#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/25/2212564.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_2212564_Fobs loop_ _publ_author_name 'Wang, Li-Bin' 'Li, Xiu-Mei' 'Wang, Qing-Wei' 'Liu, Bo' _publ_section_title ; catena-Poly[[aqua(1H-imidazole-\kN^3^)cadmium(II)]-\m-benzene-1,3-dicarboxylato-\k^3^O,O':O''] ; _journal_coeditor_code HB2281 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m715 _journal_page_last m716 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.620 _cell_angle_gamma 90.000 _cell_length_a 8.5814 _cell_length_b 19.4260 _cell_length_c 10.1182 _exptl_crystal_F_000 856.00 _reflns_d_resolution_high 0.8105 _[local]_cod_data_source_file hb2281Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' z in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 292.45 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 14682.66 14935.77 224.87 o 4 0 0 16493.54 16190.17 279.00 o 6 0 0 142.48 141.89 17.75 o 8 0 0 5527.86 6033.04 216.60 o 10 0 0 18.24 57.94 34.93 o 1 1 0 32563.87 32229.09 871.63 o 2 1 0 7538.21 7728.01 68.85 o 3 1 0 3798.88 3893.38 38.54 o 4 1 0 1957.93 2150.40 38.65 o 5 1 0 1754.47 1819.99 31.70 o 6 1 0 4903.13 4992.62 59.87 o 7 1 0 602.30 699.72 40.79 o 8 1 0 171.52 151.00 31.36 o 9 1 0 611.96 638.55 61.11 o 10 1 0 984.47 1056.07 79.33 o 0 2 0 21.91 -7.86 7.86 o 1 2 0 12576.96 13094.57 136.72 o 2 2 0 11127.05 11142.02 113.18 o 3 2 0 13460.16 12951.25 112.24 o 4 2 0 1416.81 1583.49 26.48 o 5 2 0 12524.27 12891.48 101.42 o 6 2 0 10.35 15.65 7.39 o 7 2 0 2931.66 2878.39 93.31 o 8 2 0 9.79 26.06 17.40 o 9 2 0 1443.58 1462.45 79.39 o 10 2 0 1.86 -19.00 19.00 o 1 3 0 279.27 299.79 16.99 o 2 3 0 6884.36 6864.39 62.82 o 3 3 0 2968.14 2997.07 42.64 o 4 3 0 2928.01 3360.54 44.83 o 5 3 0 1504.75 1456.11 28.92 o 6 3 0 5273.69 5506.58 78.20 o 7 3 0 1784.52 1850.67 61.81 o 8 3 0 140.08 132.56 30.60 o 9 3 0 141.98 83.17 31.36 o 10 3 0 598.97 594.98 93.51 o 0 4 0 61059.88 58536.24 538.93 o 1 4 0 10896.86 11361.22 107.40 o 2 4 0 2347.21 2346.02 37.92 o 3 4 0 3669.75 3821.35 43.75 o 4 4 0 29122.88 28644.13 196.47 o 5 4 0 1275.74 1388.71 34.95 o 6 4 0 220.72 205.48 22.45 o 7 4 0 91.15 146.77 44.16 o 8 4 0 5392.66 5403.97 145.69 o 9 4 0 20.29 35.05 19.82 o 10 