#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2218985.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_2218985_Fobs loop_ _publ_author_name 'Yang, Gui-Bin' 'Sun, Zhen-Hai' _publ_section_title ; Diazidobis{2-[3-(dimethylamino)propyliminomethyl]phenol}manganese(III) perchlorate ; _journal_coeditor_code EZ2129 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1080 _journal_volume 64 _journal_year 2008 _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 121.121 _cell_angle_gamma 90.000 _cell_length_a 16.8115 _cell_length_b 16.4456 _cell_length_c 12.9059 _exptl_crystal_F_000 1360.00 _reflns_d_resolution_high 0.8253 _[local]_cod_data_source_file ez2129Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' zlf-1 in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 270.46 _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 15095.13 14608.72 194.05 o 4 0 0 3193.18 2730.97 120.97 o 6 0 0 1789.76 1463.38 58.47 o 8 0 0 4229.19 4619.14 156.81 o 10 0 0 545.95 588.94 36.33 o 12 0 0 956.51 943.75 33.74 o 14 0 0 453.22 436.36 25.50 o 16 0 0 1552.20 1531.70 56.87 o 1 1 0 2953.00 2769.69 34.39 o 3 1 0 5329.45 5260.39 209.76 o 5 1 0 1605.18 1450.88 39.43 o 7 1 0 2835.35 2759.59 172.87 o 9 1 0 807.29 846.05 29.30 o 11 1 0 245.96 267.92 14.70 o 13 1 0 14.30 10.70 8.03 o 15 1 0 103.30 103.08 10.36 o 17 1 0 4.39 -0.12 6.20 o 0 2 0 55943.07 52012.29 340.67 o 2 2 0 124.94 190.69 6.24 o 4 2 0 22631.09 22464.95 351.83 o 6 2 0 5206.76 5744.92 218.35 o 8 2 0 2572.77 2939.72 111.43 o 10 2 0 1433.62 1343.23 62.15 o 12 2 0 1006.29 1019.74 34.31 o 14 2 0 25.11 7.67 12.98 o 16 2 0 590.45 634.28 33.20 o 1 3 0 5594.49 4811.04 175.55 o 3 3 0 51708.32 54434.62 518.94 o 5 3 0 8919.97 10390.95 271.02 o 7 3 0 1328.87 1155.82 52.80 o 9 3 0 0.62 13.06 6.22 o 11 3 0 401.12 458.74 23.99 o 13 3 0 266.15 266.32 18.82 o 15 3 0 263.27 262.82 21.61 o 17 3 0 11.50 3.87 9.10 o 0 4 0 7030.98 7967.90 189.54 o 2 4 0 4068.87 3656.66 139.37 o 4 4 0 12540.92 12843.35 300.00 o 6 4 0 8186.24 8060.01 275.50 o 8 4 0 10.84 38.87 8.06 o 10 4 0 826.55 863.43 41.19 o 12 4 0 836.54 871.33 47.72 o 14 4 0 253.09 256.38 20.94 o 16 4 0 1.96 11.91 11.35 o 1 5 0 2012.65 2050.89 173.74 o 3 5 0 207.09 250.86 10.94 o 5 5 0 4980.48 5075.91 213.25 o 7 5 0 67.73 119.26 10.78 o 9 5 0 434.16 413.85 18.71 o 11 5 0 87.11 65.92 15.98 o 13 5 0 298.00 292.72 20.21 o 15 5 0 57.63 55.58 12.55 o 0 6 0 500.15 254.89 11.13 o 2 6 0 181.31 398.73 16.00 o 4 6 0 7066.95 9022.75 286.84 o 6 6 0 7508.36 7766.69 296.51 o 8 6 0 405.77 405.62 23.31 o 10 6 0 740.90 799.26 42.97 o 12 6 0 496.56 485.26 27.30 o 14 6 0 713.35 725.13 32.79 o 16 6 0 216.80 200.38 28.56 o 1 7 0 2417.74 2353.54 68.07 o 3 7 0 