#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2216333.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_2216333_Fobs loop_ _publ_author_name 'Cui, Shuxin' 'Zhao, Yulong' 'Zhang, Jingping' _publ_section_title ; Redetermination of poly[\m~2~-aqua-diaquabis(\m~3~-pyridine-2,6-dicarboxylato)manganese(II)] ; _journal_coeditor_code BV2065 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3102 _journal_volume 63 _journal_year 2007 _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 96.427 _cell_angle_gamma 90.000 _cell_length_a 13.1763 _cell_length_b 9.7513 _cell_length_c 13.1510 _exptl_crystal_F_000 992.00 _reflns_d_resolution_high 0.8095 _[local]_cod_data_source_file bv2065Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' NO in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 268.08 _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 2 0 0 46042.98 46780.97 389.63 o 4 0 0 65289.90 68927.60 576.70 o 6 0 0 39.00 30.26 20.02 o 8 0 0 260.71 196.81 32.80 o 10 0 0 6875.91 6767.74 159.02 o 12 0 0 4030.34 4000.72 152.12 o 14 0 0 2348.45 2564.34 148.87 o 16 0 0 55.33 84.20 122.74 o 1 1 0 40228.82 42214.76 1025.71 o 3 1 0 42477.11 45477.87 337.47 o 5 1 0 4236.18 3987.30 56.49 o 7 1 0 11121.33 11312.39 132.94 o 9 1 0 9584.00 9560.84 131.74 o 11 1 0 2309.43 2256.48 69.49 o 13 1 0 3275.87 3322.65 102.54 o 15 1 0 1033.43 1117.53 63.70 o 0 2 0 1506.39 1259.18 32.01 o 2 2 0 10411.22 10943.75 90.88 o 4 2 0 17178.45 18590.62 150.50 o 6 2 0 171.17 177.24 21.79 o 8 2 0 8621.62 8743.60 147.31 o 10 2 0 10528.68 10103.18 143.20 o 12 2 0 4050.29 4080.53 124.68 o 14 2 0 712.70 876.03 58.20 o 1 3 0 4781.14 4893.29 57.69 o 3 3 0 10088.02 9917.87 112.12 o 5 3 0 835.18 834.03 29.11 o 7 3 0 6991.03 6963.38 92.06 o 9 3 0 3137.79 2984.11 80.94 o 11 3 0 2873.39 2833.89 76.34 o 13 3 0 2502.26 2394.98 92.39 o 15 3 0 351.38 357.50 51.22 o 0 4 0 32397.08 34986.52 320.67 o 2 4 0 3830.45 3513.08 52.77 o 4 4 0 4984.27 5405.69 113.95 o 6 4 0 1160.06 1152.96 38.49 o 8 4 0 485.33 439.10 29.16 o 10 4 0 4459.42 4644.01 115.99 o 12 4 0 3259.24 3225.06 105.02 o 14 4 0 181.42 197.85 43.29 o 1 5 0 152.12 280.23 14.90 o 3 5 0 11246.64 11044.96 133.41 o 5 5 0 1501.72 1601.93 52.70 o 7 5 0 1629.93 1537.00 94.49 o 9 5 0 3661.48 3593.87 100.67 o 11 5 0 4177.54 4011.05 114.73 o 13 5 0 558.09 529.16 57.07 o 0 6 0 16.60 30.09 15.18 o 2 6 0 5691.09 5585.61 89.46 o 4 6 0 5681.15 5706.83 97.81 o 6 6 0 62.21 76.00 23.62 o 8 6 0 450.51 393.08 42.48 o 10 6 0 2934.41 2932.14 97.07 o 12 6 0 2964.94 2804.14 101.09 o 14 6 0 3.78 -1.06 32.22 o 1 7 0 6158.61 6271.04 147.25 o 3 7 0 2757.31 2824.06 68.69 o 5 7 0 542.68 465.14 41.53 o 7 7 0 10.50 26.29 24.10 o 9 7 0 