4 0 0.90 24.06 21.80 o 1 5 0 63698.71 62163.71 474.55 o 2 5 0 14099.85 14639.33 140.10 o 3 5 0 2643.39 2658.56 40.62 o 4 5 0 49.16 60.48 8.96 o 5 5 0 5626.01 5689.71 110.66 o 6 5 0 3830.89 4012.60 61.99 o 7 5 0 1200.40 1146.73 50.43 o 8 5 0 2.07 11.21 13.71 o 9 5 0 329.82 391.12 60.73 o 10 5 0 710.56 707.88 159.84 o 0 6 0 10041.96 10925.11 136.91 o 1 6 0 25973.03 26190.66 224.91 o 2 6 0 10419.78 10723.71 114.39 o 3 6 0 5897.90 5549.85 74.70 o 4 6 0 2672.37 2818.15 46.81 o 5 6 0 7120.77 7043.60 115.14 o 6 6 0 44.93 51.39 16.31 o 7 6 0 2996.88 2929.90 152.01 o 8 6 0 168.71 98.38 22.91 o 9 6 0 876.71 933.70 82.90 o 10 6 0 6.90 35.79 31.60 o 1 7 0 657.54 613.32 22.95 o 2 7 0 10432.23 10329.42 220.49 o 3 7 0 5124.20 4934.89 82.18 o 4 7 0 66.62 113.45 12.41 o 5 7 0 1341.50 1358.54 65.31 o 6 7 0 4102.29 4183.29 94.54 o 7 7 0 815.88 791.14 46.68 o 8 7 0 25.36 24.38 14.80 o 9 7 0 298.15 397.34 52.17 o 10 7 0 749.14 863.90 76.24 o 0 8 0 25255.74 23903.34 579.34 o 1 8 0 527.14 603.44 24.24 o 2 8 0 414.65 366.83 29.56 o 3 8 0 3231.01 3235.93 58.43 o 4 8 0 7665.63 7585.08 100.74 o 5 8 0 110.26 69.47 42.74 o 6 8 0 445.80 490.05 52.87 o 7 8 0 498.97 419.17 47.33 o 8 8 0 2802.79 2806.12 130.29 o 9 8 0 39.95 50.23 33.43 o 1 9 0 9127.70 9079.77 134.07 o 2 9 0 20101.81 19862.13 197.77 o 3 9 0 7433.55 7666.39 103.52 o 4 9 0 560.81 614.64 45.06 o 5 9 0 1596.28 1588.43 206.80 o 6 9 0 1885.26 1844.27 80.74 o 7 9 0 1653.71 1598.27 210.36 o 8 9 0 15.54 8.86 19.60 o 9 9 0 305.53 390.85 95.70 o 0 10 0 47.67 42.97 31.28 o 1 10 0 11690.45 11022.57 198.61 o 2 10 0 932.22 951.07 36.36 o 3 10 0 6787.75 6753.49 98.38 o 4 10 0 569.13 630.39 46.77 o 5 10 0 1421.53 1510.77 70.29 o 6 10 0 150.03 174.65 32.86 o 7 10 0 961.82 880.82 66.15 o 8 10 0 28.11 30.16 23.90 o 9 10 0 892.25 882.24 74.95 o 1 11 0 69.46 114.87 17.33 o 2 11 0 10028.93 9961.38 167.91 o 3 11 0 5292.10 5351.74 139.93 o 4 11 0 0.79 1.62 14.04 o 5 11 0 2398.85 2229.83 86.56 o 6 11 0 1690.68 1758.28 82.68 o 7 11 0 1015.69 1178.79 111.38 o 8 11 0 58.95 70.69 28.84 o 9 11 0 421.88 364.15 71.75 o 0 12 0 2172.74 1994.49 64.03 o 1 12 0 211.63 232.10 18.72 o 2 12 0 789.99 767.27 42.81 o 3 12 0 848.55 819.15 35.77 o 4 12 0 3979.74 3783.35 110.64 o 5 12 0 23.53 21.68 