#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/66/2226622.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_2226622_Fobs loop_ _publ_author_name 'Shuai, Qi' 'Zhao, Xiao-Nong' 'Zhao, Li' 'Hu, Fan' _publ_section_title ; Poly[\m~6~-pyridine-2,4-dicarboxylato-barium] ; _journal_coeditor_code PB2031 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m832 _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 93.471 _cell_angle_gamma 90.000 _cell_length_a 11.7570 _cell_length_b 7.2121 _cell_length_c 17.4547 _exptl_crystal_F_000 1120.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file pb2031Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 5 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 468.78 _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 8975.89 8349.26 177.68 o 4 0 0 82072.72 81712.88 1370.24 o 6 0 0 65642.46 61280.69 1358.57 o 8 0 0 37090.96 36852.82 467.01 o 10 0 0 9863.27 9716.55 322.10 o 12 0 0 14387.69 13523.56 427.99 o 14 0 0 6842.76 6632.85 299.38 o 1 1 0 4969.52 5080.32 142.14 o 3 1 0 12562.62 12410.86 161.51 o 5 1 0 2168.85 2139.15 174.79 o 7 1 0 9113.66 9603.46 192.32 o 9 1 0 18921.45 18778.28 278.88 o 11 1 0 1663.00 1622.13 120.26 o 13 1 0 3517.55 3245.99 134.88 o 15 1 0 6295.44 6668.64 221.39 o 0 2 0 104427.62 108545.91 1759.61 o 2 2 0 20562.61 23117.63 254.83 o 4 2 0 10658.99 10789.68 413.63 o 6 2 0 102.76 248.82 18.37 o 8 2 0 893.72 886.33 42.67 o 10 2 0 5041.48 4961.56 149.83 o 12 2 0 300.04 291.32 52.20 o 14 2 0 358.53 339.74 81.21 o 1 3 0 26555.67 27120.48 257.10 o 3 3 0 81469.09 82037.01 711.51 o 5 3 0 35032.04 36113.38 445.82 o 7 3 0 6051.03 6111.48 124.79 o 9 3 0 40875.13 41742.98 671.10 o 11 3 0 8334.35 8323.83 223.52 o 13 3 0 2363.70 1994.26 164.25 o 0 4 0 30134.72 29162.34 537.93 o 2 4 0 23735.65 24265.24 247.28 o 4 4 0 16828.73 16464.25 187.18 o 6 4 0 41672.36 40875.60 640.71 o 8 4 0 2409.54 2455.79 103.82 o 10 4 0 1944.79 1916.93 154.28 o 12 4 0 17130.01 17045.42 386.44 o 1 5 0 3.21 61.50 31.57 o 3 5 0 1460.10 1505.34 45.43 o 5 5 0 3.89 43.89 34.17 o 7 5 0 66.35 74.02 19.43 o 9 5 0 131.18 83.52 29.22 o 11 5 0 111.55 131.80 38.93 o 0 6 0 31739.53 31645.85 530.57 o 2 6 0 6299.09 6001.79 120.57 o 4 6 0 9051.99 9027.01 179.72 o 6 6 0 12848.89 12937.50 234.64 o 8 6 0 1881.97 2010.67 110.31 o 10 6 0 332.44 342.46 57.42 o 1 7 0 4473.58 4424.33 108.86 o 3 7 0 26222.23 26103.65 345.26 o 5 7 0 