#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/00/2200009.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_2200009_Fobs loop_ _publ_author_name 'Xie, Gang' 'Zeng, Ming-Hua' 'Chen, San-Ping' 'Gao, Sheng-Li' _publ_section_title ; catena-Poly[[aqua(2,2'-bipyridine)manganese(II)]-\m~2~-5-nitrobenzene-1,3-dicarboxylato-\k^3^O:O',O''] ; _journal_coeditor_code AT6039 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2273 _journal_page_last m2275 _journal_volume 61 _journal_year 2005 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 5.2027 _cell_length_b 17.8203 _cell_length_c 19.0427 _exptl_crystal_F_000 892.00 _reflns_d_resolution_high 0.7670 _[local]_cod_data_source_file at6039Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' XB0561M in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 153.23 _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, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 3969.04 3550.71 392.49 o 4 0 0 1483.29 1580.74 174.69 o 6 0 0 170.43 236.88 47.61 o 2 1 0 4472.08 4298.41 474.69 o 3 1 0 197.40 231.09 18.33 o 4 1 0 196.04 151.08 20.59 o 5 1 0 288.16 336.37 35.34 o 6 1 0 8.92 10.20 25.96 o 0 2 0 1359.93 1027.73 82.75 o 1 2 0 2329.40 2427.00 276.81 o 2 2 0 10.28 12.90 10.23 o 3 2 0 17.04 12.32 8.58 o 4 2 0 0.72 -3.12 14.55 o 5 2 0 237.16 258.33 31.18 o 6 2 0 3.17 -6.41 26.17 o 1 3 0 761.09 659.49 53.04 o 2 3 0 40.26 30.57 8.07 o 3 3 0 2.74 -0.98 8.63 o 4 3 0 1.66 -7.36 13.85 o 5 3 0 242.00 219.18 23.17 o 6 3 0 1.65 2.08 25.27 o 0 4 0 1876.91 1738.41 198.62 o 1 4 0 2470.14 2367.81 188.29 o 2 4 0 368.67 382.25 38.76 o 3 4 0 169.14 155.77 12.76 o 4 4 0 525.74 502.63 36.77 o 5 4 0 8.48 0.00 16.58 o 6 4 0 29.17 32.54 26.72 o 1 5 0 9583.42 9448.22 747.56 o 2 5 0 5952.70 6094.09 483.50 o 3 5 0 846.32 863.54 49.58 o 4 5 0 766.99 845.05 60.43 o 5 5 0 264.52 261.77 26.34 o 6 5 0 52.92 50.71 48.17 o 0 6 0 377.16 391.91 33.50 o 1 6 0 7521.51 7331.12 580.80 o 2 6 0 94.85 75.16 10.06 o 3 6 0 2458.73 2442.89 135.54 o 4 6 0 54.98 94.11 15.42 o 5 6 0 614.46 661.61 48.27 o 6 6 0 4.98 12.50 39.98 o 1 7 0 4721.60 4784.92 311.51 o 2 7 0 42.25 27.87 8.80 o 3 7 0 19.79 34.03 11.58 o 4 7 0 52.82 44.37 14.17 o 5 7 0 973.97 1140.91 116.98 o 6 7 0 90.28 68.50 40.48 o 0 8 0 