#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:23:33 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181229 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/07/2230704.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_2230704_Fobs loop_ _publ_author_name 'Pasdar, Hoda' 'Siabi, Shadi' 'Notash, Behrouz' 'Aghabozorg, Hossein' 'Foroughifar, Naser' _publ_section_title ; Poly[tri-\m~2~-aqua-(\m~3~-pyridine-2,4-dicarboxylato-\k^4^N,O^2^:O^2^:O^2'^)barium] ; _journal_coeditor_code HY2431 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m848 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.128 _cell_angle_gamma 90.000 _cell_length_a 11.0787 _cell_length_b 13.7139 _cell_length_c 6.5961 _exptl_crystal_F_000 516.00 _reflns_d_resolution_high 0.7298 _cod_data_source_file hy2431Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' KHD91H in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 212.67 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 5188.69 4800.43 51.93 o 3 0 0 470.14 438.23 16.05 o 4 0 0 945.34 915.14 16.76 o 5 0 0 18469.63 17646.05 66.23 o 6 0 0 20324.19 19056.71 64.78 o 7 0 0 14283.99 13823.80 51.21 o 8 0 0 13405.41 12917.60 48.01 o 9 0 0 86.86 94.33 14.02 o 10 0 0 443.74 449.53 15.64 o 11 0 0 325.08 328.59 17.23 o 12 0 0 5049.48 5197.62 32.91 o 13 0 0 8843.41 9567.21 40.97 o 14 0 0 2235.00 2346.41 49.01 o 15 0 0 1194.54 1335.10 20.47 o 1 1 0 6489.81 7945.78 101.50 o 2 1 0 9951.12 10801.04 87.27 o 3 1 0 14851.40 14624.79 82.37 o 4 1 0 9863.97 9395.79 55.15 o 5 1 0 5836.14 5438.55 37.73 o 6 1 0 1915.19 1915.21 41.27 o 7 1 0 983.27 965.21 12.00 o 8 1 0 2877.59 2775.49 80.30 o 9 1 0 2480.46 2526.38 16.56 o 10 1 0 3553.35 3635.35 24.18 o 11 1 0 5328.96 5492.78 161.42 o 12 1 0 1829.02 1922.37 37.90 o 13 1 0 198.72 211.10 15.46 o 14 1 0 5.64 28.75 11.71 o 15 1 0 895.67 1019.81 13.06 o 0 2 0 554.29 757.19 15.46 o 1 2 0 1031.28 1189.86 18.30 o 2 2 0 26.28 42.38 14.34 o 3 2 0 8.30 19.43 10.19 o 4 2 0 1298.52 1348.88 22.31 o 6 2 0 2566.14 2541.92 25.37 o 7 2 0 990.31 916.21 12.41 o 8 2 0 71.40 74.29 7.42 o 9 2 0 14.88 18.48 9.80 o 10 2 0 56.03 67.13 10.47 o 11 2 0 116.52 112.10 9.34 o 12 2 0 110.37 126.35 12.50 o 13 2 0 218.96 239.92 11.06 o 14 2 0 243.81 284.43 13.91 o 15 2 0 123.88 125.71 11.96 o 1 3 0 884.33 972.94 13.26 o 2 3 0 4226.13 4450.76 74.91 o 3 3 0 15699.81 16252.35 85.69 o 4 3 0 12390.56 12979.47 67.55 o 5 3 0 1669.59 1615.80 23.29 o 6 3 0 259.63 269.70 13.09 o 9 3 0 4425.75 3449.32 1260.49 o 10 3 0 2558.26 2294.22 281.27 o 11 3 0 2260.83 2091.28 305.88 o 12 3 0 390.93 385.16 80.46 o 13 3 0 11.67 14.09 8.32 o 14 3 0 7.23 32.33 14.72 o 1 4 0 1610.23 1667.56 11.85 o 2 4 0 1544.47 1533.39 33.16 o 3 4 0 1588.94 