7572.01 7568.41 217.28 o 7 7 0 2590.72 2948.75 199.13 o 9 7 0 17743.01 18380.25 419.26 o 0 8 0 2134.74 2037.72 172.54 o 2 8 0 2541.74 2445.82 101.41 o 4 8 0 646.72 707.06 92.82 o 6 8 0 6198.53 5951.79 305.90 o 1 9 0 70.34 97.32 29.53 o 3 9 0 1739.70 1774.71 114.33 o -15 1 1 9934.46 9509.12 272.55 o -13 1 1 14.78 10.33 17.11 o -11 1 1 16696.69 16777.66 492.57 o -9 1 1 37010.73 36218.34 409.90 o -7 1 1 1633.69 2069.14 184.14 o -5 1 1 37839.23 38583.03 585.01 o -3 1 1 33705.98 34353.61 390.66 o -1 1 1 11221.78 11838.02 177.03 o 1 1 1 24390.90 26317.56 231.53 o 3 1 1 68937.30 69045.18 660.33 o 5 1 1 9276.95 9447.13 125.41 o 7 1 1 15061.75 15114.90 186.75 o 9 1 1 30866.57 30476.73 352.57 o 11 1 1 2402.53 2223.65 117.00 o 13 1 1 8673.15 8501.31 235.29 o 15 1 1 6785.90 6961.70 226.70 o -14 2 1 4875.13 4861.02 264.15 o -12 2 1 15486.10 14831.04 325.64 o -10 2 1 1669.48 1510.50 77.68 o -8 2 1 25059.73 24589.83 337.95 o -6 2 1 54578.14 52874.81 1046.80 o -4 2 1 7142.78 7834.85 117.13 o -2 2 1 161192.63 160672.11 1739.02 o 0 2 1 104800.16 102483.38 1738.58 o 2 2 1 7835.40 8893.05 99.22 o 4 2 1 40408.81 39391.68 406.06 o 6 2 1 66361.02 67263.01 769.98 o 8 2 1 3053.26 2947.85 102.53 o 10 2 1 23055.18 22464.65 331.47 o 12 2 1 24142.81 23683.06 451.31 o 14 2 1 558.57 414.36 87.84 o -13 3 1 162.50 177.31 69.60 o -11 3 1 3868.62 3815.46 141.59 o -9 3 1 3682.18 3640.27 183.58 o -7 3 1 3969.07 4179.98 99.53 o -5 3 1 5179.29 5343.37 109.15 o -3 3 1 30800.71 32700.42 398.97 o -1 3 1 2553.75 2740.98 54.04 o 1 3 1 5573.06 5709.86 78.03 o 3 3 1 14756.25 14889.07 161.93 o 5 3 1 956.12 1005.73 36.72 o 7 3 1 4956.56 5032.19 120.64 o 9 3 1 2791.00 2843.12 113.07 o 11 3 1 45.82 30.51 22.99 o 13 3 1 598.20 828.74 114.37 o -12 4 1 4998.06 4919.15 196.90 o -10 4 1 449.46 351.75 49.74 o -8 4 1 9078.59 8987.57 174.96 o -6 4 1 12908.92 13026.10 299.85 o -4 4 1 9497.05 9854.80 339.75 o -2 4 1 32580.25 33825.44 325.08 o 0 4 1 19325.22 19233.32 203.90 o 2 4 1 1013.17 1288.90 37.00 o 4 4 1 48.83 49.33 10.71 o 6 4 1 12745.86 12724.86 184.19 o 8 4 1 2433.52 2405.06 104.44 o 10 4 1 3271.93 3287.15 243.24 o 12 4 1 4631.07 4735.97 176.44 o -11 5 1 14478.20 14717.39 348.15 o -9 5 1 14276.52 14681.72 328.60 o -7 5 1 298.26 254.59 31.55 o -5 5 1 24663.82 24764.78 351.28 o -3 5 1 45979.66 45120.24 434.05 o -1 5 1 671.35 696.30 30.02 o 1 5 1 33685.95 33206.50 335.36 o 3 5 1 56409.78 56939.35 