#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/52/2205234.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_2205234_Fobs loop_ _publ_author_name 'Xiao, Hong-Ping' 'Hu, Mao-Lin' 'Yuan, Ji-Xin' _publ_section_title ; Bis(\m-4-bromoisophthalato)bis[bis(1,10-phenanthroline)manganese(II)] tetrahydrate ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m443 _journal_page_last m445 _journal_volume 61 _journal_year 2005 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 66.705 _cell_angle_beta 70.878 _cell_angle_gamma 70.700 _cell_length_a 10.2104 _cell_length_b 12.1592 _cell_length_c 13.9932 _exptl_crystal_F_000 702.00 _reflns_d_resolution_high 0.8347 _[local]_cod_data_source_file ci6516Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CI6516 C64 H46 Br2 Mn2 N8 O12' _shelx_refln_list_code 4 _shelx_f_calc_maximum 229.18 _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 3041.12 3278.00 25.27 o 2 0 0 2825.00 3195.65 30.45 o 3 0 0 526.98 578.08 18.48 o 4 0 0 7546.76 8144.01 69.61 o 5 0 0 52.31 73.17 13.19 o 6 0 0 261.41 282.98 16.59 o 7 0 0 105.48 110.38 12.69 o 8 0 0 244.77 254.06 42.34 o 9 0 0 17.92 46.21 15.80 o 10 0 0 408.86 420.35 34.08 o 11 0 0 56.20 143.63 34.72 o -11 1 0 21.43 13.49 28.74 o -10 1 0 6.41 24.09 14.30 o -9 1 0 217.42 252.90 27.70 o -8 1 0 459.48 444.44 32.02 o -7 1 0 72.89 74.63 15.99 o -6 1 0 1019.77 909.60 41.78 o -5 1 0 2121.55 1873.74 32.72 o -4 1 0 17.25 15.28 7.39 o -3 1 0 467.53 512.52 13.47 o -2 1 0 51.48 54.72 10.76 o -1 1 0 172.84 186.47 8.12 o 0 1 0 156.36 168.06 3.98 o 1 1 0 7502.46 8580.72 54.61 o 2 1 0 1135.71 1288.80 17.79 o 3 1 0 3881.94 4115.28 41.30 o 4 1 0 2970.99 2836.75 38.13 o 5 1 0 4626.89 4576.55 54.19 o 6 1 0 216.87 275.78 26.25 o 7 1 0 956.69 865.06 29.40 o 8 1 0 922.55 790.04 36.12 o 9 1 0 54.00 80.38 23.52 o 10 1 0 32.40 71.68 44.83 o 11 1 0 78.58 68.32 20.07 o -10 2 0 266.92 310.23 32.64 o -9 2 0 14.40 30.14 17.70 o -8 2 0 4.58 -5.99 11.73 o -7 2 0 52.42 85.35 16.75 o -6 2 0 915.28 909.71 37.14 o -5 2 0 102.67 138.74 14.74 o -4 2 0 121.01 189.36 11.19 o -3 2 0 348.24 425.32 13.23 o -2 2 0 12181.94 13675.19 90.73 o -1 2 0 21.85 26.52 3.77 o 0 2 0 3786.85 4101.84 33.00 o 1 2 0 625.21 730.45 23.63 o 2 2 0 7295.45 8229.93 58.07 o 3 2 0 4560.34 4576.20 43.96 o 4 2 0 130.07 135.24 9.89 o 5 2 0 1218.81 1255.51 27.49 o 6 2 0 652.77 661.36 22.31 o 7 2 0 704.18 742.01 43.31 o 8 2 0 9.94 11.37 9.04 o 9 2 0 229.23 213.84 22.95 o 10 2 0 34.70 66.16 17.63 o 11 2 0 0.10 7.49 17.08 o -10 3 0 17.53 61.75 19.41 o -9 3 0 102.16 98.63 21.97 o -8 3 0 1.26 16.11 14.40 o -7 