#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/76/2217664.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_2217664_Fobs loop_ _publ_author_name 'Aghabozorg, Hossein' 'Nemati, Andya' 'Derikvand, Zohreh' 'Ghadermazi, Mohammad' 'Daneshvar, Shirin' _publ_section_title ; Poly[triaqua-\m~4~-pyridine-3,5-dicarboxylato-barium(II)] ; _journal_coeditor_code SU2029 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m375 _journal_volume 64 _journal_year 2008 _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 90.499 _cell_angle_gamma 90.000 _cell_length_a 7.5922 _cell_length_b 18.5576 _cell_length_c 7.1832 _exptl_crystal_F_000 680.00 _reflns_d_resolution_high 0.7332 _[local]_cod_data_source_file su2029Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' b in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 268.70 _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 1 0 0 820.33 1139.28 31.91 o 3 0 0 46.48 94.87 12.60 o 4 0 0 19790.11 18650.29 849.06 o 5 0 0 28.87 64.14 9.65 o 6 0 0 29152.96 28995.99 705.54 o 7 0 0 705.24 762.02 52.55 o 8 0 0 9287.24 9829.09 441.67 o 9 0 0 403.84 406.68 37.98 o 10 0 0 5471.90 5307.38 255.61 o 1 1 0 966.97 1085.21 22.93 o 2 1 0 144.68 204.07 7.19 o 3 1 0 8605.63 8837.72 169.36 o 4 1 0 66.84 79.10 6.93 o 5 1 0 3237.65 3366.37 63.95 o 6 1 0 765.48 797.73 22.44 o 7 1 0 100.51 135.39 11.04 o 8 1 0 951.57 982.03 54.11 o 9 1 0 525.23 554.11 32.54 o 10 1 0 29.79 43.33 12.15 o 1 2 0 330.67 322.54 6.88 o 2 2 0 10249.90 9948.35 192.76 o 3 2 0 627.13 579.33 15.51 o 4 2 0 15080.21 14439.63 314.68 o 5 2 0 20.50 33.07 7.32 o 6 2 0 8187.42 8370.01 168.92 o 7 2 0 644.23 681.73 23.45 o 8 2 0 4246.77 4236.10 148.17 o 9 2 0 27.59 34.75 13.76 o 10 2 0 3117.62 2941.91 109.58 o 1 3 0 36088.39 37087.97 1373.31 o 2 3 0 151.80 158.37 6.63 o 3 3 0 14481.74 14466.40 308.39 o 4 3 0 1018.82 1184.77 32.60 o 5 3 0 23185.46 22725.36 438.52 o 6 3 0 81.86 108.26 7.56 o 7 3 0 7838.73 7956.49 177.31 o 8 3 0 66.89 75.92 10.11 o 9 3 0 7749.06 7791.16 253.38 o 10 3 0 893.45 927.24 56.83 o 0 4 0 694.46 622.46 18.71 o 1 4 0 156.47 210.87 6.20 o 2 4 0 87.40 106.16 5.19 o 3 4 0 323.49 342.97 10.81 o 4 4 0 946.60 1078.08 26.62 o 5 4 0 223.73 225.02 10.11 o 6 4 0 413.46 461.04 15.65 o 7 4 0 69.93 103.19 9.60 o 8 4 0 19.21 29.05 8.12 o 9 4 0 47.85 42.55 11.71 o 10 4 0 283.32 325.70 25.68 o 1 5 0 18517.24 19069.82 610.40 o 2 5 0 43.01 66.84 3.63 o 3 5 0 36452.43 35767.39 682.86 o 4 5 0 751.47 855.58 24.10 o 5 5 0 20850.81 20299.22 467.75 o 6 5 0 291.56 316.92 13.79 o 7 5 0 7311.01 7481.30 168.31 o 8 5 0 121.18 124.35 12.42 o 9 5 0 8573.20 8433.33 213.15 o 10 5 0 10.73 12.48 8.78 o 1 6 0 279.76 193.07 5.84 o 2 6 0 2581.58 2451.04 49.74 o 3 