#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2207662.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_2207662_Fobs loop_ _publ_author_name 'Niu, Xue-Li' 'Dou, Jian-Min' 'Hu, Chang-Wen' 'Li, Da-Cheng' 'Wang, Da-Qi' _publ_section_title ; Poly[[(1,10-phenanthroline)(\m~3~-pyridine-2,3-dicarboxylato)manganese(II)] monohydrate] ; _journal_coeditor_code SU6239 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2507 _journal_page_last m2509 _journal_volume 61 _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 109.939 _cell_angle_gamma 90.000 _cell_length_a 11.6486 _cell_length_b 11.7737 _cell_length_c 13.2917 _exptl_crystal_F_000 852.00 _reflns_d_resolution_high 0.7484 _[local]_cod_data_source_file su6239Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 050624g in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 228.90 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 5443.97 4336.10 122.42 o 4 0 0 633.61 563.76 21.75 o 6 0 0 123.08 109.25 15.88 o 8 0 0 1.49 32.99 17.29 o 10 0 0 1952.23 1890.56 102.67 o 12 0 0 583.19 632.89 82.54 o 14 0 0 651.76 649.21 94.07 o 1 1 0 25040.97 32217.90 387.81 o 2 1 0 228.63 285.23 14.40 o 3 1 0 1315.76 1754.89 70.07 o 4 1 0 58.90 104.49 10.65 o 5 1 0 613.63 664.21 18.79 o 6 1 0 753.43 620.22 19.70 o 7 1 0 937.10 1003.27 27.51 o 8 1 0 469.34 508.84 38.12 o 9 1 0 556.10 495.84 47.88 o 10 1 0 179.73 190.26 32.60 o 11 1 0 476.75 612.74 53.42 o 12 1 0 41.35 41.91 30.79 o 13 1 0 377.98 554.65 60.50 o 14 1 0 3.37 10.87 39.18 o 0 2 0 2222.43 1664.48 49.15 o 1 2 0 542.84 548.03 10.36 o 2 2 0 33.01 163.67 13.47 o 3 2 0 15.32 5.24 5.56 o 4 2 0 237.51 368.43 17.04 o 5 2 0 4113.25 4153.21 58.93 o 6 2 0 5.35 10.56 7.35 o 7 2 0 3860.03 3824.81 120.89 o 8 2 0 123.81 122.64 20.08 o 9 2 0 271.92 373.48 29.88 o 10 2 0 280.45 199.49 38.10 o 11 2 0 64.02 31.98 27.39 o 12 2 0 2.09 29.93 32.37 o 13 2 0 0.75 7.74 33.78 o 14 2 0 15.10 75.94 43.28 o 1 3 0 18.80 0.28 4.76 o 2 3 0 608.59 368.45 9.73 o 3 3 0 881.24 1050.87 28.10 o 4 3 0 2060.44 2590.12 52.10 o 5 3 0 494.19 544.12 23.58 o 6 3 0 1743.05 1727.46 45.33 o 7 3 0 495.70 498.40 30.01 o 8 3 0 922.05 917.23 66.56 o 9 3 0 74.18 65.49 20.01 o 10 3 0 647.10 651.10 50.17 o 11 3 0 0.06 -14.95 26.14 o 12 3 0 2.73 -2.19 27.36 o 13 3 0 12.40 30.15 35.77 o 14 3 0 32.16 83.31 44.64 o 0 4 0 1526.75 1204.34 49.22 o 1 4 0 12.69 -5.95 5.95 o 2 4 0 92.11 45.33 5.60 o 3 4 0 4584.88 4682.95 48.57 o 4 4 0 1369.93 1202.81 37.51 o 5 4 0 46.18 62.74 13.05 o 6 4 0 627.13 550.42 28.15 o 7 4 0 2451.72 2508.94 62.18 o 8 4 0 990.12 1028.62 41.04 o 9 4 0 324.66 386.55 32.58 o 10 4 0 0.43 -19.22 19.80 o 11 4 0 1.48 29.36 25.83 o 12 4 0 27.21 -23.40 30.17 o 13 4 0 24.57 -5.44 36.10 o 14 4 0 0.33 139.62 69.03 o 1 5 0 8.24 28.05 9.81 o 2 5 0 7.24 18.73 6.41 o 3 5 0 3949.31 4733.22 63.17 o 4 5 0 4585.33 4395.36 54.74 o 5 5 0 810.16 847.49 40.57 o 6 5 0 1022.73 800.27 35.64 o 7 5 0 0.05 -0.14 12.97 o 8 5 0 428.02 408.60 32.40 o 9 5 0 108.25 156.19 27.23 o 10 5 0 19.70 23.21 20.19 o 11 5 0 223.38 191.06 30.60 o 12 5 0 1.14 -14.96 33.12 o 13 5 0 113.55 171.19 49.13 o 0 6 0 1456.04 1353.30 62.92 o 1 6 0 333.51 361.25 22.95 o 2 6 0 4059.67 4025.77 82.47 o 3 6 0 71.71 73.48 11.11 o 4 6 0 3513.60 3621.98 58.77 o 5 6 0 105.00 116.75 29.76 o 6 6 0 449.96 561.10 51.44 o 7 6 0 214.50 191.28 26.10 o 8 6 0 48.17 43.21 19.77 o 9 6 0 43.65 54.97 23.10 o 10 6 0 349.48 365.54 36.42 o 11 6 0 17.32 5.69 25.13 o 12 6 0 453.26 433.85 59.76 o 13 6 0 18.94 1.81 41.36 o 1 7 0 2286.61 2075.29 60.74 o 2 7 0 1200.92 1076.22 29.34 o 3 7 0 1597.49 1496.11 33.45 o 4 7 0 1564.56 1293.41 41.67 o 5 7 0 163.39 132.45 20.06 o 6 7 0 277.28 265.89 43.32 o 7 7 0 3.02 -6.61 16.35 o 8 7 0 62.32 37.92 19.35 o 9 7 0 626.91 713.04 47.43 o 10 7 0 49.61 81.47 27.81 o 11 7 0 194.61 277.17 37.59 o 12 7 0 2.00 10.98 31.01 o 13 7 0 171.86 161.05 89.03 o 0 8 0 1.32 35.39 22.49 o 1 8 0 1008.91 996.27 41.31 o 2 8 0 1376.17 1422.71 40.97 o 3 8 0 1829.57 1892.91 70.21 o 4 8 0 114.47 97.01 39.72 o 5 8 0 1546.06 1530.21 50.00 o 6 8 0 7.46 2.45 15.77 o 7 8 0 732.53 728.83 38.76 o 8 8 0 202.51 149.87 33.18 o 9 8 0 161.19 170.37 40.39 o 10 8 0 0.75 -10.05 25.75 o 11 8 0 107.79 72.63 30.97 o 12 8 0 24.79 -0.70 36.76 o 1 9 0 115.46 123.10 15.58 o 2 9 0 1674.34 1544.40 43.99 o 3 9 0 61.30 62.71 20.87 o 4 9 0 1507.48 1579.74 61.87 o 5 9 0 3.74 14.09 19.55 o 6 9 0 429.94 519.53 45.84 o 7 9 0 6.20 -18.54 18.54 o 8 9 0 118.99 113.52 27.61 o 9 9 0 1.34 -24.47 24.47 o 10 9 0 205.30 187.08 40.58 o 