#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:54:38 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181117 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/97/2219704.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_2219704_Fobs loop_ _publ_author_name 'Kurawa, Mukhtar A.' 'Adams, Christopher J.' 'Orpen, A. Guy' _publ_section_title ; A tetranuclear chlorido-bridged manganese(II) cluster with imidazole ligands ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1276 _journal_page_last m1277 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 99.206 _cell_angle_beta 105.706 _cell_angle_gamma 96.187 _cell_length_a 8.4763 _cell_length_b 10.6960 _cell_length_c 12.7640 _exptl_crystal_F_000 545.61 _reflns_d_resolution_high 0.7691 _cod_data_source_file sg2263Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mak251m in P1 New: P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 238.70 _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 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2320.92 2152.95 46.77 o 2 5 0 2734.27 2788.54 59.13 o 3 5 0 5.77 37.96 10.54 o 4 5 0 7.67 3.51 11.66 o 5 5 0 32.58 26.27 31.60 o 6 5 0 45.43 51.03 34.15 o 7 5 0 195.39 210.21 46.08 o 8 5 0 96.57 -22.14 50.28 o 9 5 0 18.94 59.06 61.39 o -10 6 0 2.33 67.92 67.54 o -9 6 0 135.33 141.02 63.27 o -8 6 0 116.49 91.95 30.64 o -7 6 0 126.28 102.63 28.53 o -6 6 0 263.30 362.08 32.09 o -5 6 0 195.59 273.99 26.07 o -4 6 0 906.46 992.48 39.89 o -3 6 0 10468.78 10566.50 279.36 o -2 6 0 2000.18 1930.19 48.81 o -1 6 0 107.35 119.67 10.76 o 0 6 0 2761.50 2671.60 73.60 o 1 6 0 5052.56 4877.14 98.48 o 2 6 0 1884.69 1752.59 46.61 o 3 6 0 565.95 528.19 22.23 o 4 6 0 395.05 525.95 45.93 o 5 6 0 464.36 477.91 53.89 o 6 6 0 5.82 -43.68 44.80 o 7 6 0 36.77 38.13 53.89 o 8 6 0 33.51 80.83 65.22 o -9 7 0 52.64 60.87 58.99 o -8 7 0 59.05 76.40 47.36 o -7 7 0 11.43 12.85 25.37 o -6 7 0 56.72 62.39 22.62 o -5 7 0 195.25 178.12 22.83 o -4 7 0 27.80 38.11 22.40 o -3 7 0 85.49 50.26 15.01 o -2 7 0 25.74 13.59 12.32 o -1 7 0 2446.50 2466.45 63.86 o 0 7 0 1122.93 1136.77 29.97 o 1 7 0 910.88 918.12 26.76 o 2 7 0 150.10 190.77 17.67 o 3 7 0 744.03 740.70 35.55 o 4 7 0 990.29 882.43 68.67 o 5 7 0 68.52 107.77 41.80 o 6 7 0 14.49 23.64 44.65 o 7 7 0 53.73 59.59 52.76 o 8 7 0 13.91 78.20 61.32 o -9 8 0 688.34 676.42 83.53 o -8 8 0 71.75 61.92 53.89 o -7 8 0 208.28 