#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2015812.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_2015812_Fobs loop_ _publ_author_name 'Mukherjee, Arindam' 'Boskovic, Colette' 'Gable, Robert W.' _publ_section_title ; A dodecanuclear manganese(II,III) complex of pentaerythritol ; _journal_coeditor_code SF3024 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m71 _journal_page_last m73 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 101.753 _cell_angle_beta 107.337 _cell_angle_gamma 108.916 _cell_length_a 11.3575 _cell_length_b 11.6949 _cell_length_c 13.8332 _exptl_crystal_F_000 952.00 _reflns_d_resolution_high 0.8000 _[local]_cod_data_source_file sf3024Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' complex I in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 291.51 _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 2 0 0 352.25 521.66 14.69 o 3 0 0 903.24 931.17 28.00 o 4 0 0 60.69 35.61 10.58 o 5 0 0 1844.22 1873.75 32.59 o 6 0 0 934.07 884.63 18.30 o 7 0 0 592.02 562.66 25.77 o 8 0 0 23.00 17.28 8.35 o 9 0 0 40.09 40.99 7.99 o 10 0 0 921.19 875.52 43.62 o 11 0 0 30.35 59.03 15.12 o 12 0 0 10.14 28.22 14.54 o -12 1 0 5.08 4.46 10.51 o -11 1 0 1340.60 1349.92 57.45 o -10 1 0 344.59 367.14 26.64 o -9 1 0 678.28 639.94 22.03 o -8 1 0 30.71 33.47 6.56 o -7 1 0 6601.42 6386.79 459.00 o -6 1 0 27084.71 28610.00 351.20 o -5 1 0 6498.39 6257.09 80.78 o -4 1 0 25.54 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16.85 o -10 7 0 3004.91 3001.90 89.55 o -9 7 0 2057.66 1931.79 42.74 o -8 7 0 8664.53 8804.15 143.80 o -7 7 0 16790.33 15886.73 1055.27 o -6 7 0 203.63 181.61 11.04 o -5 7 0 776.38 714.93 20.86 o -4 7 0 126.13 95.31 11.09 o -3 7 0 446.30 420.70 20.73 o -2 7 0 5717.93 6002.35 136.20 o -1 7 0 6954.52 7008.31 155.78 o 0 7 0 38.20 36.57 7.92 o 1 7 0 43.26 40.75 8.06 o 2 7 0 43.11 34.85 6.13 o 3 7 0 1043.18 1002.80 26.36 o 4 7 0 78.02 78.90 15.41 o 5 7 0 2208.41 2346.66 80.34 o 6 7 0 88.12 93.44 17.85 o 7 7 0 2625.65 2441.69 87.83 o 8 7 0 60.40 71.99 20.01 o -13 8 0 1288.36 1312.92 58.17 o -12 8 0 95.54 95.60 17.42 o -11 8 0 1656.77 1715.90 63.35 o -10 8 0 1980.43 1958.12 45.03 o -9 8 0 234.27 202.25 12.81 o -8 8 0 11790.55 11722.98 188.14 o -7 8 0 6464.38 6601.08 112.22 o -6 8 0 130.21 145.89 13.17 o -5 8 0 567.17 556.75 26.64 o -4 8 0 683.18 701.16 29.52 o -3 8 0 20.03 27.64 8.64 o -2 8 0 2911.42 3030.98 78.75 o -1 8 0 1008.78 985.95 35.42 o 0 8 0 831.94 813.32 31.39 o 1 8 0 160.76 151.44 10.47 o 2 8 0 331.84 326.26 14.98 o 3 8 0 444.10 453.96 28.94 o 4 8 0 157.57 183.71 21.74 o 5 8 0 241.07 254.26 26.35 o 6 8 0 1015.00 983.93 51.11 o 7 8 0 75.30 75.16 19.72 o -13 9 0 777.32 854.64 46.50 o -12 9 0 22.59 26.49 13.39 o -11 9 0 194.96 213.80 22.75 o -10 9 0 190.30 174.60 13.44 o -9 9 0 0.34 0.10 10.15 o -8 9 0 6806.96 6674.81 115.95 o -7 9 0 34.00 30.25 7.33 o -6 9 0 698.48 626.87 30.38 o -5 9 0 2828.46 2681.84 75.73 o -4 9 0 1516.94 1470.71 49.10 o -3 9 0 236.38 197.97 16.70 o -2 9 0 2143.74 2042.44 60.18 o -1 9 0 467.07 446.04 23.76 o 0 9 0 128.49 123.10 13.68 o 1 9 0 45.19 45.79 7.65 o 2 9 0 5921.44 5807.30 102.48 o 3 9 0 1812.94 1709.57 65.22 o 4 9 0 266.02 289.25 26.49 o 5 9 0 645.06 658.98 41.90 o 6 9 0 276.74 300.05 31.24 o -12 10 0 23.51 44.20 15.41 o -11 10 0 826.14 888.73 29.96 o -10 10 0 2216.61 2133.61 50.60 o -9 10 0 871.48 845.68 28.18 o -8 10 0 3991.52 3833.26 75.34 o -7 10 0 1140.50 1106.60 44.20 o -6 10 0 112.31 119.93 15.55 o -5 10 0 35.10 28.80 9.36 o -4 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