6 0 523.73 597.26 15.56 o 5 6 0 674.24 695.09 19.94 o 6 6 0 13550.96 13118.95 273.51 o 7 6 0 398.18 410.15 17.85 o 8 6 0 8483.76 8251.37 208.13 o 9 6 0 606.66 640.18 27.83 o 10 6 0 4071.55 4078.77 145.33 o 1 7 0 6292.35 6353.16 170.93 o 2 7 0 143.37 169.55 6.18 o 3 7 0 2045.96 1999.42 42.95 o 4 7 0 41.33 52.47 4.94 o 5 7 0 393.78 399.62 13.72 o 6 7 0 168.50 192.47 10.14 o 7 7 0 181.29 200.51 12.82 o 8 7 0 100.50 116.71 12.39 o 9 7 0 98.42 99.89 12.11 o 0 8 0 72199.16 78230.81 3470.51 o 1 8 0 229.52 182.02 6.92 o 2 8 0 20206.86 20234.32 387.11 o 3 8 0 105.17 110.76 5.83 o 4 8 0 12851.40 12402.33 242.07 o 5 8 0 424.95 431.79 14.61 o 6 8 0 14169.72 13599.65 302.19 o 7 8 0 266.82 297.36 16.91 o 8 8 0 7528.08 7500.20 191.62 o 9 8 0 399.76 357.07 30.14 o 1 9 0 4179.22 3955.53 78.83 o 2 9 0 60.38 84.73 4.58 o 3 9 0 9291.22 9429.12 184.23 o 4 9 0 14.09 22.96 3.76 o 5 9 0 4663.71 4569.67 95.29 o 6 9 0 333.24 349.50 14.05 o 7 9 0 509.52 563.61 22.40 o 8 9 0 535.13 500.84 21.67 o 9 9 0 2079.84 2066.13 64.20 o 0 10 0 764.10 582.27 21.55 o 1 10 0 597.40 591.52 14.93 o 2 10 0 2707.73 2796.00 57.45 o 3 10 0 129.87 134.45 8.32 o 4 10 0 4553.93 4580.48 93.85 o 5 10 0 681.92 698.69 20.64 o 6 10 0 2677.18 2766.54 69.34 o 7 10 0 804.69 748.80 26.84 o 8 10 0 1747.59 1839.64 52.28 o 9 10 0 51.49 52.01 24.68 o 1 11 0 22120.63 22942.57 391.26 o 2 11 0 557.69 553.58 14.99 o 3 11 0 14812.90 15078.44 291.23 o 4 11 0 1259.78 1301.27 31.47 o 5 11 0 17065.08 16608.70 344.70 o 6 11 0 526.81 560.24 21.55 o 7 11 0 7822.58 7706.35 174.54 o 8 11 0 198.64 206.52 14.83 o 9 11 0 7142.66 7277.79 241.87 o 0 12 0 6990.59 7270.89 180.27 o 1 12 0 166.41 203.05 13.90 o 2 12 0 2032.02 1981.85 42.99 o 3 12 0 78.79 89.34 7.49 o 4 12 0 1567.34 1588.45 37.31 o 5 12 0 12.76 21.25 4.60 o 6 12 0 1419.59 1448.63 46.46 o 7 12 0 6.17 5.86 5.06 o 8 12 0 171.89 190.65 17.41 o 9 12 0 18.13 26.90 11.16 o 1 13 0 6911.82 6808.67 120.61 o 2 13 0 183.00 188.28 7.79 o 3 13 0 14072.95 13885.06 270.34 o 4 13 0 400.08 388.28 13.69 o 5 13 0 9053.02 9075.87 181.62 o 6 13 0 387.90 410.51 18.34 o 7 13 0 6025.56 5990.51 139.41 o 8 13 0 161.22 174.96 17.02 o 0 14 0 17558.49 17412.45 458.32 o 1 14 0 0.90 16.84 3.85 o 2 14 0 6130.50 6333.57 138.99 o 3 14 0 83.54 77.59 6.07 o 4 14 0 5109.19 5116.97 105.55 o 5 14 0 192.20 216.12 11.18 o 6 14 0 9894.90 10074.02 222.89 o 7 14 0 16.16 23.18 7.01 o 8 14 0 5853.81 5992.65 282.51 o 1 15 0 161.17 175.27 7.89 o 2 15 0 191.52 213.77 8.10 o 3 15 0 185.50 195.75 9.12 o 4 15 0 46.61 45.20 7.48 o 5 15 0 323.61 369.27 21.54 o 6 15 0 146.75 159.84 12.41 o 7 15 0 69.73 79.46 12.56 o 8 15 0 13.99 21.87 9.06 o 0 16 0 13866.52 13551.32 332.41 o 1 16 0 245.51 245.22 8.54 o 2 16 0 