268.38 53.81 o -6 8 0 310.01 263.97 46.94 o -5 8 0 23.41 47.66 30.32 o -4 8 0 105.96 138.98 21.96 o -3 8 0 323.18 404.55 49.53 o -2 8 0 246.81 236.09 19.64 o -1 8 0 14.41 43.82 16.96 o 0 8 0 45.70 72.69 13.46 o 1 8 0 90.56 88.50 19.88 o 2 8 0 244.30 284.80 28.05 o 3 8 0 30.05 7.81 36.77 o 4 8 0 118.32 132.54 40.08 o 5 8 0 36.03 15.84 48.41 o 6 8 0 42.16 18.91 59.36 o 7 8 0 11.05 -7.28 66.64 o -9 9 0 43.09 57.04 68.97 o -8 9 0 659.60 668.24 80.00 o -7 9 0 1276.30 1274.56 90.21 o -6 9 0 1213.12 1229.31 80.98 o -5 9 0 111.71 128.15 39.93 o -4 9 0 310.65 315.45 30.39 o -3 9 0 738.19 621.57 87.51 o -2 9 0 123.85 158.34 27.92 o -1 9 0 62.39 88.78 18.62 o 0 9 0 232.17 257.05 27.68 o 1 9 0 24.85 22.08 22.05 o 2 9 0 4.15 12.92 23.75 o 3 9 0 1.01 -6.53 41.43 o 4 9 0 0.94 -46.68 46.68 o 5 9 0 3.46 13.06 51.41 o 6 9 0 2.22 -8.63 56.96 o -8 10 0 1377.79 1326.95 94.56 o -7 10 0 1208.43 1128.52 82.18 o -6 10 0 16.30 67.39 45.93 o -5 10 0 296.05 369.91 36.76 o -4 10 0 1615.12 1539.33 62.37 o -3 10 0 428.47 354.55 31.81 o -2 10 0 201.26 182.65 28.40 o -1 10 0 317.54 335.26 32.80 o 0 10 0 643.55 641.12 38.98 o 1 10 0 31.29 54.89 24.99 o 2 10 0 69.65 74.37 48.33 o 3 10 0 7.94 68.07 45.78 o 4 10 0 0.97 -1.65 51.63 o 5 10 0 9.49 -54.94 63.94 o -7 11 0 1.79 -10.81 60.41 o -6 11 0 452.71 431.68 69.27 o -5 11 0 636.69 654.88 67.84 o -4 11 0 558.74 553.84 40.10 o -3 11 0 11.42 -8.00 27.77 o -2 11 0 179.11 171.04 29.65 o -1 11 0 674.74 659.73 43.12 o 0 11 0 19.27 57.87 25.76 o 1 11 0 42.72 53.96 43.83 o 2 11 0 145.64 250.74 52.46 o 3 11 0 53.07 -19.51 55.84 o 4 11 0 1.48 77.38 59.59 o -6 12 0 9.12 37.22 54.79 o -5 12 0 115.75 122.63 49.16 o -4 12 0 6.49 10.51 46.83 o -3 12 0 89.31 97.13 32.45 o -2 12 0 85.56 50.82 30.54 o -1 12 0 82.09 37.69 55.84 o 0 12 0 0.03 6.40 31.52 o 1 12 0 67.89 38.88 53.89 o 2 12 0 6.77 3.53 51.33 o 3 12 0 6.19 9.61 63.19 o -4 13 0 31.48 120.30 57.56 o -3 13 0 13.58 -4.13 48.71 o -2 13 0 28.81 41.71 35.24 o -1 13 0 9.05 35.60 32.42 o 0 13 0 5.16 62.89 58.91 o 1 13 0 0.12 -53.74 53.74 o -2 -13 1 528.56 542.46 75.65 o -1 -13 1 1176.85 1306.08 90.88 o 0 -13 1 343.65 420.88 67.47 o 1 -13 1 29.89 39.73 33.70 o 2 -13 1 729.14 638.82 65.37 o 3 -13 1 408.53 416.15 68.60 o 4 -13 1 185.81 170.96 56.29 o 5 -13 1 26.24 71.97 55.84 o -3 -12 1 101.20 55.76 65.29 o -2 -12 1 295.94 362.11 57.04 o -1 -12 1 139.79 231.15 57.86 o 0 -12 1 88.54 64.33 