#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/24/2232491.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_2232491_Fobs loop_ _publ_author_name 'Chygorin, Eduard N.' 'Petrusenko, Svitlana R.' 'Kokozay, Volodymyr N.' 'Smal, Yuri O.' 'Omelchenko, Irina V.' 'Shishkin, Oleg V.' _publ_section_title ; Hexakis(dimethylformamide-\kO)manganese(II) \m-oxido-bis[trichloridoferrate(III)] ; _journal_coeditor_code WM2531 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1563 _journal_page_last m1564 _journal_volume 67 _journal_year 2011 _space_group_IT_number 148 _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 14.0171 _cell_length_b 14.0171 _cell_length_c 15.3966 _exptl_crystal_F_000 1281.00 _reflns_d_resolution_high 0.7108 _[local]_cod_data_source_file wm2531Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' koko384abs in R-3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 332.52 _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-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 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 4 0 232.60 236.63 44.66 o -4 5 0 4766.94 5824.69 248.71 o -1 5 0 26356.77 29301.29 432.83 o -3 6 0 10972.46 11688.60 284.33 o 0 6 0 54837.47 60245.15 895.96 o -5 7 0 31687.32 34412.73 513.11 o -2 7 0 90869.56 95510.32 769.64 o -7 8 0 29184.93 30747.87 546.55 o -4 8 0 43684.86 46633.46 556.13 o -1 8 0 53762.24 56690.63 744.61 o -6 9 0 3561.54 3455.12 163.75 o -3 9 0 40591.53 43088.21 679.19 o 0 9 0 3020.26 3041.73 243.97 o -8 10 0 6394.24 6444.40 277.66 o -5 10 0 12334.63 12223.60 327.23 o -2 10 0 2689.21 2571.26 180.35 o -10 11 0 2645.37 2575.08 189.93 o -7 11 0 17746.12 18385.42 424.98 o -4 11 0 2135.79 2088.57 130.82 o -1 11 0 1246.54 1279.59 173.43 o -9 12 0 9227.13 9681.00 331.02 o -6 12 0 9097.55 9218.13 283.39 o -3 12 0 7563.27 7211.23 333.42 o 0 12 0 6850.90 7124.50 429.71 o -11 13 0 11193.86 11383.38 442.57 o -8 13 0 28283.68 28641.78 621.62 o -5 13 0 1931.67 1781.22 132.17 o -2 13 0 10156.47 10022.50 524.17 o -13 14 0 1315.68 1408.72 215.98 o -10 14 0 12942.57 13562.10 434.51 o -7 14 0 2676.99 2807.94 169.97 o -4 14 0 7296.45 6991.87 310.34 o -1 14 0 12924.25 13727.53 637.66 o -12 15 0 515.36 597.77 98.26 o -9 15 0 5201.34 5151.96 248.28 o -6 15 0 2239.71 2100.62 158.00 o -3 15 0 22412.38 22393.42 837.28 o 0 15 0 544.31 489.47 174.92 o -14 16 0 845.50 993.60 200.02 o -11 16 0 5083.22 4918.26 278.82 o -8 16 0 1970.06 1856.37 149.53 o -5 16 0 5960.57 5789.66 303.24 o -2 16 0 3131.65 2860.08 477.61 o -16 17 0 2536.17 2267.62 459.29 o -13 17 0 237.55 279.44 91.06 o -10 17 0 1600.90 1472.53 162.53 o -7 17 0 189.31 100.17 37.54 o -4 17 0 3891.27 3573.82 296.82 o -1 17 0 246.02 0.00 148.19 o -15 18 0 2963.89 2974.49 515.14 