1553.62 1646.52 83.04 o 11 7 0 2099.59 2159.79 87.95 o 13 7 0 333.39 316.79 47.82 o 0 8 0 4517.40 4551.54 189.76 o 2 8 0 2820.51 2590.74 101.24 o 4 8 0 2144.42 1935.21 89.29 o 6 8 0 115.39 144.80 29.57 o 8 8 0 2311.90 2095.29 82.05 o 10 8 0 1421.51 1228.89 87.70 o 12 8 0 90.44 93.11 31.77 o 1 9 0 5090.54 4859.79 147.25 o 3 9 0 134.25 113.93 35.72 o 5 9 0 62.29 111.13 38.83 o 7 9 0 129.66 143.58 38.00 o 9 9 0 536.17 572.84 67.26 o 0 10 0 1476.02 1428.27 133.56 o 2 10 0 426.53 467.41 158.45 o 4 10 0 37.39 21.68 29.03 o 6 10 0 190.30 215.64 44.43 o 8 10 0 141.02 201.07 58.48 o 1 11 0 15.37 -29.15 29.15 o 3 11 0 58.81 69.67 30.89 o 5 11 0 0.03 21.13 25.49 o 0 12 0 60.29 36.80 60.29 o -15 1 1 105.66 221.01 59.92 o -13 1 1 332.39 383.38 43.08 o -11 1 1 10.84 25.96 25.11 o -9 1 1 27.25 27.09 16.59 o -7 1 1 426.78 497.88 23.19 o -5 1 1 990.75 1071.48 27.07 o -3 1 1 1303.96 1252.02 22.53 o -1 1 1 8955.78 10076.83 102.81 o 1 1 1 1925.06 1844.65 31.16 o 3 1 1 71866.22 78433.42 811.20 o 5 1 1 19187.93 19935.43 181.08 o 7 1 1 9420.21 9758.86 121.80 o 9 1 1 42.92 54.67 19.87 o 11 1 1 3816.50 3824.79 89.99 o 13 1 1 82.55 80.09 26.31 o 15 1 1 184.01 180.39 40.54 o -16 2 1 100.76 173.40 46.02 o -14 2 1 1012.45 1021.31 59.05 o -12 2 1 1171.88 1208.49 55.08 o -10 2 1 562.27 548.72 35.08 o -8 2 1 510.73 493.75 29.09 o -6 2 1 6.78 -11.33 11.33 o -4 2 1 2502.88 2532.58 42.53 o -2 2 1 1523.85 1443.57 33.26 o 0 2 1 1.16 1.26 6.80 o 2 2 1 8561.18 9170.65 107.14 o 4 2 1 13781.22 13661.12 132.18 o 6 2 1 22582.50 23887.02 299.88 o 8 2 1 2131.04 2169.79 58.11 o 10 2 1 52.00 48.73 23.23 o 12 2 1 15.89 3.20 19.71 o 14 2 1 0.17 15.94 23.75 o -15 3 1 819.34 920.20 70.48 o -13 3 1 1614.28 1631.06 78.35 o -11 3 1 102.85 74.51 24.39 o -9 3 1 2255.60 2324.90 58.27 o -7 3 1 230.95 211.89 21.55 o -5 3 1 8.17 3.69 10.99 o -3 3 1 2115.82 1961.76 32.51 o -1 3 1 23.72 -1.16 10.81 o 1 3 1 3699.22 3623.00 49.91 o 3 3 1 4038.98 4003.94 55.32 o 5 3 1 8417.50 8531.14 103.14 o 7 3 1 16710.34 17789.90 254.22 o 9 3 1 3517.29 3397.59 125.13 o 11 3 1 106.75 148.66 27.85 o 13 3 1 637.06 614.52 58.55 o 15 3 1 9.03 -0.47 28.73 o -14 4 1 847.57 881.74 67.47 o -12 4 1 730.88 813.48 60.70 o -10 4 1 26.17 41.49 24.57 o -8 4 1 6.13 4.01 15.28 o -6 4 1 38.40 13.38 11.98 o -4 4 1 8787.97 9216.83 117.58 o -2 4 1 8133.22 8389.64 127.61 o 0 4 1 1764.27 1720.93 30.95 o 2 4 1 936.49 939.86 27.64 o 4 4 1 1292.18 1384.01 42.04 o 6 4 1 2571.69 2576.25 72.83 o 8 4 1 822.10 821.93 52.71 o 10 4 1 844.66 809.95 57.94 o 12 4 1 83.57 92.39 35.91 o 14 4 1 53.49 69.28 35.34 o -13 5 1 746.77 825.05 66.08 o -11 5 1 333.86 316.53 44.01 o -9 5 1 432.22 421.20 39.89 o -7 5 1 52.64 55.28 26.94 o -5 5 1 