#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/34/2223414.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_2223414_Fobs loop_ _publ_author_name 'Djedouani, Amel' 'Boufas, Sihem' 'Bendaas, Abderrahmen' 'Allain, Magali' 'Bouet, Gilles' _publ_section_title ; Bis(3-acetyl-6-methyl-2-oxo-2H-pyran-4-olato)bis(dimethyl sulfoxide)nickel(II) ; _journal_coeditor_code HG2559 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1205 _journal_page_last m1206 _journal_volume 65 _journal_year 2009 _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 123.525 _cell_angle_gamma 90.000 _cell_length_a 11.3850 _cell_length_b 6.2833 _cell_length_c 19.7434 _exptl_crystal_F_000 572.00 _reflns_d_resolution_high 0.7694 _[local]_cod_data_source_file hg2559Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' nanny in P 1 21/n 1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 152.82 _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 2 0 0 7843.67 3584.57 1655.32 o 3 0 0 1460.45 1425.47 88.40 o 4 0 0 2211.83 2294.28 141.70 o 5 0 0 1982.01 2044.02 142.03 o 6 0 0 152.88 152.09 12.00 o 7 0 0 3310.15 3262.85 228.17 o 8 0 0 3839.15 3816.77 315.30 o 9 0 0 10.03 -7.74 8.89 o 10 0 0 255.10 280.76 45.58 o 11 0 0 633.76 683.82 99.91 o 12 0 0 271.13 254.78 47.33 o 1 1 0 9317.26 1335.16 1300.53 o 2 1 0 455.81 516.17 24.15 o 3 1 0 554.50 573.02 28.37 o 4 1 0 2779.56 3117.86 144.12 o 5 1 0 2933.70 3160.83 147.48 o 6 1 0 940.96 1027.45 48.96 o 7 1 0 1126.37 1191.04 59.94 o 8 1 0 119.39 119.69 7.54 o 9 1 0 339.27 315.75 21.43 o 10 1 0 135.84 106.73 18.29 o 11 1 0 22.35 12.56 15.84 o 12 1 0 81.64 44.40 22.58 o 0 2 0 47.21 41.78 3.48 o 1 2 0 224.72 207.08 10.29 o 2 2 0 2702.50 2623.13 147.36 o 3 2 0 294.86 289.50 16.86 o 4 2 0 19.60 12.08 2.97 o 5 2 0 2683.22 3133.09 136.60 o 6 2 0 1832.36 1989.22 92.13 o 7 2 0 180.42 157.56 10.26 o 8 2 0 17.11 9.12 4.62 o 9 2 0 370.75 366.66 24.03 o 10 2 0 750.53 716.87 46.05 o 11 2 0 99.11 97.84 34.71 o 1 3 0 1073.46 1076.46 52.99 o 2 3 0 806.45 865.69 48.33 o 3 3 0 1739.31 1820.81 104.37 o 4 3 0 222.33 207.86 18.25 o 5 3 0 1223.05 1226.50 61.26 o 6 3 0 148.93 150.63 9.85 o 7 3 0 41.25 26.81 8.99 o 8 3 0 234.77 223.85 14.12 o 9 3 0 628.60 651.37 41.63 o 10 3 0 16.70 13.35 12.53 o 11 3 0 