#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2214551.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_2214551_Fobs loop_ _publ_author_name 'Neuba, Adam' 'Seewald, Oliver' 'Fl\"orke, Ulrich' 'Henkel, Gerald' _publ_section_title ; Di-\m-oxido-bis{[1,3-bis(tetramethylguanidino)propane-\k^2^N,N']bromidomanganese(III)} ; _journal_coeditor_code BT2430 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2099 _journal_page_last m2100 _journal_volume 63 _journal_year 2007 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.030 _cell_angle_gamma 90.000 _cell_length_a 19.5921 _cell_length_b 9.2077 _cell_length_c 19.7673 _exptl_crystal_F_000 1744.00 _reflns_d_resolution_high 0.7600 _[local]_cod_data_source_file bt2430Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C26 H60 Br2 Mn2 N12 O2 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 437.99 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 38307.19 45299.12 1182.64 o 4 0 0 171990.05 179166.63 4619.45 o 6 0 0 34913.38 37076.82 968.54 o 8 0 0 3994.13 5142.73 187.56 o 10 0 0 6416.40 5443.73 169.73 o 12 0 0 3964.70 3378.67 124.36 o 14 0 0 4364.37 4379.85 156.47 o 16 0 0 3498.72 3436.60 205.61 o 18 0 0 3986.54 4213.19 231.15 o 20 0 0 589.10 638.21 116.20 o 22 0 0 4649.51 4179.44 356.42 o 24 0 0 4534.65 4852.91 400.47 o 3 1 0 28857.53 32496.68 1029.20 o 5 1 0 16778.74 17906.02 337.43 o 7 1 0 83715.73 88095.02 1615.86 o 9 1 0 58.56 75.10 24.30 o 11 1 0 47574.54 48829.52 909.70 o 13 1 0 2437.24 2353.36 80.12 o 15 1 0 4978.86 4588.89 153.48 o 17 1 0 7464.22 6830.59 209.15 o 19 1 0 10.18 87.94 61.64 o 21 1 0 8239.44 7405.50 336.65 o 23 1 0 1100.10 1288.33 222.76 o 25 1 0 1861.99 2117.67 197.10 o 0 2 0 712.95 1152.89 81.04 o 2 2 0 5203.59 6236.85 176.95 o 4 2 0 150682.38 166489.83 3333.75 o 6 2 0 703.30 813.53 37.37 o 8 2 0 56015.83 57644.39 1065.65 o 10 2 0 25007.78 25092.62 478.89 o 12 2 0 8348.14 7488.99 164.09 o 14 2 0 56484.47 54593.93 1115.96 o 16 2 0 17255.47 16635.13 417.99 o 18 2 0 2699.82 2365.80 114.01 o 20 2 0 9936.35 8860.62 400.15 o 22 2 0 1609.37 1507.66 159.02 o 24 2 0 1155.68 1065.35 151.12 o 1 3 0 33939.04 36937.40 685.07 o 3 3 0 29122.40 30512.95 805.73 o 5 3 0 71.75 153.01 24.34 o 7 3 0 19975.06 21228.21 443.92 o 9 3 0 1704.86 1957.59 63.95 o 11 3 0 8972.39 8175.51 177.86 o 13 3 0 11766.51 11176.08 235.90 o 15 3 0 3420.12 3477.31 132.38 o 17 3 0 9630.26 8980.41 293.25 o 19 3 0 67.31 -30.54 59.69 o 21 3 0 2412.09 2711.36 201.65 o 23 3 0 1747.97 1809.72 175.81 o 0 4 0 60481.59 63920.11 1669.44 o 2 4 0 13394.42 14525.44 284.49 o 4 4 0 37971.13 39576.09 812.57 o 6 4 0 58395.73 62164.61 1151.56 o 8 4 0 829.87 985.06 54.92 o 10 4 0 4658.01 4139.91 156.16 o 12 4 0 679.17 597.87 50.29 o 14 4 0 473.31 455.34 51.50 o 16 4 0 1341.58 1269.69 89.05 o 18 4 0 