2542.45 2505.53 63.94 o -3 5 1 3798.36 3757.78 81.69 o -1 5 1 16299.42 17882.72 175.52 o 1 5 1 7240.68 7466.51 78.71 o 3 5 1 3044.15 3357.36 52.65 o 5 5 1 833.12 836.56 69.19 o 7 5 1 279.23 292.70 37.47 o 9 5 1 954.98 860.97 58.51 o 11 5 1 761.60 812.03 61.84 o 13 5 1 7.75 5.06 31.81 o -14 6 1 296.70 409.69 53.35 o -12 6 1 1633.42 1590.86 79.62 o -10 6 1 1566.56 1518.30 84.33 o -8 6 1 58.30 64.18 33.96 o -6 6 1 1359.33 1426.94 54.92 o -4 6 1 1270.74 1352.30 49.96 o -2 6 1 4177.46 3916.84 75.07 o 0 6 1 6177.32 5885.60 71.08 o 2 6 1 3550.25 4019.69 76.22 o 4 6 1 316.70 340.87 34.86 o 6 6 1 2808.10 2698.30 80.36 o 8 6 1 2061.76 2210.18 89.00 o 10 6 1 6.29 2.84 26.04 o 12 6 1 79.18 136.84 39.64 o -13 7 1 369.94 469.11 53.71 o -11 7 1 2578.84 2314.72 91.37 o -9 7 1 766.99 770.29 51.95 o -7 7 1 604.16 647.40 52.17 o -5 7 1 494.53 482.84 37.83 o -3 7 1 4366.90 4160.23 84.95 o -1 7 1 7749.11 7606.70 137.19 o 1 7 1 17.20 35.28 30.84 o 3 7 1 35.00 49.12 32.73 o 5 7 1 242.61 298.31 36.07 o 7 7 1 1635.07 1675.02 70.01 o 9 7 1 2281.17 2165.98 83.99 o 11 7 1 1397.66 1295.71 78.13 o 13 7 1 242.50 322.50 51.10 o -12 8 1 943.82 1090.46 102.56 o -10 8 1 2961.00 3000.29 102.19 o -8 8 1 232.34 269.18 38.05 o -6 8 1 2267.80 2212.46 115.54 o -4 8 1 3599.09 3510.35 125.06 o -2 8 1 3431.25 3591.08 99.38 o 0 8 1 447.24 397.19 41.61 o 2 8 1 62.72 63.51 31.91 o 4 8 1 134.47 51.36 44.13 o 6 8 1 588.43 612.13 49.60 o 8 8 1 5554.26 5409.61 132.59 o 10 8 1 3134.35 2992.74 138.64 o -9 9 1 1105.01 1028.52 85.03 o -7 9 1 8.24 23.60 28.81 o -5 9 1 4784.97 4659.89 145.52 o -3 9 1 5075.36 5253.97 245.08 o -1 9 1 1060.74 1201.53 81.15 o 1 9 1 176.15 165.97 40.71 o 3 9 1 62.42 123.01 35.02 o 5 9 1 1794.46 1703.41 147.19 o 7 9 1 4505.18 4209.38 145.31 o 9 9 1 2669.19 2696.89 120.95 o -8 10 1 74.24 135.38 33.47 o -6 10 1 1215.28 1448.03 95.80 o -4 10 1 2579.46 2726.76 116.85 o -2 10 1 5392.94 5495.90 166.41 o 0 10 1 2414.61 2399.33 108.96 o 2 10 1 503.80 399.25 60.09 o 4 10 1 2818.91 2414.89 110.23 o 6 10 1 1703.70 1802.21 97.58 o 8 10 1 1542.22 1714.72 102.46 o -5 11 1 2769.54 2972.82 128.71 o -3 11 1 4491.75 4830.95 164.90 o -1 11 1 1407.04 1400.32 97.79 o 1 11 1 287.30 242.09 55.04 o 3 11 1 0.47 -28.91 28.91 o 5 11 1 1894.35 1848.19 102.01 o 0 12 1 1896.41 1957.57 107.86 o -16 0 2 2405.50 2703.59 176.21 o -14 0 2 1186.55 1242.34 89.61 o -12 0 2 595.17 646.62 66.30 o -10 0 2 2636.73 2519.07 76.77 o -8 0 2 25346.28 25917.11 281.76 o -6 0 2 14515.36 15318.37 175.23 o -4 0 2 2441.57 2293.79 45.53 o -2 0 2 10276.43 10127.30 184.79 o 0 0 2 77.71 39.57 9.90 o 2 0 2 12838.35 12562.02 155.45 o 4 0 2 10101.16 10456.38 152.90 o 6 0 2 5440.25 4762.00 107.35 o 8 0 2 1272.25 