#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2216218.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_2216218_Fobs loop_ _publ_author_name 'Lin, Hong' 'He, Yin-Hua' _publ_section_title ; catena-Poly[pentaaqua(\m~3~-5-carboxylato-2-oxidopyridinium-1-acetato)barium(II)] ; _journal_coeditor_code AT2479 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3204 _journal_page_last m3205 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 112.880 _cell_angle_beta 95.630 _cell_angle_gamma 100.180 _cell_length_a 7.0051 _cell_length_b 9.7371 _cell_length_c 11.2010 _exptl_crystal_F_000 412.00 _reflns_d_resolution_high 0.7707 _[local]_cod_data_source_file at2479Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' h in P1 P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 129.77 _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' 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 3132.12 3368.06 117.18 o 2 0 0 690.76 678.70 11.98 o 3 0 0 16.56 20.76 1.70 o 4 0 0 3368.13 3215.00 35.36 o 5 0 0 2449.72 2437.47 35.15 o 6 0 0 1010.26 993.82 16.89 o 7 0 0 89.69 86.79 5.71 o 8 0 0 71.15 71.90 6.43 o -8 1 0 750.86 732.00 20.55 o -7 1 0 1782.51 1632.83 33.57 o -6 1 0 146.70 140.49 5.97 o -5 1 0 25.53 25.38 2.52 o -4 1 0 17.38 16.37 1.88 o -3 1 0 5954.15 5857.39 66.25 o -2 1 0 162.86 188.36 4.63 o -1 1 0 5408.19 5562.44 190.76 o 0 1 0 40.18 36.05 1.48 o 1 1 0 3361.69 3670.46 73.08 o 2 1 0 7518.21 7555.41 108.90 o 3 1 0 8938.20 9066.44 90.35 o 4 1 0 2404.66 2468.61 28.42 o 5 1 0 77.48 74.70 3.89 o 6 1 0 764.20 767.19 14.43 o 7 1 0 1143.50 1149.96 24.56 o 8 1 0 754.27 739.35 20.01 o -9 2 0 205.01 196.94 14.91 o -8 2 0 75.01 70.26 15.34 o -7 2 0 165.47 157.82 7.78 o -6 2 0 2135.59 2071.93 32.27 o -5 2 0 2062.69 2141.06 29.30 o -4 2 0 4843.58 4727.25 55.72 o -3 2 0 136.11 135.94 4.30 o -2 2 0 14992.09 14927.17 206.82 o -1 2 0 4169.16 4197.42 65.49 o 0 2 0 3898.12 4077.19 54.18 o 1 2 0 2597.49 2657.80 61.52 o 2 2 0 128.66 153.51 3.30 o 3 2 0 5.52 12.17 2.21 o 4 2 0 3155.09 3205.77 35.75 o 5 2 0 3520.48 3472.65 42.47 o 6 2 0 690.49 668.78 13.45 o 7 2 0 66.21 66.76 7.60 o 8 2 0 29.55 30.63 4.87 o -9 3 0 332.69 344.98 17.99 o -8 3 0 779.86 734.86 39.05 o -7 3 0 1300.19 1295.76 33.55 o -6 3 0 619.99 619.39 14.15 