#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/59/2205984.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_2205984_Fobs loop_ _publ_author_name 'Berggren, Gustav' 'Anderlund, Magnus F.' 'Magnuson, Ann' '\%Akermark, Bj\"orn' 'Eriksson, Lars' _publ_section_title ; Sodium [1,2-bis(2-methyl-2-oxopropanamido)benzene](tetrahydrofuran)manganese(III) methanol solvate ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1169 _journal_page_last m1171 _journal_volume 61 _journal_year 2005 _space_group_IT_number 78 _symmetry_space_group_name_Hall 'P 4cw' _symmetry_space_group_name_H-M 'P 43' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 10.8281 _cell_length_b 10.8281 _cell_length_c 19.0434 _exptl_crystal_F_000 960.00 _reflns_d_resolution_high 0.8131 _[local]_cod_data_source_file is6072Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' M3G3 STOE IPDS measurement' _shelx_refln_list_code 4 _shelx_f_calc_maximum 145.18 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x, z-1/4' '-x, -y, z+1/2' 'y, -x, z+1/4' 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 0 1 -23 58.21 32.97 14.06 o 1 1 -23 72.34 51.49 13.55 o -1 2 -23 152.93 164.82 25.27 o 0 2 -23 23.78 11.16 33.48 o 0 1 -22 191.57 186.97 13.88 o 1 1 -22 32.46 39.41 12.61 o -1 2 -22 204.42 201.01 14.80 o 0 2 -22 72.87 69.83 14.10 o 1 2 -22 1.90 5.72 11.88 o 2 2 -22 24.48 24.01 14.68 o -2 3 -22 29.19 15.76 15.75 o -1 3 -22 148.59 144.51 15.74 o 0 3 -22 21.33 7.93 14.45 o 1 3 -22 61.91 61.40 13.42 o 2 3 -22 1.84 -0.18 15.34 o 3 3 -22 109.47 112.46 29.16 o -1 4 -22 2.82 23.06 19.39 o 0 4 -22 230.27 247.33 21.86 o 1 4 -22 13.49 12.53 24.12 o 0 1 -21 42.74 35.68 11.77 o 1 1 -21 80.56 85.25 12.78 o -1 2 -21 124.11 135.88 15.22 o 0 2 -21 322.85 341.92 16.06 o 1 2 -21 108.21 110.88 12.87 o 2 2 -21 28.44 39.55 13.10 o -2 3 -21 186.73 180.80 13.54 o -1 3 -21 109.78 120.80 16.13 o 0 3 -21 6.65 1.31 16.12 o 1 3 -21 74.50 67.22 17.33 o 2 3 -21 21.41 6.74 15.47 o 3 3 -21 201.00 210.08 16.87 o -3 4 -21 106.89 108.73 24.36 o -2 4 -21 121.74 116.21 19.12 o -1 4 -21 143.64 122.88 19.04 o 0 4 -21 179.13 184.70 14.95 o 1 4 -21 13.41 19.80 16.87 o 2 4 -21 25.26 25.89 18.05 o 3 4 -21 46.49 34.03 15.78 o 4 4 -21 84.13 83.52 41.64 o -3 5 -21 48.68 39.64 35.58 o -2 5 -21 76.18 63.21 18.58 o -1 5 -21 124.12 118.12 16.88 o 0 5 -21 6.33 16.62 17.05 o 1 5 -21 12.82 4.27 25.94 o 2 5 -21 19.59 27.99 21.43 o 0 0 -20 1175.49 1328.00 157.93 o 0 1 -20 3.67 7.11 11.24 o 1 1 -20 245.09 293.32 12.30 o -1 2 -20 0.89 9.64 11.79 o 