21.07 o 6 12 0 239.51 230.13 39.93 o 7 12 0 4.01 -9.49 28.32 o 8 12 0 1512.92 1560.42 94.37 o 9 12 0 0.83 -17.22 23.73 o 1 13 0 1571.35 1561.50 50.85 o 2 13 0 7356.45 7217.05 112.83 o 3 13 0 2160.01 2107.17 118.63 o 4 13 0 405.64 413.65 43.79 o 5 13 0 1071.64 927.90 64.69 o 6 13 0 2713.48 2863.15 110.43 o 7 13 0 789.75 733.12 67.18 o 8 13 0 9.76 -12.15 20.75 o 0 14 0 62.86 77.67 34.40 o 1 14 0 2139.47 2063.57 50.41 o 2 14 0 7.99 2.28 10.33 o 3 14 0 4507.36 4328.35 156.96 o 4 14 0 105.38 98.54 31.81 o 5 14 0 2137.19 2054.79 90.51 o 6 14 0 281.69 277.58 44.80 o 7 14 0 711.55 727.47 68.92 o 8 14 0 10.55 10.49 23.77 o 1 15 0 1606.90 1529.12 45.10 o 2 15 0 3221.60 3013.66 74.61 o 3 15 0 2688.72 2371.03 89.72 o 4 15 0 179.64 196.44 35.04 o 5 15 0 2026.39 2126.13 94.48 o 6 15 0 601.64 598.83 61.40 o 7 15 0 117.40 166.11 38.76 o 8 15 0 56.31 22.42 28.85 o 0 16 0 1042.14 1087.55 56.80 o 1 16 0 0.98 14.38 10.65 o 2 16 0 738.02 695.15 34.50 o 3 16 0 440.80 362.53 48.86 o 4 16 0 2117.70 2146.53 92.14 o 5 16 0 13.05 17.45 21.96 o 6 16 0 1.04 -16.90 16.90 o 7 16 0 26.18 17.23 26.26 o 1 17 0 1.11 -8.41 8.41 o 2 17 0 2019.94 2036.05 67.88 o 3 17 0 1397.18 1445.26 74.58 o 4 17 0 8.74 32.50 22.05 o 5 17 0 125.64 130.95 37.48 o 6 17 0 633.28 653.37 66.02 o 7 17 0 271.54 249.18 47.99 o 0 18 0 29.30 12.87 17.33 o 1 18 0 2019.01 2109.28 58.76 o 2 18 0 27.24 22.19 14.94 o 3 18 0 1068.97 1083.11 70.85 o 4 18 0 72.59 60.30 26.19 o 5 18 0 536.93 521.29 59.85 o 6 18 0 22.16 21.39 27.05 o 1 19 0 1108.08 1088.97 45.88 o 2 19 0 716.94 728.56 47.96 o 3 19 0 657.43 659.59 57.46 o 4 19 0 9.01 8.97 21.48 o 5 19 0 934.19 927.02 75.43 o 6 19 0 219.28 181.48 41.73 o 0 20 0 1824.38 1840.35 83.23 o 1 20 0 18.03 9.22 16.33 o 2 20 0 32.84 67.51 21.16 o 3 20 0 1.48 21.99 17.16 o 4 20 0 1450.78 1310.32 85.55 o 5 20 0 13.93 7.38 25.98 o 1 21 0 10.50 34.76 19.42 o 2 21 0 340.77 390.70 41.26 o 3 21 0 512.52 579.65 49.23 o 4 21 0 14.05 -2.95 17.49 o 5 21 0 151.93 179.40 49.92 o 0 22 0 260.78 288.46 42.98 o 1 22 0 345.49 396.14 41.62 o 2 22 0 108.84 114.65 26.96 o 3 22 0 269.10 264.95 36.29 o 4 22 0 1.72 -17.82 18.67 o 1 23 0 290.89 278.31 37.85 o 2 23 0 116.44 112.13 28.19 o -9 0 1 1104.80 1061.36 102.51 o -7 0 1 2568.37 2546.93 79.93 