11 9 0 11.90 -34.01 34.01 o 0 10 0 84.31 76.59 23.24 o 1 10 0 562.73 558.39 27.12 o 2 10 0 107.75 120.25 28.35 o 3 10 0 753.23 695.51 41.50 o 4 10 0 75.87 51.53 22.24 o 5 10 0 32.94 46.18 28.19 o 6 10 0 106.65 129.67 38.22 o 7 10 0 7.93 17.31 31.37 o 8 10 0 41.87 12.38 29.78 o 9 10 0 143.31 147.11 36.19 o 10 10 0 14.15 6.25 34.77 o 11 10 0 55.30 78.98 41.93 o 1 11 0 588.07 578.98 32.11 o 2 11 0 261.78 231.90 30.74 o 3 11 0 234.94 176.17 31.65 o 4 11 0 8.18 5.96 23.21 o 5 11 0 272.76 379.57 88.25 o 6 11 0 20.57 -4.61 26.79 o 7 11 0 2.89 -11.44 28.53 o 8 11 0 7.29 -18.87 29.09 o 9 11 0 262.81 234.78 44.91 o 10 11 0 22.52 7.42 36.89 o 0 12 0 627.74 768.51 57.82 o 1 12 0 0.08 -12.84 26.29 o 2 12 0 587.56 579.27 55.03 o 3 12 0 0.08 -8.41 35.20 o 4 12 0 691.73 788.07 88.90 o 5 12 0 590.16 443.72 70.90 o 6 12 0 0.96 1.37 43.49 o 7 12 0 30.08 71.21 49.78 o 8 12 0 53.36 1.37 44.30 o 1 13 0 244.93 270.90 44.31 o 2 13 0 23.50 18.95 31.08 o 3 13 0 147.28 111.77 44.64 o 4 13 0 27.27 41.86 50.59 o 5 13 0 81.75 66.48 51.40 o 6 13 0 181.46 150.46 65.23 o 7 13 0 0.39 60.87 56.26 o 2 14 0 138.47 223.18 48.38 o 3 14 0 20.68 -1.48 31.66 o 4 14 0 0.09 -4.68 66.17 o 5 14 0 773.20 882.74 153.56 o 6 14 0 34.15 67.11 43.90 o 3 15 0 27.70 54.37 45.26 o 4 15 0 80.80 88.13 55.95 o -13 0 1 147.48 116.25 56.01 o -11 0 1 7.78 14.83 36.32 o -9 0 1 2981.35 3317.24 132.69 o -7 0 1 651.10 730.47 32.27 o -5 0 1 4257.87 4826.36 94.47 o -3 0 1 34847.14 37288.28 554.28 o -1 0 1 13101.74 11839.11 251.43 o 1 0 1 1310.02 2925.64 70.65 o 3 0 1 48.71 106.25 11.26 o 5 0 1 15577.73 17327.89 279.15 o 7 0 1 4525.78 4479.24 178.58 o 9 0 1 1842.92 1624.05 89.58 o 11 0 1 372.17 456.99 68.41 o 13 0 1 248.46 215.69 65.11 o -14 1 1 42.22 -22.37 49.78 o -13 1 1 3.28 -2.78 31.54 o -12 1 1 10.61 0.22 25.99 o -11 1 1 480.91 522.55 48.37 o -10 1 1 4.41 -1.47 19.93 o -9 1 1 591.00 578.88 30.96 o -8 1 1 356.43 362.25 25.69 o -7 1 1 94.08 122.90 12.31 o -6 1 1 1545.28 1367.82 43.04 o -5 1 1 95.13 96.06 9.89 o -4 1 1 437.41 389.54 10.29 o -3 1 1 4937.13 4631.91 58.07 o -2 1 1 1181.57 1785.96 52.86 o -1 1 1 2336.05 2525.16 38.50 o 0 1 1 507.19 1291.12 21.88 o 1 1 1 419.66 584.22 13.41 o 2 1 1 191.44 110.07 6.75 o 3 1 1 886.63 1104.42 24.56 o 4 1 1 9418.33 