o -5 3 0 4.33 3.30 1.77 o -4 3 0 7.27 12.73 1.92 o -3 3 0 13330.74 13436.52 133.20 o -2 3 0 5495.01 5254.84 54.46 o -1 3 0 5.63 8.30 1.03 o 0 3 0 653.62 686.87 9.15 o 1 3 0 5950.82 6023.09 56.67 o 2 3 0 8076.55 7912.18 88.34 o 3 3 0 695.86 657.43 9.13 o 4 3 0 557.07 520.35 10.31 o 5 3 0 44.11 44.51 3.44 o 6 3 0 606.06 617.84 13.13 o 7 3 0 965.20 957.53 27.92 o -8 4 0 3.78 10.04 4.90 o -7 4 0 76.88 85.48 7.62 o -6 4 0 3518.69 3535.40 58.98 o -5 4 0 2698.64 2737.35 41.94 o -4 4 0 253.28 243.99 7.28 o -3 4 0 364.55 359.19 5.98 o -2 4 0 770.66 751.13 8.83 o -1 4 0 5630.05 5747.18 51.39 o 0 4 0 9286.67 9360.59 88.47 o 1 4 0 8087.62 8602.35 74.41 o 2 4 0 29.71 48.01 2.71 o 3 4 0 641.44 635.15 10.12 o 4 4 0 3370.11 3325.66 37.90 o 5 4 0 1212.81 1214.45 18.20 o 6 4 0 1080.89 1075.28 23.49 o 7 4 0 4.87 1.79 3.54 o -8 5 0 587.45 659.85 32.81 o -7 5 0 1081.87 1092.94 26.06 o -6 5 0 940.39 976.34 23.15 o -5 5 0 429.95 432.14 17.87 o -4 5 0 1427.98 1478.16 21.70 o -3 5 0 1899.43 1880.34 23.59 o -2 5 0 3428.86 3403.55 33.69 o -1 5 0 73.39 60.78 2.15 o 0 5 0 19.24 13.46 1.19 o 1 5 0 2937.82 2982.89 28.14 o 2 5 0 3136.55 3043.25 33.71 o 3 5 0 2896.85 2907.73 37.17 o 4 5 0 105.50 120.28 7.24 o 5 5 0 0.47 1.15 2.23 o 6 5 0 413.81 419.52 12.93 o 7 5 0 686.34 719.91 22.58 o -8 6 0 26.62 23.75 6.67 o -7 6 0 291.56 319.80 17.84 o -6 6 0 1174.04 1223.11 27.35 o -5 6 0 2203.57 2271.20 31.87 o -4 6 0 510.88 517.55 9.74 o -3 6 0 588.92 585.39 9.97 o -2 6 0 1303.07 1376.99 16.01 o -1 6 0 6596.44 6553.36 82.93 o 0 6 0 1371.11 1348.57 19.60 o 1 6 0 438.16 412.35 9.99 o 2 6 0 32.43 27.51 3.40 o 3 6 0 839.87 859.26 16.97 o 4 6 0 2751.50 2681.07 46.83 o 5 6 0 1081.13 1074.21 30.76 o 6 6 0 342.45 352.57 19.93 o -8 7 0 1233.06 1297.98 38.03 o -7 7 0 183.05 182.49 9.18 o -6 7 0 287.54 283.15 10.17 o -5 7 0 78.59 78.01 4.95 o -4 7 0 1625.87 1600.74 25.58 o -3 7 0 2071.07 2112.19 39.61 o -2 7 0 2529.28 2411.07 35.74 o -1 7 0 147.92 164.50 5.76 o 0 7 0 6.20 3.79 1.74 o 1 7 0 2144.31 2148.73 29.60 o 2 7 0 631.82 680.96 13.53 o 3 7 0 1121.50 1141.96 25.10 o 4 7 0 207.20 215.31 10.27 o 5 7 0 96.14 97.51 7.35 o -7 8 0 257.61 256.31 12.65 o -6 8 0 1172.10 1220.81 51.98 o -5 8 0 2204.80 2206.30 59.98 o -4 8 0 567.15 548.65 22.50 o -3 8 0 12.03 9.95 