535.22 o 5 5 1 2781.64 2881.62 68.53 o 7 5 1 27134.26 27551.53 492.85 o 9 5 1 25769.73 25614.19 487.30 o 11 5 1 537.53 530.23 66.31 o -10 6 1 752.53 710.32 89.51 o -8 6 1 2995.29 3252.52 160.18 o -6 6 1 24824.47 24584.88 369.11 o -4 6 1 24.44 13.32 15.02 o -2 6 1 5993.09 5816.45 117.84 o 0 6 1 21412.24 20770.29 272.71 o 2 6 1 2969.12 2911.33 79.98 o 4 6 1 23733.55 24016.24 278.36 o 6 6 1 7880.82 8077.38 174.09 o 8 6 1 13.67 26.35 31.48 o 10 6 1 4509.90 4701.15 249.16 o -9 7 1 52.63 44.74 43.08 o -7 7 1 10.49 18.23 33.14 o -5 7 1 68.42 173.15 134.22 o -3 7 1 275.19 294.03 90.32 o -1 7 1 7.77 13.40 11.37 o 1 7 1 17.14 37.13 23.92 o 3 7 1 782.35 838.75 50.42 o 5 7 1 155.70 129.58 34.92 o 7 7 1 776.70 586.82 99.46 o 9 7 1 310.26 295.09 71.26 o -6 8 1 23602.74 23348.19 482.95 o -4 8 1 102.81 118.95 35.72 o -2 8 1 13490.38 13380.80 290.89 o 0 8 1 22079.35 21658.33 314.60 o 2 8 1 1059.78 981.26 58.03 o 4 8 1 14498.48 13975.26 335.70 o 6 8 1 8186.86 8943.86 386.11 o -3 9 1 8435.61 8695.99 269.42 o -1 9 1 352.47 326.54 50.01 o 1 9 1 7550.11 7540.28 174.24 o 3 9 1 8375.83 8700.20 265.21 o -14 0 2 9497.12 9294.25 366.44 o -12 0 2 18704.75 17726.89 521.33 o -10 0 2 773.53 789.15 102.79 o -8 0 2 43090.00 40716.61 937.46 o -6 0 2 100047.34 94267.41 4818.17 o -4 0 2 8519.25 8843.48 154.24 o -2 0 2 209462.89 193143.88 8974.56 o 0 0 2 67005.27 71897.46 1436.38 o 2 0 2 2747.97 3004.81 65.14 o 4 0 2 153658.48 150240.78 1994.45 o 6 0 2 56292.27 55533.25 640.63 o 8 0 2 3617.68 3769.73 109.14 o 10 0 2 30984.31 30931.43 546.25 o 12 0 2 10846.89 11087.64 376.98 o 14 0 2 884.48 799.03 104.44 o -15 1 2 1847.04 1841.71 111.41 o -13 1 2 617.71 635.20 63.87 o -11 1 2 8744.88 8449.48 356.66 o -9 1 2 8001.98 8102.11 265.26 o -7 1 2 558.54 635.02 28.14 o -5 1 2 26540.97 26574.79 318.91 o -3 1 2 20286.06 20392.61 307.27 o -1 1 2 1228.32 1278.97 30.58 o 1 1 2 42337.05 44490.39 383.46 o 3 1 2 28010.57 28347.19 234.31 o 5 1 2 3098.48 3267.25 52.12 o 7 1 2 25060.03 24917.70 250.04 o 9 1 2 10869.58 10699.76 161.36 o 11 1 2 298.84 231.52 32.70 o 13 1 2 7359.87 7340.04 283.71 o 15 1 2 3539.26 3573.94 225.76 o -14 2 2 290.14 351.32 55.21 o -12 2 2 1448.40 1441.15 127.70 o -10 2 2 91.09 77.13 24.27 o -8 2 2 637.18 599.14 44.70 o -6 2 2 11470.95 12003.37 150.73 o -4 2 2 216.87 208.21 17.43 o -2 2 2 10757.26 11211.31 128.81 o 0 2 2 406.91 387.64 14.43 o 2 2 2 1318.34 1343.39 29.37 o 4 2 2 