#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/26/2012667.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_2012667_Fobs loop_ _publ_author_name 'Mossin, Susanne' 'S\/orensen, Henning Osholm' 'Weihe, H\/ogni' _publ_section_title ; trans-Bis(cyano-\kC)(1,4,8,11-tetraazacyclotetradecane-\k^4^N)manganese(III) perchlorate, a low-spin manganese(III) complex ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m204 _journal_page_last m206 _journal_volume 58 _journal_year 2002 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.7599 _cell_length_b 13.3609 _cell_length_c 19.0240 _exptl_crystal_F_000 848.00 _reflns_d_resolution_high 0.7052 _[local]_cod_data_source_file tr1013Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Compound X' _shelx_refln_list_code 4 _shelx_f_calc_maximum 234.69 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -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 1521.42 1318.20 50.54 o 4 0 0 99.15 135.26 11.64 o 6 0 0 9982.05 5382.45 221.28 o 8 0 0 1648.69 1657.30 62.96 o 1 1 0 16403.39 13056.63 331.10 o 2 1 0 4890.12 5016.52 132.68 o 3 1 0 4247.12 3684.04 96.76 o 4 1 0 19.69 39.35 13.07 o 5 1 0 6121.68 6433.08 168.66 o 6 1 0 134.59 148.26 28.68 o 7 1 0 259.96 245.48 34.10 o 8 1 0 54.27 53.10 39.47 o 9 1 0 8.36 -3.31 25.85 o 1 2 0 7519.97 7045.64 178.62 o 2 2 0 3551.22 3499.07 91.02 o 3 2 0 1552.47 1539.93 43.94 o 4 2 0 409.61 394.29 17.19 o 5 2 0 1044.63 1179.12 38.29 o 6 2 0 2890.12 2943.32 84.14 o 7 2 0 629.42 629.85 34.30 o 8 2 0 876.33 790.63 42.26 o 9 2 0 380.33 380.79 53.95 o 1 3 0 453.64 518.96 16.01 o 2 3 0 2057.87 1988.87 53.38 o 3 3 0 712.99 484.88 19.30 o 4 3 0 1429.99 1405.60 42.89 o 5 3 0 526.03 471.15 23.36 o 6 3 0 695.19 737.05 31.42 o 7 3 0 143.74 110.44 19.42 o 8 3 0 2.14 5.92 32.97 o 9 3 0 1.55 8.31 69.71 o 0 4 0 4940.63 3060.19 85.00 o 1 4 0 364.02 251.35 10.72 o 2 4 0 2567.66 2480.23 66.33 o 3 4 0 1772.62 1748.67 50.31 o 4 4 0 1591.87 1508.51 45.15 o 5 4 0 410.02 429.72 21.13 o 6 4 0 1866.86 2006.42 61.96 o 7 4 0 667.44 566.84 32.10 o 8 4 0 74.03 118.30 31.07 o 9 4 0 880.79 644.91 52.90 o 1 5 0 7417.30 7338.22 189.06 o 2 5 0 701.74 612.01 21.53 o 3 5 0 197.58 126.43 10.46 o 4 5 0 730.56 748.35 31.69 o 5 5 0 7.92 7.48 9.89 o 6 5 0 1773.41 1872.64 57.59 o 7 5 0 315.60 311.45 25.40 o 8 5 0 4.96 1.68 20.35 o 9 5 0 19.47 -37.54 37.54 o 0 6 0 825.83 637.30 21.98 o 1 6 0 258.76 220.88 11.69 o 2 6 0 2862.35 3080.62 82.64 o 3 6 0 2815.11 2847.01 78.37 o 4 6 0 1184.74 1285.35 40.43 o 5 6 0 8.01 18.85 10.67 o 6 6 0 351.95 300.91 21.98 o 7 6 0 181.86 192.22 23.19 o 8 6 0 63.37 64.82 27.08 o 9 6 0 1324.85 1070.09 103.16 o 1 7 0 1.56 4.69 7.30 o 2 7 0 958.17 929.45 29.86 o 3 7 0 327.63 263.22 17.72 o 4 7 0 1322.82 1399.98 43.87 o 5 7 0 335.36 377.98 26.30 o 6 7 0 123.55 164.42 18.92 o 7 7 0 146.54 131.97 26.58 o 8 7 0 101.06 80.58 31.97 o 0 8 0 58.61 29.46 8.91 o 1 8 0 393.97 400.64 18.19 o 2 8 0 131.45 143.99 14.15 o 3 8 0 240.27 296.42 17.54 o 4 8 0 435.32 534.47 24.52 o 5 8 0 620.08 611.81 26.63 o 6 8 0 185.58 152.42 18.19 o 7 8 0 11.15 23.49 30.94 o 8 8 0 469.68 325.18 41.13 o 1 9 0 97.92 106.73 11.69 o 2 9 0 355.44 351.20 21.91 o 3 9 0 262.91 314.23 20.95 o 4 9 0 136.52 115.94 15.33 o 5 9 0 692.28 769.00 36.01 o 6 9 0 873.39 