75.16 o 1 -12 1 2900.03 2869.24 157.94 o 2 -12 1 1981.81 1929.03 74.64 o 3 -12 1 881.82 733.08 66.12 o 4 -12 1 318.00 428.98 58.16 o 5 -12 1 978.84 824.12 81.88 o 6 -12 1 604.38 742.46 83.23 o -5 -11 1 89.51 160.76 69.35 o -4 -11 1 14.38 64.17 55.61 o -3 -11 1 101.12 58.76 53.36 o -2 -11 1 584.28 690.53 72.27 o -1 -11 1 29.76 -6.15 40.30 o 0 -11 1 90.98 127.70 25.05 o 1 -11 1 519.03 502.20 82.37 o 2 -11 1 201.04 224.32 48.67 o 3 -11 1 405.82 426.64 36.17 o 4 -11 1 4757.82 4703.57 207.06 o 5 -11 1 1837.01 1816.27 105.67 o 6 -11 1 560.67 454.57 62.74 o 7 -11 1 383.40 406.99 68.37 o -6 -10 1 23.05 41.88 63.64 o -5 -10 1 155.72 192.65 60.19 o -4 -10 1 665.70 645.65 76.18 o -3 -10 1 67.51 97.79 44.73 o -2 -10 1 515.62 455.93 59.81 o -1 -10 1 106.64 147.36 22.03 o 0 -10 1 246.17 323.77 27.17 o 1 -10 1 1.47 2.96 20.01 o 2 -10 1 280.77 347.99 30.80 o 3 -10 1 330.67 336.92 34.36 o 4 -10 1 695.37 605.77 39.89 o 5 -10 1 102.57 29.34 40.75 o 6 -10 1 995.46 929.19 76.55 o 7 -10 1 2261.97 2114.59 123.98 o 8 -10 1 1348.36 1424.36 108.60 o -7 -9 1 641.65 661.11 90.66 o -6 -9 1 1476.75 1507.37 103.34 o -5 -9 1 771.85 734.43 67.47 o -4 -9 1 0.73 72.57 43.23 o -3 -9 1 379.20 524.52 62.82 o -2 -9 1 1472.96 1589.96 76.93 o -1 -9 1 755.97 727.10 32.18 o 0 -9 1 55.64 67.80 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12.23 o 6 -2 1 90.78 89.79 21.13 o 7 -2 1 41.17 28.89 19.25 o 8 -2 1 117.72 109.04 44.70 o 9 -2 1 1.10 25.44 41.28 o 10 -2 1 1.60 31.67 62.74 o -10 -1 1 255.12 153.93 61.17 o -9 -1 1 494.00 474.24 42.26 o -8 -1 1 16.00 26.15 30.43 o -7 -1 1 148.25 148.08 26.23 o -6 -1 1 938.60 928.69 28.36 o -5 -1 1 1327.93 1428.13 78.06 o -4 -1 1 9485.36 9598.78 317.46 o -3 -1 1 16647.10 18815.56 416.57 o -2 -1 1 2189.05 2261.26 53.66 o -1 -1 1 215.62 415.36 12.17 o 0 -1 1 9666.11 6965.34 258.55 o 1 -1 1 456.74 755.50 16.49 o 2 -1 1 652.55 619.94 21.38 o 3 -1 1 920.82 979.25 32.45 o 4 -1 1 1215.71 1223.08 42.35 o 5 -1 1 146.46 210.89 19.65 o 6 -1 1 2.67 -0.47 16.94 o 7 -1 1 19.41 14.72 20.92 o 8 -1 1 0.04 -31.82 31.82 o 9 -1 1 29.98 8.87 40.56 o 10 -1 1 0.68 104.09 59.89 o -10 0 1 10.48 -14.55 35.39 o -9 0 1 110.98 161.42 55.87 o -8 0 1 331.72 330.38 35.60 o -7 0 1 85.77 70.18 21.74 o -6 0 1 245.27 247.22 16.65 o -5 0 1 69.60 123.92 21.38 o -4 0 1 2914.82 3351.64 68.81 o -3 0 1 164.83 180.97 29.35 o 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