70.33 84.90 8.71 o 5 7 0 579.64 491.31 19.62 o 7 7 0 53.83 61.82 9.94 o 9 7 0 1605.68 1671.40 78.86 o 11 7 0 41.05 27.08 9.71 o 13 7 0 142.31 150.24 17.75 o 15 7 0 45.79 38.93 13.99 o 0 8 0 2482.94 2082.21 86.88 o 2 8 0 451.68 356.65 15.15 o 4 8 0 8396.88 9534.26 326.38 o 6 8 0 100.29 127.20 11.25 o 8 8 0 2189.51 2379.10 109.01 o 10 8 0 840.32 837.65 39.00 o 12 8 0 834.20 947.72 35.86 o 14 8 0 356.37 376.79 26.93 o 1 9 0 60.20 68.89 6.04 o 3 9 0 1154.80 1390.61 58.66 o 5 9 0 32.49 19.54 8.29 o 7 9 0 1.60 0.03 8.82 o 9 9 0 0.75 13.16 9.11 o 11 9 0 4.90 -2.00 10.07 o 13 9 0 263.97 261.02 23.10 o 15 9 0 70.44 87.28 24.41 o 0 10 0 2598.67 2232.15 87.83 o 2 10 0 234.73 204.20 13.59 o 4 10 0 4533.51 4364.24 155.20 o 6 10 0 535.55 613.76 28.11 o 8 10 0 3244.78 3490.40 145.24 o 10 10 0 683.59 780.34 42.73 o 12 10 0 1890.08 1953.14 69.43 o 14 10 0 108.63 93.82 15.98 o 1 11 0 61.60 34.81 6.85 o 3 11 0 400.01 416.43 20.34 o 5 11 0 8.07 7.30 6.87 o 7 11 0 585.61 607.39 33.26 o 9 11 0 33.84 18.22 10.30 o 11 11 0 8.84 -9.20 9.20 o 13 11 0 3.95 -1.35 8.62 o 0 12 0 5740.11 5490.77 192.92 o 2 12 0 15.31 1.15 6.65 o 4 12 0 301.40 281.41 19.07 o 6 12 0 102.28 82.71 13.61 o 8 12 0 519.01 469.31 24.29 o 10 12 0 377.43 416.47 25.70 o 12 12 0 569.55 563.21 32.12 o 1 13 0 112.37 115.32 10.50 o 3 13 0 41.32 80.78 11.32 o 5 13 0 274.82 279.46 20.05 o 7 13 0 21.01 20.37 10.15 o 9 13 0 128.93 115.41 18.16 o 11 13 0 96.35 75.98 16.18 o 13 13 0 12.56 20.43 16.09 o 0 14 0 4055.12 3598.76 141.48 o 2 14 0 37.58 35.88 11.63 o 4 14 0 252.73 273.71 19.12 o 6 14 0 119.89 146.09 15.84 o 8 14 0 285.15 284.80 22.02 o 10 14 0 346.47 438.06 28.10 o 12 14 0 12.42 13.37 13.65 o 1 15 0 114.61 107.17 11.44 o 3 15 0 46.19 67.99 12.11 o 5 15 0 201.54 202.90 17.45 o 7 15 0 2.72 -7.55 9.42 o 9 15 0 1.66 -1.76 9.05 o 11 15 0 1.33 1.84 8.25 o 0 16 0 69.26 42.24 15.84 o 2 16 0 283.43 283.40 21.18 o 4 16 0 652.40 670.84 31.79 o 6 16 0 765.75 792.66 35.95 o 8 16 0 60.52 64.88 14.11 o 10 16 0 28.86 10.79 13.12 o 1 17 0 15.80 15.21 9.56 o 3 17 0 60.90 26.35 16.81 o 5 17 0 60.83 32.25 22.63 o 7 17 0 14.48 19.12 13.72 o 9 17 0 0.04 1.72 10.11 o 0 18 0 16.67 6.94 9.52 o 2 18 0 197.92 192.97 19.86 o 4 18 0 804.87 755.59 35.91 o 6 18 0 112.72 92.90 20.59 o 1 19 0 0.43 -0.72 6.71 o 3 19 0 4.76 0.12 10.82 o 5 19 0 5.41 3.68 10.88 o -17 1 1 359.75 328.51 19.16 o -15 1 1 209.73 197.25 13.81 o -13 1 1 267.51 230.57 12.46 o -11 1 1 2768.41 2829.13 84.57 o -9 1 1 2303.30 2024.40 77.52 o -7 1 1 162.37 234.43 8.34 o -5 1 1 4454.61 4063.49 109.79 o -3 1 1 55520.98 62340.37 2543.68 o -1 1 1 34339.73 32790.68 1309.96 o 1 1 1 22768.18 22296.39 368.10 o 3 1 1 162.80 437.07 27.97 o 5 1 1 5650.47 5219.35 