3 0 7.45 5.15 13.17 o -6 3 0 447.00 444.87 34.95 o -5 3 0 2325.04 2257.32 38.51 o -4 3 0 230.84 201.03 11.74 o -3 3 0 107.48 135.02 15.48 o -2 3 0 1916.67 1749.59 26.38 o -1 3 0 7823.98 8326.58 63.89 o 0 3 0 85.78 95.52 6.26 o 1 3 0 18185.33 20645.65 125.10 o 2 3 0 1928.64 2156.57 23.50 o 3 3 0 141.82 139.75 8.05 o 4 3 0 249.01 243.75 11.91 o 5 3 0 4256.29 4435.05 53.33 o 6 3 0 142.62 162.24 13.50 o 7 3 0 314.56 327.65 19.83 o 8 3 0 1376.05 1328.07 36.52 o 9 3 0 389.17 386.88 46.58 o 10 3 0 8.95 30.27 17.14 o 11 3 0 32.44 61.48 18.29 o -9 4 0 0.49 13.53 23.23 o -8 4 0 18.25 66.65 19.29 o -7 4 0 278.19 269.55 28.47 o -6 4 0 256.57 253.70 25.25 o -5 4 0 9.55 26.91 12.91 o -4 4 0 40.47 27.02 7.77 o -3 4 0 781.38 801.85 20.96 o -2 4 0 71.48 97.51 12.26 o -1 4 0 2514.93 2622.16 34.25 o 0 4 0 962.44 1005.53 19.10 o 1 4 0 5407.49 6284.68 51.89 o 2 4 0 1620.31 1794.09 36.65 o 3 4 0 5488.07 5676.77 50.36 o 4 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29.23 13.30 o -2 8 0 1229.85 1067.72 53.74 o -1 8 0 258.79 234.84 26.23 o 0 8 0 388.57 402.45 26.98 o 1 8 0 126.35 136.94 17.48 o 2 8 0 911.55 824.41 34.75 o 3 8 0 1276.26 1211.85 42.46 o 4 8 0 156.18 157.69 19.57 o 5 8 0 74.67 84.24 17.07 o 6 8 0 1457.69 1301.50 50.03 o 7 8 0 814.48 870.37 45.38 o 8 8 0 649.54 587.83 39.30 o 9 8 0 28.02 49.32 17.96 o 10 8 0 197.29 224.62 29.50 o -6 9 0 19.16 65.16 18.55 o -5 9 0 1.47 27.54 14.45 o -4 9 0 16.37 20.16 14.31 o -3 9 0 94.62 133.84 21.21 o -2 9 0 44.23 47.69 14.01 o -1 9 0 50.63 51.22 14.61 o 0 9 0 40.27 42.58 19.73 o 1 9 0 562.95 518.78 31.35 o 2 9 0 34.61 37.66 13.73 o 3 9 0 38.38 45.80 14.15 o 4 9 0 1.52 23.13 11.74 o 5 9 0 299.38 300.65 27.86 o 6 9 0 5.50 17.79 13.64 o 7 9 0 33.45 67.92 27.61 o 8 9 0 44.77 65.92 32.72 o 9 9 0 3.44 43.37 36.90 o 10 9 0 59.98 135.65 24.81 o -5 10 0 47.00 41.72 29.70 o -4 10 0 31.99 33.71 28.85 o -3 10 0 80.42 124.77 33.76 o -2 10 0 58.63 32.86 24.22 o -1 10 0 225.33 246.24 25.59 o 0 10 0 68.73 70.63 16.84 o 1 10 0 49.19 67.48 16.56 o 2 10 0 418.14 399.44 31.26 o 3 10 0 13.37 10.72 13.00 o 4 10 0 43.38 35.92 14.81 o 5 10 0 5.48 33.29 14.86 o 6 10 0 352.19 353.43 33.15 o 7 10 0 1.21 18.10 13.91 o 8 10 0 65.67 67.36 20.78 o 9 10 0 86.21 148.37 57.67 o -4 11 0 11.46 40.82 29.98 o -3 11 0 121.10 163.79 39.52 o -2 11 0 0.14 19.65 21.79 o -1 11 0 123.15 110.15 32.29 o 0 11 0 52.45 55.58 18.57 o 1 11 0 236.58 265.70 28.42 o 2 11 0 21.09 24.74 14.62 o 3 11 0 107.74 109.16 21.22 o 4 11 0 99.33 99.47 42.43 o 5 11 0 83.42 138.47 23.62 o 6 11 0 1.55 13.55 14.67 o 7 11 0 36.57 26.02 22.61 o 8 11 0 30.95 