492.96 451.25 48.99 o 1 8 0 683.59 685.87 46.76 o 2 8 0 4.83 9.42 15.15 o 3 8 0 24.24 14.10 11.54 o 4 8 0 191.34 218.37 27.94 o 5 8 0 2.40 9.87 22.95 o 6 8 0 206.74 158.09 45.41 o 1 9 0 2155.25 2076.30 116.21 o 2 9 0 39.18 18.25 10.06 o 3 9 0 31.63 21.54 14.47 o 4 9 0 6.97 -5.60 17.94 o 5 9 0 243.31 265.37 35.54 o 6 9 0 0.19 3.32 39.31 o 0 10 0 209.88 237.90 23.06 o 1 10 0 11.26 8.59 7.75 o 2 10 0 36.19 36.76 13.30 o 3 10 0 919.77 893.88 60.75 o 4 10 0 442.32 447.01 44.16 o 5 10 0 23.96 43.91 26.00 o 6 10 0 1.68 -12.02 39.02 o 1 11 0 93.55 88.02 10.41 o 2 11 0 1634.00 1679.21 109.94 o 3 11 0 8.15 31.11 14.06 o 4 11 0 85.09 94.82 59.08 o 5 11 0 77.79 108.27 36.68 o 0 12 0 6467.63 6495.48 414.42 o 1 12 0 737.96 703.25 47.12 o 2 12 0 182.17 180.09 16.46 o 3 12 0 33.82 26.68 14.91 o 4 12 0 1856.89 2046.11 192.80 o 5 12 0 46.75 53.95 35.47 o 1 13 0 1556.22 1557.16 78.13 o 2 13 0 6.97 -0.52 12.62 o 3 13 0 56.14 53.13 16.99 o 4 13 0 7.62 12.62 23.35 o 5 13 0 212.67 198.14 47.99 o 0 14 0 504.30 601.15 52.37 o 1 14 0 9.71 4.70 9.79 o 2 14 0 695.73 749.97 49.95 o 3 14 0 631.33 736.38 65.62 o 4 14 0 0.45 -9.46 24.05 o 5 14 0 3.51 38.33 38.47 o 1 15 0 74.98 79.84 12.10 o 2 15 0 553.76 648.59 47.79 o 3 15 0 0.34 41.05 23.86 o 4 15 0 124.64 145.28 40.17 o 5 15 0 1.27 3.46 39.24 o 0 16 0 1737.21 1903.95 152.94 o 1 16 0 574.26 556.91 55.11 o 2 16 0 75.71 84.98 20.52 o 3 16 0 99.60 71.82 26.17 o 4 16 0 25.15 45.34 36.06 o 1 17 0 136.96 142.89 18.28 o 2 17 0 350.89 389.90 72.65 o 3 17 0 140.99 92.49 29.18 o 4 17 0 6.26 7.61 37.97 o 0 18 0 21.77 26.71 21.73 o 1 18 0 840.04 892.13 54.75 o 2 18 0 1.32 3.11 26.10 o 3 18 0 161.88 181.40 43.70 o 4 18 0 24.19 19.82 42.53 o 1 19 0 483.62 526.91 43.58 o 2 19 0 77.58 86.27 41.17 o 3 19 0 4.01 0.00 38.64 o 0 20 0 2172.54 2501.51 202.09 o 1 20 0 70.74 79.75 29.96 o 2 20 0 25.22 -8.99 37.02 o 3 20 0 8.53 -23.80 44.20 o 1 21 0 685.55 850.03 107.05 o 2 21 0 48.56 75.90 42.98 o 1 22 0 49.47 28.79 44.79 o 2 22 0 2.38 -12.52 46.27 o 2 0 1 23.75 30.89 9.64 o 3 0 1 776.43 800.66 51.41 o 4 0 1 7.03 27.40 17.90 o 5 0 1 108.85 130.42 24.67 o 6 0 1 6.63 21.56 26.26 o -6 1 1 12.97 42.21 27.09 o -5 1 1 341.29 424.92 58.94 o -4 1 1 73.98 78.91 16.26 o -3 1 1 1880.14 1899.66 120.90 o 0 1 1 