#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013910.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_2013910_Fobs loop_ _publ_author_name 'Yan, Xu-Xiu' 'Lu, Li-Ping' 'Zhu, Miao-Li' _publ_section_title ; A novel bridged asymmetric binuclear manganese(II) complex with DTPB [DTPB is 1,1,4,7,7-pentakis(1H-benzimidazol-2-ylmethyl)-1,4,7-triazaheptane] ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m221 _journal_page_last m223 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 72.882 _cell_angle_beta 67.976 _cell_angle_gamma 75.191 _cell_length_a 14.2544 _cell_length_b 15.1728 _cell_length_c 15.8524 _exptl_crystal_F_000 1292.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file av1176Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ylz in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 245.44 _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' 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 1 0 0 14273.84 12294.05 99.54 o 3 0 0 8154.53 8378.79 114.77 o 4 0 0 59.00 8.39 16.77 o 5 0 0 1166.78 1086.36 56.06 o 6 0 0 4147.94 4077.49 115.65 o 7 0 0 7938.42 7303.02 163.99 o 8 0 0 13728.48 14458.83 247.64 o 9 0 0 237.84 343.73 55.07 o 10 0 0 1083.96 1079.88 85.24 o 11 0 0 0.36 35.67 38.40 o 12 0 0 732.08 565.05 78.40 o 13 0 0 12.30 35.10 39.39 o 14 0 0 31.08 82.28 48.14 o 15 0 0 198.58 184.30 84.31 o -15 1 0 11.93 109.92 68.64 o -14 1 0 10.44 55.18 65.55 o -13 1 0 55.82 13.09 38.78 o -12 1 0 360.00 344.74 67.87 o -11 1 0 316.17 280.30 61.36 o -10 1 0 954.48 956.09 79.67 o -9 1 0 4171.01 4442.89 159.03 o -8 1 0 1036.53 864.13 68.61 o -7 1 0 259.21 210.26 40.24 o -6 1 0 3006.84 3625.69 111.35 o -5 1 0 1.24 0.00 18.65 o -3 1 0 8303.03 9955.14 130.70 o -1 1 0 16595.63 13360.04 84.06 o 0 1 0 20896.35 15788.63 156.49 o 4 1 0 10338.65 13519.24 165.54 o 5 1 0 1576.89 2073.40 73.72 o 6 1 0 5629.19 5914.06 133.75 o 7 1 0 418.32 220.49 39.73 o 8 1 0 3216.50 2899.31 112.56 o 9 1 0 5801.98 4922.83 155.82 o 10 1 0 0.08 0.22 32.00 o 11 1 0 760.32 746.24 82.55 o 12 1 0 1.24 0.00 34.21 o 13 1 0 44.70 17.64 42.08 o 14 1 0 773.56 819.87 99.42 o 15 1 0 213.31 237.93 96.67 o -15 2 0 65.71 229.76 80.56 o -14 2 0 306.68 311.65 97.56 o -13 2 0 48.39 92.04 63.35 o -12 2 0 340.46 363.72 72.50 o -11 2 0 1886.93 1601.39 106.10 o -10 2 0 77.93 78.69 40.91 o -9 2 0 399.28 403.25 59.38 o -8 2 0 335.49 488.85 59.32 o -7 2 0 1978.94 1701.74 86.04 o -6 2 0 