#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/23/2222369.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_2222369_Fobs loop_ _publ_author_name 'Zhang, Chao-Yan' 'Gao, Qian' 'Cui, Yue' 'Xie, Ya-Bo' _publ_section_title ; Tetraaquabis(3-carboxylatopyridine N-oxide-\kO^3^)cadmium(II) ; _journal_coeditor_code IM2121 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m785 _journal_volume 65 _journal_year 2009 _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 106.952 _cell_angle_gamma 90.000 _cell_length_a 8.8957 _cell_length_b 13.2841 _cell_length_c 6.9023 _exptl_crystal_F_000 460.00 _reflns_d_resolution_high 0.8411 _[local]_cod_data_source_file im2121Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 187.51 _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 6663.14 6603.83 76.71 o 2 0 0 6654.06 6593.87 53.19 o 3 0 0 2204.23 2248.58 21.29 o 4 0 0 1529.77 1610.19 26.43 o 5 0 0 2216.77 2168.73 35.68 o 6 0 0 3241.82 3313.93 33.92 o 7 0 0 1756.76 1838.99 23.30 o 8 0 0 751.44 771.63 23.33 o 9 0 0 693.23 706.26 23.98 o 10 0 0 213.71 213.20 14.68 o 1 1 0 2299.30 2319.05 28.00 o 2 1 0 0.70 0.00 0.55 o 3 1 0 856.14 893.41 8.64 o 4 1 0 0.01 0.00 0.79 o 5 1 0 332.24 357.60 5.30 o 6 1 0 331.34 339.50 5.66 o 7 1 0 227.09 233.25 6.60 o 8 1 0 251.08 246.01 9.25 o 9 1 0 11.13 10.05 3.67 o 10 1 0 55.13 61.43 11.05 o 0 2 0 5332.88 4814.74 55.83 o 1 2 0 4765.45 4611.27 37.99 o 2 2 0 2950.24 2937.37 32.47 o 3 2 0 6073.33 5853.95 40.35 o 4 2 0 723.18 620.76 7.63 o 5 2 0 2383.11 2466.69 30.69 o 6 2 0 2736.43 2700.58 20.58 o 7 2 0 326.07 331.93 7.51 o 8 2 0 2707.28 2787.51 45.13 o 9 2 0 906.17 925.74 19.63 o 10 2 0 709.67 721.02 23.84 o 1 3 0 2133.54 2152.66 14.15 o 2 3 0 1379.16 1355.32 11.39 o 3 3 0 3593.90 3880.63 24.57 o 4 3 0 714.67 751.51 7.67 o 5 3 0 9.03 18.33 2.53 o 6 3 0 669.30 674.04 8.31 o 7 3 0 279.38 284.19 7.02 o 8 3 0 1.44 1.03 2.42 o 9 3 0 53.37 57.86 4.53 o 0 4 0 4324.65 4300.60 41.98 o 1 4 0 2493.97 2505.68 14.81 o 2 4 0 11678.04 11396.85 64.61 o 3 4 0 14474.03 14216.76 136.70 o 4 4 0 4005.92 3878.23 29.03 o 5 4 0 2923.83 2894.06 21.16 o 6 4 0 2190.74 2087.43 20.98 o 7 4 0 1273.52 1258.63 15.81 o 8 4 0 364.10 387.29 7.68 o 9 4 0 509.39 529.52 24.95 o 1 5 0 46.32 49.72 1.65 o 