1627.82 28.06 o 4 4 0 185.82 194.96 8.15 o 5 4 0 12229.93 12532.43 61.38 o 6 4 0 13932.92 13449.42 60.69 o 7 4 0 10906.12 10337.77 50.52 o 9 4 0 71.38 142.43 10.52 o 10 4 0 423.79 418.44 11.97 o 11 4 0 127.77 144.21 10.91 o 12 4 0 2984.48 3068.12 29.21 o 13 4 0 6427.73 7108.05 30.08 o 14 4 0 2483.04 2732.26 96.98 o 1 5 0 24540.85 28200.59 350.73 o 2 5 0 38578.10 43677.78 103.08 o 3 5 0 27848.77 30341.57 77.84 o 4 5 0 14204.91 14878.97 216.00 o 5 5 0 10967.49 10935.68 165.02 o 6 5 0 2975.61 2938.25 51.88 o 7 5 0 638.79 617.40 27.51 o 8 5 0 5183.65 4986.47 27.89 o 9 5 0 2917.66 2930.78 22.32 o 10 5 0 5776.53 5687.81 157.42 o 11 5 0 6584.94 6720.11 22.51 o 12 5 0 1816.75 1821.66 23.60 o 13 5 0 1.45 9.33 12.06 o 14 5 0 371.25 390.68 13.24 o 0 6 0 4601.17 5131.87 32.87 o 1 6 0 4545.61 4800.74 50.55 o 2 6 0 347.82 345.12 16.41 o 3 6 0 238.58 268.80 17.40 o 4 6 0 195.95 206.25 8.45 o 5 6 0 2767.95 2760.94 113.61 o 6 6 0 1828.42 1776.70 97.22 o 7 6 0 1791.05 1788.84 17.06 o 8 6 0 800.61 811.75 10.63 o 9 6 0 368.23 373.14 11.49 o 10 6 0 106.20 104.25 11.47 o 11 6 0 62.30 65.53 9.78 o 12 6 0 255.98 269.64 11.26 o 13 6 0 794.28 840.04 22.00 o 14 6 0 905.47 1023.63 26.78 o 1 7 0 1.16 15.68 5.81 o 2 7 0 34.51 39.39 5.98 o 3 7 0 800.70 835.77 21.80 o 4 7 0 1199.34 1248.39 28.44 o 5 7 0 1.44 11.97 8.84 o 6 7 0 747.05 753.99 18.26 o 7 7 0 509.78 536.12 10.93 o 8 7 0 386.12 377.14 8.65 o 9 7 0 482.66 467.61 12.42 o 10 7 0 296.51 307.68 23.60 o 11 7 0 241.17 249.74 10.67 o 12 7 0 1.61 10.15 9.78 o 13 7 0 24.69 30.89 11.43 o 14 7 0 14.31 40.12 14.72 o 0 8 0 24297.57 27958.84 95.99 o 1 8 0 3213.69 3160.80 12.51 o 2 8 0 3699.32 3741.88 68.03 o 3 8 0 1415.93 1489.23 29.15 o 4 8 0 888.54 880.67 12.01 o 5 8 0 8794.14 8804.77 82.51 o 6 8 0 8156.89 8137.69 201.94 o 7 8 0 7598.78 7643.37 122.92 o 8 8 0 6848.33 6773.58 112.29 o 9 8 0 40.80 111.48 39.19 o 10 8 0 2.36 26.47 16.56 o 11 8 0 685.77 705.00 13.90 o 12 8 0 2064.98 2073.05 34.64 o 13 8 0 3000.10 3114.73 62.36 o 1 9 0 4460.03 4697.68 37.21 o 2 9 0 8062.65 8287.18 108.54 o 3 9 0 8535.88 8434.95 76.66 o 4 9 0 7677.78 7753.94 97.61 o 5 9 0 7246.55 7367.45 83.03 o 6 9 0 1475.65 1471.95 48.81 o 7 9 0 485.92 479.66 9.56 o 8 9 0 5218.40 5163.72 28.37 o 9 9 0 2545.60 2487.67 22.12 o 10 9 0 4941.54 4805.52 84.46 o 11 9 0 5020.42 4949.26 79.52 o 12 9 0 2198.62 2332.84 46.56 o 13 9 0 188.86 216.64 13.01 o 0 10 0 15546.33 15889.25 35.20 o 1 10 0 11232.05 11394.63 26.38 o 2 10 0 1879.74 1850.35 24.33 o 3 10 0 93.68 108.62 7.97 o 4 10 0 692.41 612.09 106.44 o 5 10 0 3540.01 3630.20 102.31 o 6 10 0 3876.75 3846.94 101.27 o 7 10 0 4274.81 4191.94 90.34 o 8 10 0 2116.79 2087.01 37.71 o 9 10 0 710.42 663.99 32.39 o 10 10 0 35.57 40.32 11.43 o 11 