9593.82 114.35 o 5 1 1 394.72 372.91 15.19 o 6 1 1 2709.19 2885.77 79.93 o 7 1 1 225.57 203.13 15.81 o 8 1 1 568.96 571.68 39.72 o 9 1 1 103.39 99.04 25.83 o 10 1 1 649.36 770.57 54.43 o 11 1 1 175.23 134.08 34.17 o 12 1 1 122.96 93.76 35.35 o 13 1 1 0.86 -4.73 35.08 o 14 1 1 70.27 86.16 62.80 o -14 2 1 143.71 204.78 55.73 o -13 2 1 1.67 -27.60 27.60 o -12 2 1 140.80 187.40 35.97 o -11 2 1 21.18 3.09 23.67 o -10 2 1 2332.70 2205.73 78.76 o -9 2 1 582.79 595.02 34.31 o -8 2 1 2890.13 2935.97 66.75 o -7 2 1 330.73 313.04 22.89 o -6 2 1 1634.00 1678.52 38.44 o -5 2 1 142.52 64.26 14.59 o -4 2 1 4653.15 5667.52 158.43 o -3 2 1 94.96 49.80 8.16 o -2 2 1 4325.79 5616.40 143.57 o -1 2 1 2139.01 2939.73 38.19 o 0 2 1 35.10 14.79 5.62 o 1 2 1 9798.74 9817.87 110.20 o 2 2 1 2358.31 2761.42 42.19 o 3 2 1 25.05 25.24 4.82 o 4 2 1 4388.37 4595.11 62.48 o 5 2 1 296.64 183.68 12.94 o 6 2 1 113.90 112.81 19.63 o 7 2 1 84.00 61.57 13.83 o 8 2 1 131.28 111.06 18.65 o 9 2 1 381.95 428.14 32.23 o 10 2 1 142.39 135.46 31.11 o 11 2 1 114.50 173.43 34.36 o 12 2 1 308.15 294.65 44.82 o 13 2 1 28.83 47.96 46.29 o 14 2 1 158.86 137.44 65.54 o -14 3 1 9.02 23.96 47.54 o -13 3 1 103.19 76.75 36.85 o -12 3 1 3.54 -6.27 28.88 o -11 3 1 601.33 728.93 69.43 o -10 3 1 253.94 256.60 28.87 o -9 3 1 2358.77 2223.43 61.43 o -8 3 1 377.56 362.67 46.45 o -7 3 1 996.09 891.16 33.41 o -6 3 1 48.50 35.93 12.28 o -5 3 1 235.86 241.60 18.53 o -4 3 1 19.87 35.65 9.36 o -3 3 1 959.95 767.56 23.28 o -2 3 1 574.82 632.69 16.48 o -1 3 1 188.73 319.08 11.93 o 0 3 1 990.16 1081.24 25.03 o 1 3 1 6471.37 6703.67 69.99 o 2 3 1 3116.19 3164.98 44.20 o 3 3 1 3208.35 3356.50 83.63 o 4 3 1 190.46 209.79 24.03 o 5 3 1 3658.74 3695.96 85.11 o 6 3 1 9.68 16.04 11.22 o 7 3 1 1297.10 1305.85 78.87 o 8 3 1 9.77 10.31 15.21 o 9 3 1 0.20 -10.22 16.99 o 10 3 1 137.51 117.22 30.81 o 11 3 1 300.49 239.73 56.97 o 12 3 1 3.20 5.65 29.78 o 13 3 1 203.87 167.37 42.74 o 14 3 1 10.02 -1.99 57.44 o -14 4 1 1.11 -36.84 36.84 o -13 4 1 0.52 30.34 36.15 o -12 4 1 150.74 164.85 37.23 o -11 4 1 20.53 -1.67 27.93 o -10 4 1 466.14 629.50 42.84 o -9 4 1 23.02 54.62 19.49 o -8 4 1 349.89 380.74 30.00 o -7 4 1 8.07 -11.92 11.92 o -6 4 1 459.10 444.39 50.13 o -5 4 1 46.08 92.73 