24.62 10.08 9.33 o 1 1 1 2657.55 2814.98 320.79 o 2 1 1 264.00 211.88 27.02 o 3 1 1 1905.52 1911.07 121.02 o 4 1 1 46.89 43.53 22.62 o 5 1 1 330.04 408.19 40.24 o 6 1 1 15.49 13.67 25.37 o -6 2 1 115.62 156.58 30.63 o -5 2 1 78.92 62.23 20.48 o -4 2 1 751.30 843.15 62.98 o -3 2 1 447.77 465.53 31.47 o 0 2 1 14401.30 14035.54 1124.74 o 1 2 1 3068.90 2932.67 334.74 o 2 2 1 2183.97 2081.14 165.98 o 3 2 1 452.13 468.43 40.64 o 4 2 1 742.50 720.51 51.35 o 5 2 1 78.27 82.16 20.56 o 6 2 1 117.09 111.25 30.13 o -6 3 1 76.58 34.30 23.39 o -5 3 1 118.04 117.15 20.34 o -4 3 1 525.30 577.16 47.86 o -3 3 1 1331.32 1306.77 106.56 o -2 3 1 1471.31 1400.20 156.50 o -1 3 1 7670.40 7684.61 600.87 o 0 3 1 3494.96 3307.75 376.99 o 1 3 1 7711.34 7493.60 600.82 o 2 3 1 1456.99 1398.17 112.37 o 3 3 1 1392.93 1417.46 77.06 o 4 3 1 540.90 545.23 34.18 o 5 3 1 166.62 154.11 20.41 o 6 3 1 74.93 62.46 27.58 o -6 4 1 67.31 50.97 30.76 o -5 4 1 264.40 277.16 26.41 o -4 4 1 101.14 113.75 15.47 o -3 4 1 3274.44 3192.83 258.69 o -2 4 1 4153.20 4399.95 354.78 o -1 4 1 8013.84 7640.56 507.26 o 0 4 1 20259.70 19464.60 1563.96 o 1 4 1 8346.97 7967.12 507.20 o 2 4 1 4246.78 4536.45 354.80 o 3 4 1 3469.29 3493.32 186.93 o 4 4 1 89.89 78.89 15.09 o 5 4 1 260.28 259.68 25.77 o 6 4 1 65.39 64.09 28.42 o -6 5 1 171.53 149.21 33.86 o -5 5 1 185.10 203.09 23.45 o -4 5 1 225.98 239.99 21.33 o -3 5 1 20.95 16.18 9.56 o -2 5 1 3285.50 3148.01 256.72 o -1 5 1 2604.88 2547.43 165.11 o 0 5 1 74.51 84.37 9.34 o 1 5 1 2437.84 2515.29 164.98 o 2 5 1 3222.56 3300.27 256.79 o 3 5 1 25.36 14.22 8.15 o 4 5 1 218.83 223.37 18.49 o 5 5 1 216.07 214.56 24.14 o 6 5 1 183.03 172.46 52.07 o -6 6 1 305.74 273.23 55.24 o -5 6 1 101.68 85.80 24.97 o -4 6 1 230.72 245.68 22.28 o -3 6 1 66.88 35.47 17.45 o -2 6 1 2505.02 2638.06 165.73 o -1 6 1 1764.13 1940.08 117.40 o 0 6 1 56.88 77.99 7.99 o 1 6 1 1654.43 1694.24 117.19 o 2 6 1 2581.86 2528.58 165.61 o 3 6 1 74.41 91.39 10.15 o 4 6 1 258.40 247.61 22.36 o 5 6 1 113.55 108.02 20.26 o 6 6 1 287.05 287.78 50.47 o -6 7 1 80.95 78.88 42.10 o -5 7 1 179.58 156.79 36.63 o -4 7 1 189.48 199.99 20.55 o -3 7 1 97.93 89.05 17.40 o -2 7 1 3067.70 3175.90 199.92 o -1 7 1 2973.33 2848.36 186.17 o 0 7 1 714.87 709.66 40.77 o 1 7 