10 0 568.22 579.92 17.95 o 12 10 0 1236.18 1326.58 29.69 o 1 11 0 135.44 154.11 8.38 o 2 11 0 154.07 153.24 15.61 o 3 11 0 55.34 72.51 7.97 o 4 11 0 24.51 39.04 9.42 o 5 11 0 371.89 380.34 18.83 o 6 11 0 0.85 -0.78 9.07 o 7 11 0 3.07 10.17 9.43 o 8 11 0 90.67 91.16 10.40 o 9 11 0 98.81 101.14 11.67 o 10 11 0 1.75 17.43 12.64 o 11 11 0 25.18 37.70 16.32 o 12 11 0 61.60 48.84 19.12 o 0 12 0 4160.54 4323.42 27.69 o 1 12 0 1152.68 1136.05 11.89 o 2 12 0 1405.50 1363.99 11.30 o 3 12 0 550.00 559.30 9.41 o 4 12 0 124.03 135.68 8.04 o 5 12 0 864.11 881.04 27.03 o 6 12 0 387.52 390.13 12.49 o 7 12 0 1187.90 1183.13 34.52 o 8 12 0 2684.30 2624.70 60.34 o 9 12 0 229.94 239.37 15.05 o 10 12 0 70.80 91.33 13.64 o 11 12 0 234.68 226.09 15.86 o 1 13 0 1719.38 1741.35 51.09 o 2 13 0 4069.50 3982.90 15.79 o 3 13 0 6226.14 6127.85 30.57 o 4 13 0 6148.59 6142.61 60.83 o 5 13 0 4327.75 4358.94 39.81 o 6 13 0 732.94 735.69 29.08 o 7 13 0 167.23 170.37 11.77 o 8 13 0 3312.05 3250.61 83.72 o 9 13 0 2226.05 2145.60 61.71 o 10 13 0 3376.01 3321.98 29.45 o 0 14 0 4412.18 4494.71 28.95 o 1 14 0 3292.64 3211.79 20.38 o 2 14 0 1029.11 995.20 24.97 o 3 14 0 130.82 130.02 9.67 o 4 14 0 248.53 243.69 10.16 o 5 14 0 2005.67 1956.83 42.26 o 6 14 0 3492.59 3590.99 103.63 o 7 14 0 3871.19 3789.52 148.65 o 8 14 0 1698.70 1678.02 50.19 o 9 14 0 496.04 489.89 15.50 o 10 14 0 41.52 55.68 16.23 o 1 15 0 648.06 646.34 12.87 o 2 15 0 1141.75 1079.03 15.17 o 3 15 0 1469.63 1465.01 15.82 o 4 15 0 503.33 506.18 17.81 o 5 15 0 742.87 747.69 16.12 o 6 15 0 55.92 61.92 14.11 o 7 15 0 3.60 2.53 12.38 o 8 15 0 321.71 313.05 15.05 o 9 15 0 262.47 254.23 14.04 o 0 16 0 293.85 279.69 19.45 o 1 16 0 86.20 106.23 26.29 o 2 16 0 206.45 204.54 17.06 o 3 16 0 65.15 58.95 13.85 o 4 16 0 168.43 167.19 15.14 o 5 16 0 343.05 311.97 13.04 o 6 16 0 56.65 62.77 15.60 o 7 16 0 162.32 165.65 14.67 o 1 17 0 471.03 476.49 24.89 o 2 17 0 1134.30 1082.20 22.56 o 3 17 0 1918.14 1875.94 21.18 o 4 17 0 1690.14 1712.64 20.20 o 5 17 0 1021.28 1038.42 18.28 o 6 17 0 317.23 338.36 16.84 o 0 18 0 2894.84 2846.46 29.32 o 1 18 0 2155.19 2103.45 19.47 o 2 18 0 1007.65 998.20 18.76 o 3 18 0 119.93 142.67 17.01 o 4 18 0 148.72 132.33 14.79 o -15 1 1 1435.91 1588.07 52.53 o -14 1 1 1622.71 1792.81 17.77 o -13 1 1 1315.10 1379.66 15.85 o -12 1 1 1274.81 1309.08 14.38 o -11 1 1 314.53 351.00 11.48 o -10 1 1 11.64 22.80 10.25 o -9 1 1 12114.24 12149.84 77.09 o -8 1 1 3529.00 3524.12 17.61 o -7 1 1 2637.01 2460.03 60.21 o -6 1 1 2946.32 2774.73 43.65 o -5 1 1 1085.74 1056.19 9.63 o -4 1 1 3371.47 3471.74 63.87 o -3 1 1 4662.59 4753.47 70.56 o -2 1 1 7862.35 7963.47 212.61 o -1 1 1 23771.23 23903.66 402.84 o 0 1 1 1970.08 2161.39 28.69 o 1 1 1 