14.63 o -4 4 1 2082.02 2136.70 47.96 o -3 4 1 1799.82 1503.48 23.94 o -2 4 1 91.60 97.38 9.46 o -1 4 1 0.88 42.07 12.37 o 0 4 1 707.60 768.12 22.58 o 1 4 1 47.53 75.28 9.17 o 2 4 1 1645.88 1576.04 23.10 o 3 4 1 522.49 469.04 13.12 o 4 4 1 2560.70 2295.61 106.24 o 5 4 1 109.39 81.61 14.08 o 6 4 1 3256.70 3169.49 69.23 o 7 4 1 640.99 574.16 31.23 o 8 4 1 5.16 8.39 15.68 o 9 4 1 81.09 93.84 23.37 o 10 4 1 190.97 168.61 27.55 o 11 4 1 33.11 14.53 38.00 o 12 4 1 155.86 210.51 43.84 o 13 4 1 4.40 -35.46 35.46 o -14 5 1 112.40 104.67 75.26 o -13 5 1 34.22 42.30 40.82 o -12 5 1 11.73 -0.08 31.65 o -11 5 1 18.75 34.81 23.56 o -10 5 1 150.89 155.70 31.69 o -9 5 1 586.19 561.62 38.19 o -8 5 1 298.47 297.40 28.54 o -7 5 1 573.35 565.75 70.68 o -6 5 1 1709.24 1786.33 79.72 o -5 5 1 165.42 209.85 19.94 o -4 5 1 1618.63 1775.27 40.83 o -3 5 1 426.41 485.88 14.24 o -2 5 1 1683.20 1825.15 38.45 o -1 5 1 277.46 221.23 14.34 o 0 5 1 50.50 36.02 13.74 o 1 5 1 645.88 527.00 23.11 o 2 5 1 16.44 21.16 5.82 o 3 5 1 2230.18 2207.50 34.88 o 4 5 1 1079.11 863.30 18.88 o 5 5 1 540.43 468.23 25.94 o 6 5 1 529.65 541.68 29.05 o 7 5 1 157.67 126.06 19.27 o 8 5 1 1637.89 1726.51 59.07 o 9 5 1 1214.28 1101.94 47.11 o 10 5 1 333.00 354.05 48.27 o 11 5 1 92.27 107.22 66.57 o 12 5 1 51.08 71.24 38.03 o 13 5 1 50.23 93.63 41.06 o -13 6 1 100.91 178.24 47.81 o -12 6 1 32.34 2.25 29.09 o -11 6 1 1.24 2.17 24.23 o -10 6 1 50.44 62.24 23.79 o -9 6 1 558.97 634.19 43.17 o -8 6 1 8.27 15.64 17.11 o -7 6 1 2296.53 2134.35 60.31 o -6 6 1 36.13 42.83 16.24 o -5 6 1 3215.37 3350.83 71.76 o -4 6 1 1633.09 1673.27 29.42 o -3 6 1 2695.61 2706.02 45.12 o -2 6 1 736.11 786.01 27.62 o -1 6 1 2452.65 2307.72 74.42 o 0 6 1 516.25 497.24 21.83 o 1 6 1 250.59 248.57 24.88 o 2 6 1 477.07 419.80 21.40 o 3 6 1 770.71 698.21 17.16 o 4 6 1 505.62 536.75 26.42 o 5 6 1 731.70 670.80 31.12 o 6 6 1 6.69 -12.08 13.20 o 7 6 1 667.02 672.94 36.75 o 8 6 1 255.61 246.65 28.27 o 9 6 1 2214.61 2007.92 78.19 o 10 6 1 57.03 33.85 25.29 o 11 6 1 379.22 344.84 43.92 o 12 6 1 1.19 52.05 39.41 o 13 6 1 55.71 75.20 75.82 o -13 7 1 123.62 257.33 54.38 o -12 7 1 110.87 114.59 34.96 o -11 7 1 3.95 -10.88 35.78 o -10 7 1 3.49 -20.13 21.28 o -9 7 1 13.19 -6.01 21.49 o -8 7 1 596.00 