3.09 o -2 8 0 1375.75 1322.05 23.57 o -1 8 0 1434.08 1435.15 24.84 o 0 8 0 3542.15 3289.04 42.66 o 1 8 0 325.42 328.23 12.70 o 2 8 0 52.13 44.54 4.09 o 3 8 0 708.61 702.76 19.73 o 4 8 0 1087.11 1167.73 31.03 o -7 9 0 242.26 255.31 17.71 o -6 9 0 69.47 64.31 7.59 o -5 9 0 134.30 131.93 7.99 o -4 9 0 1367.43 1389.60 29.36 o -3 9 0 1644.69 1649.77 29.20 o -2 9 0 726.88 747.97 17.57 o -1 9 0 594.60 575.99 13.14 o 0 9 0 42.34 43.62 4.20 o 1 9 0 1223.65 1204.49 21.20 o 2 9 0 1524.90 1502.05 29.25 o 3 9 0 551.00 570.68 15.92 o -6 10 0 583.66 600.43 35.16 o -5 10 0 316.80 326.77 14.41 o -4 10 0 157.02 164.12 10.02 o -3 10 0 42.54 37.44 4.90 o -2 10 0 1000.12 958.43 21.01 o -1 10 0 1080.88 1077.34 20.42 o 0 10 0 439.59 461.82 12.35 o 1 10 0 343.80 325.22 10.57 o 2 10 0 45.59 50.00 5.12 o -4 11 0 623.30 618.87 25.54 o -3 11 0 998.10 1001.94 28.14 o -2 11 0 879.31 859.54 20.64 o -1 11 0 1.45 1.46 2.76 o 0 11 0 248.54 242.53 13.60 o -1 -11 1 179.95 193.01 9.04 o 0 -11 1 62.18 59.26 6.40 o 1 -11 1 712.97 712.32 19.26 o 2 -11 1 922.34 937.24 26.46 o 3 -11 1 1208.75 1132.69 29.98 o 4 -11 1 77.35 68.47 9.96 o 5 -11 1 0.56 1.33 4.11 o -3 -10 1 39.07 39.35 5.44 o -2 -10 1 159.49 159.81 8.02 o -1 -10 1 666.18 683.56 19.43 o 0 -10 1 1031.63 1000.51 19.13 o 1 -10 1 495.98 514.64 12.85 o 2 -10 1 177.11 183.94 11.14 o 3 -10 1 383.67 365.26 14.92 o 4 -10 1 1086.44 1040.55 32.65 o 5 -10 1 854.74 839.20 47.74 o 6 -10 1 530.49 526.87 24.19 o -4 -9 1 658.13 672.29 15.87 o -3 -9 1 1528.29 1581.40 41.78 o -2 -9 1 435.62 471.39 12.59 o -1 -9 1 175.79 192.94 7.72 o 0 -9 1 15.93 15.70 2.90 o 1 -9 1 1222.98 1200.78 20.45 o 2 -9 1 1211.11 1229.89 23.17 o 3 -9 1 730.91 732.14 17.16 o 4 -9 1 3.93 7.90 4.43 o 5 -9 1 53.09 52.41 8.69 o 6 -9 1 565.05 541.29 29.40 o 7 -9 1 667.48 671.99 36.94 o -5 -8 1 724.62 752.96 21.51 o -4 -8 1 622.48 617.26 15.87 o -3 -8 1 24.05 12.45 3.26 o -2 -8 1 732.83 723.27 14.48 o -1 -8 1 2463.44 2449.14 33.39 o 0 -8 1 4385.31 4411.18 54.01 o 1 -8 1 1128.94 1140.55 19.71 o 2 -8 1 86.65 86.03 7.49 o 3 -8 1 708.63 712.02 26.77 o 4 -8 1 2008.81 1935.56 30.03 o 5 -8 1 968.23 970.98 17.44 o 6 -8 1 335.08 363.92 15.43 o 7 -8 1 35.69 41.26 6.15 o -6 -7 1 27.05 26.13 5.55 o -5 -7 1 177.96 167.17 8.75 o -4 -7 1 417.14 454.73 14.15 