7969.53 8885.53 138.27 o 2 1 1 2794.17 3107.59 52.85 o 3 1 1 5902.76 5738.53 83.07 o 4 1 1 25854.84 24887.62 87.08 o 5 1 1 3139.94 2964.72 27.87 o 6 1 1 7326.98 6838.03 38.07 o 7 1 1 6842.64 6470.85 35.70 o 8 1 1 4186.82 3989.67 36.77 o 9 1 1 297.79 289.77 10.47 o 10 1 1 371.59 393.80 9.44 o 11 1 1 2178.59 2181.29 332.07 o 12 1 1 3309.82 3489.61 537.08 o 13 1 1 1262.93 1289.69 24.79 o 14 1 1 1318.68 1547.20 28.84 o -15 2 1 9.34 41.70 29.46 o -14 2 1 23.82 30.15 14.69 o -13 2 1 1322.42 1382.91 14.16 o -12 2 1 6237.62 6647.40 57.47 o -11 2 1 8649.44 8680.13 143.30 o -10 2 1 6498.02 6263.63 218.98 o -9 2 1 6692.78 6229.88 22.98 o -8 2 1 11.09 25.44 9.00 o -7 2 1 1033.73 1012.69 9.50 o -6 2 1 10793.23 10360.41 94.44 o -5 2 1 33543.84 32776.00 293.99 o -4 2 1 45226.92 41470.94 710.78 o -3 2 1 22755.58 21849.76 746.88 o -2 2 1 126.35 130.86 16.63 o -1 2 1 809.19 863.58 40.80 o 0 2 1 6113.24 6485.60 258.97 o 1 2 1 10516.67 11791.45 353.20 o 2 2 1 32458.74 35287.30 644.20 o 3 2 1 16630.36 16567.28 606.06 o 4 2 1 7125.47 6464.93 91.90 o 5 2 1 8924.31 8769.83 34.82 o 6 2 1 1.48 19.69 7.99 o 7 2 1 5975.25 5617.44 210.70 o 8 2 1 11671.99 10723.53 41.60 o 9 2 1 14301.14 13499.91 47.38 o 10 2 1 6427.76 6600.56 35.53 o 11 2 1 2567.63 2580.15 14.85 o 12 2 1 148.48 160.40 10.72 o 13 2 1 281.42 278.50 11.91 o 14 2 1 2687.33 2995.96 44.47 o -14 3 1 2583.91 2915.55 124.06 o -13 3 1 1637.29 1733.57 38.01 o -12 3 1 843.79 858.80 12.37 o -11 3 1 30.71 48.70 11.13 o -10 3 1 711.03 689.73 14.55 o -9 3 1 15458.92 14643.51 134.54 o -8 3 1 7756.25 7426.53 99.52 o -7 3 1 9324.37 8760.52 109.04 o -6 3 1 14625.73 14305.10 280.96 o -5 3 1 5938.80 5955.02 199.19 o -4 3 1 5099.62 5585.41 108.95 o -3 3 1 13286.12 13872.83 212.93 o -2 3 1 18105.17 18365.11 405.05 o -1 3 1 32087.12 34788.61 155.92 o 0 3 1 2009.89 2163.70 28.66 o 1 3 1 10454.21 11732.46 202.69 o 2 3 1 6222.20 6953.61 89.28 o 3 3 1 113.93 184.59 47.68 o 4 3 1 10949.34 10849.61 46.84 o 5 3 1 3356.89 3069.65 29.82 o 6 3 1 11861.32 11369.09 120.67 o 7 3 1 12608.71 12123.32 262.02 o 8 3 1 2987.65 2894.06 21.57 o 9 3 1 30.74 54.89 11.02 o 10 3 1 2312.51 2305.59 22.38 o 11 3 1 3751.63 3811.93 16.91 o 12 3 1 5460.07 5759.27 62.56 o 13 3 1 2828.46 2979.50 40.37 o 14 3 1 2042.12 2340.01 36.82 o -14 4 1 10.37 20.70 15.99 o -13 4 1 6.51 42.17 13.69 o -12 4 1 157.48 164.64 10.67 o -11 4 1 1264.94 1252.15 14.46 o -10 4 1 2442.72 2390.91 89.00 o -9 4 1 763.88 738.90 12.06 o -8 4 1 10.97 13.25 6.68 o -7 4 1 836.57 814.25 19.02 o -6 4 1 573.75 583.12 10.74 o -5 4 1 520.67 493.22 9.43 o -4 4 1 3077.52 3155.67 98.37 o -3 4 1 284.38 331.05 9.81 o -2 4 1 146.71 175.12 9.09 o -1 4 1 4009.81 4448.45 23.25 o 0 4 1 193.06 230.38 12.78 o 1 4 1 4626.82 