#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/28/2232866.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_2232866_Fobs loop_ _publ_author_name 'Guo, Jian-Hua' _publ_section_title ; Di-\m-acetato-\k^4^O:O-bis{(acetato-\k^2^O,O')bis[3-(1H-imidazol-1-yl-\kN^3^)-1-phenylpropan-1-one]cadmium} tetrahydrate ; _journal_coeditor_code MW2039 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1884 _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 112.036 _cell_angle_gamma 90.000 _cell_length_a 18.8177 _cell_length_b 10.6490 _cell_length_c 15.8640 _exptl_crystal_F_000 1368.00 _reflns_d_resolution_high 0.7606 _[local]_cod_data_source_file mw2039Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 080329A in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 266.87 _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 3 0 0 227.45 162.84 13.34 o 4 0 0 4082.50 4111.68 57.07 o 5 0 0 5365.90 5380.09 74.33 o 6 0 0 9136.88 8551.95 81.12 o 7 0 0 8262.06 7736.81 77.73 o 8 0 0 5614.11 5016.80 82.37 o 9 0 0 4.33 1.05 15.92 o 10 0 0 1327.09 1301.08 49.07 o 11 0 0 5887.13 6103.59 140.62 o 12 0 0 7664.58 7317.59 122.46 o 13 0 0 7953.86 7490.67 127.22 o 14 0 0 4844.22 4681.54 102.54 o 15 0 0 179.27 206.32 37.16 o 16 0 0 227.93 104.96 50.68 o 17 0 0 683.37 713.26 100.60 o 18 0 0 2229.67 2214.02 82.87 o 19 0 0 1966.44 2198.11 85.00 o 20 0 0 1460.09 1611.52 113.94 o 21 0 0 148.28 -6.86 83.07 o 22 0 0 198.85 182.15 95.27 o 1 1 0 83.77 96.03 8.38 o 2 1 0 36.49 51.33 5.29 o 3 1 0 41.31 28.11 6.33 o 4 1 0 44.81 42.40 8.72 o 5 1 0 9.73 14.46 8.38 o 6 1 0 98.00 89.93 25.15 o 7 1 0 654.97 647.66 19.15 o 8 1 0 573.52 516.86 18.05 o 9 1 0 914.33 913.60 22.77 o 10 1 0 824.36 736.45 37.48 o 11 1 0 188.12 123.97 16.74 o 12 1 0 138.46 125.48 16.31 o 13 1 0 250.76 267.86 26.04 o 14 1 0 176.24 155.92 25.25 o 15 1 0 0.16 -0.21 21.93 o 16 1 0 27.26 4.41 21.93 o 17 1 0 41.02 17.81 23.73 o 18 1 0 15.61 19.06 25.55 o 19 1 0 56.23 -36.41 36.41 o 20 1 0 71.18 94.47 37.75 o 21 1 0 11.59 -6.95 59.07 o 22 1 0 27.16 19.38 99.46 o 0 2 0 1650.82 1770.50 26.26 o 1 2 0 26443.05 27959.49 181.14 o 2 2 0 6915.51 7348.95 64.34 o 3 2 0 8431.44 8187.26 161.07 o 4 2 0 13515.60 13354.44 95.98 o 5 2 0 799.57 704.15 17.43 o 6 2 0 12527.03 