#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/53/2225391.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_2225391_Fobs loop_ _publ_author_name 'Ha, Kwang' _publ_section_title ; Dichlorido(2,4,6-tri-2-pyridyl-1,3,5-triazine)manganese(II) ; _journal_coeditor_code TK2624 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m262 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 66.572 _cell_angle_beta 75.812 _cell_angle_gamma 82.867 _cell_length_a 8.8247 _cell_length_b 10.5538 _cell_length_c 10.9635 _exptl_crystal_F_000 442.00 _reflns_d_resolution_high 0.7497 _[local]_cod_data_source_file tk2624Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' [MnCl2(tptz)]' _shelx_refln_list_code 4 _shelx_f_calc_maximum 211.30 _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 1650.81 1898.67 26.01 o 2 0 0 6529.48 7459.27 77.89 o 3 0 0 1145.47 1229.58 24.17 o 4 0 0 853.26 905.07 22.25 o 5 0 0 490.22 596.17 49.32 o 6 0 0 325.46 371.11 43.41 o 7 0 0 1066.88 1187.52 86.31 o 8 0 0 463.33 531.29 62.68 o 9 0 0 231.72 251.49 58.91 o 10 0 0 173.59 29.04 32.35 o 11 0 0 97.64 -22.76 25.88 o -11 1 0 6.69 -3.35 32.03 o -10 1 0 43.23 27.44 28.54 o -9 1 0 93.59 127.65 45.15 o -8 1 0 37.15 44.97 26.57 o -7 1 0 925.54 972.32 79.38 o -6 1 0 12.17 7.48 14.18 o -5 1 0 424.76 410.93 20.53 o -4 1 0 752.92 798.45 26.46 o -3 1 0 120.66 151.84 11.60 o -2 1 0 2736.45 2846.83 44.63 o -1 1 0 2470.76 2393.39 37.12 o 0 1 0 3988.19 3899.81 86.83 o 1 1 0 794.71 911.15 31.51 o 2 1 0 160.34 152.39 8.56 o 3 1 0 1957.07 2171.90 73.18 o 4 1 0 2199.10 2440.87 89.47 o 5 1 0 505.82 469.25 44.87 o 6 1 0 1007.24 1070.88 73.09 o 7 1 0 34.08 44.74 25.19 o 8 1 0 584.29 583.00 65.84 o 9 1 0 1.98 0.46 23.77 o 10 1 0 75.37 70.94 39.14 o -11 2 0 356.96 580.75 103.74 o -10 2 0 0.09 -1.10 34.50 o -9 2 0 132.07 180.00 57.35 o -8 2 0 915.90 1035.82 91.81 o -7 2 0 1064.92 1163.15 90.12 o -6 2 0 58.28 63.08 12.32 o -5 2 0 14.55 11.65 7.35 o -4 2 0 1025.41 1179.41 38.01 o -3 2 0 804.66 848.30 29.83 o -2 2 0 384.72 347.58 18.08 o -1 2 0 7934.73 8217.73 91.34 o 0 2 0 4261.84 4128.86 108.74 o 1 2 0 10298.39 10278.88 112.22 o 2 2 0 4111.09 4452.78 54.32 o 3 2 0 1179.44 1166.86 25.83 o 4 2 0 257.13 254.96 24.52 o 5 2 0 101.80 104.25 25.83 o 6 2 0 260.71 301.23 38.77 o 7 2 0 198.65 158.02 38.50 o 8 2 0 77.44 94.11 33.72 o 9 2 0 49.52 20.88 28.63 o 10 2 0 1.07 20.64 21.23 o 11 2 0 194.34 108.39 109.73 o -11 3 0 336.34 481.82 100.16 o 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3 10 0 1.56 -5.15 17.59 o 4 10 0 1.48 11.20 23.31 o 5 10 0 43.49 53.41 41.34 o 6 10 0 0.48 20.56 37.62 o 7 10 0 26.86 -20.69 43.08 o -5 11 0 26.00 69.83 51.25 o -4 11 0 28.27 21.66 25.83 o -3 11 0 53.95 -25.51 25.51 o -2 11 0 20.81 -7.07 28.22 o -1 11 0 3.66 17.25 31.94 o 0 11 0 136.13 169.54 54.79 o 1 11 0 83.99 68.41 43.04 o 2 11 0 0.54 -1.26 22.12 o 3 11 0 3.30 -6.14 33.79 o 4 11 0 14.92 39.27 28.67 o 5 11 0 124.50 196.43 67.40 o 6 11 0 16.54 9.36 48.50 o -3 12 0 38.38 -27.81 33.72 o -2 12 0 82.43 13.21 33.77 o -1 12 0 18.67 9.82 37.53 o 0 12 0 47.21 59.51 42.08 o 1 12 0 40.09 97.55 48.96 o 2 12 0 3.46 12.43 50.10 o 3 12 0 53.10 61.91 34.10 o 4 12 0 1.56 -16.25 27.29 o -3 -12 1 67.15 1.99 34.48 o -2 -12 1 7.29 18.34 32.55 o -1 -12 1 5.39 -33.04 33.04 o 0 -12 1 46.28 19.13 42.99 o 1 -12 1 50.68 79.29 53.64 o 2 -12 1 3.67 -32.30 32.30 o 3 -12 1 17.68 -31.57 31.57 o -5 -11 1 44.80 67.17 52.45 o -4 -11 1 18.35 7.56 29.52 o -3 -11 1 73.42 140.57 37.16 o -2 -11 1 105.23 76.51 96.10 o -1 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