4895.03 61.88 o 2 4 1 10585.39 11683.18 155.31 o 3 4 1 4513.85 4743.99 118.50 o 4 4 1 606.89 614.44 13.31 o 5 4 1 2.78 5.69 8.84 o 6 4 1 34.15 47.62 9.72 o 7 4 1 83.72 72.54 9.78 o 8 4 1 290.76 275.56 11.72 o 9 4 1 2317.00 2246.73 19.67 o 10 4 1 2021.10 1993.81 17.31 o 11 4 1 304.33 308.68 10.61 o 12 4 1 15.45 15.30 9.39 o 13 4 1 2.57 10.42 10.49 o 14 4 1 274.12 301.14 12.37 o -14 5 1 545.92 564.25 13.18 o -13 5 1 274.64 305.99 16.10 o -12 5 1 62.92 117.56 36.32 o -11 5 1 29.78 25.15 11.82 o -10 5 1 5.40 16.82 10.70 o -9 5 1 4270.82 4150.08 45.28 o -8 5 1 670.04 664.25 8.49 o -7 5 1 1119.23 1072.10 20.69 o -6 5 1 1285.69 1300.92 17.52 o -5 5 1 1097.68 1156.44 15.74 o -4 5 1 67.10 83.99 8.78 o -3 5 1 535.99 571.57 14.09 o -2 5 1 3228.19 3360.72 33.93 o -1 5 1 9067.68 10060.91 198.06 o 0 5 1 626.02 544.34 8.49 o 1 5 1 1815.99 1952.77 44.53 o 2 5 1 2100.64 2291.16 45.78 o 3 5 1 468.64 464.09 8.36 o 4 5 1 6170.07 6323.33 52.25 o 5 5 1 633.51 579.86 11.05 o 6 5 1 2046.35 1970.06 40.54 o 7 5 1 550.08 537.67 12.59 o 8 5 1 249.05 246.42 9.93 o 9 5 1 2.87 2.63 9.01 o 10 5 1 143.01 155.10 11.84 o 11 5 1 828.36 797.99 13.02 o 12 5 1 763.54 830.86 15.41 o 13 5 1 111.08 111.65 11.06 o 14 5 1 572.02 665.43 16.45 o -14 6 1 0.91 23.98 14.01 o -13 6 1 707.26 743.57 187.79 o -12 6 1 3553.48 3590.53 63.01 o -11 6 1 5517.11 5398.63 22.16 o -10 6 1 4652.72 4517.73 75.98 o -9 6 1 4173.15 4187.67 57.63 o -8 6 1 19.73 20.24 9.90 o -7 6 1 1156.59 1200.23 39.94 o -6 6 1 4010.96 3975.03 112.16 o -5 6 1 9496.55 9655.52 30.64 o -4 6 1 10299.04 10532.05 92.54 o -3 6 1 6241.15 6672.43 155.54 o -2 6 1 805.31 851.06 11.64 o -1 6 1 211.43 241.69 8.11 o 0 6 1 5246.50 5622.44 99.95 o 1 6 1 15752.11 16885.06 172.42 o 2 6 1 29705.40 33228.31 1144.38 o 3 6 1 17533.91 19188.04 1091.95 o 4 6 1 4751.92 4562.41 105.30 o 5 6 1 1954.41 1921.17 55.09 o 6 6 1 109.94 97.99 14.02 o 7 6 1 2203.68 2096.22 69.55 o 8 6 1 4983.18 4730.31 181.61 o 9 6 1 8381.73 7655.58 241.36 o 10 6 1 5334.00 5313.69 33.47 o 11 6 1 2651.43 2554.86 19.62 o 12 6 1 315.19 328.44 11.07 o 13 6 1 72.38 99.43 12.05 o 14 6 1 1524.60 1688.69 26.93 o -14 7 1 3067.96 3299.20 19.40 o -13 7 1 2274.35 2505.75 18.37 o -12 7 1 855.93 873.81 28.93 o -11 7 1 12.52 7.76 12.59 o -10 7 1 943.18 965.71 11.50 o -9 7 1 9919.87 9894.26 42.06 o -8 7 1 7541.17 7407.95 92.77 o -7 7 1 9186.09 8969.09 269.02 o -6 7 1 11311.13 11234.23 338.88 o -5 7 1 2976.85 3019.95 18.50 o -4 7 1 3375.77 3584.86 54.93 o -3 7 1 8238.35 8277.63 97.76 o -2 7 1 13608.18 14068.13 211.27 o -1 7 1 26692.16 29039.84 409.27 o 0 7 1 6649.67 6642.16 51.12 o 1 7 1 8306.72 9163.54 118.36 o 2 7 1 1097.15 1158.07 14.71 o 3 7 1 912.89 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