19775.34 20219.05 384.42 o 6 2 2 1765.87 1792.43 40.48 o 8 2 2 2007.13 1970.32 55.61 o 10 2 2 2679.83 2640.19 84.59 o 12 2 2 750.76 798.01 67.50 o 14 2 2 147.72 115.99 53.03 o -13 3 2 1845.52 1766.45 157.57 o -11 3 2 16559.09 17319.15 659.57 o -9 3 2 13456.48 13412.63 228.94 o -7 3 2 2353.34 2337.07 72.76 o -5 3 2 61785.35 60845.79 613.70 o -3 3 2 44150.59 43452.77 631.17 o -1 3 2 2204.68 2130.20 39.78 o 1 3 2 90935.05 92118.20 884.05 o 3 3 2 77081.52 79295.70 693.41 o 5 3 2 1532.36 1548.12 52.62 o 7 3 2 39725.70 39380.47 429.91 o 9 3 2 23550.95 23270.92 476.71 o 11 3 2 20.13 95.32 66.28 o 13 3 2 11383.52 11612.99 440.18 o -12 4 2 10041.83 10260.30 273.92 o -10 4 2 4.07 256.83 66.28 o -8 4 2 33617.81 33450.81 455.22 o -6 4 2 23280.54 23680.91 333.98 o -4 4 2 812.29 674.20 55.72 o -2 4 2 37202.20 36078.00 342.91 o 0 4 2 21846.76 21603.57 220.62 o 2 4 2 2701.97 2800.16 57.54 o 4 4 2 19212.86 19126.94 213.88 o 6 4 2 20345.55 20366.95 260.97 o 8 4 2 1002.26 999.90 115.24 o 10 4 2 19814.21 19942.93 406.00 o 12 4 2 6306.81 6330.63 209.32 o -11 5 2 397.79 471.24 63.80 o -9 5 2 10.15 44.74 24.60 o -7 5 2 906.35 833.13 66.63 o -5 5 2 937.56 1028.64 50.01 o -3 5 2 280.40 314.15 24.62 o -1 5 2 1365.73 1302.21 46.45 o 1 5 2 2888.89 2946.24 65.32 o 3 5 2 442.43 468.48 28.36 o 5 5 2 307.42 321.96 49.60 o 7 5 2 1334.85 1411.53 82.62 o 9 5 2 686.60 564.96 63.26 o 11 5 2 1.22 8.28 22.26 o -10 6 2 544.63 583.74 69.67 o -8 6 2 15893.03 15926.94 353.02 o -6 6 2 8411.71 8486.85 179.73 o -4 6 2 4908.89 5030.16 158.50 o -2 6 2 32038.36 31368.46 374.23 o 0 6 2 9683.21 9739.35 161.77 o 2 6 2 796.67 856.28 39.92 o 4 6 2 16725.73 17087.91 219.16 o 6 6 2 20293.88 19904.08 400.58 o 8 6 2 37.31 20.67 18.03 o 10 6 2 9513.59 9305.77 298.14 o -9 7 2 8770.21 9049.52 382.89 o -7 7 2 497.71 471.63 61.32 o -5 7 2 16862.92 16776.83 363.21 o -3 7 2 15637.37 14921.27 330.09 o -1 7 2 312.07 314.22 32.50 o 1 7 2 17587.77 17226.18 255.43 o 3 7 2 11744.24 11859.88 202.48 o 5 7 2 16.35 48.86 25.01 o 7 7 2 16411.29 16730.90 381.88 o 9 7 2 7878.60 8331.56 260.02 o -6 8 2 1618.65 1740.78 107.90 o -4 8 2 246.34 224.37 47.19 o -2 8 2 4552.40 4417.94 171.50 o 0 8 2 6829.76 6321.22 146.03 o 2 8 2 960.42 951.07 57.94 o 4 8 2 6807.30 6715.74 215.10 o 6 8 2 1525.30 1568.75 150.91 o -3 9 2 918.97 1026.12 94.23 o -1 9 2 359.61 409.03 78.72 o 1 9 2 2047.09 2162.73 104.38 o 3 9 2 1739.34 1848.84 115.40 