#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/09/2230939.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_2230939_Fobs loop_ _publ_author_name 'Zhang, Ming-Xing' 'Chen, Xin' 'Zhu, Yi' _publ_section_title ; Poly[(\m~5~-2,6-dimethylpyridine-3,5-dicarboxylato)zinc] ; _journal_coeditor_code XU5247 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m977 _journal_volume 67 _journal_year 2011 _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 112.176 _cell_angle_gamma 90.000 _cell_length_a 8.5780 _cell_length_b 14.0160 _cell_length_c 7.3820 _exptl_crystal_F_000 520.00 _reflns_d_resolution_high 0.8411 _[local]_cod_data_source_file xu5247Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' shelxl in Cc New: C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 283.33 _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 3175.34 3449.41 74.59 o 4 0 0 11633.27 12307.10 223.92 o 6 0 0 7159.55 7384.52 106.96 o 8 0 0 1892.83 1942.29 55.84 o 1 1 0 16758.09 16304.87 113.29 o 3 1 0 3361.09 3658.49 35.13 o 5 1 0 8609.26 8905.17 77.30 o 7 1 0 19.03 16.42 5.00 o 9 1 0 982.68 934.60 25.92 o 0 2 0 4290.80 4714.70 40.55 o 2 2 0 1484.44 1456.05 24.71 o 4 2 0 4066.09 4432.30 47.27 o 6 2 0 780.68 815.17 21.61 o 8 2 0 31.31 26.56 5.91 o 1 3 0 716.66 783.68 9.75 o 3 3 0 6673.51 8038.85 72.32 o 5 3 0 924.55 994.11 27.27 o 7 3 0 62.91 56.10 5.56 o 9 3 0 129.17 129.82 9.62 o 0 4 0 18.34 18.44 2.98 o 2 4 0 10817.46 11320.14 88.11 o 4 4 0 14.72 12.42 5.74 o 6 4 0 337.20 312.19 11.51 o 8 4 0 133.76 136.46 8.70 o 1 5 0 10749.28 11014.82 80.11 o 3 5 0 5730.26 6067.92 51.17 o 5 5 0 1008.04 993.77 26.64 o 7 5 0 631.40 699.42 17.88 o 9 5 0 334.06 340.57 22.85 o 0 6 0 24117.18 24668.24 395.66 o 2 6 0 18680.67 19563.51 276.53 o 4 6 0 4985.24 5389.31 56.64 o 6 6 0 4024.00 4128.05 82.87 o 8 6 0 1919.68 1933.76 26.03 o 1 7 0 6637.09 7009.96 52.90 o 3 7 0 8508.21 9197.62 80.23 o 5 7 0 1583.88 1717.48 44.62 o 7 7 0 2385.19 2604.43 58.12 o 0 8 0 101.53 71.64 7.98 o 2 8 0 2937.95 3107.67 31.20 o 4 8 0 2109.15 2302.26 41.21 o 6 8 0 806.33 886.08 20.64 o 8 8 0 285.14 325.92 17.09 o 1 9 0 12.86 9.27 2.59 o 3 9 0 1206.57 1277.70 27.72 o 5 9 0 6.36 6.94 3.84 o 7 9 0 359.11 313.84 21.94 o 0 10 0 5183.77 5353.97 65.63 o 2 10 0 397.94 427.90 14.14 o 4 10 0 632.33 658.51 19.06 o 6 10 0 40.65 42.84 10.71 o 1 11 0 5486.97 5769.39 63.36 o 3 11 0 122.74 141.65 10.97 o 5 11 0 1606.00 1653.68 40.63 o 7 11 0 165.18 238.07 18.89 o 0 12 0 4599.47 5161.38 110.75 o 2 12 0 3631.15 3921.41 64.15 o 4 12 0 4761.35 5134.98 90.23 o 6 12 0 1362.07 1440.46 51.30 o 1 13 0 3056.15 3159.05 67.22 o 3 13 0 971.40 1094.07 27.79 o 5 13 0 2765.67 3068.98 50.71 o 0 14 0 4061.97 4055.46 