62.87 20.97 o -2 12 0 100.78 142.56 42.29 o -1 12 0 131.90 147.02 37.83 o 0 12 0 204.40 183.97 29.08 o 1 12 0 11.78 25.92 14.93 o 2 12 0 50.03 29.88 15.35 o 3 12 0 7.70 25.25 14.69 o 4 12 0 3.20 9.88 13.38 o 5 12 0 16.65 48.73 19.15 o 6 12 0 10.08 27.06 17.88 o 7 12 0 11.59 44.76 19.91 o 0 13 0 94.40 113.37 38.67 o 1 13 0 16.06 61.11 44.15 o 2 13 0 13.34 29.37 21.09 o 3 13 0 6.89 47.93 19.43 o 4 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o -2 -4 1 2086.54 2132.15 47.17 o -1 -4 1 768.54 784.44 20.24 o 0 -4 1 4861.66 5110.93 53.51 o 1 -4 1 3.97 8.55 4.80 o 2 -4 1 18.57 25.43 6.19 o 3 -4 1 625.23 613.72 19.47 o 4 -4 1 2010.78 1895.31 36.01 o 5 -4 1 3.51 -0.56 7.30 o 6 -4 1 3.62 9.22 11.20 o 7 -4 1 549.33 502.70 35.39 o 8 -4 1 173.08 165.43 25.28 o 9 -4 1 115.86 103.36 23.23 o -11 -3 1 106.56 128.44 34.50 o -10 -3 1 3.06 31.45 14.69 o -9 -3 1 104.49 147.19 19.50 o -8 -3 1 0.07 7.18 8.62 o -7 -3 1 194.00 206.34 17.06 o -6 -3 1 429.36 399.83 22.66 o -5 -3 1 3717.07 3718.79 49.29 o -4 -3 1 789.93 790.81 19.81 o -3 -3 1 633.09 588.55 14.52 o -2 -3 1 2540.44 2619.29 62.61 o -1 -3 1 29207.51 30473.78 218.05 o 0 -3 1 8012.06 9211.40 66.44 o 1 -3 1 2282.35 2530.33 30.99 o 2 -3 1 1224.27 1214.21 25.69 o 3 -3 1 431.35 422.10 18.03 o 4 -3 1 342.66 390.69 20.33 o 5 -3 1 508.30 469.53 19.07 o 6 -3 1 201.98 195.55 22.26 o 7 -3 1 5.24 13.37 13.30 o 8 -3 1 437.63 422.72 45.90 o 9 -3 1 177.27 210.71 28.19 o 10 -3 1 13.13 3.67 25.29 o -11 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28.79 o 8 9 15 119.81 119.93 26.57 o 2 10 15 11.55 47.43 30.26 o 3 10 15 115.53 95.58 33.71 o 4 10 15 46.95 86.38 31.84 o 5 10 15 22.22 46.80 27.78 o 6 10 15 15.57 90.76 19.81 o 7 10 15 181.41 218.33 29.73 o 4 11 15 52.81 73.79 38.00 o 5 11 15 8.27 36.75 32.18 o 2 2 16 56.59 92.83 20.95 o 3 2 16 47.54 105.36 23.31 o 4 2 16 187.45 252.63 31.06 o 1 3 16 5.99 67.52 28.85 o 2 3 16 59.83 109.69 21.98 o 3 3 16 87.92 150.41 29.64 o 4 3 16 50.16 118.98 22.71 o 5 3 16 16.71 21.34 17.00 o 1 4 16 118.03 170.28 38.28 o 2 4 16 64.83 119.02 36.13 o 3 4 16 67.04 89.18 60.81 o 4 4 16 118.18 128.99 24.20 o 5 4 16 19.80 54.22 19.58 o 6 4 16 2.39 33.03 43.33 o 2 5 16 381.01 363.71 54.48 o 3 5 16 64.48 134.90 24.29 o 4 5 16 10.38 80.03 21.12 o 5 5 16 17.71 68.88 20.87 o 6 5 16 160.56 158.52 28.09 o 7 5 16 6.19 -1.71 20.85 o 1 6 16 84.52 169.72 42.91 o 2 6 16 0.57 15.81 27.38 o 3 6 16 78.85 114.72 36.92 o 4 6 16 5.26 36.67 16.99 o 5 6 16 4.66 62.19 30.69 o 6 6 16 0.29 23.54 31.14 o 7 6 16 66.86 84.24 25.08 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