 326.45 12.65 o 1 7 1 350.85 322.30 10.55 o 2 7 1 281.10 274.34 8.05 o 3 7 1 284.41 266.31 7.22 o -14 0 2 26.86 26.41 2.57 o -13 0 2 308.94 293.28 9.88 o -12 0 2 367.17 360.00 13.70 o -11 0 2 51.59 44.57 2.78 o -10 0 2 199.42 221.20 9.56 o -9 0 2 2077.07 1981.50 85.26 o -8 0 2 2683.04 2730.07 104.64 o -7 0 2 4813.69 5072.54 188.88 o -6 0 2 3151.76 2828.34 119.74 o -5 0 2 1348.77 1162.69 22.56 o -4 0 2 4429.53 4220.78 85.43 o -3 0 2 3238.03 2943.88 75.09 o -2 0 2 673.45 596.38 26.59 o -1 0 2 8179.73 7224.02 57.28 o 0 0 2 8417.68 7581.69 103.39 o 1 0 2 1937.52 1772.92 14.42 o 2 0 2 100.51 93.76 4.76 o 3 0 2 192.67 212.68 4.25 o 4 0 2 1654.23 1661.27 26.76 o 5 0 2 449.95 429.28 9.81 o 6 0 2 320.17 330.01 11.26 o 7 0 2 1313.74 1339.98 69.74 o 8 0 2 339.11 353.61 14.78 o 9 0 2 476.32 503.61 34.73 o 10 0 2 1531.58 1560.26 83.66 o 11 0 2 517.68 537.97 18.18 o 12 0 2 472.06 488.26 25.54 o 13 0 2 634.83 649.49 27.87 o -14 1 2 4.16 4.80 1.92 o -13 1 2 0.30 0.60 1.92 o -12 1 2 3.65 2.48 1.96 o -11 1 2 0.28 1.46 2.06 o -10 1 2 1.14 2.24 1.90 o -9 1 2 150.55 151.18 4.86 o -8 1 2 199.49 200.98 4.97 o -7 1 2 364.21 406.72 14.65 o -6 1 2 152.21 150.59 4.04 o -5 1 2 410.04 456.50 11.12 o -4 1 2 469.03 476.62 8.56 o -3 1 2 752.15 763.14 16.48 o -2 1 2 6139.79 6015.32 125.81 o -1 1 2 170.02 191.96 3.46 o 0 1 2 4274.79 4356.35 64.47 o 1 1 2 814.15 762.63 15.32 o 2 1 2 962.55 959.59 18.99 o 3 1 2 364.67 369.40 7.68 o 4 1 2 386.48 439.15 13.46 o 6 1 2 32.58 39.03 2.85 o 7 1 2 900.54 965.81 24.71 o 8 1 2 1004.31 989.14 22.12 o 9 1 2 9.92 6.32 2.18 o 10 1 2 51.95 47.37 2.14 o 11 1 2 6.88 6.87 1.98 o 12 1 2 8.34 9.85 1.99 o 13 1 2 1.04 3.10 1.80 o -13 2 2 517.39 520.75 13.38 o -12 2 2 337.12 340.71 9.87 o -11 2 2 954.38 925.25 26.14 o -10 2 2 1372.28 1298.71 50.22 o -9 2 2 224.89 224.86 4.59 o -8 2 2 25.30 30.39 2.87 o -7 2 2 539.65 533.42 15.57 o -6 2 2 1171.14 1084.20 38.59 o -5 2 2 737.18 732.04 26.28 o -4 2 2 1654.29 1611.42 35.58 o -3 2 2 2880.24 2760.64 86.16 o -2 2 2 654.60 592.88 7.77 o -1 2 2 528.71 483.29 6.87 o 0 2 2 2733.60 2774.50 48.60 o 1 2 2 2145.97 2040.48 30.18 o 2 2 2 5021.61 4782.73 100.62 o 3 2 2 5296.82 