2 5 0 109.33 136.73 2.55 o 3 5 0 819.55 863.92 9.27 o 4 5 0 15.98 19.29 1.56 o 5 5 0 264.33 257.57 4.90 o 6 5 0 3.21 3.35 1.65 o 7 5 0 7.55 7.64 1.82 o 8 5 0 125.21 117.14 5.51 o 9 5 0 0.04 0.00 2.53 o 0 6 0 289.64 417.35 7.85 o 1 6 0 1917.11 1837.05 14.48 o 2 6 0 2652.53 2605.35 16.55 o 3 6 0 4402.53 4411.56 29.15 o 4 6 0 3083.67 3097.68 31.89 o 5 6 0 3108.20 3078.81 30.07 o 6 6 0 1259.45 1212.30 15.26 o 7 6 0 1258.11 1270.50 17.79 o 8 6 0 584.85 583.18 14.52 o 9 6 0 573.07 549.81 23.81 o 1 7 0 608.98 698.73 7.99 o 2 7 0 441.86 488.79 5.66 o 3 7 0 40.90 43.87 2.32 o 4 7 0 5.52 16.92 6.33 o 5 7 0 730.77 741.51 11.14 o 6 7 0 90.40 93.24 4.40 o 7 7 0 379.80 363.56 11.15 o 8 7 0 0.33 0.19 2.78 o 9 7 0 10.36 17.07 6.47 o 0 8 0 3187.63 3186.80 32.94 o 1 8 0 6622.06 6680.95 42.50 o 2 8 0 1998.08 1951.24 14.35 o 3 8 0 1673.60 1661.83 15.01 o 4 8 0 4066.49 4081.21 42.99 o 5 8 0 1974.98 1960.42 20.82 o 6 8 0 710.89 685.34 15.98 o 7 8 0 1334.07 1260.65 22.51 o 8 8 0 407.49 431.74 13.32 o 1 9 0 147.81 145.10 4.02 o 2 9 0 33.17 30.29 2.24 o 3 9 0 397.53 381.05 6.96 o 4 9 0 18.79 16.96 2.58 o 5 9 0 335.10 325.72 10.39 o 6 9 0 114.27 97.98 11.67 o 7 9 0 0.28 5.15 3.12 o 8 9 0 28.78 29.52 5.02 o 0 10 0 1822.39 1900.56 49.53 o 1 10 0 3783.19 3889.50 28.62 o 2 10 0 675.87 713.73 41.68 o 3 10 0 54.75 62.34 4.37 o 4 10 0 1459.64 1436.38 23.16 o 5 10 0 847.09 815.36 20.10 o 6 10 0 896.96 925.56 19.28 o 7 10 0 1168.91 1173.40 22.99 o 1 11 0 222.29 211.39 6.43 o 2 11 0 81.94 90.82 4.67 o 3 11 0 336.68 359.10 9.55 o 4 11 0 50.51 53.90 5.11 o 5 11 0 16.45 20.18 3.93 o 6 11 0 8.62 9.61 4.02 o 7 11 0 0.21 0.00 2.68 o 0 12 0 802.59 830.05 23.84 o 1 12 0 1419.75 1433.20 18.44 o 2 12 0 4122.82 4108.38 37.50 o 3 12 0 511.46 545.29 11.16 o 4 12 0 1341.43 1416.66 24.57 o 5 12 0 413.96 425.86 13.37 o 6 12 0 223.09 217.28 10.10 o 1 13 0 91.18 89.92 6.18 o 2 13 0 12.86 16.65 3.60 o 3 13 0 0.85 0.00 5.69 o 4 13 0 10.09 9.89 3.85 o 5 13 0 20.00 18.50 5.01 o 0 14 0 248.17 276.11 14.72 o 1 14 0 995.76 1045.53 22.14 o 2 14 0 636.03 734.13 17.08 o 3 14 0 665.76 664.75 16.74 o 4 14 0 615.65 656.90 17.19 o 1 15 0 22.51 28.99 4.66 o 2 15 0 28.88 28.52 4.72 o 3 15 0 27.07 23.27 6.57 o -10 1 1 589.15 601.05 16.51 o -9 1 1 474.80 471.56 