243.15 321.86 43.79 o -5 2 0 1194.46 802.57 51.85 o -4 2 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433.40 296.42 47.01 o 9 3 0 163.17 199.75 43.70 o 10 3 0 587.36 644.05 69.53 o 11 3 0 4.38 0.00 32.67 o 12 3 0 226.24 158.25 50.76 o 13 3 0 101.17 103.74 45.25 o 14 3 0 54.63 64.67 46.13 o 15 3 0 349.99 311.21 73.06 o -14 4 0 8.88 112.56 66.88 o -13 4 0 15.67 96.89 64.67 o -12 4 0 3.59 55.84 53.19 o -11 4 0 35.20 65.55 51.43 o -10 4 0 1176.34 946.13 85.59 o -9 4 0 852.78 656.00 72.90 o -8 4 0 376.80 301.54 53.44 o -7 4 0 13.01 43.27 28.53 o -6 4 0 50.07 60.18 29.24 o -5 4 0 8.36 88.52 29.79 o -4 4 0 794.12 717.87 51.65 o -3 4 0 1715.14 1236.41 46.16 o -2 4 0 8786.50 9119.46 356.01 o -1 4 0 72.93 56.51 19.77 o 1 4 0 3526.20 3314.82 48.93 o 2 4 0 24.00 13.24 14.24 o 3 4 0 128.99 119.99 15.64 o 4 4 0 11.18 28.84 12.35 o 5 4 0 1612.17 1865.51 68.09 o 6 4 0 645.72 616.91 42.71 o 7 4 0 1166.45 1044.30 93.69 o 8 4 0 3469.04 3078.75 113.23 o 9 4 0 2843.15 2686.10 114.33 o 10 4 0 20.36 18.32 31.56 o 11 4 0 102.75 155.38 47.45 o 12 4 0 225.13 341.00 64.67 o 13 4 0 135.74 119.41 51.65 o 14 4 0 1616.79 1487.62 114.99 o 15 4 0 184.50 181.87 60.92 o -14 5 0 0.36 51.65 52.97 o -13 5 0 241.48 300.39 91.38 o -12 5 0 111.25 165.76 70.41 o -11 5 0 1383.23 1472.39 145.67 o -10 5 0 80.24 94.91 55.84 o -9 5 0 1707.71 1845.40 147.88 o -8 5 0 19.31 70.41 49.00 o -7 5 0 129.96 154.93 39.68 o -6 5 0 374.13 420.53 51.18 o -5 5 0 1079.97 1566.59 78.85 o -4 5 0 1784.49 1853.34 119.63 o -3 5 0 3960.98 3544.90 103.45 o -2 5 0 370.36 554.44 44.95 o 0 5 0 201.78 217.12 31.17 o 1 5 0 410.45 519.99 28.91 o 2 5 0 33.45 2.43 8.88 o 4 5 0 3678.92 3166.40 144.46 o 5 5 0 3664.42 4039.82 212.99 o 6 5 0 4601.60 4276.55 84.53 o 7 5 0 1575.20 1658.66 71.40 o 8 5 0 382.98 350.94 49.22 o 9 5 0 2413.93 2313.76 105.94 o 10 5 0 291.86 248.08 49.22 o 11 5 0 10.46 7.28 32.89 o 12 5 0 580.05 550.68 74.60 o 13 5 0 26.83 33.11 39.95 o 14 5 0 919.78 749.99 94.47 o 15 5 0 129.29 135.08 54.74 o -13 6 0 186.84 162.00 77.25 o -12 6 0 197.09 264.64 86.30 o -11 6 0 564.51 606.97 113.45 o -10 6 0 1180.02 1239.98 132.65 o -9 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950.17 1051.49 158.69 o 6 10 17 8.45 49.88 63.12 o 7 10 17 239.02 283.62 98.66 o 8 10 17 139.96 135.96 79.02 o 9 10 17 157.51 246.76 98.66 o 10 10 17 159.06 160.24 86.74 o 11 10 17 2.46 91.38 77.25 o 3 11 17 350.65 250.73 93.80 o 4 11 