#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/61/2226162.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_2226162_Fobs loop_ _publ_author_name 'He, Tian-Jing' 'Tan, Yan-Shu' 'Gu, Yun-Qiong' 'Chen, Zhen-Feng' 'Liang, Hong' _publ_section_title ; Bis[4-amino-N-(pyrimidin-2-yl)benzenesulfonamidato](2,2'-bipyridine)manganese(II) ; _journal_coeditor_code HG2677 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m684 _journal_page_last m685 _journal_volume 66 _journal_year 2010 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.973 _cell_angle_gamma 90.000 _cell_length_a 20.1213 _cell_length_b 17.5552 _cell_length_c 17.9560 _exptl_crystal_F_000 2920.00 _reflns_d_resolution_high 0.8302 _[local]_cod_data_source_file hg2677Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' _w041225a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 682.24 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' 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 4 0 0 197684.83 196085.67 1837.99 o 6 0 0 259983.53 263246.03 2221.94 o 8 0 0 63297.87 65214.38 899.59 o 10 0 0 5266.01 5656.12 281.00 o 12 0 0 55322.21 60600.90 1605.93 o 14 0 0 15746.03 15226.77 504.85 o 16 0 0 1243.97 993.95 257.05 o 18 0 0 4.78 198.17 92.78 o 20 0 0 623.71 467.36 321.20 o 22 0 0 233.84 204.63 166.92 o 3 1 0 31653.69 29916.97 403.04 o 5 1 0 62520.46 62978.44 718.79 o 7 1 0 461.56 483.66 76.29 o 9 1 0 64604.83 68767.70 687.46 o 11 1 0 86827.40 98720.40 758.57 o 13 1 0 2520.53 3293.14 172.89 o 15 1 0 11370.80 10789.22 463.68 o 17 1 0 17167.16 19315.25 474.67 o 19 1 0 808.66 713.93 109.96 o 21 1 0 746.09 550.18 141.79 o 23 1 0 3253.74 2500.84 331.57 o 2 2 0 776.93 830.95 90.30 o 4 2 0 707.87 550.77 88.82 o 6 2 0 43154.97 39785.41 505.59 o 8 2 0 10304.30 9380.09 198.12 o 10 2 0 2516.37 2337.67 120.88 o 12 2 0 3644.17 3861.89 174.95 o 14 2 0 12075.14 12610.74 410.54 o 16 2 0 3225.20 2881.57 336.62 o 18 2 0 309.27 227.94 87.01 o 20 2 0 734.85 424.26 133.95 o 22 2 0 467.43 470.86 99.07 o 1 3 0 1243.27 930.83 76.12 o 3 3 0 25587.06 25002.48 476.99 o 5 3 0 5368.47 5395.95 142.41 o 7 3 0 4933.60 4505.48 142.22 o 9 3 0 1079.05 1111.77 94.00 o 11 3 0 22519.21 24412.28 370.11 o 13 3 0 192.86 280.63 62.30 o 15 3 0 3908.61 3919.42 291.53 o 17 3 0 111.03 170.11 67.11 o 19 3 0 2162.49 1896.03 263.26 o 21 3 0 2183.08 2514.48 367.38 o 0 4 0 85318.13 85602.78 846.21 o 2 4 0 7388.17 7582.43 161.96 o 4 4 0 3330.82 2935.68 195.90 o 6 4 0 4446.48 4788.93 143.85 o 8 4 0 22621.05 23125.79 324.39 o 10 4 0 8327.88 7511.81 197.33 o 12 4 0 2381.36 2539.43 183.10 o 14 4 0 1361.48 1045.59 129.20 o 16 4 0 12464.99 13319.16 428.77 o 18 4 0 126.19 267.61 92.24 o 20 4 0 3193.72 4182.01 463.66 o 22 4 0 1134.39 1108.09 281.17 o 1 5 0 67.04 242.34 82.02 o 3 5 0 771.37 630.94 163.64 o 5 5 0 1278.02 1105.52 148.48 