15613.34 15342.35 266.80 o 3 16 0 234.68 222.73 9.98 o 4 16 0 10456.30 10521.22 209.35 o 5 16 0 3.60 10.56 4.61 o 6 16 0 5862.97 6332.76 184.56 o 7 16 0 418.58 432.35 25.15 o 8 16 0 5662.61 5967.34 294.80 o 1 17 0 6678.07 6575.99 118.20 o 2 17 0 22.19 23.96 4.16 o 3 17 0 9651.59 9619.76 191.55 o 4 17 0 245.59 279.18 14.07 o 5 17 0 4478.75 4759.91 112.54 o 6 17 0 6.45 19.02 10.73 o 7 17 0 2380.38 2346.54 136.52 o 0 18 0 1871.72 1840.38 68.02 o 1 18 0 103.60 165.91 19.25 o 2 18 0 2816.26 2724.83 67.17 o 3 18 0 17.57 25.94 5.60 o 4 18 0 2648.75 2617.40 79.46 o 5 18 0 126.59 143.62 14.42 o 6 18 0 1224.97 1266.97 94.17 o 7 18 0 38.01 38.63 22.43 o 1 19 0 10328.37 10683.94 232.31 o 2 19 0 507.03 525.13 20.36 o 3 19 0 11774.71 11573.89 253.14 o 4 19 0 30.84 35.80 8.19 o 6 19 0 468.99 473.31 52.04 o 0 20 0 2434.09 2531.56 91.19 o 1 20 0 56.14 193.66 30.18 o 2 20 0 1730.88 1605.98 45.15 o 3 20 0 79.73 73.28 9.91 o 4 20 0 645.79 680.24 26.06 o 5 20 0 129.46 144.27 32.57 o 6 20 0 1210.02 1300.43 99.26 o 1 21 0 3850.95 3729.56 90.81 o 2 21 0 6.73 21.06 6.67 o 3 21 0 2411.22 2355.50 62.82 o 4 21 0 10.55 25.49 9.87 o 5 21 0 2923.75 3118.31 118.68 o 0 22 0 7723.49 8107.93 258.26 o 1 22 0 25.90 90.27 9.94 o 2 22 0 6256.49 6291.96 145.31 o 3 22 0 51.25 59.77 9.20 o 4 22 0 5480.77 5821.34 137.38 o 5 22 0 224.21 288.26 63.08 o 1 23 0 0.80 2.68 5.44 o 2 23 0 26.45 61.79 12.80 o 3 23 0 247.61 247.52 17.05 o 4 23 0 155.37 187.65 20.56 o 0 24 0 5314.12 5458.64 358.93 o 1 24 0 3.64 3.53 5.69 o 2 24 0 5390.10 5416.76 129.12 o 3 24 0 34.47 27.20 8.04 o 1 25 0 2127.82 2212.60 62.32 o -10 1 1 5635.07 5580.07 190.73 o -9 1 1 0.31 4.94 6.88 o -8 1 1 12854.53 13444.61 421.90 o -7 1 1 61.08 83.62 8.89 o -6 1 1 15572.09 15683.10 455.54 o -5 1 1 365.79 354.29 25.43 o -4 1 1 14484.16 13365.15 383.46 o -3 1 1 2104.66 2117.76 45.58 o -2 1 1 30034.11 29326.04 1664.42 o -1 1 1 442.40 463.81 11.11 o 0 1 1 32729.02 34735.93 2556.03 o 2 1 1 37036.02 38779.09 978.51 o 3 1 1 9.45 17.51 6.57 o 4 1 1 11355.85 11208.93 204.90 o 5 1 1 3384.04 3484.03 65.78 o 6 1 1 13945.32 13741.53 259.25 o 7 1 1 1612.65 1653.02 43.84 o 8 1 1 10796.14 10264.86 254.50 o 9 1 1 1417.45 1383.75 59.61 o 10 1 1 2599.82 2489.85 95.68 o -10 2 1 94.72 100.56 24.30 o -9 2 1 5685.43 5818.64 195.98 o -8 2 1 241.38 269.23 22.29 o -7 2 1 4020.90 4086.47 101.75 o -6 2 1 3.98 4.52 4.00 o -5 2 1 5001.26 5069.72 129.79 o -4 2 1 403.35 421.57 18.00 o -3 2 1 17727.79 16683.54 545.43 o -2 2 1 1489.27 1560.20 35.34 o -1 2 1 4637.87 4679.99 92.81 o 0 2 1 2283.36 2372.03 37.55 o 1 2 1 16816.83 17021.66 547.64 o 2 2 1 14.04 22.01 3.84 o 3 2 1 34497.44 33913.54 714.44 o 4 2 1 1048.19 1066.51 25.94 o 5 2 1 6993.73 7256.32 153.94 o 6 