0 2 -20 47.18 76.27 10.94 o 1 2 -20 194.10 205.45 13.25 o 2 2 -20 31.94 31.80 12.72 o -2 3 -20 19.81 28.39 15.65 o -1 3 -20 18.42 24.43 14.61 o 0 3 -20 121.89 126.16 12.38 o 1 3 -20 73.59 69.16 14.63 o 2 3 -20 54.06 66.45 18.45 o 3 3 -20 212.03 220.66 18.95 o -3 4 -20 8.53 7.17 18.97 o -2 4 -20 58.99 44.04 17.59 o -1 4 -20 53.66 63.64 18.61 o 0 4 -20 3.91 3.18 15.66 o 1 4 -20 342.84 372.56 19.55 o 2 4 -20 13.53 26.74 19.75 o 3 4 -20 129.24 152.19 19.36 o 4 4 -20 167.64 136.84 17.85 o -4 5 -20 18.80 -10.81 21.89 o -3 5 -20 231.07 239.59 36.64 o -2 5 -20 33.99 7.71 16.15 o -1 5 -20 39.67 23.99 15.67 o 0 5 -20 301.96 352.78 28.63 o 1 5 -20 19.57 23.07 18.69 o 2 5 -20 237.37 248.66 25.31 o 3 5 -20 36.95 30.45 16.67 o 4 5 -20 12.82 -3.22 25.59 o -3 6 -20 27.10 16.45 22.52 o -2 6 -20 119.74 137.97 27.94 o -1 6 -20 35.10 35.36 18.63 o 0 6 -20 14.49 9.10 20.21 o 1 6 -20 128.49 134.82 29.49 o 2 6 -20 40.98 26.43 24.37 o 3 6 -20 13.61 26.01 29.06 o 0 1 -19 367.27 387.43 12.86 o 1 1 -19 131.88 117.82 12.52 o -1 2 -19 180.34 186.83 11.45 o 0 2 -19 331.83 348.75 18.38 o 1 2 -19 416.44 426.33 16.28 o 2 2 -19 164.58 173.19 14.30 o -2 3 -19 76.11 72.57 15.09 o -1 3 -19 69.27 78.53 15.30 o 0 3 -19 396.56 444.35 22.60 o 1 3 -19 8.95 11.62 14.33 o 2 3 -19 161.60 184.09 14.20 o 3 3 -19 250.33 237.58 16.25 o -3 4 -19 184.48 194.75 17.80 o -2 4 -19 145.57 137.72 15.42 o -1 4 -19 269.54 266.04 16.65 o 0 4 -19 97.47 107.56 14.76 o 1 4 -19 167.90 174.11 15.01 o 2 4 -19 265.18 260.27 15.01 o 3 4 -19 227.53 244.59 17.93 o 4 4 -19 55.54 71.70 21.60 o -4 5 -19 95.66 84.14 26.83 o -3 5 -19 35.32 32.02 18.95 o -2 5 -19 66.87 80.52 18.92 o -1 5 -19 124.31 155.02 17.40 o 0 5 -19 26.00 29.19 22.04 o 1 5 -19 97.92 114.21 20.91 o 2 5 -19 50.22 77.12 19.00 o 3 5 -19 199.12 188.80 20.81 o 4 5 -19 155.89 183.12 18.39 o 5 5 -19 44.56 45.35 24.47 o -4 6 -19 17.17 30.46 23.03 o -3 6 -19 37.85 35.68 23.89 o -2 6 -19 136.76 152.56 16.26 o -1 6 -19 48.78 43.79 17.33 o 0 6 -19 72.91 91.65 18.81 o 1 6 -19 86.18 73.01 18.79 o 2 6 -19 37.26 29.53 18.76 o 3 6 -19 116.67 99.87 21.44 o 4 6 -19 54.60 50.15 21.40 o -3 7 -19 166.28 179.07 20.75 o -2 7 -19 121.22 133.52 18.71 o -1 7 -19 162.71 133.28 18.83 o 0 7 -19 64.85 53.94 16.83 o 1 7 -19 55.58 35.58 18.58 o 2 7 -19 68.12 82.05 23.77 o 3 7 -19 158.90 137.73 29.18 o 0 1 -18 1032.53 1047.59 41.41 o 1 1 -18 93.27 92.03 10.15 o -1 2 -18 29.35 35.04 11.37 o 0 2 -18 187.78 203.32 12.55 o 1 2 -18 60.10 76.34 15.44 o 2 2 -18 189.91 219.27 16.08 o -2 3 -18 208.94 