o -3 -7 1 1395.42 1386.74 28.09 o -2 -7 1 1178.43 1137.22 18.51 o -1 -7 1 472.69 467.57 10.15 o 0 -7 1 474.76 473.10 10.05 o 1 -7 1 2981.58 3034.69 50.51 o 2 -7 1 1580.17 1483.14 20.87 o 3 -7 1 2211.59 2148.30 31.11 o 4 -7 1 385.79 394.65 8.52 o 5 -7 1 407.49 410.02 9.31 o 6 -7 1 1085.09 1111.68 22.01 o 7 -7 1 1452.19 1467.51 48.44 o 8 -7 1 270.89 283.36 13.66 o -6 -6 1 1299.43 1340.20 30.17 o -5 -6 1 700.57 699.52 17.68 o -4 -6 1 648.15 661.93 14.87 o -3 -6 1 0.05 3.08 1.96 o -2 -6 1 2188.18 2224.27 28.35 o -1 -6 1 3813.42 3939.40 48.29 o 0 -6 1 2856.52 3014.77 31.04 o 1 -6 1 1178.73 1134.09 14.79 o 2 -6 1 9.80 22.34 6.60 o 3 -6 1 1047.53 1041.88 15.77 o 4 -6 1 2490.88 2434.02 37.84 o 5 -6 1 1814.22 1890.25 37.12 o 6 -6 1 613.68 649.47 22.09 o 7 -6 1 0.24 8.63 3.73 o 8 -6 1 452.48 453.41 16.67 o -7 -5 1 363.47 351.27 14.45 o -6 -5 1 106.74 128.05 8.87 o -5 -5 1 66.59 66.29 6.11 o -4 -5 1 2434.23 2447.33 27.39 o -3 -5 1 2454.67 2415.64 25.94 o -2 -5 1 1797.61 1753.62 20.39 o -1 -5 1 45.72 45.63 2.10 o 0 -5 1 2.76 7.19 2.00 o 1 -5 1 4170.90 4192.55 46.54 o 2 -5 1 2959.04 3092.44 35.09 o 3 -5 1 830.86 809.81 12.87 o 4 -5 1 160.22 159.81 5.62 o 5 -5 1 1468.04 1489.11 26.39 o 6 -5 1 857.00 886.66 21.91 o 7 -5 1 1013.33 994.16 24.66 o 8 -5 1 384.34 379.20 14.94 o -7 -4 1 528.06 558.14 15.29 o -6 -4 1 849.39 850.40 18.09 o -5 -4 1 2627.16 2671.18 33.70 o -4 -4 1 241.47 238.62 5.72 o -3 -4 1 114.26 124.64 3.38 o -2 -4 1 8240.23 8438.14 81.83 o -1 -4 1 4304.18 4372.36 45.00 o 0 -4 1 11371.72 11014.44 114.39 o 1 -4 1 7846.64 7899.50 80.18 o 2 -4 1 147.50 153.95 3.80 o 3 -4 1 812.73 734.33 10.65 o 4 -4 1 5058.99 5208.82 55.38 o 5 -4 1 994.74 972.13 19.22 o 6 -4 1 403.67 417.41 13.73 o 7 -4 1 69.68 80.71 7.52 o 8 -4 1 422.60 431.96 18.01 o -8 -3 1 644.34 686.08 17.98 o -7 -3 1 435.22 441.72 22.62 o -6 -3 1 221.57 216.17 8.31 o -5 -3 1 989.63 968.99 15.07 o -4 -3 1 1033.34 996.20 14.36 o -3 -3 1 2382.66 2464.16 26.27 o -2 -3 1 3926.32 4254.82 42.51 o -1 -3 1 42.46 46.09 3.06 o 0 -3 1 6003.37 6012.02 109.40 o 1 -3 1 14161.42 14233.14 264.14 o 2 -3 1 3419.48 3305.26 38.82 o 3 -3 1 5423.56 5306.67 65.30 o 4 -3 1 114.96 131.04 4.08 o 5 -3 1 519.12 512.78 10.83 o 6 -3 1 1250.90 1232.00 22.25 o 7 -3 1 1350.52 1370.66 29.84 