o 7 5 0 544.01 366.52 74.01 o 9 5 0 765.28 650.34 68.28 o 11 5 0 1326.24 1067.46 193.40 o 13 5 0 93.40 213.80 52.74 o 15 5 0 2473.86 2427.49 190.07 o 17 5 0 776.35 514.95 102.97 o 19 5 0 452.97 329.74 106.72 o 21 5 0 905.16 717.97 169.24 o 0 6 0 133951.98 137622.50 1672.62 o 2 6 0 55054.90 56513.23 491.29 o 4 6 0 186.52 122.31 77.88 o 6 6 0 36110.55 35929.50 708.73 o 8 6 0 34940.63 39039.45 768.56 o 10 6 0 1414.57 1368.86 97.48 o 12 6 0 1584.82 1334.72 122.77 o 14 6 0 8899.49 9422.58 318.81 o 16 6 0 1019.20 814.55 106.07 o 18 6 0 21.24 100.27 76.78 o 20 6 0 165.43 318.51 155.54 o 22 6 0 833.70 779.84 454.75 o 1 7 0 26312.49 27483.91 370.39 o 3 7 0 13647.75 12992.55 368.19 o 5 7 0 880.32 811.58 132.57 o 7 7 0 1324.25 1491.08 199.56 o 9 7 0 622.34 530.21 124.72 o 11 7 0 1369.34 1252.19 185.76 o 13 7 0 133.33 270.22 63.04 o 15 7 0 5133.72 4929.05 279.62 o 17 7 0 1945.31 2208.67 199.09 o 19 7 0 166.55 234.31 100.44 o 21 7 0 18.55 304.21 180.16 o 0 8 0 26528.45 25756.54 526.72 o 2 8 0 1119.50 1860.38 120.83 o 4 8 0 7279.82 7910.28 225.43 o 6 8 0 67.28 158.87 86.83 o 8 8 0 334.86 426.81 101.27 o 10 8 0 885.35 820.14 121.19 o 12 8 0 2569.62 2982.48 247.13 o 14 8 0 374.21 316.05 82.54 o 16 8 0 1626.49 1376.95 215.72 o 18 8 0 8.20 197.33 109.13 o 20 8 0 128.27 175.05 132.95 o 1 9 0 4112.07 4345.53 177.20 o 3 9 0 7581.93 7784.23 200.79 o 5 9 0 4623.32 4370.15 145.99 o 7 9 0 3197.77 3252.84 225.09 o 9 9 0 94.98 460.11 131.10 o 11 9 0 3591.70 3230.41 242.11 o 13 9 0 167.28 344.22 155.97 o 15 9 0 1138.46 691.28 190.54 o 17 9 0 39.81 6.05 234.32 o 19 9 0 556.15 487.28 198.12 o 0 10 0 185.50 209.99 127.63 o 2 10 0 15389.20 17636.96 316.12 o 4 10 0 4364.64 5052.12 169.76 o 6 10 0 3490.68 3327.64 234.24 o 8 10 0 160.41 261.96 125.63 o 10 10 0 738.07 822.12 189.29 o 12 10 0 846.29 775.32 196.15 o 14 10 0 2439.07 2642.98 372.65 o 16 10 0 1731.49 1433.24 257.95 o 18 10 0 973.77 1065.70 196.04 o 20 10 0 0.03 422.38 128.85 o 1 11 0 2680.56 2629.39 173.25 o 3 11 0 4297.44 4714.02 190.67 o 5 11 0 1.52 156.62 77.93 o 7 11 0 1350.02 1696.52 187.53 o 9 11 0 781.54 744.66 117.64 o 11 11 0 182.25 415.00 110.38 o 13 11 0 11.75 357.58 107.33 o 15 11 0 595.04 490.27 157.56 o 17 11 0 342.79 556.80 230.06 o 19 11 0 467.24 132.98 180.02 o 0 12 0 512.44 579.80 164.42 o 2 12 0 1128.38 1349.63 207.72 o 4 12 0 5050.02 6034.87 283.63 o 6 12 0 279.88 541.20 132.75 o 8 12 0 144.98 248.61 102.44 o 10 12 0 1067.50 800.67 265.24 o 12 12 0 372.77 448.00 175.43 o 14 12 0 46.52 77.05 141.23 o 16 12 0 1551.36 1762.05 423.22 o 18 12 0 51.98 -167.76 271.72 o 1 13 0 3025.09 3733.07 216.41 o 3 13 0 450.01 393.83 86.94 o 5 13 0 1040.32 822.16 120.89 o 7 13 0 145.25 390.17 121.12 o 9 13 0 2.84 151.83 143.04 o 11 13 0 154.26 176.78 114.91 o 13 13 0 827.26 781.26 203.27 o 15 13 0 548.50 735.42 220.71 o 17 