1 3069.21 2867.02 226.91 o 2 7 1 2961.85 3059.28 199.80 o 3 7 1 78.34 79.51 12.99 o 4 7 1 178.05 218.73 18.41 o 5 7 1 191.46 207.81 34.34 o 6 7 1 79.74 116.61 41.84 o -6 8 1 15.64 46.42 38.86 o -5 8 1 31.66 29.49 23.75 o -4 8 1 375.70 306.32 36.44 o -3 8 1 729.88 780.14 69.48 o -2 8 1 684.54 636.60 41.89 o -1 8 1 3954.72 4038.77 265.60 o 0 8 1 228.94 224.86 14.48 o 1 8 1 4021.04 4152.08 323.73 o 2 8 1 647.44 591.22 45.36 o 3 8 1 796.54 884.55 56.89 o 4 8 1 403.11 383.87 29.87 o 5 8 1 35.07 31.07 19.04 o 6 8 1 14.85 9.37 39.93 o -6 9 1 81.77 97.41 42.48 o -5 9 1 68.07 21.54 24.76 o -4 9 1 424.34 398.88 46.38 o -3 9 1 107.99 94.94 19.01 o -2 9 1 2671.19 2646.86 173.23 o -1 9 1 295.13 293.30 16.48 o 0 9 1 276.71 242.95 18.35 o 1 9 1 230.11 213.10 21.97 o 2 9 1 2816.54 2737.43 173.25 o 3 9 1 92.43 111.00 15.07 o 4 9 1 469.84 582.66 39.14 o 5 9 1 59.97 35.56 25.01 o 6 9 1 75.48 26.67 41.12 o -6 10 1 164.66 161.12 47.49 o -5 10 1 76.75 66.56 26.29 o -4 10 1 148.01 145.14 25.50 o -3 10 1 66.79 37.27 17.46 o -2 10 1 218.64 212.17 18.87 o -1 10 1 50.90 56.23 11.12 o 0 10 1 7063.61 6881.54 383.12 o 1 10 1 70.61 65.66 8.90 o 2 10 1 210.35 205.73 16.26 o 3 10 1 54.67 41.14 13.85 o 4 10 1 175.29 165.12 26.98 o 5 10 1 63.64 29.59 25.15 o 6 10 1 166.01 168.78 50.90 o -5 11 1 499.78 546.55 68.38 o -4 11 1 223.69 249.24 31.51 o -3 11 1 3.86 12.99 16.85 o -2 11 1 297.94 308.76 26.40 o -1 11 1 3151.58 3291.34 162.99 o 0 11 1 38.80 29.00 7.37 o 1 11 1 3254.18 3248.64 182.68 o 2 11 1 285.84 357.00 22.83 o 3 11 1 8.78 26.10 13.99 o 4 11 1 213.51 250.99 25.44 o 5 11 1 500.62 433.95 49.57 o -5 12 1 2.06 -19.51 33.11 o -4 12 1 119.10 130.18 26.93 o -3 12 1 430.09 485.25 75.97 o -2 12 1 60.98 76.13 34.91 o -1 12 1 604.06 620.20 56.97 o 0 12 1 29.54 27.08 7.68 o 1 12 1 553.99 552.93 30.63 o 2 12 1 54.26 77.69 14.44 o 3 12 1 423.53 453.34 44.61 o 4 12 1 113.93 129.86 21.82 o 5 12 1 1.42 23.97 34.94 o -5 13 1 91.38 135.51 41.50 o -4 13 1 66.73 38.38 24.02 o -3 13 1 219.25 232.65 30.42 o -2 13 1 539.29 585.09 44.85 o -1 13 1 739.34 668.55 48.78 o 0 13 1 80.77 97.31 11.63 o 1 13 1 671.03 719.28 37.33 o 2 13 1 601.69 674.70 58.72 o 3 13 1 229.16 262.33 25.10 o 4 13 1 50.82 22.89 19.41 o 5 13 1 74.56 38.19 36.92 o -5 14 1 69.91 