o -5 0 1 3252.44 3305.65 62.55 o -3 0 1 10005.89 9740.90 111.88 o -1 0 1 13606.78 14234.19 200.96 o 1 0 1 13794.43 13786.56 206.71 o 3 0 1 9560.05 9100.70 127.41 o 5 0 1 2219.16 2096.38 49.65 o 7 0 1 652.66 660.74 47.83 o 9 0 1 247.76 286.77 61.91 o -10 1 1 30.11 -4.62 39.83 o -9 1 1 1164.70 1247.79 112.59 o -8 1 1 3029.43 3032.89 103.54 o -7 1 1 910.50 892.85 35.14 o -6 1 1 22.73 40.80 8.86 o -5 1 1 4380.13 4255.51 57.81 o -4 1 1 10447.30 10522.29 107.05 o -3 1 1 930.14 991.68 18.43 o -2 1 1 316.34 382.01 17.81 o -1 1 1 7881.26 7835.54 86.13 o 0 1 1 13198.92 13714.65 139.40 o 1 1 1 4118.21 4413.85 84.76 o 2 1 1 69.22 83.40 16.69 o 3 1 1 3985.87 3955.61 53.24 o 4 1 1 6347.74 6532.43 58.40 o 5 1 1 368.17 378.65 17.76 o 6 1 1 46.35 40.34 11.34 o 7 1 1 778.46 838.70 75.98 o 8 1 1 1495.64 1497.92 75.43 o 9 1 1 522.01 450.63 54.16 o 10 1 1 13.57 11.29 23.95 o -10 2 1 2248.96 2386.15 115.11 o -9 2 1 4.17 -8.51 33.43 o -8 2 1 22.23 6.66 14.86 o -7 2 1 292.08 312.22 26.83 o -6 2 1 11530.00 11679.74 113.97 o -5 2 1 227.73 249.90 13.87 o -4 2 1 111.42 127.48 9.45 o -3 2 1 3538.01 3787.71 41.53 o -2 2 1 40777.93 39867.38 244.92 o -1 2 1 870.93 857.71 15.28 o 0 2 1 166.89 160.40 28.20 o 1 2 1 463.73 456.46 23.34 o 2 2 1 29964.43 28936.55 221.43 o 3 2 1 3262.92 3351.91 55.16 o 4 2 1 499.27 543.58 15.49 o 5 2 1 21.30 15.59 5.86 o 6 2 1 5587.27 5505.44 95.86 o 7 2 1 17.30 29.17 13.06 o 8 2 1 90.11 55.21 31.32 o 9 2 1 2.76 8.65 16.59 o 10 2 1 1209.48 1111.75 82.86 o -10 3 1 6.01 -20.31 20.31 o -9 3 1 822.83 778.22 192.25 o -8 3 1 2822.51 2967.90 102.99 o -7 3 1 1477.94 1570.47 50.73 o -6 3 1 123.00 122.41 15.66 o -5 3 1 4308.56 4267.37 55.37 o -4 3 1 12693.96 12496.40 102.30 o -3 3 1 1661.21 1717.40 24.72 o -2 3 1 0.07 0.23 5.20 o -1 3 1 14490.40 14481.71 125.72 o 0 3 1 21472.97 22267.38 328.55 o 1 3 1 14999.79 15359.19 136.31 o 2 3 1 51.01 56.77 7.40 o 3 3 1 1917.39 1801.32 34.81 o 4 3 1 8464.87 8060.24 77.54 o 5 3 1 1410.56 1279.16 27.77 o 6 3 1 16.99 20.17 10.06 o 7 3 1 2673.65 2370.83 85.85 o 8 3 1 1939.65 1942.89 86.83 o 9 3 1 83.13 49.16 24.18 o 10 3 1 0.23 -8.65 21.32 o -10 4 1 1.91 39.17 22.49 o -9 4 1 494.96 387.14 47.86 o -8 4 1 18.38 23.41 19.88 o -7 4 1 1903.52 2024.94 52.87 o -6 4 1 10.74 1.33 