1059.09 103.30 o 10 0 2 1016.36 938.25 67.09 o 12 0 2 645.27 647.22 67.29 o 14 0 2 6680.48 6814.46 196.55 o -15 1 2 2243.44 2227.95 111.62 o -13 1 2 1095.33 1159.75 64.68 o -11 1 2 12.24 0.71 19.31 o -9 1 2 7261.02 7353.37 90.10 o -7 1 2 16929.64 17690.73 145.06 o -5 1 2 9741.51 9792.80 89.37 o -3 1 2 7879.39 8526.98 74.63 o -1 1 2 170.57 126.75 9.25 o 1 1 2 13.03 3.33 9.17 o 3 1 2 1019.85 1029.91 29.18 o 5 1 2 45887.22 47101.76 368.12 o 7 1 2 16812.86 16605.73 174.79 o 9 1 2 1244.53 1188.51 48.54 o 11 1 2 927.62 1017.48 52.65 o 13 1 2 396.42 472.56 44.09 o 15 1 2 2524.53 2655.80 96.98 o -16 2 2 2386.32 2734.53 183.50 o -14 2 2 1394.65 1555.72 65.33 o -12 2 2 386.94 400.75 34.87 o -10 2 2 59.44 66.03 21.49 o -8 2 2 7375.78 7628.62 99.79 o -6 2 2 6390.16 6515.17 95.26 o -4 2 2 7824.79 7508.67 77.19 o -2 2 2 41794.29 46073.01 362.34 o 0 2 2 14.60 -11.26 11.26 o 2 2 2 31660.69 33215.34 298.16 o 4 2 2 7135.45 6879.37 85.74 o 6 2 2 17430.08 17734.50 180.28 o 8 2 2 17083.44 16789.27 222.55 o 10 2 2 191.09 233.70 30.12 o 12 2 2 4439.24 4056.92 97.57 o 14 2 2 623.16 769.58 55.82 o -15 3 2 2461.01 2713.37 181.18 o -13 3 2 2508.75 2564.63 91.95 o -11 3 2 244.66 238.25 28.84 o -9 3 2 440.92 471.73 32.01 o -7 3 2 6915.05 6701.01 89.30 o -5 3 2 20605.44 21516.52 181.43 o -3 3 2 7651.01 7676.95 75.91 o -1 3 2 160.45 122.13 16.90 o 1 3 2 2.46 -7.83 7.83 o 3 3 2 9470.49 9384.43 122.80 o 5 3 2 21242.81 20765.04 289.83 o 7 3 2 11553.00 10768.38 135.18 o 9 3 2 3855.04 3541.80 80.25 o 11 3 2 268.20 276.94 34.21 o 13 3 2 913.89 885.53 66.96 o 15 3 2 1657.08 1590.94 92.31 o -14 4 2 3869.87 4360.63 151.73 o -12 4 2 1492.91 1549.54 66.31 o -10 4 2 69.48 86.48 32.17 o -8 4 2 451.08 422.29 36.33 o -6 4 2 12630.89 12954.41 130.17 o -4 4 2 25020.92 26346.08 203.92 o -2 4 2 1220.16 1149.70 39.83 o 0 4 2 290.90 285.43 15.65 o 2 4 2 4253.48 4342.97 89.73 o 4 4 2 20504.96 20639.81 189.57 o 6 4 2 2852.92 2476.50 72.63 o 8 4 2 3255.25 3186.25 117.12 o 10 4 2 6694.47 6358.05 140.20 o 12 4 2 93.76 26.11 44.24 o 14 4 2 1588.14 1566.73 91.27 o -13 5 2 866.49 810.40 89.49 o -11 5 2 80.40 103.72 27.49 o -9 5 2 169.69 172.15 31.04 o -7 5 2 2672.97 2559.67 98.09 o -5 5 2 23053.87 23980.58 239.27 o -3 5 2 9580.72 9678.29 182.21 o -1 5 2 1225.33 1208.47 39.18 o 1 5 2 8.98 23.41 11.78 o 3 5 2 11837.63 11778.91 111.95 o 5 5 2 9553.18 9505.57 162.08 o 7 5 2 1565.80 1577.63 65.54 o 9 5 2 1422.83 1447.91 77.36 o 11 5 2 470.65 445.18 56.61 o 13 5 2 3.14 18.91 31.68 o -14 6 2 73.99 162.79 48.76 o -12 6 2 356.35 344.99 42.15 o -10 6 2 77.26 99.50 27.53 o -8 6 2 979.04 976.13 52.98 o -6 6 2 6441.18 5921.92 106.43 o -4 6 2 9105.61 9218.24 130.35 o -2 6 2 6223.27 6418.66 98.77 