643.39 70.14 o -7 7 1 82.86 64.93 21.95 o -6 7 1 1457.17 1405.15 47.20 o -5 7 1 1008.71 965.39 36.74 o -4 7 1 999.80 946.66 41.55 o -3 7 1 0.51 1.80 8.35 o -2 7 1 2452.71 2262.62 49.96 o -1 7 1 496.47 485.66 21.82 o 0 7 1 0.94 8.71 10.25 o 1 7 1 2345.71 2293.87 52.60 o 2 7 1 252.27 291.70 18.16 o 3 7 1 1684.62 1608.23 31.08 o 4 7 1 334.66 384.54 50.93 o 5 7 1 131.20 125.00 31.74 o 6 7 1 677.15 688.64 33.95 o 7 7 1 8.08 -16.12 16.12 o 8 7 1 1370.98 1531.10 56.63 o 9 7 1 8.66 -8.38 21.18 o 10 7 1 198.34 279.85 83.97 o 11 7 1 17.31 40.30 30.58 o 12 7 1 89.42 108.34 54.64 o -12 8 1 215.86 249.16 42.44 o -11 8 1 1.70 -10.29 28.19 o -10 8 1 161.26 161.61 32.13 o -9 8 1 99.07 88.36 25.83 o -8 8 1 253.50 289.28 32.39 o -7 8 1 23.84 50.58 20.16 o -6 8 1 85.57 77.66 19.92 o -5 8 1 246.13 288.11 30.22 o -4 8 1 224.65 275.42 71.74 o -3 8 1 149.98 161.58 16.77 o -2 8 1 970.59 963.32 32.95 o -1 8 1 38.68 38.58 10.46 o 0 8 1 1579.13 1560.27 45.05 o 1 8 1 406.90 490.62 44.99 o 2 8 1 3077.83 3160.06 57.67 o 3 8 1 75.95 89.44 21.27 o 4 8 1 1280.62 1294.33 54.23 o 5 8 1 80.66 44.36 16.79 o 6 8 1 201.35 183.61 26.20 o 7 8 1 98.33 107.17 23.96 o 8 8 1 23.84 16.05 22.51 o 9 8 1 163.85 192.44 35.66 o 10 8 1 13.33 0.93 29.37 o 11 8 1 96.57 69.21 37.54 o 12 8 1 25.53 5.51 35.06 o -12 9 1 0.68 1.59 34.80 o -11 9 1 213.48 200.66 38.81 o -10 9 1 14.21 11.33 39.12 o -9 9 1 365.25 423.42 40.56 o -8 9 1 97.61 80.19 24.52 o -7 9 1 126.73 118.97 25.11 o -6 9 1 103.71 100.54 33.27 o -5 9 1 84.34 41.87 21.48 o -4 9 1 73.60 82.79 43.49 o -3 9 1 179.70 202.15 27.01 o -2 9 1 61.99 51.73 12.93 o -1 9 1 1152.59 1135.53 33.70 o 0 9 1 0.00 -12.21 12.21 o 1 9 1 2540.20 2413.61 51.65 o 2 9 1 0.07 -11.00 11.00 o 3 9 1 1396.92 1325.66 55.83 o 4 9 1 535.29 514.86 45.70 o 5 9 1 85.66 74.02 24.65 o 6 9 1 134.14 69.74 42.27 o 7 9 1 35.12 5.26 24.90 o 8 9 1 9.72 -4.52 26.73 o 9 9 1 0.97 -26.98 26.98 o 10 9 1 43.66 13.57 33.11 o 11 9 1 7.97 3.69 42.92 o -11 10 1 4.75 -6.08 33.55 o -10 10 1 129.61 163.71 41.70 o -9 10 1 18.80 -23.92 27.00 o -8 10 1 44.16 72.75 29.15 o -7 10 1 287.12 305.06 40.01 o -6 10 1 25.04 35.40 23.48 o -5 10 1 120.43 132.53 26.07 o -4 10 1 178.80 215.19 33.21 o -3 10 1 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