151.74 o 2 14 0 27.91 27.29 7.78 o 4 14 0 1529.29 1574.24 38.56 o 1 15 0 43.15 20.93 11.59 o 3 15 0 475.45 513.32 24.08 o 0 16 0 192.10 211.09 57.05 o 2 16 0 669.59 669.98 33.26 o -9 1 1 343.63 320.66 17.72 o -7 1 1 6867.56 6720.64 99.15 o -5 1 1 1480.02 1542.93 24.43 o -3 1 1 6576.66 6487.73 78.20 o -1 1 1 14470.76 13500.21 165.45 o 1 1 1 6529.93 6265.80 62.41 o 3 1 1 835.28 694.03 10.81 o 5 1 1 288.37 289.62 8.62 o 7 1 1 3706.55 3642.56 59.45 o -8 2 1 1748.24 1671.41 36.34 o -6 2 1 3594.62 3456.03 40.99 o -4 2 1 16933.59 17749.42 178.53 o -2 2 1 11480.00 11315.99 97.11 o 0 2 1 70.75 53.37 1.83 o 2 2 1 1861.06 1684.88 19.08 o 4 2 1 4382.09 4546.55 50.58 o 6 2 1 415.14 399.56 10.80 o 8 2 1 1485.91 1442.48 26.81 o -9 3 1 2050.02 1947.99 32.11 o -7 3 1 4413.33 4382.89 66.72 o -5 3 1 10458.79 10181.71 115.18 o -3 3 1 13483.17 13037.55 100.78 o -1 3 1 13108.06 12752.06 97.25 o 1 3 1 2256.87 2080.16 22.16 o 3 3 1 3099.59 3012.56 32.07 o 5 3 1 2695.06 2615.91 28.26 o 7 3 1 1734.71 1631.78 31.44 o -8 4 1 2529.00 2521.71 68.49 o -6 4 1 4286.57 4272.43 66.15 o -4 4 1 1969.93 1724.65 21.41 o -2 4 1 14133.17 13521.85 104.32 o 0 4 1 376.14 371.25 6.22 o 2 4 1 3310.85 3131.97 28.47 o 4 4 1 597.73 477.70 11.52 o 6 4 1 1142.72 1108.36 23.43 o 8 4 1 1985.55 1992.87 32.91 o -9 5 1 606.55 631.56 23.77 o -7 5 1 2731.60 2495.50 50.77 o -5 5 1 1619.14 1626.97 23.90 o -3 5 1 7029.18 7281.15 54.75 o -1 5 1 5818.02 5763.33 54.02 o 1 5 1 3052.62 3077.33 31.72 o 3 5 1 6208.46 6441.55 65.13 o 5 5 1 876.53 865.33 19.76 o 7 5 1 1589.46 1474.88 31.43 o -8 6 1 10.82 14.11 6.54 o -6 6 1 14.29 15.09 3.69 o -4 6 1 19.85 20.05 4.13 o -2 6 1 148.65 146.98 7.48 o 0 6 1 1774.77 1996.96 19.68 o 2 6 1 10.31 24.87 2.84 o 4 6 1 1068.60 1098.47 18.30 o 6 6 1 1.71 11.08 7.63 o 8 6 1 25.16 22.88 9.94 o -7 7 1 2663.33 2317.24 75.84 o -5 7 1 1825.72 1842.61 26.16 o -3 7 1 2322.46 2345.31 22.95 o -1 7 1 2927.99 3010.64 33.70 o 1 7 1 1377.90 1352.92 16.40 o 3 7 1 12.15 12.44 3.23 o 5 7 1 123.17 150.51 8.68 o 7 7 1 1499.18 1385.56 27.54 o -8 8 1 1358.21 1308.21 58.63 o -6 8 1 2499.74 2568.11 43.58 o -4 8 1 10064.44 9969.99 99.03 o -2 8 1 5900.24 5971.74 56.67 o 0 8 1 1506.22 1257.31 17.29 o 2 8 1 1670.79 1656.08 20.48 o 4 8 1 3028.95 3027.69 37.58 o 6 8 1 611.97 669.08 18.43 o -7 9 1 3460.48 3464.67 54.23 o -5 9 1 3061.63 3060.52 57.50 o -3 9 1 10378.07 10570.81 93.71 o -1 9 1 3978.19 4005.87 45.42 o 1 9 1 2249.89 2263.46 26.35 o 3 9 1 4762.47 4821.23 47.34 o 5 9 1 1096.63 1123.88 26.48 o 7 9 1 1801.91 1913.28 87.21 o -6 10 1 2195.04 2119.86 59.77 o -4 10 1 47.20 63.27 12.30 o -2 10 1 4977.95 5193.18 60.63 o 0 10 1 1626.64 1472.76 22.00 o 2 10 1 3309.49 3335.34 34.76 o 4 10 