13.48 o -8 1 1 438.06 449.56 7.89 o -7 1 1 2424.54 2491.33 20.73 o -6 1 1 1730.76 1710.86 19.84 o -5 1 1 8532.81 8780.29 73.62 o -4 1 1 2212.61 2080.17 22.18 o -3 1 1 1629.41 1511.08 20.64 o -2 1 1 15056.34 14711.72 124.98 o -1 1 1 6877.14 6968.58 45.70 o 0 1 1 5988.31 5996.71 34.16 o 1 1 1 17200.65 15706.02 101.92 o 2 1 1 2781.89 2807.27 20.97 o 3 1 1 625.14 576.53 7.53 o 4 1 1 7091.79 7359.94 43.83 o 5 1 1 1648.51 1617.68 13.20 o 6 1 1 3293.92 3401.55 37.82 o 7 1 1 1038.27 1058.03 18.86 o 8 1 1 789.40 790.61 17.10 o 9 1 1 946.02 980.89 20.67 o -10 2 1 1.16 3.46 3.38 o -9 2 1 162.27 163.01 8.09 o -8 2 1 16.46 17.89 2.75 o -7 2 1 223.97 231.39 6.18 o -6 2 1 13.25 20.65 2.22 o -5 2 1 341.42 397.35 6.80 o -4 2 1 2.57 2.32 1.37 o -3 2 1 1.15 0.00 0.92 o -2 2 1 2668.57 2683.92 20.09 o -1 2 1 807.73 770.38 7.39 o 0 2 1 1174.36 1107.36 10.06 o 1 2 1 1266.13 1291.00 9.34 o 2 2 1 21.05 15.84 1.52 o 3 2 1 40.37 32.14 1.66 o 4 2 1 542.15 630.75 8.37 o 5 2 1 2.06 0.00 1.25 o 6 2 1 705.02 712.11 9.17 o 7 2 1 118.18 109.69 6.02 o 8 2 1 68.65 59.25 4.30 o 9 2 1 26.52 19.30 4.14 o -10 3 1 524.28 553.23 15.84 o -9 3 1 635.88 633.45 12.32 o -8 3 1 1897.67 1947.55 41.32 o -7 3 1 1349.26 1350.52 25.32 o -6 3 1 596.65 560.96 8.95 o -5 3 1 1916.93 1876.99 32.94 o -4 3 1 8758.29 8890.79 61.00 o -3 3 1 4805.54 4785.90 34.57 o -2 3 1 12017.41 11689.14 66.17 o -1 3 1 3767.68 3585.02 22.23 o 0 3 1 1575.26 1447.94 10.68 o 1 3 1 6648.08 6481.73 85.46 o 2 3 1 1693.50 1659.14 13.64 o 3 3 1 8165.58 8407.52 44.06 o 4 3 1 3799.04 3814.10 22.44 o 5 3 1 1075.53 1046.97 19.96 o 6 3 1 1316.38 1310.73 22.59 o 7 3 1 2124.83 2169.43 23.60 o 8 3 1 766.76 729.90 23.55 o 9 3 1 510.82 508.02 22.38 o -10 4 1 67.04 69.80 10.01 o -9 4 1 205.45 193.60 7.06 o -8 4 1 16.18 18.84 3.46 o -7 4 1 58.73 61.09 4.33 o -6 4 1 99.28 106.46 6.47 o -5 4 1 0.18 0.56 1.38 o -4 4 1 55.64 64.98 3.35 o -3 4 1 720.54 801.58 7.86 o -2 4 1 0.93 0.00 0.68 o -1 4 1 48.08 72.54 2.09 o 0 4 1 6.71 0.00 0.83 o 1 4 1 4.02 8.29 1.56 o 2 4 1 1095.52 1178.66 13.90 o 3 4 1 60.37 70.26 4.13 o 4 4 1 167.36 203.28 3.26 o 5 4 1 11.00 10.53 1.73 o 6 4 1 7.16 8.97 1.74 o 7 4 1 68.02 62.41 5.16 o 8 4 1 369.67 343.76 11.37 o 9 4 1 1.98 0.00 5.18 o -9 5 1 508.97 528.95 11.53 o -8 