152.58 145.17 20.73 o 0 4 0 2482.68 2444.98 195.60 o 1 4 0 843.33 828.60 41.62 o 2 4 0 927.63 983.85 51.54 o 3 4 0 3020.29 3025.82 186.40 o 4 4 0 2038.13 2054.62 108.22 o 5 4 0 221.44 247.25 18.55 o 6 4 0 22.00 34.89 7.61 o 7 4 0 569.76 599.59 38.04 o 8 4 0 1344.31 1483.65 145.87 o 9 4 0 47.85 76.94 37.12 o 10 4 0 8.61 -7.09 16.14 o 1 5 0 501.76 499.21 28.65 o 2 5 0 439.58 432.74 30.54 o 3 5 0 16.35 5.49 6.71 o 4 5 0 36.56 23.12 7.32 o 5 5 0 107.26 109.90 11.28 o 6 5 0 3.91 -0.72 6.73 o 7 5 0 0.40 -8.52 8.52 o 8 5 0 38.47 22.40 17.16 o 9 5 0 16.74 -15.84 16.53 o 0 6 0 11.03 5.95 6.68 o 1 6 0 46.31 25.23 10.49 o 2 6 0 521.93 515.81 32.97 o 3 6 0 201.76 199.17 17.02 o 4 6 0 4.03 8.21 7.64 o 5 6 0 157.94 189.67 24.48 o 6 6 0 535.33 589.24 61.15 o 7 6 0 213.16 258.87 32.11 o 8 6 0 0.85 -5.88 28.65 o 1 7 0 18.05 5.29 10.79 o 2 7 0 6.52 -8.46 18.17 o 3 7 0 19.74 4.24 15.30 o 4 7 0 45.92 56.47 26.56 o -12 1 1 16.20 -11.81 23.16 o -11 1 1 215.68 217.57 22.79 o -10 1 1 472.77 524.77 37.91 o -9 1 1 439.48 437.26 28.79 o -8 1 1 620.75 625.09 31.44 o -7 1 1 329.53 313.46 16.36 o -6 1 1 3850.05 3974.11 184.95 o -5 1 1 4694.93 5171.21 273.55 o -4 1 1 221.86 198.27 13.62 o -3 1 1 34.75 52.20 2.79 o -2 1 1 266.89 293.48 14.39 o -1 1 1 8283.96 203.10 966.72 o 0 1 1 5481.51 237.17 467.54 o 1 1 1 2367.66 1645.44 200.78 o 2 1 1 10969.86 12250.00 562.69 o 3 1 1 665.85 678.12 29.71 o 4 1 1 1050.36 1118.96 51.53 o 5 1 1 1012.80 971.45 45.22 o 6 1 1 758.46 770.50 36.16 o 7 1 1 1062.86 1135.96 52.85 o 8 1 1 371.86 370.19 20.70 o 9 1 1 343.33 329.19 18.62 o 10 1 1 102.31 88.81 21.47 o 11 1 1 85.86 77.74 15.53 o -12 2 1 3.21 7.82 47.82 o -11 2 1 466.27 478.63 56.77 o -10 2 1 27.17 6.08 9.82 o -9 2 1 12.48 1.31 6.97 o -8 2 1 47.79 34.15 5.26 o -7 2 1 66.11 61.31 4.69 o -6 2 1 124.37 123.04 8.70 o -5 2 1 146.47 202.64 12.34 o -4 2 1 115.89 97.90 6.15 o -3 2 1 246.83 274.83 14.76 o -2 2 1 380.60 369.73 21.94 o -1 2 1 20.77 29.19 1.99 o 0 2 1 122.85 135.98 6.42 o 1 2 1 436.85 429.98 19.93 o 2 2 1 28.61 33.62 2.68 o 3 2 1 1408.79 1625.73 75.31 o 4 2 1 87.12 102.83 5.48 o 5 2 1 12.73 2.88 2.67 o 6 2 1 12.66 14.96 4.23 o 7 2 1 110.30 102.29 7.54 o 8 2 1 51.59 49.57 7.55 o 9 2 1 57.72 45.05 6.87 o 10 2 1 113.38 97.66 16.06 o 11 2 1 6.53 