142.50 o 7 1 1 9950.45 10105.68 234.69 o 9 1 1 4939.51 5156.22 133.31 o 11 1 1 389.40 339.09 14.57 o 13 1 1 836.51 741.07 25.67 o 15 1 1 154.47 159.39 13.81 o -16 2 1 172.70 166.56 22.58 o -14 2 1 646.57 668.73 28.27 o -12 2 1 1014.99 1045.05 55.42 o -10 2 1 106.22 104.74 10.90 o -8 2 1 1551.58 1319.72 59.15 o -6 2 1 1688.23 1536.17 62.51 o -4 2 1 2519.00 3236.03 128.65 o -2 2 1 19681.58 20365.63 251.47 o 0 2 1 1953.84 2436.59 104.53 o 2 2 1 73150.63 72348.41 560.07 o 4 2 1 638.77 398.50 16.10 o 6 2 1 3.37 10.65 6.50 o 8 2 1 234.16 261.88 15.54 o 10 2 1 106.46 102.25 14.11 o 12 2 1 5.53 10.58 9.94 o 14 2 1 0.01 -5.70 8.08 o 16 2 1 45.54 53.83 14.46 o -17 3 1 85.59 108.12 17.24 o -15 3 1 82.66 75.02 21.28 o -13 3 1 1725.36 1738.12 65.80 o -11 3 1 598.86 612.97 25.51 o -9 3 1 3335.33 3505.03 134.25 o -7 3 1 1350.13 1633.65 67.82 o -5 3 1 44000.38 46108.92 543.05 o -3 3 1 225.70 270.84 12.21 o -1 3 1 1088.77 960.60 51.02 o 1 3 1 6975.93 6515.58 329.85 o 3 3 1 52712.02 50685.58 547.03 o 5 3 1 1824.77 1657.81 71.00 o 7 3 1 761.46 664.23 36.02 o 9 3 1 101.82 111.97 12.38 o 11 3 1 778.12 800.21 30.22 o 13 3 1 341.80 370.05 23.12 o 15 3 1 24.43 41.87 13.72 o -16 4 1 19.98 24.20 9.90 o -14 4 1 287.95 283.97 20.73 o -12 4 1 501.55 548.68 25.50 o -10 4 1 67.99 48.62 10.29 o -8 4 1 412.55 569.63 25.40 o -6 4 1 10693.48 11638.09 312.59 o -4 4 1 1251.30 1766.95 65.54 o -2 4 1 9412.01 11394.46 242.83 o 0 4 1 13272.31 14943.37 612.68 o 2 4 1 1370.90 1218.42 52.17 o 4 4 1 2566.35 1995.97 78.30 o 6 4 1 125.68 118.37 10.70 o 8 4 1 0.47 4.96 5.93 o 10 4 1 206.71 216.49 16.10 o 12 4 1 1.93 4.82 10.75 o 14 4 1 48.26 42.67 13.37 o 16 4 1 132.22 100.07 19.96 o -17 5 1 121.89 163.13 17.66 o -15 5 1 132.34 104.79 19.90 o -13 5 1 2019.58 2236.63 101.50 o -11 5 1 1547.71 1484.63 73.90 o -9 5 1 3385.11 3060.79 120.70 o -7 5 1 2954.23 3886.06 140.43 o -5 5 1 8541.89 8552.01 260.03 o -3 5 1 274.39 237.79 10.89 o -1 5 1 8865.20 8216.86 396.59 o 1 5 1 2243.04 2537.98 236.69 o 3 5 1 25171.48 24821.00 434.85 o 5 5 1 221.73 195.35 11.90 o 7 5 1 4846.34 4327.50 157.06 o 9 5 1 234.97 239.47 18.89 o 11 5 1 714.95 845.99 58.06 o 13 5 1 248.66 216.99 19.94 o 15 5 1 310.16 317.72 24.63 o -16 6 1 70.33 47.14 18.33 o -14 6 1 107.78 113.38 17.96 o -12 6 1 0.72 -6.78 7.45 o -10 6 1 2.55 4.22 7.75 o -8 6 1 1633.95 1483.52 64.30 o -6 6 1 1495.82 1243.84 54.90 o -4 6 1 1213.95 986.05 41.35 o -2 6 1 87.72 74.45 7.42 o 0 6 1 179.52 95.93 10.08 o 2 6 1 1078.04 1033.05 47.53 o 4 6 1 453.62 429.90 20.20 o 6 6 1 2169.79 2200.82 93.38 o 8 6 1 11.91 9.01 10.64 o 10 6 1 33.12 39.35 12.40 o 12 6 1 40.72 47.94 13.98 o 14 6 1 73.12 62.62 17.05 o -15 7 1 149.98 152.42 19.79 o -13 7 