o 8 -3 1 405.09 390.38 14.78 o -8 -2 1 25.43 26.24 4.55 o -7 -2 1 1010.03 1056.58 24.88 o -6 -2 1 1622.28 1602.97 24.00 o -5 -2 1 821.57 798.18 16.70 o -4 -2 1 123.42 122.36 4.07 o -3 -2 1 60.59 69.06 2.63 o -2 -2 1 7268.83 7339.93 77.97 o -1 -2 1 6513.07 6907.56 112.98 o 0 -2 1 12017.98 12598.67 309.10 o 1 -2 1 3381.61 3371.60 44.07 o 2 -2 1 2445.06 2521.31 31.15 o 3 -2 1 4524.90 4551.20 47.68 o 4 -2 1 3903.18 3761.22 40.52 o 5 -2 1 3131.59 3165.99 40.19 o 6 -2 1 805.39 792.53 16.77 o 7 -2 1 105.98 114.88 7.30 o 8 -2 1 626.09 615.66 18.96 o -8 -1 1 1035.71 1012.59 22.16 o -7 -1 1 506.81 484.92 13.26 o -6 -1 1 77.35 74.46 4.69 o -5 -1 1 1260.15 1280.67 17.80 o -4 -1 1 2207.46 2191.58 30.33 o -3 -1 1 4832.05 4976.85 51.39 o -2 -1 1 185.99 167.60 4.37 o -1 -1 1 1404.29 1450.15 23.80 o 0 -1 1 1413.77 1504.33 30.50 o 1 -1 1 2891.44 2790.28 79.28 o 2 -1 1 5480.66 5469.18 62.37 o 3 -1 1 1635.27 1679.82 21.65 o 4 -1 1 132.24 149.16 4.33 o 5 -1 1 1377.63 1388.70 18.81 o 6 -1 1 1599.78 1523.60 22.78 o 7 -1 1 594.07 598.47 14.92 o 8 -1 1 433.09 408.91 18.79 o -8 0 1 226.01 228.25 11.76 o -7 0 1 485.33 493.13 13.22 o -6 0 1 1820.30 1756.96 25.29 o -5 0 1 4650.83 4499.75 78.66 o -4 0 1 2063.87 2075.15 29.20 o -3 0 1 2034.32 2231.11 36.27 o -2 0 1 12439.95 12400.06 146.73 o -1 0 1 15004.08 14921.15 411.17 o 0 0 1 3154.65 3348.58 66.12 o 1 0 1 2491.45 2724.17 55.13 o 2 0 1 5571.10 5641.48 72.93 o 3 0 1 2401.03 2527.43 30.50 o 4 0 1 5277.67 5207.03 54.57 o 5 0 1 2946.02 2884.30 33.61 o 6 0 1 3.41 3.57 1.92 o 7 0 1 49.80 48.21 4.45 o 8 0 1 543.05 559.24 15.47 o -9 1 1 470.56 418.84 16.20 o -8 1 1 532.60 534.31 17.22 o -7 1 1 305.70 282.94 11.28 o -6 1 1 6.18 9.06 2.67 o -5 1 1 1482.78 1458.02 21.52 o -4 1 1 1230.87 1147.34 21.95 o -3 1 1 2331.86 2147.46 26.84 o -2 1 1 14925.55 14890.04 184.50 o -1 1 1 121.44 109.19 4.36 o 1 1 1 9709.68 9614.50 230.50 o 2 1 1 11816.93 11721.69 187.26 o 3 1 1 2075.33 1996.30 25.09 o 4 1 1 10.71 16.99 3.55 o 5 1 1 1285.18 1256.55 17.80 o 6 1 1 982.72 1021.16 18.65 o 7 1 1 1148.57 1179.34 20.60 o 8 1 1 221.57 206.78 10.05 o -9 2 1 61.20 56.37 8.74 o -8 2 1 239.00 223.88 11.54 o -7 2 1 1350.68 1264.50 31.83 o -6 2 1 3366.41 3237.46 42.46 o -5 2 1 1166.98 1177.33 23.09 o -4 2 1 448.17 493.37 9.72 