o -15 1 3 2014.61 2232.58 175.82 o -13 1 3 3488.30 3252.53 200.90 o -11 1 3 20672.03 19435.44 431.67 o -9 1 3 8654.78 8655.78 168.15 o -7 1 3 16038.37 16025.17 288.99 o -5 1 3 66021.70 66954.44 1267.25 o -3 1 3 52.42 478.90 46.40 o -1 1 3 5757.17 6021.29 118.20 o 1 1 3 40714.01 41487.21 409.77 o 3 1 3 32090.24 32370.52 294.46 o 5 1 3 14585.26 14678.58 153.08 o 7 1 3 34307.54 34120.98 372.73 o 9 1 3 8524.73 8582.17 139.22 o 11 1 3 1794.77 1792.88 72.90 o 13 1 3 17722.86 17829.88 380.26 o -14 2 3 15629.73 15296.15 359.35 o -12 2 3 4670.36 4430.25 244.26 o -10 2 3 11510.46 11477.90 367.68 o -8 2 3 57575.83 58503.75 1058.03 o -6 2 3 18353.41 18736.39 323.00 o -4 2 3 45570.45 48049.66 920.26 o -2 2 3 116922.16 113798.31 1231.53 o 0 2 3 44946.59 45859.12 521.19 o 2 2 3 19819.12 19554.45 193.13 o 4 2 3 119427.71 120293.08 1117.50 o 6 2 3 21745.51 21578.04 220.42 o 8 2 3 9510.75 9251.78 143.82 o 10 2 3 27258.87 27868.31 395.09 o 12 2 3 6397.51 6285.09 229.53 o 14 2 3 1446.12 1422.75 139.29 o -13 3 3 137.47 89.48 58.00 o -11 3 3 2718.65 2906.70 131.95 o -9 3 3 1615.05 1557.04 76.00 o -7 3 3 7.27 2.39 8.25 o -5 3 3 1904.70 1767.65 107.13 o -3 3 3 13686.15 14257.01 170.22 o -1 3 3 2601.04 2400.88 47.16 o 1 3 3 14537.10 14501.06 158.48 o 3 3 3 23.70 36.94 8.24 o 5 3 3 3510.95 3543.94 55.98 o 7 3 3 8545.04 8204.56 166.44 o 9 3 3 311.37 211.23 37.75 o 11 3 3 3350.97 3383.78 199.24 o 13 3 3 1692.62 1777.35 108.09 o -12 4 3 1137.91 1129.10 130.98 o -10 4 3 1560.93 1513.05 89.44 o -8 4 3 8882.05 9329.84 183.81 o -6 4 3 4711.38 4713.91 112.33 o -4 4 3 7797.14 7689.59 141.75 o -2 4 3 5887.07 5462.30 107.59 o 0 4 3 2349.53 2273.62 79.70 o 2 4 3 2099.59 2106.56 49.86 o 4 4 3 16910.54 16712.45 194.62 o 6 4 3 864.48 1015.07 124.75 o 8 4 3 3571.93 3633.02 134.55 o 10 4 3 5144.09 4868.40 170.32 o 12 4 3 1360.81 1502.60 100.65 o -11 5 3 17509.92 18312.53 401.37 o -9 5 3 4122.75 4235.53 154.43 o -7 5 3 12046.24 11889.14 218.19 o -5 5 3 40501.53 40269.02 521.53 o -3 5 3 18576.59 18259.75 229.78 o -1 5 3 14574.94 14010.91 193.28 o 1 5 3 74135.07 73906.35 675.26 o 3 5 3 19961.80 20706.75 237.57 o 5 5 3 7998.55 8253.17 130.52 o 7 5 3 40708.89 41192.30 684.18 o 9 5 3 9203.69 9095.21 247.41 o 11 5 3 3160.63 3091.67 195.03 o -10 6 3 1197.57 1241.21 93.70 o -8 6 3 12840.16 13188.52 250.79 o -6 6 3 3091.68 2914.73 137.80 o -4 6 3 710.88 700.84 60.95 o -2 6 3 23500.21 22587.64 