7.58 o -5 4 1 14361.22 14212.48 142.70 o -4 4 1 799.71 771.95 18.94 o -3 4 1 17568.12 17649.82 199.24 o -2 4 1 1856.10 1844.67 38.38 o -1 4 1 2842.41 2847.01 46.32 o 0 4 1 187.36 161.36 13.75 o 1 4 1 2273.25 2219.64 37.90 o 2 4 1 1362.06 1350.56 31.42 o 3 4 1 7907.77 7717.77 83.70 o 4 4 1 122.09 141.50 13.66 o 5 4 1 7872.66 7485.21 94.78 o 6 4 1 125.09 100.92 18.80 o 7 4 1 875.45 945.49 48.10 o 8 4 1 76.34 51.79 18.07 o 9 4 1 388.04 415.74 52.63 o 10 4 1 0.19 -14.58 22.08 o -10 5 1 0.69 16.32 22.57 o -9 5 1 905.07 841.71 66.11 o -8 5 1 2154.91 2223.01 98.37 o -7 5 1 1138.51 1112.32 35.37 o -6 5 1 186.87 213.39 18.16 o -5 5 1 3816.98 4001.76 79.76 o -4 5 1 7822.21 7396.14 88.63 o -3 5 1 5463.90 5573.96 99.44 o -2 5 1 1157.70 1151.18 39.36 o -1 5 1 465.50 504.54 18.11 o 0 5 1 5587.31 5558.43 66.58 o 1 5 1 35.97 31.98 7.34 o 2 5 1 183.49 168.82 13.59 o 3 5 1 4460.71 4321.68 71.63 o 4 5 1 5113.64 5036.98 70.19 o 5 5 1 4152.23 4086.19 66.80 o 6 5 1 74.72 68.29 23.06 o 7 5 1 1458.02 1430.91 56.96 o 8 5 1 686.60 735.29 69.20 o 9 5 1 269.83 224.29 38.74 o 10 5 1 27.00 16.04 28.52 o -10 6 1 1310.37 1314.35 122.44 o -9 6 1 40.28 101.36 27.99 o -8 6 1 72.83 55.29 30.15 o -7 6 1 356.82 337.54 23.42 o -6 6 1 8429.03 8436.34 111.95 o -5 6 1 12.83 9.01 9.11 o -4 6 1 364.09 382.65 21.51 o -3 6 1 873.69 815.47 19.82 o -2 6 1 16001.72 15495.54 147.17 o -1 6 1 2.18 19.91 6.85 o 0 6 1 228.73 243.88 24.88 o 1 6 1 886.22 910.05 26.92 o 2 6 1 15698.70 15574.89 155.83 o 3 6 1 35.88 45.80 9.14 o 4 6 1 0.12 5.16 7.42 o 5 6 1 26.32 29.97 9.78 o 6 6 1 4006.47 3858.07 89.23 o 7 6 1 148.05 134.66 22.88 o 8 6 1 51.05 33.29 20.10 o 9 6 1 142.70 114.56 32.20 o 10 6 1 800.92 754.27 72.73 o -10 7 1 1.27 8.91 48.58 o -9 7 1 883.56 983.19 72.85 o -8 7 1 3335.14 3313.94 92.08 o -7 7 1 1117.63 1120.55 37.14 o -6 7 1 337.26 344.69 35.32 o -5 7 1 3591.53 3506.29 171.10 o -4 7 1 4181.77 4341.71 103.86 o -3 7 1 6808.75 7170.72 85.64 o -2 7 1 1451.73 1600.89 35.32 o -1 7 1 1849.51 1734.66 38.35 o 0 7 1 24305.28 23989.40 228.82 o 1 7 1 1873.17 1861.27 41.13 o 2 7 1 439.95 468.20 22.47 o 3 7 1 6455.32 6609.30 92.70 o 4 7 1 3508.95 3510.54 66.72 o 5 7 1 1108.29 1226.43 61.26 o 6 7 1 39.98 21.53 13.81 o 7 7 1 449.11 474.73 39.80 o 8 7 