11912.70 91.79 o 7 2 0 2000.16 1669.21 27.67 o 8 2 0 17071.45 17412.88 131.11 o 9 2 0 1038.62 976.68 33.66 o 10 2 0 1209.50 1186.54 33.08 o 11 2 0 3052.74 3097.88 46.09 o 12 2 0 16807.98 17000.03 175.79 o 13 2 0 1762.48 1739.35 49.33 o 14 2 0 4773.77 4685.28 80.05 o 15 2 0 538.72 536.95 35.29 o 16 2 0 520.84 494.83 47.72 o 17 2 0 176.97 182.85 41.73 o 18 2 0 1437.62 1512.97 74.11 o 19 2 0 1073.31 1339.65 132.99 o 20 2 0 899.41 964.23 68.32 o 21 2 0 714.93 769.90 66.68 o 22 2 0 0.14 -21.31 54.87 o 1 3 0 606.59 603.81 13.80 o 2 3 0 2730.10 2920.20 48.42 o 3 3 0 3270.52 3506.52 76.91 o 4 3 0 576.62 589.44 19.34 o 5 3 0 324.46 347.43 12.61 o 6 3 0 1949.61 1970.17 31.57 o 7 3 0 419.33 437.09 16.78 o 8 3 0 129.60 113.21 14.08 o 9 3 0 0.96 -3.04 10.63 o 10 3 0 196.77 241.05 16.91 o 11 3 0 856.18 1012.64 52.16 o 12 3 0 69.43 76.58 17.05 o 13 3 0 1258.56 1160.37 57.09 o 14 3 0 22.12 42.17 32.00 o 15 3 0 56.80 27.31 31.79 o 16 3 0 0.88 -30.86 30.86 o 17 3 0 78.49 80.29 38.45 o 18 3 0 63.64 34.82 39.19 o 19 3 0 44.76 46.00 39.34 o 20 3 0 3.85 -36.67 36.67 o 21 3 0 119.95 78.67 45.01 o 22 3 0 80.99 -4.57 85.36 o 0 4 0 37024.90 37764.98 342.44 o 1 4 0 7176.66 7098.79 58.06 o 2 4 0 2143.78 2036.83 64.40 o 3 4 0 13.76 3.40 7.98 o 4 4 0 17310.03 18250.52 152.02 o 5 4 0 3480.71 3406.69 47.12 o 6 4 0 22314.42 22417.93 163.85 o 7 4 0 12714.54 12469.87 104.01 o 8 4 0 4078.47 4128.54 51.01 o 9 4 0 1211.35 1131.82 26.54 o 10 4 0 1031.72 1008.58 62.58 o 11 4 0 3918.13 4001.42 67.04 o 12 4 0 1650.07 1629.52 46.52 o 13 4 0 5138.59 5095.35 110.70 o 14 4 0 790.47 778.99 73.17 o 15 4 0 1821.91 1926.55 75.30 o 16 4 0 354.38 393.99 47.85 o 17 4 0 245.94 232.18 44.68 o 18 4 0 1322.00 1266.78 94.89 o 19 4 0 1373.86 1342.91 77.27 o 20 4 0 574.13 597.52 197.01 o 21 4 0 145.04 73.17 56.02 o 1 5 0 50.36 82.26 9.14 o 2 5 0 546.47 505.87 17.16 o 3 5 0 514.13 461.98 20.17 o 4 5 0 868.14 761.06 24.98 o 5 5 0 682.06 632.08 23.89 o 6 5 0 91.82 112.58 15.24 o 7 5 0 13.99 9.59 10.56 o 8 5 0 77.45 124.96 14.55 o 9 5 0 206.14 211.76 17.27 o 10 5 0 492.58 518.27 24.05 o 11 5 0 53.33 45.40 14.86 o 12 5 0 122.05 116.40 17.53 o 13 5 0 450.35 406.94 44.59 o 14 5 0 55.29 12.01 29.91 o 15 5 0 85.61 60.59 46.87 o 16 5 0 302.59 382.65 47.64 o 17 5 