13 0 4.62 179.37 255.28 o 0 14 0 14232.82 15745.88 627.28 o 2 14 0 9.33 116.06 101.60 o 4 14 0 16230.06 18645.27 586.78 o 6 14 0 3621.45 4302.06 366.15 o 8 14 0 7071.57 7346.99 470.78 o 10 14 0 1597.05 1704.44 417.76 o 12 14 0 378.31 650.20 229.10 o 14 14 0 3673.81 4818.90 513.11 o 16 14 0 6.81 527.70 189.29 o 1 15 0 1009.55 1004.32 131.96 o 3 15 0 3935.34 4808.16 269.05 o 5 15 0 1273.00 882.41 121.66 o 7 15 0 7409.97 8203.87 556.65 o 9 15 0 325.30 441.45 301.07 o 11 15 0 1026.65 1103.58 444.58 o 13 15 0 471.56 357.79 174.76 o 15 15 0 50.96 252.10 205.15 o 0 16 0 6.29 278.97 117.47 o 2 16 0 261.50 279.62 91.25 o 4 16 0 1068.69 780.62 185.76 o 6 16 0 1.95 108.34 85.79 o 8 16 0 9484.62 11548.90 728.04 o 10 16 0 463.25 519.75 168.43 o 12 16 0 202.28 141.93 168.71 o 14 16 0 897.17 946.59 300.09 o 1 17 0 1598.24 1584.73 287.91 o 3 17 0 11448.10 12670.51 381.37 o 5 17 0 742.40 913.99 209.26 o 7 17 0 83.94 184.45 252.19 o 9 17 0 392.52 450.17 184.57 o 11 17 0 1884.32 1213.93 275.18 o 13 17 0 190.89 448.73 254.90 o 0 18 0 6246.67 6372.83 573.11 o 2 18 0 1038.37 760.89 144.71 o 4 18 0 0.13 136.21 137.16 o 6 18 0 318.80 426.13 112.40 o 8 18 0 1992.27 1864.26 360.79 o 10 18 0 336.36 243.60 260.07 o 12 18 0 1567.66 1410.20 349.45 o 1 19 0 1891.85 1270.19 352.30 o 3 19 0 8365.63 10569.72 805.28 o 5 19 0 2360.39 1430.73 406.09 o 7 19 0 343.16 459.35 353.52 o 9 19 0 4503.99 5072.29 888.86 o 0 20 0 6413.88 5971.17 863.77 o 2 20 0 545.11 599.13 197.87 o 4 20 0 759.33 587.14 266.22 o 6 20 0 4571.88 4985.76 604.31 o 1 21 0 38.25 391.81 235.14 o -23 1 1 2014.85 1802.44 209.54 o -21 1 1 20.29 254.28 111.13 o -19 1 1 1651.03 1674.82 400.98 o -17 1 1 994.85 1197.96 127.67 o -15 1 1 2771.65 2295.11 191.96 o -13 1 1 2835.00 3018.23 160.24 o -11 1 1 6957.99 7508.12 268.81 o -9 1 1 1664.92 1794.90 112.25 o -7 1 1 6566.59 6259.22 174.26 o -5 1 1 1173.18 1529.27 124.35 o -3 1 1 12326.30 10700.42 175.33 o 3 1 1 16275.29 14853.13 265.28 o 5 1 1 16487.46 16445.55 351.73 o 7 1 1 12914.09 13162.79 273.30 o 9 1 1 226.62 224.28 53.03 o 11 1 1 1498.67 1598.79 156.38 o 13 1 1 749.34 790.67 122.07 o 15 1 1 4186.94 3581.16 303.57 o 17 1 1 6953.07 7236.43 292.85 o 19 1 1 25.11 80.19 97.11 o 21 1 1 841.71 454.04 245.01 o -22 2 1 337.66 470.33 131.57 o -20 2 1 8909.84 9113.12 448.24 o -18 2 1 11326.96 12543.64 367.59 o -16 2 1 1409.80 1327.28 130.10 o -14 2 1 20780.28 22554.48 445.18 o -12 2 1 383.94 246.97 63.54 o -10 2 1 21.36 83.39 67.17 o -8 2 1 4529.33 3943.36 145.15 o -6 2 1 13906.70 13478.55 255.71 o -4 2 1 3568.42 3764.84 138.77 o -2 2 1 2368.57 2746.45 84.65 o 2 2 1 31402.75 30086.72 333.68 o 4 2 1 42005.55 43367.77 388.43 o 6 2 1 2934.61 4009.58 166.43 o 8 2 1 8278.76 7629.61 196.61 o 10 2 1 1382.94 1347.62 105.52 o 12 2 1 1515.30 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