53.60 38.83 o -4 14 1 382.16 342.56 40.37 o -3 14 1 46.92 42.94 21.89 o -2 14 1 231.40 225.90 21.74 o -1 14 1 170.20 180.66 16.29 o 0 14 1 771.43 836.93 44.07 o 1 14 1 182.23 172.63 14.42 o 2 14 1 223.59 183.26 43.67 o 3 14 1 54.51 36.56 17.66 o 4 14 1 352.65 362.88 106.41 o 5 14 1 71.45 89.40 40.29 o -5 15 1 108.36 48.87 42.19 o -4 15 1 88.65 77.38 36.52 o -3 15 1 59.28 53.30 24.71 o -2 15 1 269.18 286.88 26.35 o -1 15 1 109.20 89.93 15.67 o 0 15 1 24.81 35.60 10.86 o 1 15 1 166.06 198.41 15.03 o 2 15 1 235.75 234.92 27.36 o 3 15 1 68.26 91.33 19.71 o 4 15 1 80.46 93.19 37.26 o 5 15 1 98.65 168.52 44.01 o -4 16 1 2.91 23.88 38.81 o -3 16 1 758.24 878.19 157.41 o -2 16 1 545.34 529.10 42.07 o -1 16 1 1348.43 1383.72 77.57 o 0 16 1 451.60 472.04 30.83 o 1 16 1 1308.35 1315.80 69.03 o 2 16 1 540.06 534.02 41.29 o 3 16 1 712.55 640.75 52.84 o 4 16 1 1.59 -8.85 35.59 o -4 17 1 43.47 32.94 40.79 o -3 17 1 192.32 223.53 34.48 o -2 17 1 425.83 380.86 35.78 o -1 17 1 9.08 -2.04 14.76 o 0 17 1 218.87 245.61 27.69 o 1 17 1 11.91 23.58 14.80 o 2 17 1 415.02 420.83 50.70 o 3 17 1 196.22 221.73 45.51 o 4 17 1 34.50 8.52 38.09 o -4 18 1 21.98 90.23 46.70 o -3 18 1 48.40 76.26 41.19 o -2 18 1 12.34 18.74 46.25 o -1 18 1 31.47 24.07 16.54 o 0 18 1 669.48 790.12 49.13 o 1 18 1 21.44 4.76 19.31 o 2 18 1 7.06 -0.29 24.15 o 3 18 1 43.07 75.71 40.48 o 4 18 1 20.95 -12.95 43.22 o -3 19 1 31.52 34.73 40.26 o -2 19 1 76.05 16.63 35.99 o -1 19 1 390.70 423.57 31.47 o 0 19 1 302.89 262.35 24.90 o 1 19 1 400.37 369.03 66.01 o 2 19 1 83.70 39.76 37.16 o 3 19 1 36.40 18.41 39.83 o -3 20 1 54.53 48.04 43.75 o -2 20 1 74.61 23.18 38.66 o -1 20 1 98.15 105.30 25.98 o 0 20 1 33.74 19.66 21.60 o 1 20 1 118.70 120.22 29.82 o 2 20 1 80.61 86.08 40.22 o 3 20 1 72.87 135.36 45.84 o -2 21 1 215.98 228.29 56.29 o -1 21 1 40.08 71.58 39.67 o 0 21 1 2.24 0.98 27.77 o 1 21 1 37.04 34.30 40.84 o 2 21 1 228.60 288.61 53.19 o -2 22 1 48.72 5.44 47.28 o -1 22 1 136.30 133.24 47.37 o 0 22 1 164.59 177.91 50.64 o 1 22 1 154.94 255.53 52.93 o 2 22 1 49.41 31.10 45.65 o 1 0 2 3776.64 4038.15 459.04 o 2 0 2 112.21 4.44 8.52 o 3 0 2 1632.63 1506.82 94.92 o 4 0 2 1073.70 1073.98 76.17 o 5 0 2 317.61 256.64 37.07 o 6 0 2 296.46 311.77 46.02 o -6 1 2 