5125.83 159.65 o 4 2 2 1585.09 1486.73 42.44 o 5 2 2 1341.42 1293.20 23.16 o 6 2 2 1685.83 1749.92 36.66 o 7 2 2 749.49 806.15 23.00 o 8 2 2 732.30 726.77 20.13 o 9 2 2 996.82 972.84 30.95 o 10 2 2 223.60 239.09 4.41 o 11 2 2 83.43 82.62 2.74 o 12 2 2 167.90 155.64 4.21 o -13 3 2 8.92 9.96 2.12 o -12 3 2 28.00 27.19 2.21 o -11 3 2 0.65 0.14 2.27 o -10 3 2 21.90 20.22 2.55 o -9 3 2 0.07 -0.74 2.54 o -8 3 2 44.49 48.49 2.36 o -7 3 2 83.84 90.08 4.21 o -6 3 2 90.78 89.07 2.67 o -5 3 2 65.31 60.05 2.54 o -4 3 2 118.49 107.14 2.45 o -3 3 2 409.77 406.74 6.43 o -2 3 2 191.83 216.48 2.36 o -1 3 2 134.64 132.95 2.80 o 0 3 2 0.38 2.72 2.77 o 1 3 2 46.85 43.23 2.62 o 2 3 2 29.47 34.53 2.30 o 3 3 2 136.02 126.13 3.15 o 4 3 2 6.10 8.93 2.46 o 5 3 2 0.12 1.14 1.97 o 6 3 2 22.74 27.77 2.35 o 7 3 2 153.69 149.98 2.52 o 8 3 2 116.20 111.96 3.97 o 9 3 2 1.40 3.88 2.25 o 10 3 2 7.55 11.12 2.28 o 11 3 2 1.56 2.58 2.12 o 12 3 2 0.01 1.93 2.19 o -12 4 2 14.97 15.09 3.57 o -11 4 2 271.86 266.36 12.54 o -10 4 2 602.09 613.61 24.46 o -9 4 2 281.04 288.58 22.24 o -8 4 2 521.92 548.58 24.58 o -7 4 2 850.85 906.81 18.28 o -6 4 2 547.14 545.60 12.15 o -5 4 2 407.16 387.91 6.79 o -4 4 2 968.79 985.21 14.48 o -3 4 2 1850.50 1851.19 27.01 o -2 4 2 1633.48 1650.40 20.57 o -1 4 2 2207.04 2195.90 38.66 o 0 4 2 1151.33 1170.70 18.13 o 1 4 2 42.70 44.67 2.54 o 2 4 2 224.88 245.26 4.91 o 3 4 2 651.94 678.69 20.38 o 4 4 2 184.18 183.89 4.05 o 5 4 2 877.27 915.57 31.47 o 6 4 2 1763.53 1814.28 44.67 o 7 4 2 299.03 302.72 6.77 o 8 4 2 178.99 184.00 6.66 o 9 4 2 376.20 376.99 8.42 o 10 4 2 73.01 69.53 2.20 o -10 5 2 15.39 14.45 3.01 o -9 5 2 112.76 122.10 9.39 o -8 5 2 1.25 2.58 2.75 o -7 5 2 41.48 46.43 2.06 o -6 5 2 17.40 18.98 2.01 o -5 5 2 167.06 167.34 3.44 o -4 5 2 3.65 3.20 2.06 o -3 5 2 161.53 159.66 3.69 o -2 5 2 20.69 19.04 2.14 o -1 5 2 97.84 98.06 2.38 o 0 5 2 387.55 385.73 8.21 o 1 5 2 94.53 94.77 2.33 o 2 5 2 74.10 76.24 2.27 o 3 5 2 58.72 57.46 2.14 o 4 5 2 2.08 1.42 2.03 o 5 5 2 29.99 32.27 2.42 o 6 5 2 51.97 55.50 2.33 o 7 5 2 4.95 7.21 2.37 o 8 5 2 26.62 30.29 2.25 o 9 5 2 7.42 7.25 2.35 o -8 6 2 214.57 207.75 14.25 o -7 6 2 385.91 