o -12 18 0 1694.53 1816.79 185.46 o -9 18 0 1287.47 1327.92 157.80 o -6 18 0 1169.98 1166.58 175.56 o -3 18 0 233.24 94.32 100.82 o -14 19 0 1097.91 1232.54 259.78 o -11 19 0 5066.65 5187.88 327.99 o -8 19 0 1310.12 1422.16 191.23 o -5 19 0 316.05 540.33 172.07 o 0 2 1 155.16 150.69 33.61 o -5 3 1 3782.00 3716.72 143.84 o 1 3 1 48215.54 55884.48 785.78 o -7 4 1 132.74 92.74 33.24 o -4 4 1 26820.92 31813.85 638.21 o -1 4 1 11775.93 13876.86 226.43 o 2 4 1 1227.20 1102.27 142.11 o -9 5 1 204.19 188.89 42.46 o -6 5 1 24443.23 27105.46 341.66 o 0 5 1 299.96 360.17 49.30 o 3 5 1 3886.46 3720.22 157.96 o -11 6 1 689.74 689.56 59.54 o -8 6 1 14480.37 14564.31 324.68 o -5 6 1 1394.71 1404.54 117.43 o -2 6 1 4552.92 5207.88 169.05 o 1 6 1 2704.79 2847.79 155.50 o 4 6 1 654.35 558.75 69.46 o -13 7 1 1197.82 1067.46 102.78 o -10 7 1 25.58 56.40 33.32 o -7 7 1 2678.09 2882.70 140.76 o -4 7 1 941.33 852.00 131.74 o -1 7 1 7925.88 8011.89 262.04 o 2 7 1 2600.38 2475.61 162.60 o -15 8 1 3723.47 3397.87 196.33 o -12 8 1 5039.89 4753.50 208.29 o -9 8 1 4526.12 4631.15 231.18 o -6 8 1 7976.52 8160.90 355.17 o -3 8 1 10234.93 10207.12 270.06 o 0 8 1 2350.20 2407.31 203.49 o 3 8 1 6596.36 6502.74 257.80 o 6 8 1 3260.83 3121.11 199.83 o -17 9 1 1545.83 1435.13 137.79 o -14 9 1 288.86 275.81 47.12 o -11 9 1 977.53 983.98 120.14 o -8 9 1 1109.84 1135.41 108.73 o -5 9 1 9748.63 9445.54 268.92 o -2 9 1 14702.17 15068.89 408.21 o 1 9 1 54.47 31.37 39.72 o 4 9 1 2681.78 2778.34 184.49 o 7 9 1 750.69 703.28 88.49 o -19 10 1 758.20 679.42 134.73 o -16 10 1 2518.54 2350.68 188.87 o -13 10 1 1230.12 1140.64 140.27 o -10 10 1 19054.27 19661.40 622.60 o -7 10 1 5888.91 5991.52 257.78 o -4 10 1 500.70 405.42 57.16 o -1 10 1 968.67 1056.80 158.03 o 2 10 1 1.04 0.00 55.24 o 5 10 1 133.29 142.94 45.44 o 8 10 1 184.30 96.78 41.85 o -18 11 1 0.68 0.35 29.75 o -15 11 1 1041.84 1050.25 125.28 o -12 11 1 213.77 270.94 101.48 o -9 11 1 2103.52 2281.13 177.15 o -6 11 1 200.26 150.34 58.34 o -3 11 1 3266.75 3213.39 211.36 o 0 11 1 6195.14 5874.60 390.03 o 3 11 1 1712.31 1697.94 153.28 o 6 11 1 4090.15 4023.14 233.38 o -17 12 1 26.74 112.57 93.14 o -14 12 1 1.99 116.05 92.51 o -11 12 1 89.52 19.21 57.26 o -8 12 1 2040.13 2061.10 148.78 o -5 12 1 3173.43 2936.19 162.96 o -2 12 1 146.77 120.62 72.92 o 1 12 1 38.10 0.00 198.87 o 4 12 1 19.75 35.84 38.54 o 7 12 1 353.95 286.19 89.41 o -19 13 1 2277.29 2184.94 298.42 o -16 13 1 970.24 949.77 202.24 o -13 13 1 86.92 35.89 37.87 o -10 13 1 8620.65 8887.83 332.38 o -7 13 1 755.21 670.75 81.08 o -4 13 1 3592.32 3384.06 209.14 o -1 13 1 341.46 473.85 116.00 o 2 13 1 4128.60 4092.13 302.13 o 5 13 1 802.66 696.49 172.70 o -18 14 1 2.10 0.00 80.70 o -15 14 1 5.37 0.00 59.91 o -12 14 1 