5 1 1315.19 1270.24 33.04 o -7 5 1 1017.12 1012.02 13.76 o -6 5 1 969.01 933.20 10.45 o -5 5 1 2096.06 2136.05 17.07 o -4 5 1 2083.60 1993.10 15.51 o -3 5 1 4669.33 4754.71 26.81 o -2 5 1 4990.08 4969.62 31.35 o -1 5 1 5192.38 5053.34 31.48 o 0 5 1 5329.06 5165.56 28.53 o 1 5 1 5365.69 5270.68 33.01 o 2 5 1 6248.13 6317.14 38.91 o 3 5 1 3579.45 3390.98 23.34 o 4 5 1 3801.07 3786.76 27.89 o 5 5 1 2119.66 2072.90 21.05 o 6 5 1 1481.43 1479.88 25.46 o 7 5 1 1741.62 1775.93 20.77 o 8 5 1 625.84 627.60 19.45 o 9 5 1 262.11 248.00 10.56 o -9 6 1 23.85 37.52 7.77 o -8 6 1 9.02 6.56 2.89 o -7 6 1 0.38 0.00 3.83 o -6 6 1 109.30 103.42 4.48 o -5 6 1 0.84 0.16 1.17 o -4 6 1 1.13 3.37 1.15 o -3 6 1 35.90 34.62 1.61 o -2 6 1 402.67 412.22 5.75 o -1 6 1 213.48 198.90 3.85 o 0 6 1 835.09 892.14 8.60 o 1 6 1 0.10 0.00 0.93 o 2 6 1 3.59 3.59 1.30 o 3 6 1 249.99 234.95 4.52 o 4 6 1 238.15 236.71 6.06 o 5 6 1 58.38 55.33 3.74 o 6 6 1 22.79 27.40 2.92 o 7 6 1 17.42 19.79 2.88 o 8 6 1 3.82 0.81 2.79 o -9 7 1 533.31 521.09 14.75 o -8 7 1 929.16 912.33 18.81 o -7 7 1 999.30 971.11 18.55 o -6 7 1 2328.50 2323.67 23.63 o -5 7 1 993.21 1001.17 13.35 o -4 7 1 2397.01 2304.79 22.04 o -3 7 1 2903.65 2980.45 21.86 o -2 7 1 881.20 844.28 9.22 o -1 7 1 3002.34 3030.13 21.88 o 0 7 1 4146.79 4140.38 38.35 o 1 7 1 1903.88 1827.85 13.11 o 2 7 1 4249.76 4356.86 29.78 o 3 7 1 4038.96 3926.88 33.92 o 4 7 1 952.20 988.68 13.40 o 5 7 1 1718.99 1744.64 19.72 o 6 7 1 563.00 587.01 10.97 o 7 7 1 618.89 624.31 14.77 o 8 7 1 392.11 375.71 14.94 o -9 8 1 0.05 2.24 3.30 o -8 8 1 1.93 1.33 2.80 o -7 8 1 8.34 1.20 3.63 o -6 8 1 302.74 290.46 9.68 o -5 8 1 96.49 99.84 4.58 o -4 8 1 10.43 14.31 3.63 o -3 8 1 305.02 317.70 5.79 o -2 8 1 297.34 315.68 9.20 o -1 8 1 0.57 0.00 1.26 o 0 8 1 168.46 200.08 4.30 o 1 8 1 4.47 3.24 1.42 o 2 8 1 163.17 182.94 5.14 o 3 8 1 2.72 0.41 1.76 o 4 8 1 270.83 267.35 15.29 o 5 8 1 251.83 274.68 7.40 o 6 8 1 78.54 60.67 4.12 o 7 8 1 62.55 56.15 4.26 o 8 8 1 22.52 16.08 6.64 o -8 9 1 231.09 235.92 19.16 o -7 9 1 369.44 392.80 19.26 o -6 9 1 3442.77 3243.60 39.88 o -5 9 1 1169.39 1191.85 21.75 o -4 9 1 496.72 495.04 7.89 o -3 9 1 1058.96 1061.27 11.83 o -2 9 1 881.94 864.93 10.30 o -1 9 1 3476.63 3504.89 30.46 o 0 9 