20.88 17.91 o -11 3 1 55.26 37.77 22.24 o -10 3 1 38.71 25.90 11.14 o -9 3 1 776.60 803.94 56.37 o -8 3 1 436.80 473.51 40.01 o -7 3 1 5.01 2.36 6.63 o -6 3 1 306.04 304.56 18.31 o -5 3 1 1146.49 1158.96 69.04 o -4 3 1 2785.91 3055.81 173.79 o -3 3 1 1557.50 1560.96 82.84 o -2 3 1 692.76 695.81 34.26 o -1 3 1 1127.11 1075.59 52.80 o 0 3 1 342.78 441.91 21.04 o 1 3 1 611.01 613.68 33.72 o 2 3 1 2397.68 2452.24 119.81 o 3 3 1 1637.41 1658.21 81.65 o 4 3 1 1936.27 1921.62 95.30 o 5 3 1 284.68 278.10 17.63 o 6 3 1 688.70 716.79 36.28 o 7 3 1 515.26 587.54 31.21 o 8 3 1 137.87 162.65 12.16 o 9 3 1 239.26 226.68 18.17 o 10 3 1 40.03 40.53 12.00 o 11 3 1 140.30 108.37 40.85 o -11 4 1 1.00 45.46 38.02 o -10 4 1 19.94 -5.18 15.73 o -9 4 1 24.90 29.06 12.34 o -8 4 1 14.03 -3.72 11.43 o -7 4 1 0.15 -6.48 6.48 o -6 4 1 203.16 202.23 13.09 o -5 4 1 0.29 -4.50 4.50 o -4 4 1 70.11 52.13 23.68 o -3 4 1 511.84 535.23 38.27 o -2 4 1 3.76 -0.71 4.03 o -1 4 1 159.84 169.48 10.92 o 0 4 1 18.94 24.13 11.01 o 1 4 1 225.64 276.00 15.93 o 2 4 1 153.65 130.17 9.04 o 3 4 1 36.97 14.37 7.27 o 4 4 1 3.09 -4.81 4.81 o 5 4 1 61.95 64.48 7.17 o 6 4 1 0.67 -4.97 8.47 o 7 4 1 4.28 7.54 5.53 o 8 4 1 7.85 -11.18 11.18 o 9 4 1 0.46 -10.67 10.67 o 10 4 1 7.13 1.33 24.64 o -9 5 1 289.13 281.17 35.20 o -8 5 1 91.01 105.39 24.28 o -7 5 1 202.43 221.45 26.64 o -6 5 1 866.53 870.75 61.37 o -5 5 1 2.83 -8.41 8.41 o -4 5 1 98.25 84.04 7.43 o -3 5 1 2194.82 2234.23 130.66 o -2 5 1 1351.48 1329.19 64.23 o -1 5 1 197.48 187.24 11.02 o 0 5 1 15.21 14.38 4.83 o 1 5 1 1838.56 1807.12 88.80 o 2 5 1 1787.32 1782.53 88.83 o 3 5 1 2.05 -4.65 11.68 o 4 5 1 149.38 146.27 10.62 o 5 5 1 445.19 417.55 35.19 o 6 5 1 408.04 447.53 32.45 o 7 5 1 175.42 222.90 28.49 o 8 5 1 28.50 23.26 22.62 o 9 5 1 285.85 259.41 44.95 o -8 6 1 11.53 -3.72 21.11 o -7 6 1 198.64 213.77 34.54 o -6 6 1 5.13 -0.69 11.78 o -5 6 1 101.31 97.55 10.84 o -4 6 1 0.19 9.33 10.38 o -3 6 1 1.22 -6.19 6.19 o -2 6 1 17.29 15.27 4.80 o -1 6 1 16.62 13.78 4.86 o 0 6 1 249.97 267.54 16.38 o 1 6 1 20.58 3.50 5.81 o 2 6 1 335.34 318.26 17.93 o 3 6 1 0.22 -3.45 7.55 o 4 6 1 0.02 1.28 10.04 o 5 6 1 8.99 -2.82 8.90 o 6 6 1 3.99 -8.86 11.13 o 7 6 1 163.97 139.34 32.32 o 8 6 1 0.01 -2.22 22.94 o -6 7 1 6.95 -3.13 22.96 o -4 7 1 119.29 131.23 29.96 o -3 7 1 22.06 -1.68 22.43 o -2 7 1 96.74 74.63 22.67 o -1 7 1 286.12 273.85 29.67 o 0 7 1 245.98 234.58 21.88 o 2 7 1 34.37 31.88 10.75 o 3 7 1 11.54 16.52 16.28 o 4 7 1 25.49 15.92 16.81 o -12 0 2 735.70 866.03 124.48 o -11 0 2 312.56 264.20 45.44 o -10 0 2 24.83 -0.64 10.53 o -9 0 2 868.68 853.08 63.22 o -8 0 2 1672.02 1676.01 118.28 o -7 0 2 1707.44 1585.92 110.62 o -6 0 2 1357.20 1330.61 107.17 o -5 0 2 3262.31 3350.46 231.13 o -4 0 2 7114.33 7087.43 442.11 o -3 0 2 4713.49 4540.04 315.10 o -2 0 2 10518.30 53.54 2900.41 o 1 0 2 1093.61 402.42 251.54 o 2 0 2 47.28 46.83 3.22 o 3 0 2 3054.68 3267.04 184.43 o 4 0 2 4852.50 4803.07 271.63 o 5 0 2 46.93 46.72 4.80 o 6 0 2 33.25 34.37 4.28 o 7 0 2 1969.47 1971.58 139.72 o 8 0 2 2188.68 2292.00 188.58 o 9 0 2 2.79 -10.34 10.34 o 10 0 2 5.04 -3.17 11.84 o 11 0 2 230.22 255.08 32.21 o -12 1 2 23.99 20.21 13.16 o -11 1 2 7.99 29.37 11.25 o -10 1 2 0.03 -8.27 8.27 o -9 1 2 416.86 416.23 24.50 o -8 1 2 8.08 10.68 5.25 o -7 1 2 785.61 761.99 37.81 o -6 1 2 270.90 305.81 35.66 o -5 1 2 455.28 496.19 33.60 o -4 1 2 65.78 70.63 4.32 o -3 1 2 321.25 386.86 16.93 o -2 1 2 2184.39 1668.77 202.18 o -1 1 2 73.57 20.96 9.97 o 0 1 2 334.73 115.35 35.15 o 1 1 2 6673.73 7135.83 309.84 o 2 1 2 368.00 431.12 21.55 o 3 1 2 301.48 415.41 19.60 o 4 1 2 182.41 201.01 9.36 o 5 1 2 342.56 309.86 15.94 o 6 1 2 5.63 -0.04 3.44 o 7 1 2 749.13 763.28 35.79 o 8 1 2 512.36 530.32 31.05 o 9 1 2 1007.16 973.59 56.11 o 10 1 2 40.38 56.56 14.73 o 11 1 2 73.46 80.92 16.85 o -12 2 2 6.29 27.40 19.90 o -11 2 2 75.29 76.37 30.05 o -10 2 2 676.10 681.97 43.17 o -9 2 2 100.57 110.71 9.48 o -8 2 2 5.33 4.81 3.98 o -7 2 2 652.16 629.65 34.94 o -6 2 2 953.07 998.36 53.33 o -5 2 2 672.86 720.27 40.88 o -4 2 2 259.84 249.52 14.40 o -3 2 2 909.26 879.19 46.30 o -2 2 2 3827.36 3832.28 175.93 o -1 2 2 147.48 173.11 8.53 o 0 2 2 4.29 8.43 1.57 o 1 2 2 769.90 737.17 32.37 o 2 2 2 1752.68 1786.07 82.51 o 3 2 2 5403.08 6227.16 302.45 o 4 2 2 77.37 81.55 4.85 o 5 2 2 804.94 832.75 38.36 o 6 2 2 2401.89 2552.74 129.51 o 7 2 2 237.98 260.78 13.90 o 8 2 2 407.95 411.77 24.27 o 9 2 2 523.77 538.30 38.63 o 10 2 2 605.89 612.95 42.09 o 11 2 2 190.02 193.49 25.88 o -12 3 2 6.40 