1 21.73 23.89 5.49 o 6 10 1 1503.40 1536.57 41.26 o -7 11 1 556.71 530.69 29.74 o -5 11 1 492.98 472.66 15.31 o -3 11 1 3845.97 4020.36 62.68 o -1 11 1 919.82 893.53 26.11 o 1 11 1 1177.01 1115.98 19.61 o 3 11 1 4948.05 5116.36 76.88 o 5 11 1 803.84 836.56 23.75 o -6 12 1 90.75 82.62 18.93 o -4 12 1 10.58 18.59 7.07 o -2 12 1 262.72 262.99 17.67 o 0 12 1 8.43 6.01 9.39 o 2 12 1 850.75 814.13 21.93 o 4 12 1 712.78 667.90 18.77 o 6 12 1 0.32 2.14 3.70 o -5 13 1 2330.23 2304.30 41.48 o -3 13 1 427.32 392.02 21.16 o -1 13 1 204.96 212.23 25.62 o 1 13 1 25.37 24.61 8.98 o 3 13 1 3.00 7.48 5.51 o 5 13 1 574.76 542.25 22.69 o -4 14 1 2405.62 2526.90 55.54 o -2 14 1 1034.10 1035.50 31.59 o 0 14 1 3178.41 3068.23 77.30 o 2 14 1 262.17 271.67 36.01 o 4 14 1 1086.35 1094.27 83.46 o -3 15 1 2116.41 2234.69 74.59 o -1 15 1 2377.27 2397.19 37.12 o 1 15 1 1820.95 1721.16 43.03 o 3 15 1 1702.11 1786.09 51.24 o -2 16 1 661.47 632.44 29.34 o 0 16 1 1409.97 1456.39 46.70 o -10 0 2 4387.03 4330.77 60.27 o -8 0 2 5171.87 5608.09 125.49 o -6 0 2 11595.06 12263.28 169.25 o -4 0 2 5246.53 5242.08 102.53 o -2 0 2 33.02 57.07 8.31 o 0 0 2 80274.11 56700.83 1013.05 o 2 0 2 1538.66 1372.60 52.28 o 4 0 2 10862.50 11021.83 149.81 o 6 0 2 8387.30 8065.27 456.34 o 8 0 2 3451.97 3651.87 81.17 o -9 1 2 2564.13 2572.72 36.51 o -7 1 2 469.93 486.39 26.81 o -5 1 2 8736.27 9234.82 105.39 o -3 1 2 123.44 97.24 5.19 o -1 1 2 1689.35 1638.40 21.16 o 1 1 2 2636.36 2342.75 28.84 o 3 1 2 4253.06 4394.07 43.24 o 5 1 2 6934.64 7051.07 72.04 o 7 1 2 581.70 498.62 41.99 o -10 2 2 1568.54 1537.78 26.80 o -8 2 2 7.18 9.97 5.33 o -6 2 2 1782.14 1756.40 55.05 o -4 2 2 1819.04 1908.62 22.67 o -2 2 2 420.79 353.69 12.02 o 0 2 2 641.11 614.44 8.48 o 2 2 2 555.41 489.71 11.26 o 4 2 2 3537.10 3512.76 35.06 o 6 2 2 657.58 663.51 16.84 o 8 2 2 54.83 47.23 15.35 o -9 3 2 13.04 30.97 7.49 o -7 3 2 144.99 153.01 11.10 o -5 3 2 1080.57 1116.36 24.13 o -3 3 2 5754.96 6615.01 60.89 o -1 3 2 4257.53 4697.51 39.98 o 1 3 2 18.35 21.79 4.61 o 3 3 2 1550.93 1839.18 25.08 o 5 3 2 67.92 76.74 6.89 o 7 3 2 88.07 96.81 9.16 o -8 4 2 1504.17 1516.35 59.16 o -6 4 2 199.54 182.48 17.35 o -4 4 2 28.73 24.03 3.22 o -2 4 2 681.53 604.72 10.47 o 0 4 2 1516.01 1621.94 20.41 o 2 4 2 4977.58 5021.62 50.02 o 4 4 2 48.56 47.65 3.80 o 6 4 2 2108.33 2105.86 38.49 o 8 4 2 200.70 193.52 12.34 o -9 5 2 2524.47 2375.59 53.50 o -7 5 2 1419.33 1508.15 51.02 o -5 5 2 1336.14 1339.25 25.28 o -3 5 2 1708.11 1614.93 19.72 o -1 5 2 62.21 124.76 5.50 o 1 5 2 5013.21 4874.30 42.82 o 3 5 2 2788.53 2854.92 35.11 o 5 5 2 2490.12 2584.72 42.86 o 7 5 2 1979.49 1906.63 31.47 o -8 6 2 5640.48 5492.08 115.74 o -6 6 2 3599.38 3532.55 