1 5300.05 5415.67 42.90 o 1 9 1 3556.51 3545.31 31.14 o 2 9 1 3862.63 3897.88 28.77 o 3 9 1 1394.03 1339.59 16.67 o 4 9 1 708.60 690.39 11.70 o 5 9 1 3356.30 3193.80 39.95 o 6 9 1 615.20 591.60 15.04 o 7 9 1 256.29 251.23 10.31 o -8 10 1 25.66 32.62 5.13 o -7 10 1 81.00 64.84 9.93 o -6 10 1 52.17 58.52 5.51 o -5 10 1 3.26 1.20 2.11 o -4 10 1 4.91 5.15 2.41 o -3 10 1 511.82 516.89 8.25 o -2 10 1 32.19 27.19 2.96 o -1 10 1 5.75 11.50 1.90 o 0 10 1 237.18 248.56 10.06 o 1 10 1 36.31 37.01 3.14 o 2 10 1 172.61 178.86 5.12 o 3 10 1 150.20 149.53 6.77 o 4 10 1 373.54 363.42 8.76 o 5 10 1 19.13 14.11 5.25 o 6 10 1 119.71 109.30 9.71 o 7 10 1 21.56 18.50 4.25 o -7 11 1 818.12 792.06 18.81 o -6 11 1 713.88 717.88 17.10 o -5 11 1 727.22 700.69 16.13 o -4 11 1 1229.04 1175.56 16.65 o -3 11 1 2725.27 2797.64 28.13 o -2 11 1 205.81 212.07 5.49 o -1 11 1 1889.29 1918.89 21.29 o 0 11 1 2412.72 2409.70 35.48 o 1 11 1 70.29 68.83 4.16 o 2 11 1 1714.36 1771.94 40.42 o 3 11 1 1012.57 997.90 15.02 o 4 11 1 601.22 612.29 15.39 o 5 11 1 543.70 545.99 21.05 o 6 11 1 776.48 733.76 18.21 o -6 12 1 1.61 5.35 3.90 o -5 12 1 5.63 8.11 3.44 o -4 12 1 8.32 4.75 2.40 o -3 12 1 62.25 58.21 4.25 o -2 12 1 16.57 24.75 3.97 o -1 12 1 48.62 48.05 4.93 o 0 12 1 161.59 157.39 5.97 o 1 12 1 113.84 102.82 5.12 o 2 12 1 19.18 18.86 2.98 o 3 12 1 102.23 109.45 6.96 o 4 12 1 126.26 104.81 11.29 o 5 12 1 67.87 67.74 6.45 o 6 12 1 3.50 8.77 4.03 o -5 13 1 248.96 260.33 24.85 o -4 13 1 1065.68 1059.96 16.80 o -3 13 1 2284.89 2281.41 62.15 o -2 13 1 1272.24 1285.08 22.69 o -1 13 1 1137.24 1184.38 21.60 o 0 13 1 793.64 791.45 13.59 o 1 13 1 378.57 409.11 9.84 o 2 13 1 1286.02 1284.32 23.18 o 3 13 1 1202.45 1241.41 23.45 o 4 13 1 725.50 769.09 18.49 o 5 13 1 729.57 740.72 24.47 o -4 14 1 19.80 16.28 6.03 o -3 14 1 1.29 0.00 2.98 o -2 14 1 0.04 2.91 3.13 o -1 14 1 0.04 1.37 3.34 o 0 14 1 58.26 55.88 5.64 o 1 14 1 57.72 63.59 5.78 o 2 14 1 11.27 7.03 5.33 o 3 14 1 13.20 6.46 3.62 o 4 14 1 4.32 3.23 3.48 o -3 15 1 609.15 634.94 16.75 o -2 15 1 594.76 616.41 16.33 o -1 15 1 627.96 654.58 19.04 o 0 15 1 501.91 537.47 29.77 o 1 15 1 283.27 269.78 15.67 o 2 15 1 212.18 211.74 14.31 o -10 0 2 231.94 227.98 14.41 o -9 0 2 78.55 95.85 6.28 o -8 0 2 