2 1 1251.02 1295.56 32.19 o 7 2 1 5897.87 5684.31 147.09 o 8 2 1 200.81 234.06 16.47 o 9 2 1 2656.66 2633.58 76.91 o 10 2 1 1105.03 1076.54 51.50 o -10 3 1 358.55 357.72 54.24 o -9 3 1 58.75 57.63 13.06 o -8 3 1 1208.58 1258.98 55.98 o -7 3 1 53.93 69.61 8.45 o -6 3 1 5492.66 5519.70 125.43 o -5 3 1 32.54 45.09 8.24 o -4 3 1 3312.07 3309.47 79.40 o -3 3 1 277.29 321.52 12.55 o -1 3 1 25.49 32.02 2.21 o 0 3 1 4439.81 4737.56 96.97 o 1 3 1 1042.43 1176.51 25.16 o 2 3 1 335.06 394.62 8.54 o 3 3 1 502.44 479.26 13.18 o 4 3 1 29.66 71.62 11.47 o 5 3 1 245.56 250.21 10.82 o 6 3 1 100.87 107.15 13.86 o 7 3 1 38.44 54.82 10.39 o 8 3 1 523.85 490.25 23.22 o 9 3 1 368.20 386.95 20.85 o 10 3 1 740.24 715.84 39.37 o -10 4 1 18.04 46.19 12.12 o -9 4 1 7533.97 7926.27 271.03 o -8 4 1 94.45 120.23 13.33 o -7 4 1 11637.94 11864.47 235.12 o -6 4 1 0.58 38.75 7.72 o -5 4 1 21627.26 21340.38 582.93 o -4 4 1 775.61 818.72 22.17 o -2 4 1 157.53 188.22 9.88 o -1 4 1 31547.24 32776.61 1235.98 o 0 4 1 2783.53 2723.70 61.70 o 1 4 1 7882.97 8039.85 255.74 o 2 4 1 232.45 254.27 7.76 o 3 4 1 29157.48 29445.02 565.02 o 4 4 1 2843.61 2757.30 71.50 o 5 4 1 10820.43 11020.75 273.46 o 6 4 1 1985.30 2014.38 52.37 o 7 4 1 6716.06 6723.53 171.66 o 8 4 1 1610.09 1567.71 50.80 o 9 4 1 8279.48 7942.67 202.48 o 10 4 1 1247.91 1195.62 43.17 o -10 5 1 570.61 545.96 35.04 o -9 5 1 5.32 20.14 9.53 o -8 5 1 2794.97 2931.91 90.23 o -7 5 1 72.64 87.96 7.88 o -6 5 1 5333.39 5408.37 153.02 o -5 5 1 1276.53 1285.27 32.11 o -4 5 1 4793.41 4979.92 101.41 o -3 5 1 7.75 24.00 3.11 o -2 5 1 12174.27 11638.77 253.06 o -1 5 1 1571.74 1380.43 44.81 o 0 5 1 17617.44 18250.28 390.04 o 1 5 1 2766.04 2985.65 65.61 o 2 5 1 9788.44 9680.79 187.82 o 3 5 1 119.33 130.48 5.65 o 4 5 1 798.64 689.97 22.48 o 5 5 1 1015.64 934.24 27.71 o 6 5 1 4378.42 4296.91 111.85 o 7 5 1 157.63 161.12 13.87 o 8 5 1 3763.17 3640.39 100.66 o 9 5 1 174.59 176.62 15.43 o 10 5 1 1126.13 1030.89 39.11 o -10 6 1 14.80 27.18 11.24 o -9 6 1 3072.85 3217.56 123.28 o -8 6 1 87.75 100.71 10.61 o -7 6 1 4903.75 5056.75 121.68 o -6 6 1 0.18 14.15 5.03 o -5 6 1 5093.82 5259.40 108.20 o -4 6 1 21.10 29.40 4.28 o -3 6 1 5194.74 5135.91 103.31 o -2 6 1 111.68 146.50 5.85 o -1 6 1 12168.64 12557.12 295.28 o 0 6 1 559.38 610.22 24.52 o 1 6 1 6797.05 7155.87 152.70 o 2 6 1 569.36 606.04 14.91 o 3 6 1 14008.90 13854.84 267.17 o 4 6 1 1773.27 1791.49 56.52 o 5 6 1 6481.76 6374.73 160.02 o 6 6 1 172.39 188.43 15.89 o 7 6 1 2987.57 2985.94 74.80 o 8 6 1 514.26 501.65 33.60 o 9 6 1 2676.78 2660.13 78.41 o -9 7 1 16.09 23.57 9.73 o -8 7 1 9735.99 9596.77 213.66 o -7 7 1 36.29 57.21 7.82 o -6 7 1 16240.91 16163.16 416.41 o -5 7 1 424.80 411.73 14.42 