1581.29 1499.66 165.66 o -9 14 1 5821.95 5767.83 276.51 o -6 14 1 333.17 252.16 50.32 o -3 14 1 1785.73 1859.06 238.66 o 0 14 1 290.84 260.72 88.97 o 3 14 1 1157.60 747.56 258.40 o -17 15 1 1504.34 1284.33 325.96 o -14 15 1 2745.13 2495.83 437.97 o -11 15 1 2764.06 2684.27 196.87 o -8 15 1 242.45 177.58 43.98 o -5 15 1 63.79 98.11 51.77 o -2 15 1 59.79 297.10 194.74 o 1 15 1 686.40 740.21 247.74 o -16 16 1 175.96 163.51 112.91 o -13 16 1 540.91 452.21 105.80 o -10 16 1 10.11 113.52 53.48 o -7 16 1 4223.16 3931.13 243.77 o -4 16 1 2491.64 2443.65 241.69 o -1 16 1 0.16 0.00 92.63 o -15 17 1 6.78 0.00 61.97 o -12 17 1 235.27 392.42 102.85 o -9 17 1 1080.26 1145.54 144.49 o -6 17 1 267.67 249.36 91.61 o -3 17 1 413.33 452.02 106.21 o 0 17 1 564.27 429.86 173.12 o -14 18 1 1610.89 1485.88 254.32 o -11 18 1 483.87 453.62 97.77 o -8 18 1 79.34 89.79 59.85 o -5 18 1 740.30 791.62 147.14 o -13 19 1 66.84 117.29 63.89 o -10 19 1 1.38 32.24 51.49 o -7 19 1 510.77 451.38 111.95 o -2 2 2 5201.66 5901.07 124.19 o 1 2 2 965.33 1115.25 86.91 o -4 3 2 16.85 51.74 21.87 o -1 3 2 99415.58 116509.38 1317.81 o 2 3 2 899.27 1122.12 64.41 o -6 4 2 24.40 69.43 35.93 o -3 4 2 82982.77 99793.74 2481.38 o 0 4 2 209.02 242.59 40.92 o 3 4 2 10622.12 10538.62 244.51 o -8 5 2 7137.91 7134.91 221.20 o -5 5 2 2032.64 2295.65 89.47 o -2 5 2 74651.70 87327.82 579.17 o 1 5 2 5794.59 6108.30 209.30 o 4 5 2 41170.14 44254.90 650.90 o -10 6 2 82.86 98.83 43.00 o -7 6 2 9464.84 9885.05 247.94 o -4 6 2 30477.70 33849.58 417.50 o -1 6 2 6424.53 7118.28 192.97 o 2 6 2 50470.99 51080.18 699.46 o 5 6 2 5577.11 5485.09 226.56 o -12 7 2 665.26 670.10 76.38 o -9 7 2 5141.00 4835.65 199.35 o -6 7 2 3130.00 3126.05 138.67 o -3 7 2 27.73 70.01 20.64 o 0 7 2 20.58 0.00 16.65 o 3 7 2 20638.59 20847.14 428.88 o 6 7 2 444.93 356.87 59.38 o -14 8 2 494.62 428.11 66.17 o -11 8 2 543.80 465.38 70.76 o -8 8 2 4800.73 4800.08 192.94 o -5 8 2 3351.11 3672.51 173.73 o -2 8 2 498.79 545.13 57.34 o 1 8 2 1345.68 1351.12 126.32 o 4 8 2 5.72 0.00 28.87 o 7 8 2 2476.46 2287.57 159.41 o -16 9 2 4519.66 4452.01 233.98 o -13 9 2 2.02 38.50 32.82 o -10 9 2 6519.39 6557.59 289.08 o -7 9 2 6.79 2.50 32.86 o -4 9 2 539.21 520.30 59.02 o -1 9 2 507.64 438.07 99.61 o 2 9 2 14.09 31.64 30.89 o 5 9 2 425.74 405.53 78.69 o 8 9 2 4262.73 4099.21 231.94 o -18 10 2 1586.12 1678.67 178.79 o -15 10 2 614.44 595.42 93.11 o -12 10 2 7212.16 6973.99 328.63 o -9 10 2 20533.38 21352.41 513.50 o -6 10 2 1025.94 1075.48 95.69 o -3 10 2 5196.45 5290.17 253.14 o 0 10 2 544.76 492.56 108.88 o 3 10 2 1705.07 1716.76 142.85 o 6 10 2 471.18 468.06 86.07 o 9 10 2 174.11 372.49 213.20 o -17 11 2 1253.26 1331.00 171.56 o -14 11 2 41.82 71.70 52.96 o -11 11 2 14988.56 15105.49 