366.85 366.62 14.24 o -7 0 2 2066.80 2017.18 35.94 o -6 0 2 3631.02 3696.08 53.38 o -5 0 2 5161.77 5251.56 68.47 o -4 0 2 4589.79 4474.93 58.38 o -3 0 2 1626.93 1560.50 24.87 o -2 0 2 6689.80 6926.61 81.51 o -1 0 2 35158.90 33576.90 227.52 o 0 0 2 806.03 819.30 7.95 o 1 0 2 4717.85 4533.74 31.61 o 2 0 2 9169.06 9086.99 75.92 o 3 0 2 9019.54 9437.23 107.73 o 4 0 2 6778.17 6665.04 104.06 o 5 0 2 4884.41 4777.07 68.74 o 6 0 2 2205.48 2277.49 42.37 o 7 0 2 694.02 667.67 21.73 o 8 0 2 711.58 749.63 17.27 o 9 0 2 212.45 225.87 14.14 o -10 1 2 83.67 79.77 6.76 o -9 1 2 4.42 2.26 1.94 o -8 1 2 1.56 0.00 1.73 o -7 1 2 14.84 10.13 2.83 o -6 1 2 0.01 0.00 1.73 o -5 1 2 19.26 20.68 2.64 o -4 1 2 12.19 9.72 1.88 o -3 1 2 1003.54 1001.72 27.20 o -2 1 2 7764.79 7999.94 53.94 o -1 1 2 2338.61 2439.24 13.05 o 0 1 2 1143.65 1145.86 7.92 o 1 1 2 1582.29 1559.90 9.98 o 2 1 2 59.82 77.14 2.31 o 3 1 2 288.86 293.70 5.20 o 4 1 2 152.25 162.97 3.75 o 5 1 2 102.58 103.12 4.47 o 6 1 2 13.61 13.11 2.41 o 7 1 2 177.96 188.13 6.74 o 8 1 2 38.45 41.05 4.96 o 9 1 2 1.68 3.75 5.60 o -10 2 2 339.68 349.92 10.23 o -9 2 2 1949.19 2058.02 29.81 o -8 2 2 458.65 455.73 9.51 o -7 2 2 2358.48 2381.35 23.79 o -6 2 2 3897.16 4061.78 54.31 o -5 2 2 2701.46 2781.49 29.55 o -4 2 2 8503.48 8444.03 71.62 o -3 2 2 5827.07 5768.58 63.12 o -2 2 2 4373.20 4394.52 28.45 o -1 2 2 2943.63 2827.43 21.01 o 0 2 2 2117.17 2027.55 18.63 o 1 2 2 2111.12 2007.89 16.34 o 2 2 2 7743.06 7489.12 51.56 o 3 2 2 1938.11 1828.37 14.64 o 4 2 2 2433.88 2467.79 20.29 o 5 2 2 2780.08 2725.00 37.73 o 6 2 2 28.70 36.27 5.30 o 7 2 2 1173.17 1167.80 21.07 o 8 2 2 480.78 498.07 14.18 o -10 3 2 4.48 3.51 3.08 o -9 3 2 29.80 30.04 4.40 o -8 3 2 501.60 507.17 10.12 o -7 3 2 6.65 8.77 2.59 o -6 3 2 48.68 51.34 3.18 o -5 3 2 24.25 19.26 2.63 o -4 3 2 11.00 8.57 2.02 o -3 3 2 1027.16 1046.04 11.33 o -2 3 2 102.55 98.12 3.09 o -1 3 2 702.12 728.71 7.29 o 0 3 2 2609.06 2627.06 17.90 o 1 3 2 5870.38 6158.76 37.09 o 2 3 2 457.96 493.93 7.56 o 3 3 2 25.26 18.13 1.54 o 4 3 2 357.21 400.45 6.23 o 5 3 2 170.32 158.17 4.29 o 6 3 2 564.43 578.93 13.70 o 7 3 2 10.49 6.87 4.07 o 8 3 2 19.30 20.90 4.36 o -10 4 2 590.80 586.81 16.00 o -9 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