34.38 20.62 o -11 3 2 9.42 -10.08 13.63 o -10 3 2 3.83 -11.30 11.30 o -9 3 2 94.29 109.78 14.21 o -8 3 2 5.53 16.15 7.87 o -7 3 2 287.71 316.53 20.99 o -6 3 2 92.88 100.70 9.66 o -5 3 2 318.02 356.64 23.37 o -4 3 2 143.19 161.29 12.65 o -3 3 2 579.39 613.72 31.35 o -2 3 2 94.74 110.12 5.71 o -1 3 2 1002.57 1062.91 49.36 o 0 3 2 1388.49 1411.90 66.70 o 1 3 2 3671.01 3780.66 185.84 o 2 3 2 0.12 0.05 2.91 o 3 3 2 187.67 150.32 8.86 o 4 3 2 443.09 440.34 20.35 o 5 3 2 394.70 418.95 18.52 o 6 3 2 12.09 12.36 5.30 o 7 3 2 10.53 1.38 5.29 o 8 3 2 51.43 47.88 7.00 o 9 3 2 5.66 -4.66 9.40 o 10 3 2 88.47 107.80 18.97 o -11 4 2 256.88 325.63 56.52 o -10 4 2 71.97 42.43 15.39 o -9 4 2 473.73 488.68 50.49 o -8 4 2 531.66 538.66 38.30 o -7 4 2 672.46 618.36 44.13 o -6 4 2 23.45 19.15 4.92 o -5 4 2 171.11 163.27 13.28 o -4 4 2 8820.64 8851.86 552.06 o -3 4 2 2055.12 2086.77 110.11 o -2 4 2 94.22 82.43 4.78 o -1 4 2 1235.80 1181.02 58.02 o 0 4 2 2492.18 2575.78 118.93 o 1 4 2 1122.84 1104.74 55.29 o 2 4 2 145.41 153.62 8.61 o 3 4 2 1229.06 1225.80 53.86 o 4 4 2 2182.78 2271.33 120.06 o 5 4 2 7.24 -6.37 11.35 o 6 4 2 271.64 285.84 16.13 o 7 4 2 598.09 613.41 50.69 o 8 4 2 269.45 346.22 30.89 o 9 4 2 5.94 14.89 28.86 o 10 4 2 11.70 61.53 26.76 o -10 5 2 33.91 25.79 21.04 o -9 5 2 38.63 77.77 14.84 o -8 5 2 13.66 -0.20 23.74 o -7 5 2 38.13 25.62 14.84 o -6 5 2 6.61 -1.60 11.42 o -5 5 2 1002.90 1022.32 71.36 o -4 5 2 141.65 133.63 9.38 o -3 5 2 501.52 491.03 24.76 o -2 5 2 125.99 110.36 8.13 o -1 5 2 61.23 59.23 5.94 o 0 5 2 393.54 388.47 22.58 o 1 5 2 715.26 695.09 36.58 o 2 5 2 276.31 241.03 14.78 o 3 5 2 595.16 607.68 38.39 o 4 5 2 185.35 166.91 16.54 o 5 5 2 63.33 55.84 7.03 o 6 5 2 2.58 28.76 26.72 o 7 5 2 2.55 6.39 14.54 o 8 5 2 72.43 88.65 35.02 o 9 5 2 123.46 165.99 30.68 o -8 6 2 89.35 92.13 21.88 o -7 6 2 341.70 350.92 39.86 o -6 6 2 246.93 218.27 26.68 o -5 6 2 5.10 11.97 13.12 o -4 6 2 9.06 5.44 6.30 o -3 6 2 51.31 58.17 7.69 o -2 6 2 194.53 193.02 12.60 o -1 6 2 2.51 -1.41 4.87 o 0 6 2 255.76 237.98 15.22 o 1 6 2 1516.64 1531.84 87.81 o 2 6 2 424.71 441.31 24.11 o 3 6 2 28.10 26.45 10.59 o 4 6 2 84.54 115.94 17.99 o 5 6 2 319.69 332.44 29.42 o 6 6 2 111.87 90.50 28.38 o 7 6 2 12.72 7.91 17.78 o -5 7 2 29.18 