569.08 o -8 11 2 2904.01 2891.71 188.79 o -5 11 2 20069.14 19987.16 402.08 o -2 11 2 762.01 695.61 131.59 o 1 11 2 48.51 80.29 62.27 o 4 11 2 1858.31 1908.17 166.56 o 7 11 2 640.48 482.46 97.59 o -19 12 2 81.76 23.92 79.80 o -16 12 2 618.60 743.40 132.94 o -13 12 2 3470.84 3476.93 295.33 o -10 12 2 760.55 939.85 119.13 o -7 12 2 1319.98 1167.34 113.02 o -4 12 2 17970.30 17922.91 449.47 o -1 12 2 118.15 233.42 86.21 o 2 12 2 3528.65 3472.79 260.45 o 5 12 2 11.77 53.33 57.21 o -18 13 2 65.86 119.38 83.52 o -15 13 2 23.99 63.81 69.07 o -12 13 2 4.86 44.52 54.20 o -9 13 2 2686.09 2638.00 180.89 o -6 13 2 9400.66 9603.69 306.78 o -3 13 2 2106.50 1957.09 236.79 o 0 13 2 9168.87 9117.02 527.06 o 3 13 2 944.45 1050.30 187.31 o 6 13 2 3.03 0.00 88.94 o -17 14 2 242.12 142.78 164.41 o -14 14 2 2.77 64.26 55.55 o -11 14 2 245.81 284.64 87.20 o -8 14 2 11.18 41.03 32.50 o -5 14 2 1046.14 968.61 113.64 o -2 14 2 60.24 0.00 51.38 o 1 14 2 4781.73 4979.62 420.11 o 4 14 2 15.24 29.73 110.36 o -16 15 2 1830.13 1533.87 337.37 o -13 15 2 745.73 662.88 222.21 o -10 15 2 2.53 153.33 74.98 o -7 15 2 1344.69 1184.62 119.56 o -4 15 2 8.37 66.52 45.93 o -1 15 2 2577.65 2535.63 297.66 o 2 15 2 2.74 204.95 121.32 o -15 16 2 2.18 54.65 129.72 o -12 16 2 1082.23 1142.48 169.23 o -9 16 2 1093.82 1105.39 140.56 o -6 16 2 5.92 1.66 37.48 o -3 16 2 50.20 45.79 89.26 o 0 16 2 552.34 668.83 165.78 o -17 17 2 1170.14 1215.41 321.01 o -14 17 2 1603.24 1764.14 272.64 o -11 17 2 4320.04 4192.05 286.17 o -8 17 2 2.08 0.00 70.03 o -5 17 2 12.68 31.68 53.52 o -2 17 2 108.55 69.78 92.49 o -13 18 2 4358.07 4893.09 318.88 o -10 18 2 862.81 929.45 138.21 o -7 18 2 926.96 953.86 164.06 o -4 18 2 1781.49 1984.61 239.70 o -12 19 2 3848.71 3810.09 287.96 o -9 19 2 212.48 165.67 52.47 o -6 19 2 1654.12 1787.16 226.83 o 1 1 3 66628.00 74385.68 611.82 o -1 2 3 72671.45 84659.98 1330.27 o 2 2 3 1563.80 1751.97 59.68 o 0 3 3 2633.55 2997.43 161.70 o 3 3 3 6299.22 6610.70 144.32 o -5 4 3 1160.52 939.81 55.42 o -2 4 3 27162.56 30426.95 296.47 o 1 4 3 6401.48 6551.41 171.12 o 4 4 3 10899.52 10456.01 331.50 o -7 5 3 34050.71 33819.96 530.98 o -1 5 3 20710.08 22296.50 372.18 o 2 5 3 723.66 731.62 63.73 o 5 5 3 1984.98 1886.05 125.51 o -9 6 3 26000.97 25491.73 538.12 o -6 6 3 19335.77 20097.80 274.68 o -3 6 3 22694.48 24683.91 246.28 o 0 6 3 33700.93 36856.45 547.39 o 3 6 3 5697.33 6055.80 210.84 o 6 6 3 140.82 109.21 34.28 o -11 7 3 169.01 140.75 29.95 o -8 7 3 35471.05 35111.76 451.05 o -5 7 3 1006.32 1043.08 59.81 o -2 7 3 53139.27 55842.98 696.43 o 1 7 3 271.83 264.86 76.92 o 4 7 3 1750.15 1724.82 125.84 o 7 7 3 382.52 329.13 54.47 o -13 8 3 10.39 46.74 27.86 o -10 8 3 13222.62 13017.48 357.86 o -7 8 3 1555.37 1266.91 93.14 o -4 8 3 