0 181.06 150.33 42.47 o 18 5 0 23.34 -12.46 37.69 o 19 5 0 8.87 -36.35 36.35 o 20 5 0 10.26 -7.20 62.50 o 21 5 0 90.63 -6.86 83.07 o 0 6 0 6957.90 6795.15 87.68 o 1 6 0 5978.99 6034.74 57.12 o 2 6 0 3526.66 3630.53 52.15 o 3 6 0 707.79 726.99 26.31 o 4 6 0 149.60 189.21 17.13 o 5 6 0 6755.56 6806.92 80.75 o 6 6 0 5745.71 5434.87 71.72 o 7 6 0 6554.00 6494.92 104.57 o 8 6 0 5545.23 5401.50 66.11 o 9 6 0 560.17 529.66 25.30 o 10 6 0 3634.25 3630.32 58.90 o 11 6 0 906.64 870.41 31.24 o 12 6 0 2615.99 2642.58 51.59 o 13 6 0 861.59 913.45 55.31 o 14 6 0 768.19 813.15 56.16 o 15 6 0 639.53 665.05 53.99 o 16 6 0 68.56 46.35 35.81 o 17 6 0 539.05 578.91 56.56 o 18 6 0 1490.57 1514.20 106.70 o 19 6 0 1017.63 998.90 72.88 o 20 6 0 403.19 216.45 88.41 o 1 7 0 91.06 89.67 12.08 o 2 7 0 1968.80 1955.41 41.30 o 3 7 0 3256.21 3420.49 61.07 o 4 7 0 2299.59 2341.30 46.59 o 5 7 0 342.48 404.41 24.06 o 6 7 0 51.36 14.68 14.78 o 7 7 0 228.45 202.95 21.00 o 8 7 0 518.13 520.49 28.93 o 9 7 0 440.00 448.96 24.77 o 10 7 0 528.84 514.10 26.42 o 11 7 0 156.99 204.70 24.66 o 12 7 0 156.48 125.30 19.67 o 13 7 0 32.94 27.84 28.11 o 14 7 0 33.47 44.78 60.97 o 15 7 0 154.65 134.76 38.06 o 16 7 0 172.22 138.59 39.35 o 17 7 0 191.45 180.01 44.80 o 18 7 0 116.86 54.77 105.18 o 19 7 0 0.01 -20.58 70.12 o 0 8 0 1631.33 1470.18 67.83 o 1 8 0 1327.50 1488.54 67.83 o 2 8 0 3768.98 3729.51 59.50 o 3 8 0 5.34 0.99 14.44 o 4 8 0 418.84 455.86 27.10 o 5 8 0 935.57 970.45 35.97 o 6 8 0 3533.25 3443.58 61.29 o 7 8 0 2066.70 1907.54 47.12 o 8 8 0 553.57 566.33 30.09 o 9 8 0 34.51 28.94 15.19 o 10 8 0 16.51 -14.96 14.96 o 11 8 0 456.50 533.90 28.46 o 12 8 0 712.83 779.96 33.31 o 13 8 0 921.99 906.56 59.07 o 14 8 0 409.49 454.65 81.55 o 15 8 0 146.45 55.26 35.05 o 16 8 0 1.00 2.27 35.37 o 17 8 0 234.33 196.41 46.33 o 18 8 0 218.30 70.88 70.12 o 1 9 0 44.62 68.99 21.82 o 2 9 0 226.19 269.33 28.55 o 3 9 0 98.37 118.64 23.87 o 4 9 0 705.83 736.91 32.82 o 5 9 0 179.09 180.30 21.82 o 6 9 0 25.21 11.29 17.14 o 7 9 0 119.93 106.15 20.56 o 8 9 0 185.06 178.11 23.34 o 9 9 0 358.05 383.89 25.42 o 10 9 0 234.87 290.69 24.14 o 11 9 0 448.12 432.02 28.21 o 12 9 0 138.39 145.53 22.21 o 13 9 0 0.93 19.43 30.18 o 14 9 0 29.10 10.16 46.87 o 15 9 0 120.21 