4667.54 4302.84 187.51 o 20 4 0 31.47 55.65 80.22 o 22 4 0 5980.77 6091.11 454.66 o 24 4 0 4264.44 4195.75 564.88 o 1 5 0 19004.15 19241.84 373.43 o 3 5 0 70894.94 74881.06 1384.52 o 5 5 0 51.35 47.47 28.32 o 7 5 0 23969.79 23750.10 503.49 o 9 5 0 4853.89 4713.48 145.58 o 11 5 0 7911.50 7759.51 303.41 o 13 5 0 4472.85 4455.25 137.54 o 15 5 0 2321.90 2258.03 113.51 o 17 5 0 1825.05 1809.74 109.21 o 19 5 0 2.34 47.29 81.29 o 21 5 0 1921.48 1877.92 325.88 o 23 5 0 1221.29 1528.05 346.68 o 0 6 0 6333.35 5852.76 239.59 o 2 6 0 2863.50 3237.94 93.21 o 4 6 0 12193.19 11891.23 247.53 o 6 6 0 8306.01 8213.19 185.03 o 8 6 0 46429.94 45485.39 859.68 o 10 6 0 25081.30 24305.71 478.85 o 12 6 0 6684.43 6095.93 156.40 o 14 6 0 23487.12 24097.51 683.09 o 16 6 0 5387.52 5697.91 194.99 o 18 6 0 6358.59 6727.11 223.57 o 20 6 0 8112.22 8974.65 455.15 o 22 6 0 1117.55 1314.87 237.07 o 1 7 0 4560.73 4225.58 115.51 o 3 7 0 7268.83 7036.79 165.01 o 5 7 0 90.09 159.07 44.77 o 7 7 0 27661.39 26711.99 523.55 o 9 7 0 3536.53 3197.04 203.42 o 11 7 0 15325.50 14774.92 345.54 o 13 7 0 4707.63 4528.61 150.13 o 15 7 0 1660.44 2160.50 169.05 o 17 7 0 5615.36 5518.14 232.46 o 19 7 0 43.23 185.72 156.49 o 21 7 0 3344.04 3868.28 378.75 o 0 8 0 48189.56 46176.43 1542.12 o 2 8 0 3235.47 3202.96 149.36 o 4 8 0 16541.44 15115.10 398.18 o 6 8 0 19198.88 17219.62 393.22 o 8 8 0 3453.99 3384.89 192.63 o 10 8 0 157.39 235.93 47.54 o 12 8 0 708.29 713.04 78.46 o 14 8 0 754.05 792.46 98.53 o 16 8 0 346.46 462.88 104.30 o 18 8 0 916.82 1092.53 154.75 o 1 9 0 996.66 1072.00 98.70 o 3 9 0 7462.18 7223.10 234.64 o 5 9 0 342.14 338.72 78.97 o 7 9 0 5321.47 5352.26 195.60 o 9 9 0 553.44 582.87 88.84 o 11 9 0 2863.65 2926.66 149.71 o 13 9 0 1534.32 1759.97 125.00 o 15 9 0 253.49 534.23 184.71 o 17 9 0 2030.71 2471.92 217.74 o 0 10 0 616.04 1044.18 147.33 o 2 10 0 171.34 275.74 82.82 o 4 10 0 3124.69 2877.90 151.68 o 6 10 0 32.47 110.61 79.68 o 8 10 0 7741.62 7628.68 254.06 o 10 10 0 4869.10 5067.10 219.76 o 12 10 0 210.54 252.64 88.63 o 14 10 0 4252.50 4453.21 232.99 o 1 11 0 1824.40 1789.10 133.28 o 3 11 0 1461.81 1499.10 125.02 o 5 11 0 1200.52 1447.10 126.34 o 7 11 0 2180.23 2310.43 149.93 o 9 11 0 749.71 997.19 112.88 o 0 12 0 7180.16 7218.38 737.91 o 2 12 0 2602.30 2335.39 156.18 o -25 1 1 71.87 -6.20 112.35 o -23 1 1 1844.17 2086.14 184.10 o -21 1 1 2856.14 2929.18 204.06 o -19 1 1 314.86 283.90 69.27 o -17 1 1 764.76 713.63 72.59 o -15 1 1 18152.17 16186.66 357.46 o -13 1 1 18688.17 17413.62 342.70 o -11 1 1 497.69 758.15 45.47 o -9 1 1 9.48 51.93 25.49 o -7 1 1 9138.55 9171.34 182.87 o -5 1 1 9312.70 9723.88 207.30 o -3 1 1 22315.14 23635.39 619.26 o -1 1 1 50515.63 57003.71 1146.49 o 1 1 1 114705.82 121801.67 2225.99 o 3 1 1 6033.52 7348.72 248.98 o 5 1 1 5566.92 6775.80 