232.65 16.03 o -1 3 -18 63.32 68.02 13.92 o 0 3 -18 134.55 156.45 15.09 o 1 3 -18 164.06 165.74 15.68 o 2 3 -18 9.69 13.76 14.31 o 3 3 -18 5.59 12.51 15.76 o -3 4 -18 411.16 416.94 20.17 o -2 4 -18 2.97 -4.09 16.21 o -1 4 -18 0.35 6.91 14.05 o 0 4 -18 471.99 493.61 18.53 o 1 4 -18 22.21 15.11 15.64 o 2 4 -18 126.46 160.76 17.11 o 3 4 -18 464.79 493.15 20.32 o 4 4 -18 150.33 149.34 18.21 o -4 5 -18 359.15 339.01 20.19 o -3 5 -18 149.17 110.62 18.64 o -2 5 -18 301.22 305.13 18.73 o -1 5 -18 116.14 118.94 16.26 o 0 5 -18 122.29 130.23 17.93 o 1 5 -18 435.80 470.38 22.41 o 2 5 -18 110.20 113.59 15.89 o 3 5 -18 153.92 163.92 14.69 o 4 5 -18 42.84 57.15 22.06 o 5 5 -18 19.64 0.76 20.42 o -5 6 -18 152.83 166.91 21.20 o -4 6 -18 0.11 22.50 18.26 o -3 6 -18 287.48 285.91 25.77 o -2 6 -18 30.51 32.88 17.01 o -1 6 -18 50.25 32.39 14.97 o 0 6 -18 52.71 50.29 21.32 o 1 6 -18 4.09 -4.62 16.79 o 2 6 -18 357.73 386.03 27.73 o 3 6 -18 35.14 11.62 20.91 o 4 6 -18 37.09 33.57 19.83 o 5 6 -18 25.59 33.91 19.07 o -4 7 -18 507.47 560.19 50.20 o -3 7 -18 16.14 13.54 23.85 o -2 7 -18 124.62 111.38 16.45 o -1 7 -18 24.96 33.79 14.74 o 0 7 -18 17.42 16.90 16.71 o 1 7 -18 123.29 107.03 21.32 o 2 7 -18 128.69 120.80 24.54 o 3 7 -18 67.36 58.92 20.72 o 4 7 -18 70.47 74.01 22.82 o -2 8 -18 213.87 200.70 19.24 o -1 8 -18 6.54 3.74 19.70 o 0 8 -18 46.17 34.08 23.18 o 1 8 -18 158.04 216.89 33.27 o 2 8 -18 6.83 1.42 21.41 o 0 1 -17 57.68 64.72 9.72 o 1 1 -17 432.75 443.57 20.38 o -1 2 -17 258.21 252.36 11.67 o 0 2 -17 694.23 718.38 28.17 o 1 2 -17 43.35 48.53 12.96 o 2 2 -17 464.20 546.47 18.10 o -2 3 -17 473.50 458.15 14.34 o -1 3 -17 524.47 565.52 17.44 o 0 3 -17 378.41 388.51 16.36 o 1 3 -17 287.60 309.67 14.04 o 2 3 -17 314.06 327.83 15.50 o 3 3 -17 98.25 130.08 15.32 o -3 4 -17 345.59 362.68 17.99 o -2 4 -17 324.83 360.47 18.71 o -1 4 -17 59.41 82.99 15.42 o 0 4 -17 129.86 146.06 17.01 o 1 4 -17 88.38 101.67 17.46 o 2 4 -17 103.55 104.01 13.49 o 3 4 -17 368.87 386.97 16.59 o 4 4 -17 14.87 15.11 16.35 o -4 5 -17 36.93 55.21 17.44 o -3 5 -17 45.63 30.46 14.93 o -2 5 -17 0.44 -7.03 15.68 o -1 5 -17 223.98 241.73 29.58 o 0 5 -17 159.87 172.47 20.23 o 1 5 -17 186.39 196.10 16.96 o 2 5 -17 26.06 13.38 18.14 o 3 5 -17 41.71 47.28 18.64 o 4 5 -17 124.91 125.10 17.23 o 5 5 -17 247.61 262.79 19.04 o -5 6 -17 96.10 80.48 21.50 o -4 6 -17 53.74 48.74 19.11 o -3 6 -17 111.13 112.14 15.98 o -2 6 -17 50.19 26.71 13.77 o -1 6 -17 108.04 117.93 14.58 o 0 6 -17 42.85 54.70 20.02 o 1 6 -17 51.88 61.52 15.73 