94.14 75.45 o 16 9 0 85.72 11.17 37.16 o 17 9 0 13.30 -12.96 59.45 o 0 10 0 783.03 816.26 61.73 o 1 10 0 1220.52 1296.73 52.24 o 2 10 0 213.76 155.65 26.88 o 3 10 0 13.25 -11.13 18.54 o 4 10 0 223.19 258.59 30.36 o 5 10 0 963.39 867.43 46.08 o 6 10 0 1732.56 1719.74 62.11 o 7 10 0 1505.42 1513.96 46.78 o 8 10 0 489.88 521.40 32.48 o 9 10 0 87.29 44.96 20.48 o 10 10 0 56.56 15.86 17.59 o 11 10 0 211.49 170.34 23.24 o 12 10 0 625.06 650.57 34.07 o 13 10 0 745.99 743.91 113.18 o 14 10 0 179.64 170.24 78.50 o 15 10 0 24.42 14.13 38.87 o 16 10 0 16.83 -35.82 57.16 o 1 11 0 196.62 209.07 30.70 o 2 11 0 191.31 212.49 31.26 o 3 11 0 709.73 677.46 70.88 o 4 11 0 199.85 205.53 30.66 o 5 11 0 229.53 252.37 33.40 o 6 11 0 0.07 -19.59 19.59 o 7 11 0 36.49 18.31 43.82 o 8 11 0 250.24 258.17 64.40 o 9 11 0 226.57 234.82 33.96 o 10 11 0 161.90 186.92 27.58 o 11 11 0 299.41 288.68 27.69 o 12 11 0 14.45 -1.33 20.19 o 13 11 0 3.25 -16.43 30.98 o 14 11 0 42.29 2.29 51.06 o 0 12 0 34.62 45.73 37.35 o 1 12 0 340.43 376.17 38.80 o 2 12 0 120.02 94.20 28.50 o 3 12 0 0.09 -16.08 23.15 o 4 12 0 117.95 75.45 40.77 o 5 12 0 682.84 614.39 78.88 o 6 12 0 71.86 61.75 28.32 o 7 12 0 310.66 281.14 37.08 o 8 12 0 113.64 47.34 44.20 o 9 12 0 113.18 71.40 30.37 o 10 12 0 0.72 -18.19 40.44 o 11 12 0 86.22 24.34 25.37 o 1 13 0 42.55 -22.78 25.59 o 2 13 0 58.74 113.03 45.73 o 3 13 0 320.75 318.52 39.87 o 4 13 0 202.81 215.74 37.68 o 5 13 0 100.86 119.32 33.84 o 6 13 0 5.96 -25.26 25.26 o 7 13 0 6.82 -29.72 29.72 o 8 13 0 19.06 27.22 30.91 o -23 1 1 324.53 423.45 60.44 o -22 1 1 8.96 18.45 41.94 o -21 1 1 137.28 80.15 38.59 o -20 1 1 782.02 942.65 56.66 o -19 1 1 1042.83 1173.66 47.69 o -18 1 1 1690.34 1697.58 62.04 o -17 1 1 1277.49 1332.27 48.51 o -16 1 1 862.01 776.99 37.27 o -15 1 1 0.39 -4.76 21.12 o -14 1 1 710.98 694.54 33.67 o -13 1 1 8959.62 8689.95 98.64 o -12 1 1 12889.35 12108.45 117.45 o -11 1 1 9602.76 9097.37 77.52 o -10 1 1 2695.78 2678.15 35.49 o -9 1 1 481.56 497.14 17.15 o -8 1 1 3464.25 3309.84 37.13 o -7 1 1 11959.88 11137.90 80.20 o -6 1 1 18692.91 18064.31 134.56 o -5 1 1 22117.12 21058.92 149.39 o -4 1 1 7288.82 7061.30 58.20 o -3 1 1 2437.83 2367.65 41.76 o -2 1 1 798.75 911.25 52.59 o -1 1 1 34485.96 34917.02 