o 0 6 2 46.59 69.23 17.94 o 2 6 2 4945.39 5069.04 82.41 o 4 6 2 2062.06 1864.83 62.57 o 6 6 2 1185.45 1170.22 59.14 o 8 6 2 3705.01 3453.66 208.06 o 10 6 2 408.58 431.41 48.70 o 12 6 2 491.53 503.09 68.35 o -13 7 2 86.89 89.43 42.45 o -11 7 2 21.54 16.92 24.04 o -9 7 2 355.37 396.12 40.87 o -7 7 2 2551.66 2500.26 108.83 o -5 7 2 5718.26 5666.76 106.95 o -3 7 2 2001.95 2012.50 61.37 o -1 7 2 116.18 154.69 29.41 o 1 7 2 194.33 256.17 34.93 o 3 7 2 1346.87 1350.21 55.55 o 5 7 2 1149.24 1112.94 57.00 o 7 7 2 1164.45 999.82 93.70 o 9 7 2 887.59 837.85 63.13 o 11 7 2 181.69 184.73 52.39 o -12 8 2 2.59 54.59 27.47 o -10 8 2 1332.34 1359.38 118.66 o -8 8 2 602.68 607.57 47.06 o -6 8 2 635.98 676.65 46.14 o -4 8 2 3486.20 3270.44 147.69 o -2 8 2 433.53 461.59 46.25 o 0 8 2 974.61 1035.45 59.56 o 2 8 2 601.98 561.09 87.34 o 4 8 2 1022.30 938.45 73.60 o 6 8 2 1155.80 1251.90 83.17 o 8 8 2 4.21 -21.32 21.32 o 10 8 2 182.65 163.05 35.50 o -9 9 2 284.79 244.05 47.00 o -7 9 2 516.17 693.39 58.71 o -5 9 2 234.95 259.09 38.51 o -3 9 2 573.24 477.00 48.56 o -1 9 2 17.23 4.56 22.19 o 1 9 2 1656.47 1406.87 122.02 o 3 9 2 1324.92 1332.81 82.80 o 5 9 2 117.55 112.79 41.41 o 7 9 2 25.12 95.84 33.83 o 9 9 2 49.54 46.30 30.79 o -8 10 2 1749.00 1558.63 90.82 o -6 10 2 239.36 273.93 41.52 o -4 10 2 684.49 661.84 66.99 o -2 10 2 4.62 40.46 25.71 o 0 10 2 48.37 28.18 28.68 o 2 10 2 46.83 53.59 48.22 o 4 10 2 296.41 279.41 54.58 o 6 10 2 1801.56 1786.60 101.49 o 8 10 2 412.30 378.81 59.49 o -5 11 2 2.49 53.48 58.72 o -3 11 2 12.79 -4.42 29.05 o -1 11 2 14.74 24.16 53.27 o 1 11 2 152.33 177.51 41.64 o 3 11 2 0.38 41.91 35.74 o 5 11 2 1296.46 1328.19 102.90 o -15 1 3 3.50 15.63 29.38 o -13 1 3 85.11 214.09 44.65 o -11 1 3 31.58 -2.61 19.68 o -9 1 3 165.71 182.75 21.23 o -7 1 3 1184.21 1172.32 31.72 o -5 1 3 1624.33 1763.81 31.42 o -3 1 3 2593.99 2369.61 36.68 o -1 1 3 132.50 130.08 15.54 o 1 1 3 1907.09 1940.29 65.62 o 3 1 3 486.09 434.43 25.07 o 5 1 3 903.66 860.83 32.32 o 7 1 3 21.52 13.58 19.15 o 9 1 3 26.15 39.54 20.60 o 11 1 3 111.67 131.54 28.08 o 13 1 3 103.40 95.27 28.01 o 15 1 3 233.37 211.49 47.29 o -14 2 3 841.22 1037.07 84.06 o -12 2 3 31.47 55.29 24.32 o -10 2 3 54.99 53.81 20.86 o -8 2 3 1.77 -5.36 12.82 o -6 2 3 3.68 15.13 10.80 o -4 2 3 6886.75 7458.61 75.95 o -2 2 3 4858.67 4993.92 53.36 o 0 2 3 1248.96 1276.94 34.32 o 2 2 3 15.94 12.90 12.91 o 4 2 3 35.95 24.93 14.87 o 6 2 3 581.89 529.45 30.26 o 8 2 3 744.35 614.11 37.21 o 10 2 3 374.57 419.82 37.17 o 12 2 3 109.52 136.86 28.28 o 14 2 3 97.22 116.86 38.51 o -15 3 3 668.46 606.07 104.94 o -13 3 3 51.42 59.50 36.50 o -11 3 3 96.57 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