o -4 7 1 11356.46 11567.67 254.75 o -3 7 1 194.33 265.62 9.54 o -2 7 1 28244.43 28167.43 868.26 o -1 7 1 7046.40 7065.73 176.36 o 0 7 1 46281.83 47683.76 1874.12 o 2 7 1 31744.66 32689.63 624.05 o 3 7 1 634.39 678.33 17.36 o 4 7 1 17327.54 17184.12 365.91 o 5 7 1 1287.01 1242.57 30.35 o 6 7 1 16160.04 15617.24 337.62 o 7 7 1 441.11 485.05 27.43 o 8 7 1 11255.34 11097.80 276.68 o 9 7 1 652.95 668.58 29.66 o -9 8 1 160.70 168.33 25.75 o -8 8 1 148.25 138.87 13.01 o -7 8 1 14.33 30.34 7.96 o -6 8 1 227.85 224.67 11.16 o -5 8 1 168.33 205.87 17.63 o -4 8 1 175.95 184.44 8.62 o -3 8 1 2011.42 1993.57 52.79 o -2 8 1 183.83 181.93 7.28 o -1 8 1 6.00 34.25 5.08 o 0 8 1 364.91 415.04 9.54 o 1 8 1 65.29 77.03 4.98 o 2 8 1 386.78 431.61 12.68 o 3 8 1 924.62 915.72 22.36 o 4 8 1 136.56 132.35 6.98 o 5 8 1 128.72 149.63 11.59 o 6 8 1 15.81 30.90 7.34 o 7 8 1 1.99 16.25 7.31 o 8 8 1 8.92 11.73 9.88 o 9 8 1 109.04 153.77 25.85 o -9 9 1 4.55 15.39 9.68 o -8 9 1 4581.99 4577.71 221.37 o -7 9 1 11.04 1.94 4.64 o -6 9 1 5621.84 5967.45 177.87 o -5 9 1 208.60 225.92 10.33 o -4 9 1 5143.07 5150.19 144.56 o -3 9 1 11.09 31.30 5.89 o -2 9 1 11770.70 11862.17 229.95 o -1 9 1 1300.96 1316.29 28.64 o 0 9 1 13172.05 13281.29 232.75 o 1 9 1 675.66 726.00 17.51 o 2 9 1 18450.23 18626.53 357.88 o 3 9 1 622.93 636.22 16.89 o 4 9 1 14575.59 14399.36 307.03 o 5 9 1 1655.55 1615.94 38.11 o 6 9 1 8422.82 8351.90 186.06 o 7 9 1 1105.52 1118.63 35.34 o 8 9 1 5797.38 5615.29 149.05 o 9 9 1 1052.04 1090.13 41.33 o -9 10 1 5718.39 5875.18 281.01 o -8 10 1 16.59 22.39 8.42 o -7 10 1 5269.43 5268.24 123.40 o -6 10 1 116.97 141.10 9.47 o -5 10 1 7033.32 7222.45 145.80 o -4 10 1 411.35 453.42 14.65 o -3 10 1 14189.04 14417.99 279.56 o -2 10 1 15.54 20.99 3.13 o -1 10 1 10202.21 10174.39 176.56 o 0 10 1 1179.34 1235.13 24.48 o 1 10 1 19489.15 20611.46 394.72 o 2 10 1 351.11 364.77 11.42 o 3 10 1 26562.66 26401.86 503.78 o 4 10 1 1427.97 1365.94 36.61 o 5 10 1 10455.44 10316.93 204.51 o 6 10 1 890.36 873.75 28.56 o 7 10 1 7620.97 7573.05 172.67 o 8 10 1 214.85 239.33 18.33 o 9 10 1 4215.96 4247.49 118.17 o -9 11 1 115.53 117.83 17.51 o -8 11 1 1.47 39.66 10.03 o -7 11 1 204.40 212.88 17.52 o -6 11 1 734.16 767.89 28.82 o -5 11 1 4.61 20.41 4.42 o -4 11 1 195.69 239.85 10.07 o -3 11 1 34.68 49.10 4.82 o -2 11 1 586.48 639.92 17.23 o -1 11 1 419.54 412.63 10.76 o 0 11 1 947.14 1094.80 22.53 o 1 11 1 86.73 100.33 11.56 o 2 11 1 1.54 11.95 2.85 o 3 11 1 462.25 485.22 14.33 o 4 11 1 15.30 31.28 4.29 o 5 11 1 124.65 136.91 9.95 o 6 11 1 1.28 8.39 5.86 o 7 11 1 46.97 53.95 8.98 o 8 11 1 228.44 264.73 19.24 o 9 11 1 15.03 20.59 8.60 o -9 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