534.65 o 0 1 1 38388.94 41405.76 391.16 o 1 1 1 50787.34 51371.69 667.64 o 2 1 1 16670.36 16826.62 148.01 o 3 1 1 2199.49 2160.80 24.43 o 4 1 1 190.72 210.67 10.09 o 5 1 1 1128.23 1161.38 20.55 o 6 1 1 4666.79 4426.92 43.10 o 7 1 1 11026.51 10827.29 82.31 o 8 1 1 11244.46 10843.14 85.14 o 9 1 1 7984.93 7794.16 69.76 o 10 1 1 843.07 818.45 25.53 o 11 1 1 1940.50 2006.21 36.59 o 12 1 1 8834.99 8832.01 83.42 o 13 1 1 7280.22 7222.78 90.31 o 14 1 1 4487.41 4385.89 71.17 o 15 1 1 1126.77 1223.81 43.78 o 16 1 1 67.48 41.48 24.48 o 17 1 1 110.84 67.24 30.58 o 18 1 1 954.02 985.10 81.64 o 19 1 1 1431.79 1437.08 71.96 o 20 1 1 1360.80 1461.57 78.18 o 21 1 1 758.38 644.54 64.24 o 22 1 1 249.29 245.49 54.47 o -23 2 1 4.19 -83.84 83.84 o -22 2 1 32.35 -13.46 40.48 o -21 2 1 4.88 -37.73 37.73 o -20 2 1 31.35 -46.03 65.16 o -19 2 1 27.75 -20.17 36.91 o -18 2 1 59.23 21.73 36.38 o -17 2 1 47.52 6.60 32.37 o -16 2 1 87.77 77.57 25.28 o -15 2 1 0.18 -8.14 20.48 o -14 2 1 1112.63 1097.69 41.91 o -13 2 1 332.24 395.93 29.92 o -12 2 1 7.31 3.51 17.41 o -11 2 1 31.23 31.18 12.55 o -10 2 1 11.23 19.56 10.85 o -9 2 1 2183.91 2225.21 33.60 o -8 2 1 392.13 444.75 19.58 o -7 2 1 527.52 535.98 16.87 o -6 2 1 182.27 193.15 12.54 o -5 2 1 102.88 118.78 7.37 o -4 2 1 459.29 413.64 10.28 o -3 2 1 18405.65 18847.07 123.86 o -2 2 1 32105.83 33895.85 213.76 o -1 2 1 7228.13 7547.04 94.39 o 0 2 1 4133.40 4267.05 39.13 o 1 2 1 5029.76 5142.98 77.36 o 2 2 1 12092.25 12506.79 275.90 o 3 2 1 8134.17 8563.06 66.05 o 4 2 1 403.63 532.81 16.22 o 5 2 1 5852.21 5732.55 52.95 o 6 2 1 804.15 781.58 20.31 o 7 2 1 4767.07 5065.47 53.06 o 8 2 1 1170.13 1172.62 27.29 o 9 2 1 1993.31 2013.02 35.57 o 10 2 1 3494.75 3485.46 48.87 o 11 2 1 450.43 544.07 24.72 o 12 2 1 105.07 97.22 18.30 o 13 2 1 1.52 -21.85 21.85 o 14 2 1 30.18 -22.94 22.94 o 15 2 1 0.04 -22.52 22.52 o 16 2 1 17.00 -3.34 33.09 o 17 2 1 0.41 -18.69 34.96 o 18 2 1 13.21 -0.63 37.35 o 19 2 1 14.57 -37.08 37.08 o 20 2 1 22.58 7.54 41.15 o 21 2 1 61.55 23.69 47.25 o 22 2 1 0.96 -41.16 89.17 o -22 3 1 20.76 32.35 44.02 o -21 3 1 25.50 -25.27 39.93 o -20 3 1 1033.48 1183.21 73.22 o -19 3 1 1290.42 1346.24 73.97 o -18 3 1 1129.57 1137.35 99.84 o -17 3 1 648.45 691.65 84.60 o -16 3 1 517.40 