1 649.11 618.20 28.34 o -11 7 1 178.99 139.11 14.92 o -9 7 1 6422.21 6733.18 317.97 o -7 7 1 3237.99 3570.50 135.80 o -5 7 1 19.33 63.51 8.33 o -3 7 1 6866.08 6876.28 252.60 o -1 7 1 4063.22 3170.19 80.20 o 1 7 1 2660.98 2776.28 75.99 o 3 7 1 22561.13 22403.16 476.08 o 5 7 1 37.83 26.63 5.88 o 7 7 1 2960.27 2762.96 111.05 o 9 7 1 1466.36 1415.89 62.96 o 11 7 1 28.76 27.65 19.03 o 13 7 1 229.81 209.68 19.42 o 15 7 1 521.05 542.48 31.13 o -16 8 1 0.53 3.64 9.72 o -14 8 1 38.51 62.71 14.69 o -12 8 1 311.10 278.14 18.77 o -10 8 1 77.01 64.51 11.75 o -8 8 1 191.45 174.40 14.21 o -6 8 1 2012.12 2316.36 86.97 o -4 8 1 358.49 274.97 13.86 o -2 8 1 185.53 200.09 12.08 o 0 8 1 328.59 406.41 11.92 o 2 8 1 384.06 387.16 21.24 o 4 8 1 77.40 76.65 8.94 o 6 8 1 976.46 926.28 46.95 o 8 8 1 0.01 -4.03 7.53 o 10 8 1 2270.35 2307.96 82.33 o 12 8 1 72.72 56.83 12.11 o 14 8 1 10.64 25.15 10.52 o -15 9 1 185.62 200.05 20.59 o -13 9 1 1103.74 1108.38 53.85 o -11 9 1 839.81 836.51 46.37 o -9 9 1 939.47 1025.41 55.32 o -7 9 1 3446.50 3455.18 139.78 o -5 9 1 1059.20 1075.78 50.44 o -3 9 1 2723.87 2752.87 112.74 o -1 9 1 1837.32 1307.06 40.99 o 1 9 1 1607.83 1653.03 51.69 o 3 9 1 2159.37 1996.60 69.71 o 5 9 1 2107.92 2295.20 99.52 o 7 9 1 1290.34 1149.48 43.56 o 9 9 1 2205.26 2456.44 98.05 o 11 9 1 160.04 161.18 16.96 o 13 9 1 319.93 355.12 25.31 o -14 10 1 6.26 9.94 12.18 o -12 10 1 218.80 206.60 18.75 o -10 10 1 35.69 63.02 13.00 o -8 10 1 255.05 277.56 16.95 o -6 10 1 116.88 164.58 14.55 o -4 10 1 30.17 29.43 8.99 o -2 10 1 4365.12 4414.28 164.07 o 0 10 1 2387.49 2477.97 183.31 o 2 10 1 471.76 505.23 25.82 o 4 10 1 90.18 96.67 11.52 o 6 10 1 176.40 202.52 18.10 o 8 10 1 52.84 81.85 14.80 o 10 10 1 250.55 239.54 18.83 o 12 10 1 150.69 167.51 19.29 o 14 10 1 0.08 2.83 11.08 o -15 11 1 68.24 73.28 15.63 o -13 11 1 520.07 593.82 31.99 o -11 11 1 766.89 708.57 38.99 o -9 11 1 163.07 170.93 15.84 o -7 11 1 1868.37 2014.79 97.22 o -5 11 1 628.71 604.96 23.74 o -3 11 1 852.32 841.26 39.35 o -1 11 1 1085.19 931.39 25.09 o 1 11 1 887.91 811.63 23.02 o 3 11 1 567.75 489.19 21.30 o 5 11 1 928.63 1030.64 42.68 o 7 11 1 1.80 10.77 11.71 o 9 11 1 873.79 833.48 33.96 o 11 11 1 728.65 839.20 36.42 o 13 11 1 500.66 535.55 30.62 o -14 12 1 24.07 14.88 13.00 o -12 12 1 6.07 0.33 8.56 o -10 12 1 104.47 100.34 14.69 o -8 12 1 251.04 234.26 18.66 o -6 12 1 607.40 682.55 26.69 o -4 12 1 5.63 -1.30 7.95 o -2 12 1 564.34 573.57 24.26 o 0 12 1 64.10 84.82 8.06 o 2 12 1 47.72 37.45 9.36 o 4 12 1 221.23 182.33 16.28 o 6 12 1 731.77 787.24 31.96 o 8 12 1 0.32 -3.25 7.16 o 10 12 1 49.78 58.00 13.59 o 12 12 1 59.19 50.12 15.17 o -13 13 1 214.30 256.42 22.85 o -11 13 1 571.29 532.03 