117.57 138.84 30.84 o -5 1 2 235.35 310.64 30.53 o -4 1 2 245.28 198.17 25.70 o -3 1 2 298.03 293.09 35.26 o -2 1 2 657.04 585.36 66.26 o 0 1 2 1958.79 1759.56 141.80 o 1 1 2 642.92 602.70 69.79 o 2 1 2 549.82 591.11 48.34 o 3 1 2 257.48 282.93 21.18 o 4 1 2 306.73 286.72 21.95 o 5 1 2 242.27 202.17 52.39 o 6 1 2 123.56 98.82 30.29 o -6 2 2 36.71 9.79 26.27 o -5 2 2 141.35 102.50 23.29 o -4 2 2 556.62 577.35 47.34 o -3 2 2 2994.71 2836.99 219.97 o 0 2 2 844.90 811.79 65.40 o 1 2 2 955.80 942.09 75.67 o 2 2 2 2074.86 1856.37 147.49 o 3 2 2 3030.73 2853.09 156.90 o 4 2 2 505.98 545.35 33.74 o 5 2 2 135.85 134.63 20.04 o 6 2 2 29.01 34.04 26.57 o -6 3 2 12.93 12.33 28.36 o -5 3 2 185.55 229.02 28.43 o -4 3 2 434.17 373.44 47.23 o -3 3 2 1424.29 1403.60 106.95 o -1 3 2 23479.45 23841.92 2618.37 o 0 3 2 5.44 6.88 9.03 o 1 3 2 23444.00 22619.18 1823.05 o 2 3 2 1371.59 1369.02 128.68 o 3 3 2 1357.30 1340.85 76.55 o 4 3 2 408.04 410.15 26.08 o 5 3 2 177.95 195.45 41.15 o 6 3 2 6.47 5.36 25.99 o -6 4 2 148.97 181.45 36.18 o -5 4 2 115.89 104.01 19.50 o -4 4 2 603.46 621.94 52.57 o -3 4 2 40.34 61.59 19.65 o -1 4 2 2747.06 2834.80 244.76 o 1 4 2 2998.32 3143.00 197.61 o 2 4 2 3676.96 3929.84 311.77 o 3 4 2 49.89 67.43 9.42 o 4 4 2 594.07 624.46 37.81 o 5 4 2 103.37 101.92 19.03 o 6 4 2 150.36 175.60 33.10 o -6 5 2 236.00 166.08 44.29 o -5 5 2 397.70 394.48 54.04 o -4 5 2 387.74 372.50 29.95 o -3 5 2 883.39 908.50 75.68 o -2 5 2 2185.90 2242.79 175.19 o -1 5 2 4331.26 4625.49 386.33 o 0 5 2 1.71 2.55 5.90 o 1 5 2 4700.08 4882.53 311.98 o 2 5 2 2303.18 2209.66 142.89 o 3 5 2 902.44 931.03 52.96 o 4 5 2 383.92 420.92 26.15 o 5 5 2 391.85 425.86 33.41 o 6 5 2 223.61 174.13 46.82 o -6 6 2 206.32 168.90 48.18 o -5 6 2 109.97 61.64 25.06 o -4 6 2 169.00 169.21 62.58 o -3 6 2 467.67 523.01 74.66 o -2 6 2 3892.66 3922.40 318.35 o -1 6 2 457.90 534.72 48.74 o 0 6 2 3456.52 3353.05 218.51 o 1 6 2 521.71 602.94 39.12 o 2 6 2 4037.25 4153.92 259.91 o 3 6 2 551.82 614.91 34.75 o 4 6 2 158.36 151.59 14.97 o 5 6 2 116.12 104.88 16.58 o 6 6 2 214.95 154.95 32.16 o -6 7 2 74.52 80.81 41.26 o -5 7 2 108.23 115.74 26.41 o -4 7 2 427.30 378.69 37.03 o -3 7 2 541.36 459.71 84.60 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