566.04 82.31 o -15 3 1 156.00 85.80 33.84 o -14 3 1 4678.15 4337.81 100.81 o -13 3 1 2186.99 2065.26 50.88 o -12 3 1 11369.62 11035.40 131.65 o -11 3 1 8270.01 8352.55 80.89 o -10 3 1 1744.30 1780.33 50.38 o -9 3 1 0.52 -3.25 7.52 o -8 3 1 1529.20 1551.83 23.50 o -7 3 1 4580.76 4357.80 39.99 o -6 3 1 7149.35 6581.72 51.45 o -5 3 1 20960.93 20752.34 146.26 o -4 3 1 3971.62 4186.63 38.04 o -3 3 1 4217.92 4344.40 39.33 o -2 3 1 5817.77 5935.31 65.21 o -1 3 1 4586.77 4676.25 40.13 o 0 3 1 7428.10 7629.00 58.02 o 1 3 1 8043.55 8111.84 124.75 o 2 3 1 15939.80 16740.39 415.37 o 3 3 1 2454.33 2481.83 45.03 o 4 3 1 1467.61 1490.60 37.31 o 5 3 1 9747.02 9445.33 76.73 o 6 3 1 11124.49 10593.61 86.29 o 7 3 1 7573.93 7057.99 66.33 o 8 3 1 9694.98 9563.44 84.69 o 9 3 1 5384.62 5190.70 87.23 o 10 3 1 408.27 409.95 20.97 o 11 3 1 510.94 595.92 25.39 o 12 3 1 3593.20 3535.93 57.86 o 13 3 1 4131.92 4318.51 101.43 o 14 3 1 2382.95 2226.96 78.10 o 15 3 1 613.97 659.49 52.29 o 16 3 1 20.65 12.84 34.72 o 17 3 1 29.39 57.18 40.01 o 18 3 1 559.88 556.38 73.17 o 19 3 1 1102.87 1142.09 73.25 o 20 3 1 870.99 928.98 70.55 o 21 3 1 644.36 641.10 67.45 o -22 4 1 13.55 76.98 91.46 o -21 4 1 22.50 -7.14 110.13 o -20 4 1 17.09 -35.83 49.16 o -19 4 1 9.60 -28.36 35.95 o -18 4 1 1.77 -17.71 34.92 o -17 4 1 82.33 58.21 59.83 o -16 4 1 377.45 418.03 48.40 o -15 4 1 331.66 311.03 48.40 o -14 4 1 19.13 -9.33 34.68 o -13 4 1 69.05 55.70 28.83 o -12 4 1 142.87 151.00 27.15 o -11 4 1 109.29 124.80 15.03 o -10 4 1 201.95 250.10 13.69 o -9 4 1 82.56 63.31 9.40 o -8 4 1 58.69 61.70 8.42 o -7 4 1 0.77 -6.80 6.80 o -6 4 1 1507.88 1602.72 31.89 o -5 4 1 7244.33 7840.45 63.91 o -4 4 1 1081.51 1075.38 17.81 o -3 4 1 106.14 80.46 7.46 o -2 4 1 7274.60 7536.04 60.79 o -1 4 1 1022.45 1173.10 27.17 o 0 4 1 305.36 345.41 13.44 o 1 4 1 2361.65 2368.15 27.09 o 2 4 1 185.76 174.73 12.81 o 3 4 1 1378.68 1621.80 41.66 o 4 4 1 1.28 -2.55 9.06 o 5 4 1 2495.65 2995.21 57.73 o 6 4 1 2733.94 2930.74 49.06 o 7 4 1 580.17 665.99 28.71 o 8 4 1 505.46 611.54 21.33 o 9 4 1 4404.44 4517.83 69.18 o 10 4 1 52.24 28.89 20.10 o 11 4 1 91.22 111.26 30.90 o 12 4 1 1996.69 1994.61 52.38 o 13 4 1 652.45 622.05 48.47 o 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