135.55 o 7 1 1 11478.00 11691.05 229.92 o 9 1 1 157.95 115.72 23.39 o 11 1 1 618.95 875.72 48.68 o 13 1 1 10807.35 10766.27 281.98 o 15 1 1 15075.49 13460.73 401.98 o 17 1 1 7253.22 6498.97 203.61 o 19 1 1 71.88 14.10 59.36 o 21 1 1 2278.62 2340.78 129.23 o 23 1 1 3238.43 3585.31 237.28 o 25 1 1 135.77 71.35 243.77 o -24 2 1 0.67 70.88 168.37 o -22 2 1 363.87 428.19 118.94 o -20 2 1 119.62 177.28 98.56 o -18 2 1 1.45 -4.86 58.62 o -16 2 1 25.14 47.30 50.31 o -14 2 1 34.56 94.14 35.01 o -12 2 1 2268.09 2573.61 78.86 o -10 2 1 140.53 163.15 31.53 o -8 2 1 169.94 195.46 28.44 o -6 2 1 7059.49 8474.81 294.51 o -4 2 1 10706.33 12552.28 241.64 o -2 2 1 1765.28 1856.60 57.27 o 0 2 1 644.16 942.68 33.00 o 2 2 1 10823.37 11915.63 227.19 o 4 2 1 10453.95 11562.21 386.89 o 6 2 1 2272.00 2467.27 68.04 o 8 2 1 26719.52 29115.25 547.09 o 10 2 1 1212.82 1396.55 60.55 o 12 2 1 3978.76 3724.23 97.55 o 14 2 1 1752.21 1822.66 104.61 o 16 2 1 775.14 830.74 76.17 o 18 2 1 150.42 183.17 70.28 o 20 2 1 4.40 -21.22 60.24 o 22 2 1 288.67 338.54 115.10 o 24 2 1 435.72 381.28 123.63 o -23 3 1 735.40 902.31 149.30 o -21 3 1 3844.65 4076.41 244.99 o -19 3 1 2918.58 3045.00 155.85 o -17 3 1 513.77 442.95 67.28 o -15 3 1 5388.09 5285.97 278.82 o -13 3 1 12758.30 12117.92 302.89 o -11 3 1 1470.41 1602.54 64.16 o -9 3 1 11031.11 9748.97 330.41 o -7 3 1 25963.08 28776.22 543.02 o -5 3 1 1691.53 1753.58 103.52 o -3 3 1 4863.02 5387.03 126.21 o -1 3 1 33809.27 37217.41 690.83 o 1 3 1 36226.38 40171.69 817.37 o 3 3 1 7779.83 8679.79 173.79 o 5 3 1 9011.71 9810.07 215.04 o 7 3 1 34278.07 36509.78 1181.16 o 9 3 1 8020.24 7864.77 166.98 o 11 3 1 59.95 120.24 34.04 o 13 3 1 15554.56 14168.18 289.06 o 15 3 1 10160.43 9386.19 364.10 o 17 3 1 799.03 959.00 83.47 o 19 3 1 2467.24 2583.65 128.07 o 21 3 1 1007.48 1104.32 129.49 o 23 3 1 521.48 438.13 128.66 o -24 4 1 302.04 193.29 126.87 o -22 4 1 224.32 444.40 123.31 o -20 4 1 36.48 80.34 101.65 o -18 4 1 1332.41 1262.59 136.61 o -16 4 1 938.14 785.15 88.15 o -14 4 1 1419.98 1537.63 72.89 o -12 4 1 1019.43 1004.79 80.20 o -10 4 1 1919.78 2338.34 85.77 o -8 4 1 6443.57 6935.36 154.69 o -6 4 1 162.77 161.65 36.31 o -4 4 1 127.21 70.40 28.21 o -2 4 1 1168.24 1476.69 52.45 o 0 4 1 10869.94 12220.69 242.13 o 2 4 1 2599.36 2742.90 82.33 o 4 4 1 816.89 1115.78 53.73 o 6 4 1 23.32 45.16 28.02 o 8 4 1 3945.90 4329.27 133.67 o 10 4 1 3416.13 3424.76 203.48 o 12 4 1 5376.56 5017.44 141.81 o 14 4 1 1621.87 1590.10 78.86 o 16 4 1 801.63 815.65 79.42 o 18 4 1 6.26 32.69 60.30 o 20 4 1 462.93 603.38 111.57 o 22 4 1 64.53 86.61 114.06 o 24 4 1 11.03 23.48 125.62 o -23 5 1 2642.80 2897.05 229.35 o -21 5 1 1017.94 854.40 365.76 o -19 5 1 1244.36 1384.40 122.49 o -17 5 1 154.00 174.35 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