333.56 o 0 6 3 5647.45 5434.23 113.42 o 2 6 3 6337.63 6366.88 114.30 o 4 6 3 14304.12 14434.67 196.83 o 6 6 3 3203.61 3225.64 133.25 o 8 6 3 4460.22 4323.43 165.64 o 10 6 3 8931.15 9243.80 271.94 o -9 7 3 54.13 39.77 39.77 o -7 7 3 585.02 552.73 65.59 o -5 7 3 226.77 142.16 67.94 o -3 7 3 101.74 141.71 33.74 o -1 7 3 1.94 10.98 10.88 o 1 7 3 472.58 452.14 44.50 o 3 7 3 442.93 442.95 39.82 o 5 7 3 23.07 21.87 26.19 o 7 7 3 723.96 746.40 77.94 o 9 7 3 112.37 73.86 38.45 o -6 8 3 1553.52 1352.84 101.02 o -4 8 3 2622.88 2608.48 132.57 o -2 8 3 20995.55 20470.99 492.16 o 0 8 3 5247.91 5133.05 129.56 o 2 8 3 5618.32 5568.04 139.01 o 4 8 3 18258.21 16710.89 1069.56 o 6 8 3 4181.16 4452.23 260.72 o -3 9 3 4306.07 4052.58 179.48 o -1 9 3 3008.11 3074.27 154.89 o 1 9 3 12528.27 12686.22 348.59 o 3 9 3 2955.87 3094.36 150.62 o -14 0 4 12565.61 11947.18 435.44 o -10 0 4 13560.18 12745.88 451.74 o -8 0 4 31949.37 31989.70 800.25 o -6 0 4 3146.91 3162.24 82.13 o -4 0 4 96069.31 95183.77 1283.38 o -2 0 4 148266.17 145364.88 2758.64 o 0 0 4 675.08 772.15 36.62 o 2 0 4 130975.30 127640.84 2189.86 o 4 0 4 201617.97 201637.08 2675.67 o 6 0 4 308.97 334.02 30.65 o 8 0 4 49503.41 48505.66 729.35 o 10 0 4 30718.75 30710.17 515.69 o 12 0 4 2673.64 2675.32 164.30 o 14 0 4 7918.32 7624.56 326.15 o -15 1 4 88.68 144.16 59.65 o -13 1 4 6754.89 6425.76 292.76 o -11 1 4 13663.28 13512.37 330.38 o -9 1 4 975.47 1193.57 81.43 o -7 1 4 11335.90 11370.23 189.79 o -5 1 4 37301.68 36408.79 1356.78 o -3 1 4 15154.56 16011.66 262.78 o -1 1 4 6922.79 6971.52 103.75 o 1 1 4 43003.86 43697.04 437.70 o 3 1 4 6104.81 6619.50 95.99 o 5 1 4 12114.21 11949.97 179.81 o 7 1 4 10577.47 10436.01 151.15 o 9 1 4 300.35 335.78 27.10 o 11 1 4 4341.44 4274.46 122.01 o 13 1 4 6814.56 7218.59 215.00 o -14 2 4 1647.90 1535.69 145.94 o -12 2 4 127.61 111.40 36.27 o -10 2 4 484.08 575.13 60.81 o -8 2 4 4227.55 4279.62 128.16 o -6 2 4 8130.83 8538.01 278.11 o -4 2 4 2021.58 1921.49 68.23 o -2 2 4 11142.29 11199.36 153.22 o 0 2 4 4698.95 5197.83 91.87 o 2 2 4 13.25 48.96 18.81 o 4 2 4 11029.78 11282.96 115.68 o 6 2 4 443.04 435.46 25.31 o 8 2 4 2913.58 3033.37 74.14 o 10 2 4 130.58 90.20 25.70 o 12 2 4 44.31 13.94 21.54 o 14 2 4 735.31 813.87 116.03 o -13 3 4 10449.52 10231.33 344.97 o -11 3 4 15225.58 15107.76 486.70 o -9 3 4 96.03 121.18 24.18 o -7 3 4 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