30.82 o -9 13 1 1062.07 1035.93 44.47 o -7 13 1 289.25 381.18 24.47 o -5 13 1 693.16 682.25 27.03 o -3 13 1 4123.22 4230.01 168.32 o -1 13 1 2437.20 2511.11 78.13 o 1 13 1 55.29 76.32 9.60 o 3 13 1 202.47 195.54 17.10 o 5 13 1 210.33 293.45 18.93 o 7 13 1 192.96 270.11 22.31 o 9 13 1 410.76 392.14 24.02 o 11 13 1 126.56 150.48 26.80 o -12 14 1 1.08 -4.24 6.90 o -10 14 1 50.84 40.47 12.32 o -8 14 1 70.20 59.74 14.62 o -6 14 1 24.95 22.45 11.37 o -4 14 1 25.86 42.90 10.89 o -2 14 1 313.60 266.94 20.65 o 0 14 1 85.66 96.76 22.65 o 2 14 1 300.50 319.29 21.32 o 4 14 1 389.97 385.99 23.73 o 6 14 1 18.42 13.12 14.26 o 8 14 1 6.35 2.31 9.21 o 10 14 1 3.78 -1.25 7.04 o -11 15 1 186.73 198.67 23.27 o -9 15 1 749.12 808.61 35.37 o -7 15 1 88.18 110.16 17.28 o -5 15 1 73.87 85.00 12.61 o -3 15 1 17.16 35.65 10.08 o -1 15 1 985.01 914.78 48.92 o 1 15 1 34.99 40.84 8.94 o 3 15 1 466.61 470.76 27.51 o 5 15 1 308.37 274.41 20.97 o 7 15 1 554.99 650.43 32.60 o 9 15 1 0.81 14.66 8.49 o -10 16 1 18.05 29.09 18.57 o -8 16 1 0.81 1.46 9.21 o -6 16 1 26.91 26.07 12.84 o -4 16 1 5.27 -1.80 7.55 o -2 16 1 786.26 670.91 38.30 o 0 16 1 231.60 200.94 23.92 o 2 16 1 0.02 -6.26 7.25 o 4 16 1 7.00 3.31 8.96 o 6 16 1 10.84 11.64 12.79 o 8 16 1 8.52 44.90 13.21 o -9 17 1 79.24 67.53 15.47 o -7 17 1 177.07 203.30 20.98 o -5 17 1 757.77 788.73 37.08 o -3 17 1 10.59 24.26 12.56 o -1 17 1 2.51 8.57 7.27 o 1 17 1 74.89 39.80 14.40 o 3 17 1 1340.79 1323.42 63.77 o 5 17 1 234.06 202.12 19.81 o 7 17 1 57.83 58.01 16.27 o -8 18 1 0.25 -0.59 8.18 o -6 18 1 14.98 11.98 11.43 o -4 18 1 17.65 2.22 10.98 o -2 18 1 145.54 143.19 17.44 o 0 18 1 14.74 12.54 8.48 o 2 18 1 7.18 -2.46 7.85 o 4 18 1 2.64 25.63 11.29 o 6 18 1 18.40 8.30 16.02 o -5 19 1 130.79 93.30 19.71 o -3 19 1 404.42 415.89 32.03 o -1 19 1 92.95 88.23 15.45 o 1 19 1 179.10 165.12 25.59 o 3 19 1 437.10 471.05 31.28 o -18 0 2 656.41 607.14 35.32 o -16 0 2 213.53 224.80 18.66 o -14 0 2 377.80 415.07 22.08 o -12 0 2 23.17 11.57 8.34 o -10 0 2 3410.60 2947.68 122.97 o -8 0 2 2440.57 2652.91 102.93 o -6 0 2 5071.34 5961.33 200.30 o -4 0 2 5991.91 6286.53 168.45 o -2 0 2 6202.56 7811.52 153.40 o 0 0 2 217.53 618.09 17.12 o 2 0 2 5509.85 6059.81 183.10 o 4 0 2 1663.10 1409.27 60.83 o 6 0 2 28310.04 27287.36 538.43 o 8 0 2 7863.09 7151.26 320.09 o 10 0 2 2051.35 1925.32 79.85 o 12 0 2 121.75 130.50 16.64 o 14 0 2 18.93 22.06 12.18 o -17 1 2 188.33 175.93 16.36 o -15 1 2 0.12 -2.50 5.37 o -13 1 2 12.17 2.43 6.11 o -11 1 2 760.37 936.19 57.75 o -9 1 2 325.95 319.00 10.61 o -7 1 2 517.52 367.96 11.54 o -5 1 2 3117.69 3172.97 95.05 o -3 1 2 1595.45 1602.21 142.39 o 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