1 2189.44 2152.26 77.00 o 9 7 1 324.79 249.44 56.97 o -9 8 1 869.67 931.55 72.08 o -8 8 1 140.39 112.65 24.16 o -7 8 1 2268.83 2386.09 106.44 o -6 8 1 55.29 41.09 31.85 o -5 8 1 2064.47 1990.99 75.89 o -4 8 1 35.46 33.89 16.16 o -3 8 1 7998.60 7513.89 202.79 o -2 8 1 753.56 763.91 41.44 o -1 8 1 8425.19 8029.01 150.98 o 0 8 1 22.01 12.40 6.29 o 1 8 1 6903.10 6743.83 90.76 o 2 8 1 5.92 5.52 6.96 o 3 8 1 4433.74 4250.23 73.33 o 4 8 1 24.64 26.49 9.89 o 5 8 1 2784.50 2701.06 91.25 o 6 8 1 1.80 12.16 15.46 o 7 8 1 565.91 526.71 91.00 o 8 8 1 21.06 42.01 41.77 o 9 8 1 731.84 721.92 67.92 o -9 9 1 393.27 446.81 78.52 o -8 9 1 680.16 692.19 61.59 o -7 9 1 1110.66 1312.34 73.75 o -6 9 1 162.97 183.82 32.29 o -5 9 1 1424.07 1445.66 67.29 o -4 9 1 3344.99 3229.17 94.22 o -3 9 1 3374.97 3322.76 82.86 o -2 9 1 221.92 196.08 16.60 o -1 9 1 8147.16 8031.19 103.68 o 0 9 1 15551.20 15630.81 141.35 o 1 9 1 4191.66 4150.46 70.55 o 2 9 1 162.14 143.96 16.45 o 3 9 1 2125.41 2037.03 50.40 o 4 9 1 912.09 845.65 34.12 o 5 9 1 1343.36 1414.83 67.02 o 6 9 1 249.74 228.65 36.77 o 7 9 1 600.25 635.83 58.62 o 8 9 1 450.39 475.85 56.26 o 9 9 1 523.58 542.70 63.22 o -9 10 1 0.27 21.76 21.57 o -8 10 1 118.22 197.69 37.97 o -7 10 1 0.01 -10.73 17.57 o -6 10 1 3205.11 3456.63 112.80 o -5 10 1 15.60 0.49 13.87 o -4 10 1 11.99 23.94 15.34 o -3 10 1 427.49 475.39 23.94 o -2 10 1 9745.43 9410.98 142.19 o -1 10 1 5.25 6.75 9.59 o 0 10 1 1.13 -5.08 5.08 o 1 10 1 987.36 963.34 34.20 o 2 10 1 7193.12 7289.43 105.87 o 3 10 1 357.82 392.86 36.29 o 4 10 1 60.33 77.66 20.79 o 5 10 1 9.53 20.67 15.78 o 6 10 1 3101.10 3580.05 117.88 o 7 10 1 39.18 46.37 33.71 o 8 10 1 3.45 3.41 21.55 o 9 10 1 8.46 19.40 30.10 o -9 11 1 347.78 370.23 54.35 o -8 11 1 1238.78 1187.39 80.51 o -7 11 1 448.98 513.66 54.88 o -6 11 1 24.14 21.45 19.08 o -5 11 1 1179.17 1267.03 65.27 o -4 11 1 6193.86 5860.91 137.16 o -3 11 1 1647.37 1714.26 99.81 o -2 11 1 368.68 398.20 24.97 o -1 11 1 2328.49 2289.96 52.90 o 0 11 1 6993.83 7168.28 90.54 o 1 11 1 2210.12 2152.09 72.38 o 2 11 1 2073.71 2035.13 53.26 o 3 11 1 653.23 581.46 30.71 o 4 11 1 4585.72 4373.14 117.93 o 5 11 1 947.84 913.25 61.78 o 6 11 1 4.08 16.84 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