364.71 7.72 o -6 6 2 257.65 265.63 5.61 o -5 6 2 263.35 266.48 5.01 o -4 6 2 737.42 727.67 22.89 o -3 6 2 144.11 157.50 4.86 o -2 6 2 5.50 8.54 2.19 o -1 6 2 334.51 347.20 7.80 o 0 6 2 609.45 605.49 19.73 o 1 6 2 532.77 532.38 19.21 o 2 6 2 610.01 585.12 19.02 o 3 6 2 537.59 538.95 11.07 o 4 6 2 380.36 367.95 7.38 o 5 6 2 65.98 63.71 1.97 o 6 6 2 45.87 50.17 2.05 o 7 6 2 206.27 191.85 5.20 o -3 7 2 0.22 0.74 1.98 o -2 7 2 22.61 23.68 1.86 o -1 7 2 31.85 31.90 2.09 o 0 7 2 22.04 21.93 2.07 o 1 7 2 45.91 45.20 2.20 o 2 7 2 17.20 16.84 2.04 o -14 1 3 305.68 305.61 8.85 o -13 1 3 463.20 458.79 10.13 o -12 1 3 237.93 248.35 6.22 o -11 1 3 316.94 337.82 7.67 o -10 1 3 484.58 497.20 14.76 o -9 1 3 510.93 503.77 11.56 o -8 1 3 994.16 1030.53 36.41 o -7 1 3 1786.49 1892.96 45.21 o -6 1 3 1421.07 1364.89 24.88 o -5 1 3 853.06 817.48 18.78 o -4 1 3 3403.27 3511.75 61.36 o -3 1 3 2896.05 2812.87 55.56 o -2 1 3 17.74 8.91 2.62 o -1 1 3 4496.09 4397.97 72.06 o 0 1 3 6225.57 6052.62 76.48 o 1 1 3 529.62 446.72 4.68 o 2 1 3 5126.39 5053.74 108.78 o 3 1 3 5216.62 5154.78 46.56 o 4 1 3 762.61 752.15 11.36 o 5 1 3 1454.33 1402.43 43.55 o 6 1 3 1633.25 1660.36 48.29 o 7 1 3 195.00 205.73 5.26 o 8 1 3 291.42 300.96 9.88 o 9 1 3 897.27 913.79 26.47 o 10 1 3 469.06 497.79 13.91 o 11 1 3 237.89 242.84 8.25 o 12 1 3 333.36 341.41 9.97 o -13 2 3 25.24 29.44 1.99 o -12 2 3 55.62 53.16 2.00 o -11 2 3 0.07 0.51 2.07 o -10 2 3 114.67 115.33 4.68 o -9 2 3 0.03 1.45 2.81 o -8 2 3 724.29 758.09 28.68 o -7 2 3 1.96 1.36 2.37 o -6 2 3 211.49 217.45 8.03 o -5 2 3 152.88 158.69 5.54 o -4 2 3 0.15 1.16 2.69 o -3 2 3 720.49 798.10 24.16 o -2 2 3 1.01 5.79 2.57 o -1 2 3 1182.30 1251.26 19.09 o 0 2 3 1405.63 1503.78 13.33 o 1 2 3 39.85 44.04 2.63 o 2 2 3 199.44 210.19 4.01 o 3 2 3 20.51 18.46 2.44 o 4 2 3 257.05 264.85 2.97 o 5 2 3 357.18 394.02 6.91 o 6 2 3 68.38 71.61 2.56 o 7 2 3 5.08 4.18 2.43 o 8 2 3 174.53 168.34 5.44 o 9 2 3 14.24 17.48 1.98 o 10 2 3 126.73 113.98 4.98 o 11 2 3 27.11 28.20 2.40 o 12 2 3 18.85 18.32 2.16 o -13 3 3 238.92 246.34 7.78 o -12 3 3 184.16 170.86 3.97 o -11 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