17 11.98 52.53 66.44 o 5 11 17 239.35 186.95 83.87 o 6 11 17 56.62 235.94 86.52 o 7 11 17 13.31 109.92 75.48 o 8 11 17 182.57 201.07 85.42 o 9 11 17 26.71 120.73 70.19 o 10 11 17 374.79 357.78 115.21 o 6 12 17 52.66 129.34 69.53 o 7 12 17 24.36 79.90 69.97 o 8 12 17 272.20 415.17 110.14 o 5 0 18 1.13 0.00 65.99 o 6 0 18 174.87 275.45 102.63 o 4 1 18 332.20 225.57 92.70 o 5 1 18 30.79 47.90 66.88 o 6 1 18 592.54 530.38 126.47 o 7 1 18 237.31 288.92 77.03 o 8 1 18 6.94 20.53 47.01 o 2 2 18 295.06 456.88 114.99 o 3 2 18 390.53 423.33 111.24 o 4 2 18 509.63 633.45 128.90 o 5 2 18 317.84 229.54 94.47 o 6 2 18 154.24 158.47 89.39 o 7 2 18 0.96 0.00 61.58 o 8 2 18 328.06 428.19 119.41 o 9 2 18 0.22 22.07 48.12 o 2 3 18 8.49 0.00 54.74 o 3 3 18 639.90 831.21 142.80 o 4 3 18 29.42 74.16 68.64 o 5 3 18 121.24 245.88 93.58 o 6 3 18 102.72 129.78 81.89 o 7 3 18 3.10 3.53 58.71 o 8 3 18 353.48 275.67 106.38 o 9 3 18 418.56 622.20 136.40 o 2 4 18 26.64 1.10 60.48 o 3 4 18 27.51 0.00 59.15 o 4 4 18 84.94 38.63 67.32 o 5 4 18 472.05 494.18 119.85 o 6 4 18 282.77 263.31 97.34 o 7 4 18 26.03 20.53 59.81 o 8 4 18 1.74 0.00 60.70 o 9 4 18 59.40 130.66 80.34 o 10 4 18 6.76 4.86 58.27 o 2 5 18 175.20 146.33 76.81 o 3 5 18 17.15 7.95 64.01 o 4 5 18 7.17 15.89 57.39 o 5 5 18 4.84 29.80 62.68 o 6 5 18 94.94 92.48 70.41 o 7 5 18 0.97 7.06 62.90 o 8 5 18 200.88 152.96 88.29 o 9 5 18 104.12 176.79 97.11 o 10 5 18 27.46 83.65 73.28 o 2 6 18 112.77 169.95 79.46 o 3 6 18 710.32 647.80 134.86 o 4 6 18 201.63 164.65 85.20 o 5 6 18 23.60 9.27 56.72 o 6 6 18 8.72 0.00 53.63 o 7 6 18 110.38 129.56 78.80 o 8 6 18 191.07 321.36 108.15 o 9 6 18 217.97 273.25 105.28 o 10 6 18 531.11 709.16 145.23 o 3 7 18 12.56 0.00 54.08 o 4 7 18 231.21 257.35 97.11 o 5 7 18 116.53 152.51 85.64 o 6 7 18 130.50 81.22 72.62 o 7 7 18 283.16 322.46 106.38 o 8 7 18 0.20 41.94 58.71 o 9 7 18 2299.46 2117.10 206.37 o 10 7 18 22.82 36.64 67.54 o 3 8 18 74.50 82.77 64.45 o 4 8 18 27.68 12.36 58.05 o 5 8 18 52.47 55.18 64.67 o 6 8 18 4.52 44.81 60.03 o 7 8 18 879.34 892.35 150.53 o 8 8 18 440.06 426.86 115.88 o 9 8 18 923.01 852.62 151.41 o 10 8 18 377.06 373.01 117.42 o 4 9 18 20.62 36.42 56.72 o 5 9 18 267.45 145.89 74.38 o 6 9 18 395.86 529.94 119.19 o 7 9 18 10.02 0.00 48.12 o 8 9 18 75.21 85.42 70.85 o 9 9 18 210.75 169.95 85.42 o 6 10 18 49.57 99.98 66.88 o 7 10 18 10.06 31.78 62.24 o 8 10 18 48.02 174.36 80.78 o