36.26 19.12 o -4 7 2 0.63 -8.87 14.20 o -3 7 2 25.23 35.94 22.43 o -2 7 2 11.96 -5.94 14.94 o -1 7 2 22.18 2.55 16.97 o 0 7 2 149.82 150.81 21.45 o 1 7 2 121.23 126.20 18.06 o 2 7 2 12.70 39.09 21.94 o 4 7 2 3.73 24.10 18.54 o 5 7 2 22.85 32.15 19.73 o -13 1 3 374.93 392.69 65.26 o -12 1 3 213.89 206.57 23.02 o -11 1 3 42.31 37.27 10.94 o -10 1 3 489.70 472.03 25.79 o -9 1 3 477.50 476.58 22.73 o -8 1 3 1313.93 1279.76 59.50 o -7 1 3 1444.84 1546.00 82.61 o -6 1 3 1507.18 1585.73 83.59 o -5 1 3 668.71 622.00 32.78 o -4 1 3 2814.69 3186.24 139.25 o -3 1 3 6365.77 6799.62 313.57 o -2 1 3 23353.03 20527.09 1461.53 o -1 1 3 3284.02 2060.66 322.50 o 0 1 3 1268.15 1297.39 56.21 o 1 1 3 42.32 39.15 2.43 o 2 1 3 8463.82 9222.92 384.22 o 3 1 3 2265.29 2381.51 99.23 o 4 1 3 40.34 18.42 3.67 o 5 1 3 1679.30 1739.62 81.28 o 6 1 3 294.08 301.82 16.26 o 7 1 3 219.28 209.43 11.75 o 8 1 3 122.49 114.41 9.30 o 9 1 3 678.89 684.22 44.78 o 10 1 3 1270.27 1284.94 90.84 o 11 1 3 89.40 40.53 15.09 o -12 2 3 0.26 1.85 23.07 o -11 2 3 5.09 0.38 13.45 o -10 2 3 1.49 -0.38 6.95 o -9 2 3 1.02 1.66 5.01 o -8 2 3 0.13 0.34 5.31 o -7 2 3 24.99 31.69 5.60 o -6 2 3 5.10 8.79 6.40 o -5 2 3 695.39 755.51 43.25 o -4 2 3 24.08 33.16 3.15 o -3 2 3 350.16 385.24 23.01 o -2 2 3 553.21 540.65 28.50 o -1 2 3 3287.02 3391.68 156.38 o 0 2 3 672.71 671.23 32.90 o 1 2 3 141.19 130.00 8.07 o 2 2 3 1625.75 2009.80 95.66 o 3 2 3 2666.46 3217.91 142.30 o 4 2 3 31.89 40.34 4.11 o 5 2 3 210.04 233.17 12.02 o 6 2 3 214.76 207.02 11.22 o 7 2 3 34.39 23.80 7.66 o 8 2 3 87.52 79.01 8.47 o 9 2 3 33.45 30.66 9.25 o 10 2 3 0.88 -12.61 12.61 o -12 3 3 176.99 224.82 47.54 o -11 3 3 283.20 283.59 23.41 o -10 3 3 204.57 217.37 21.00 o -9 3 3 178.32 172.66 17.17 o -8 3 3 396.71 413.72 35.09 o -7 3 3 52.50 54.16 6.34 o -6 3 3 44.34 39.46 6.43 o -5 3 3 2136.71 2161.33 124.23 o -4 3 3 2254.53 2265.54 118.61 o -3 3 3 1219.61 1220.72 63.87 o -2 3 3 489.19 470.30 23.26 o -1 3 3 1532.01 1564.82 77.03 o 0 3 3 2896.97 2926.59 129.20 o 1 3 3 220.71 192.64 10.95 o 2 3 3 677.00 662.49 30.44 o 3 3 3 931.65 1004.39 44.28 o 4 3 3 692.57 819.90 36.53 o 5 3 3 1235.40 1356.48 62.68 o 6 3 3 428.49 493.33 23.32 o 7 3 3 596.06 728.36 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