o 2 6 -17 13.85 2.73 15.76 o 3 6 -17 286.30 332.49 19.63 o 4 6 -17 327.71 369.89 20.64 o 5 6 -17 59.07 52.72 22.00 o 6 6 -17 101.60 97.79 20.88 o -5 7 -17 193.39 160.85 19.93 o -4 7 -17 155.97 139.53 19.48 o -3 7 -17 35.27 13.44 21.14 o -2 7 -17 198.27 206.84 18.12 o -1 7 -17 111.45 143.82 15.98 o 0 7 -17 243.35 280.49 19.25 o 1 7 -17 41.67 65.64 20.21 o 2 7 -17 323.30 369.70 22.13 o 3 7 -17 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13.88 o -2 4 -15 501.75 475.48 17.83 o -1 4 -15 202.76 212.83 17.06 o 0 4 -15 413.28 410.25 17.04 o 1 4 -15 0.03 4.62 13.90 o 2 4 -15 191.95 168.58 15.15 o 3 4 -15 148.74 142.08 16.62 o 4 4 -15 107.47 120.75 13.52 o -4 5 -15 8.69 -3.60 15.97 o -3 5 -15 31.95 46.55 13.86 o -2 5 -15 514.89 495.13 22.28 o -1 5 -15 229.90 246.05 19.05 o 0 5 -15 791.09 806.86 49.86 o 1 5 -15 70.51 36.05 15.96 o 2 5 -15 126.17 128.89 13.10 o 3 5 -15 15.08 30.15 13.71 o 4 5 -15 65.46 80.51 14.86 o 5 5 -15 220.24 271.67 17.40 o -5 6 -15 305.37 311.31 19.64 o -4 6 -15 218.78 246.67 19.26 o -3 6 -15 163.84 166.17 15.62 o -2 6 -15 139.28 152.50 17.00 o -1 6 -15 33.00 40.99 18.49 o 0 6 -15 4.65 5.32 13.33 o 1 6 -15 210.88 230.58 15.58 o 2 6 -15 48.48 42.72 16.39 o 3 6 -15 45.31 67.34 15.58 o 4 6 -15 354.17 385.18 24.22 o 5 6 -15 403.57 415.33 18.07 o 6 6 -15 211.78 193.11 18.69 o -6 7 -15 287.23 275.17 25.44 o -5 7 -15 251.83 296.08 19.70 o -4 7 -15 141.71 143.36 18.38 o -3 7 -15 16.94 1.25 14.43 o -2 7 -15 177.55 139.38 18.11 o -1 7 -15 188.97 228.88 25.11 o 0 7 -15 262.88 289.84 17.24 o 1 7 -15 524.40 510.19 39.34 o 2 7 -15 84.22 72.35 18.12 o 3 7 -15 199.63 217.94 18.28 o 4 7 -15 150.72 133.59 17.45 o 5 7 -15 259.81 297.76 20.12 o 6 7 -15 100.60 103.07 22.22 o 7 7 -15 8.27 -6.06 21.26 o -6 8 -15 101.55 100.70 24.76 o -5 8 -15 167.08 189.37 24.36 o -4 8 -15 185.63 128.89 21.39 o -3 8 -15 10.57 8.36 18.89 o -2 8 -15 113.60 118.19 16.59 o -1 8 -15 556.89 580.81 28.34 o 0 8 -15 240.14 243.74 15.53 o 1 8 -15 43.20 42.92 17.93 o 2 8 -15 207.65 223.52 21.08 o 3 8 -15 70.98 82.07 24.16 o 4 8 -15 208.39 215.95 19.38 o 5 8 -15 76.95 57.43 19.41 o 6 8 -15 82.59 93.34 24.95 o -4 9 -15 157.77 162.30 24.43 o -3 9 -15 120.30 132.13 17.73 o -2 9 -15 100.07 92.01 17.49 o -1 9 -15 234.97 196.91 16.63 o 0 9 -15 186.82 227.49 19.12 o 1 9 -15 21.76 8.04 18.83 o 2 9 -15 74.90 72.17 24.41 o 3 9 -15 19.01 31.55 18.57 o 4 9 -15 137.64 117.97 20.53 o -1 10 -15 79.57 76.93 19.78 o 0 10 -15 49.91 35.47 24.49 o 1 10 -15 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