902.28 37.57 o 7 9 0 26.39 12.05 24.02 o 8 9 0 9.57 -5.90 33.40 o 1 10 0 293.69 318.35 18.95 o 2 10 0 22.48 41.96 9.91 o 3 10 0 451.21 491.75 22.91 o 4 10 0 0.20 17.99 13.48 o 5 10 0 482.79 478.73 27.53 o 6 10 0 53.47 6.55 26.90 o 7 10 0 782.55 773.59 66.02 o 8 10 0 127.76 22.11 32.82 o 1 11 0 35.94 10.01 11.07 o 2 11 0 148.01 132.90 16.21 o 3 11 0 442.68 487.01 41.98 o 4 11 0 1309.32 1138.82 54.56 o 5 11 0 1.25 11.44 19.65 o 6 11 0 573.99 556.85 53.70 o 7 11 0 69.34 37.11 25.77 o 0 12 0 792.00 885.34 35.03 o 1 12 0 136.38 141.33 18.90 o 2 12 0 37.23 63.04 15.76 o 3 12 0 915.53 1031.31 44.89 o 4 12 0 1.24 -11.89 23.09 o 5 12 0 189.25 139.58 22.59 o 6 12 0 199.03 156.01 29.76 o 7 12 0 108.46 7.10 33.88 o 1 13 0 3.92 9.34 17.39 o 2 13 0 44.88 23.84 14.38 o 3 13 0 754.12 712.64 36.76 o 4 13 0 459.06 398.85 32.35 o 5 13 0 7.83 -10.79 41.93 o 6 13 0 216.03 191.85 46.73 o 0 14 0 1652.32 2104.46 66.02 o 1 14 0 15.17 39.62 17.92 o 2 14 0 66.34 73.15 23.29 o 3 14 0 57.17 19.47 24.47 o 4 14 0 106.59 66.78 18.70 o 5 14 0 199.28 171.35 34.73 o 6 14 0 128.55 98.37 51.95 o 1 15 0 22.51 80.65 28.41 o 2 15 0 40.53 42.76 22.28 o 3 15 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1144.11 31.24 o 2 1 1 6941.38 6698.78 177.52 o 3 1 1 1603.87 1692.63 47.91 o 4 1 1 2378.09 2462.23 67.91 o 5 1 1 5143.10 5535.57 145.55 o 6 1 1 3656.94 4141.22 113.13 o 7 1 1 1513.55 1794.49 57.22 o 8 1 1 538.08 633.82 52.85 o 9 1 1 9.66 79.10 34.78 o -9 2 1 350.68 475.92 45.80 o -8 2 1 780.36 769.98 43.34 o -7 2 1 107.47 117.97 16.59 o -6 2 1 407.98 374.39 25.92 o -5 2 1 198.32 205.00 15.66 o -4 2 1 190.51 177.97 12.27 o -3 2 1 2817.39 2825.10 77.09 o -2 2 1 2210.43 1892.01 57.79 o -1 2 1 760.92 711.96 19.95 o 0 2 1 3207.56 2757.47 70.24 o 1 2 1 759.22 731.38 20.70 o 2 2 1 2219.70 1948.80 56.24 o 3 2 1 2788.73 2935.54 79.15 o 4 2 1 192.09 199.38 12.60 o 5 2 1 202.12 204.35 16.51 o 6 2 1 395.97 385.05 23.41 o 7 2 1 100.48 133.43 20.00 o 8 2 1 781.58 824.96 55.38 o 9 2 1 346.45 247.48 32.50 o -9 3 1 425.46 325.80 37.06 o -8 3 1 85.58 108.36 26.73 o -7 3 1 330.51 312.65 22.06 o -6 3 1 608.88 607.24 27.86 o -5 3 1 982.78 977.18 34.35 o -4 3 1 2068.23 1966.41 60.60 o -3 3 1 5066.14 4885.37 127.61 o -2 3 1 136.89 115.21 8.68 o -1 3 1 71.49 89.59 5.85 o 0 3 1 806.35 724.31 20.73 o 1 3 1 72.28 101.23 6.60 o 2 3 1 140.58 88.61 6.98 o 3 3 1 5056.86 5143.22 133.30 o 4 3 1 2078.75 2186.62 61.61 o 5 3 1 985.23 990.91 33.95 o 6 3 1 604.15 635.09 27.23 o 7 3 1 342.70 334.59 24.24 o 8 3 1 81.01 67.86 26.15 o 9 3 1 420.18 340.36 39.07 o -9 4 1 258.56 151.42 28.28 o -8 4 1 340.17 323.42 34.88 o -7 4 1 539.88 460.39 27.25 o -6 4 1 440.91 408.24 23.41 o -5 4 1 9.58 0.13 10.92 o -4 4 1 299.47 302.99 14.98 o -3 4 1 1270.60 1280.53 38.44 o -2 4 1 513.55 559.61 22.16 o -1 4 1 6235.50 6750.83 172.45 o 0 4 1 1257.81 1102.81 31.57 o 1 4 1 6223.94 6887.42 177.02 o 2 4 1 499.43 538.05 19.60 o 3 4 1 1258.78 1376.26 42.84 o 4 4 1 308.70 311.42 14.88 o 5 4 1 8.63 -1.88 10.31 o 6 4 1 440.91 415.04 25.55 o 7 4 1 542.18 544.03 30.34 o 8 4 1 334.71 343.39 37.24 o 9 4 1 259.53 422.79 28.01 o -9 5 1 391.25 302.06 70.34 o -8 5 1 224.31 158.87 32.85 o -7 5 1 164.09 101.21 24.27 o -6 5 1 377.71 356.95 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