66.45 o -4 6 2 5781.88 6018.64 55.54 o -2 6 2 3867.69 3797.29 35.13 o 0 6 2 8366.30 8262.33 80.08 o 2 6 2 10440.50 10693.07 92.27 o 4 6 2 3417.70 3647.13 58.34 o 6 6 2 6898.78 6872.85 105.67 o -9 7 2 1160.42 1201.26 73.03 o -7 7 2 2754.52 2951.49 58.48 o -5 7 2 1470.19 1527.03 23.40 o -3 7 2 8320.56 8753.93 87.74 o -1 7 2 614.80 527.29 9.55 o 1 7 2 6471.77 6508.77 66.01 o 3 7 2 3655.25 3633.42 74.49 o 5 7 2 2053.83 2100.86 38.68 o 7 7 2 2631.81 2665.04 68.40 o -8 8 2 480.98 431.41 29.64 o -6 8 2 179.86 181.58 10.26 o -4 8 2 5196.93 5332.50 58.99 o -2 8 2 1504.77 1537.57 27.43 o 0 8 2 278.97 225.14 12.90 o 2 8 2 4107.47 4219.72 42.77 o 4 8 2 412.71 384.31 13.83 o 6 8 2 838.72 829.80 23.78 o -7 9 2 3.38 2.40 8.72 o -5 9 2 17.06 17.87 5.45 o -3 9 2 12.71 18.41 4.04 o -1 9 2 110.84 132.50 10.87 o 1 9 2 1055.09 1031.56 17.29 o 3 9 2 1771.54 1816.53 28.71 o 5 9 2 123.27 113.47 8.29 o -8 10 2 238.55 223.04 24.17 o -6 10 2 626.58 555.32 27.50 o -4 10 2 3.70 0.01 9.27 o -2 10 2 21.20 16.26 7.50 o 0 10 2 771.11 713.35 12.99 o 2 10 2 6.41 10.48 2.91 o 4 10 2 1548.54 1552.15 34.33 o 6 10 2 221.71 191.48 16.29 o -7 11 2 875.71 1001.01 80.12 o -5 11 2 1474.28 1483.54 44.17 o -3 11 2 228.78 194.84 17.11 o -1 11 2 2555.13 2450.48 43.15 o 1 11 2 1180.97 1154.39 21.26 o 3 11 2 272.75 265.64 13.21 o 5 11 2 1889.78 1875.36 32.43 o -6 12 2 2196.66 2135.98 87.65 o -4 12 2 3538.32 3608.03 70.93 o -2 12 2 2340.57 2374.00 42.78 o 0 12 2 1872.25 1992.38 50.87 o 2 12 2 2648.79 2658.76 47.71 o 4 12 2 4101.81 4028.97 47.56 o -5 13 2 2584.14 2715.92 47.63 o -3 13 2 1160.17 1206.52 40.09 o -1 13 2 2953.58 2902.89 70.51 o 1 13 2 2153.94 2131.60 51.79 o 3 13 2 960.85 926.38 55.76 o -4 14 2 1815.05 1851.92 28.58 o -2 14 2 408.42 402.40 48.85 o 0 14 2 4621.65 4316.45 128.26 o 2 14 2 132.39 129.85 25.69 o -3 15 2 56.53 61.37 9.53 o -1 15 2 156.32 127.18 16.73 o 1 15 2 23.34 31.16 6.89 o -2 16 2 39.60 31.17 7.21 o 0 16 2 2.75 5.50 5.23 o -9 1 3 135.61 122.02 10.65 o -7 1 3 4606.34 4783.33 73.95 o -5 1 3 73.90 68.45 8.35 o -3 1 3 2439.12 2407.70 66.88 o -1 1 3 12587.90 12661.92 159.25 o 1 1 3 7700.91 7903.18 85.14 o 3 1 3 1636.00 1521.04 41.89 o 5 1 3 506.98 460.05 15.44 o 7 1 3 1570.12 1529.62 55.45 o -10 2 3 1034.82 1115.31 31.22 o -8 2 3 272.64 306.34 16.76 o -6 2 3 948.15 916.76 23.96 o -4 2 3 5205.44 5533.39 56.48 o -2 2 3 8916.81 8994.50 81.12 o 0 2 3 4491.42 4510.89 43.63 o 2 2 3 7155.56 7312.72 85.48 o 4 2 3 5781.49 5766.33 89.73 o 6 2 3 86.10 93.77 9.17 o -9 3 3 1078.92 1134.99 27.60 o -7 3 3 1458.49 1493.77 34.87 o -5 3 3 3329.60 3315.02 38.81 o -3 3 3 4864.83 4744.46 46.94 o -1 3 3 18616.47 18751.10 186.89 o 1 3 3 6603.02 6466.46 62.91 o 3 3 3 7069.48 