o -3 2 1 1930.20 1922.10 22.10 o -2 2 1 1037.63 991.16 10.98 o -1 2 1 6682.27 6496.06 70.95 o 0 2 1 1681.05 1764.74 24.05 o 1 2 1 1177.95 1251.20 16.43 o 2 2 1 3650.70 3715.55 42.48 o 3 2 1 5094.20 5298.25 60.40 o 4 2 1 2882.84 2795.05 35.22 o 5 2 1 2334.46 2291.66 28.40 o 6 2 1 243.55 238.92 7.74 o 7 2 1 106.77 108.60 6.41 o 8 2 1 498.85 483.15 15.23 o -9 3 1 377.44 393.91 26.64 o -8 3 1 879.55 856.26 27.83 o -7 3 1 566.93 581.50 17.87 o -6 3 1 20.63 24.39 4.06 o -5 3 1 594.55 576.80 13.63 o -4 3 1 7719.85 7786.56 82.75 o -3 3 1 2745.78 2872.42 31.62 o -2 3 1 4689.88 4677.65 49.93 o -1 3 1 3841.92 4112.87 40.42 o 0 3 1 1941.53 1865.35 26.19 o 1 3 1 2399.09 2288.80 25.67 o 2 3 1 3341.20 3362.73 35.77 o 3 3 1 37.51 35.86 2.70 o 4 3 1 71.98 80.69 5.80 o 5 3 1 786.74 758.99 13.08 o 6 3 1 1219.13 1182.23 23.82 o 7 3 1 647.92 652.64 23.01 o -8 4 1 441.39 415.18 18.84 o -7 4 1 1251.18 1316.59 35.24 o -6 4 1 347.92 382.09 11.49 o -5 4 1 3733.90 3929.69 73.99 o -4 4 1 141.94 151.82 4.62 o -3 4 1 226.90 218.93 5.55 o -2 4 1 3829.68 3819.05 35.02 o -1 4 1 9759.57 9947.25 81.20 o 0 4 1 2860.60 2810.60 31.19 o 1 4 1 233.77 270.09 5.15 o 2 4 1 1399.62 1440.86 16.17 o 3 4 1 2516.52 2545.42 32.36 o 4 4 1 3629.50 3564.98 50.98 o 5 4 1 1130.82 1114.01 21.29 o 6 4 1 14.81 13.53 3.47 o 7 4 1 256.25 272.41 25.03 o -8 5 1 898.26 875.58 34.24 o -7 5 1 12.63 19.10 4.64 o -6 5 1 335.31 341.49 12.45 o -5 5 1 1465.25 1440.56 25.51 o -4 5 1 3899.68 3917.07 39.77 o -3 5 1 2764.17 2757.48 41.75 o -2 5 1 1568.95 1595.78 17.65 o -1 5 1 57.58 75.04 2.40 o 0 5 1 1098.70 1048.48 15.82 o 1 5 1 2032.28 2002.44 29.21 o 2 5 1 2555.63 2510.63 35.82 o 3 5 1 555.63 585.58 15.14 o 4 5 1 155.50 153.86 8.30 o 5 5 1 707.69 719.61 16.70 o 6 5 1 871.30 851.03 19.73 o -8 6 1 13.96 22.65 6.55 o -7 6 1 915.44 967.00 46.32 o -6 6 1 1606.71 1609.22 28.06 o -5 6 1 706.47 731.35 15.80 o -4 6 1 206.35 185.75 6.58 o -3 6 1 2480.18 2529.34 36.95 o -2 6 1 3225.19 3288.48 36.76 o -1 6 1 2919.53 2792.07 39.54 o 0 6 1 1837.78 1815.00 27.76 o 1 6 1 13.66 20.11 2.52 o 2 6 1 691.02 667.64 14.26 o 3 6 1 2672.63 2612.25 45.28 o 4 6 1 1201.07 1254.01 27.36 o 5 6 1 331.37 348.26 11.72 o 6 6 1 4.69 3.65 3.52 o -8 7 1 351.92 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