2571.82 2173.53 99.21 o -1 8 3 24001.40 24550.82 647.46 o 2 8 3 399.63 428.97 67.75 o 5 8 3 10497.61 10635.29 348.73 o 8 8 3 72.29 23.08 47.98 o -15 9 3 15.66 22.17 31.18 o -12 9 3 19.98 33.34 48.48 o -9 9 3 4306.18 4155.18 190.14 o -6 9 3 931.64 1014.46 95.72 o -3 9 3 11401.77 11281.13 421.28 o 0 9 3 777.85 863.47 143.74 o 3 9 3 29431.20 30322.01 572.74 o 6 9 3 9331.46 9456.31 434.14 o 9 9 3 1019.40 1208.40 232.66 o -17 10 3 659.07 775.05 113.20 o -14 10 3 7887.43 7822.05 318.21 o -11 10 3 689.23 661.16 90.05 o -8 10 3 4125.08 4337.70 217.77 o -5 10 3 1167.27 1168.46 93.99 o -2 10 3 1227.10 1293.59 171.84 o 1 10 3 9.69 9.87 46.54 o 4 10 3 17433.61 17834.69 517.23 o 7 10 3 215.27 181.63 46.01 o -19 11 3 890.46 1087.94 307.64 o -16 11 3 4702.28 4930.64 320.73 o -13 11 3 11988.29 12184.86 451.21 o -10 11 3 1391.77 1630.52 144.29 o -7 11 3 4370.44 4391.77 206.98 o -4 11 3 2852.60 2780.23 168.39 o -1 11 3 388.27 340.41 98.47 o 2 11 3 1355.97 1321.48 151.31 o 5 11 3 270.25 190.01 51.20 o 8 11 3 462.49 580.86 168.23 o -18 12 3 132.45 271.15 114.75 o -15 12 3 10848.50 11063.14 480.72 o -12 12 3 20.72 11.41 82.58 o -9 12 3 8071.97 8423.50 334.06 o -6 12 3 517.55 604.10 75.56 o -3 12 3 54.92 71.32 95.87 o 0 12 3 185.82 194.82 84.01 o 3 12 3 2650.30 2832.10 307.05 o 6 12 3 41.16 73.62 46.17 o -17 13 3 1904.04 1608.64 334.37 o -14 13 3 2301.23 2490.13 403.89 o -11 13 3 242.43 262.02 82.57 o -8 13 3 10253.30 10114.71 336.85 o -5 13 3 609.77 673.87 90.55 o -2 13 3 5705.35 5769.99 413.81 o 1 13 3 75.67 98.40 140.16 o 4 13 3 5.03 7.36 58.09 o -16 14 3 1011.10 952.51 270.56 o -13 14 3 32.24 0.00 93.24 o -10 14 3 9289.65 10136.69 454.54 o -7 14 3 5181.15 5015.27 232.90 o -4 14 3 11598.38 10604.68 467.96 o -1 14 3 2858.17 2719.80 305.71 o 2 14 3 75.83 0.00 126.87 o -18 15 3 36.08 0.00 125.07 o -15 15 3 508.71 422.20 173.87 o -12 15 3 448.39 417.74 104.42 o -9 15 3 4180.76 4134.09 261.16 o -6 15 3 887.21 835.63 131.52 o -3 15 3 7987.53 7753.59 519.63 o 0 15 3 408.68 256.36 73.71 o 3 15 3 1454.70 1311.20 375.06 o -17 16 3 63.94 181.97 113.21 o -14 16 3 516.18 719.30 188.87 o -11 16 3 58.92 228.71 79.91 o -5 16 3 2880.48 2840.00 259.74 o -2 16 3 3760.80 3865.57 414.85 o 1 16 3 428.39 438.31 172.82 o -16 17 3 943.39 908.22 282.87 o -13 17 3 1568.13 1982.84 229.30 o -10 17 3 323.31 428.26 99.53 o -7 17 3 10.89 1.86 48.61 o -4 17 3 926.56 1009.08 165.17 o -1 17 3 175.36 111.60 226.42 o -15 18 3 4079.87 4325.78 437.94 o -12 18 3 4.43 137.77 61.98 o -9 18 3 1273.14 1036.88 163.85 o -6 18 3 62.47 117.39 74.98 o -3 18 3 154.92 161.89 75.62 o -11 19 3 658.51 637.37 136.06 o -8 19 3 628.05 623.93 138.12 o -1 1 4 60377.80 63998.34 1281.33 o -3 2 4 14818.90 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