7283.61 75.47 o 5 3 3 2753.41 2681.74 46.39 o 7 3 3 295.98 293.68 20.27 o -8 4 3 1102.01 1145.79 29.84 o -6 4 3 2383.80 2317.09 36.94 o -4 4 3 99.86 66.43 7.21 o -2 4 3 9464.86 9378.80 77.18 o 0 4 3 4713.81 4686.25 41.33 o 2 4 3 3929.76 3913.50 44.78 o 4 4 3 1741.33 1698.60 31.10 o 6 4 3 461.84 441.78 13.51 o -9 5 3 341.74 385.29 18.50 o -7 5 3 2686.65 2473.57 68.41 o -5 5 3 1495.10 1560.53 24.65 o -3 5 3 3553.03 3673.57 36.82 o -1 5 3 5270.77 5472.13 48.28 o 1 5 3 1777.95 1718.64 20.77 o 3 5 3 3783.00 3890.42 48.08 o 5 5 3 637.56 602.23 21.31 o 7 5 3 666.42 661.21 28.51 o -8 6 3 64.34 61.99 7.79 o -6 6 3 330.28 324.04 15.20 o -4 6 3 105.82 101.27 7.37 o -2 6 3 5.97 5.73 2.90 o 0 6 3 99.22 111.79 5.81 o 2 6 3 499.01 503.47 16.26 o 4 6 3 411.40 410.51 15.95 o 6 6 3 0.91 12.99 7.43 o -9 7 3 161.84 114.03 45.71 o -7 7 3 697.81 506.39 20.98 o -5 7 3 114.33 122.05 9.86 o -3 7 3 1124.03 1099.89 24.51 o -1 7 3 3476.42 3512.07 40.49 o 1 7 3 4627.45 4728.05 45.93 o 3 7 3 671.15 662.01 25.92 o 5 7 3 334.57 335.52 16.14 o -8 8 3 406.40 355.39 51.10 o -6 8 3 483.71 521.41 21.32 o -4 8 3 4967.12 5059.00 68.51 o -2 8 3 3922.81 4076.19 49.69 o 0 8 3 4603.38 4472.94 43.96 o 2 8 3 4075.96 4025.38 48.34 o 4 8 3 3746.27 3660.46 78.65 o 6 8 3 280.94 290.26 24.02 o -7 9 3 1815.04 1840.91 59.74 o -5 9 3 1386.24 1332.21 32.02 o -3 9 3 5895.72 6139.67 66.93 o -1 9 3 4583.85 4601.50 49.46 o 1 9 3 4103.31 4071.33 42.83 o 3 9 3 4663.40 4676.36 76.92 o 5 9 3 1172.48 1148.29 23.85 o -8 10 3 1999.19 2018.53 86.33 o -6 10 3 1706.27 1639.71 46.40 o -4 10 3 19.59 26.60 7.43 o -2 10 3 3866.61 3953.32 76.46 o 0 10 3 1847.82 1803.62 29.39 o 2 10 3 1876.08 1811.48 35.95 o 4 10 3 61.44 50.66 6.39 o -7 11 3 906.24 881.70 37.09 o -5 11 3 1245.25 1259.92 30.72 o -3 11 3 2820.55 2843.62 51.30 o -1 11 3 562.28 565.54 19.51 o 1 11 3 334.46 320.06 14.23 o 3 11 3 2144.39 2079.79 42.92 o 5 11 3 571.57 555.95 39.10 o -6 12 3 130.01 124.01 12.95 o -4 12 3 224.39 206.27 19.02 o -2 12 3 98.25 92.18 11.09 o 0 12 3 157.14 147.25 13.87 o 2 12 3 3.49 8.35 3.82 o 4 12 3 222.06 189.88 15.88 o -5 13 3 744.45 734.70 23.24 o -3 13 3 173.49 176.71 16.57 o -1 13 3 414.78 391.06 21.74 o 1 13 3 552.47 561.46 23.61 o 3 13 3 420.86 408.32 27.46 o -4 14 3 1049.43 1102.27 34.15 o -2 14 3 1151.67 1145.32 28.61 o 0 14 3 3310.56 3218.23 47.05 o 2 14 3 773.55 744.35 89.91 o -3 15 3 1516.63 1517.16 49.22 o -1 15 3 2163.03 2120.49 63.78 o 1 15 3 1504.28 1443.40 38.35 o -10 0 4 1977.00 1955.49 122.57 o -8 0 4 4434.60 4576.52 106.24 o -6 0 4 11746.25 12136.91 317.84 o -4 0 4 8532.43 8873.05 177.92 o -2 0 4 9746.86 9572.77 179.13 o 0 0 4 22863.96 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