#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/81/2218162.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_2218162_Fobs loop_ _publ_author_name 'Song, Wen-Dong' 'Ji, Li-Li' 'Huang, Xiang-Hu' _publ_section_title ; Aquabis(1H-imidazole-\kN^3^)bis(4-methylbenzoato-\k^2^O,O')cadmium(II) ; _journal_coeditor_code HY2128 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m714 _journal_page_last m715 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 91.396 _cell_angle_beta 97.765 _cell_angle_gamma 98.304 _cell_length_a 6.1355 _cell_length_b 12.4338 _cell_length_c 15.4771 _exptl_crystal_F_000 544.00 _reflns_d_resolution_high 0.7965 _[local]_cod_data_source_file hy2128Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 11 in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 265.24 _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 0 220.09 234.16 8.35 o 2 0 0 1782.46 1826.36 37.26 o 3 0 0 7693.29 8122.71 179.61 o 4 0 0 155.06 168.88 4.40 o 5 0 0 1409.21 1358.24 32.65 o 6 0 0 687.91 690.85 22.96 o 7 0 0 18.49 22.43 3.80 o -7 1 0 84.23 86.71 6.50 o -6 1 0 1054.80 1002.49 31.37 o -5 1 0 1027.24 1018.70 34.95 o -4 1 0 20.95 26.87 1.66 o -3 1 0 2830.10 2966.54 73.39 o -2 1 0 6450.65 6447.74 137.70 o -1 1 0 3020.42 3092.12 102.14 o 0 1 0 13157.57 8126.40 843.22 o 1 1 0 9919.49 10030.10 271.90 o 2 1 0 2079.57 2180.83 69.95 o 3 1 0 2233.90 2237.20 45.10 o 4 1 0 277.78 296.18 8.12 o 5 1 0 938.85 909.67 22.84 o 6 1 0 509.44 509.99 18.19 o 7 1 0 5.06 4.93 3.20 o -7 2 0 65.98 61.76 5.52 o -6 2 0 909.14 875.83 27.90 o -5 2 0 1069.21 1020.89 49.46 o -4 2 0 23.24 28.26 1.89 o -3 2 0 11505.09 12161.69 541.03 o -2 2 0 1840.37 1821.89 40.90 o -1 2 0 1921.98 2044.03 51.66 o 0 2 0 10667.71 10174.76 764.93 o 1 2 0 972.46 981.22 30.03 o 2 2 0 4595.69 4726.79 118.78 o 3 2 0 1681.51 1616.63 32.41 o 4 2 0 55.83 57.78 2.42 o 5 2 0 2054.82 2140.41 50.06 o 6 2 0 343.43 367.15 14.36 o 7 2 0 1.35 3.52 3.35 o -7 3 0 89.18 78.63 8.17 o -6 3 0 402.24 399.77 14.74 o -5 3 0 1449.31 1384.88 51.85 o -4 3 0 0.88 6.64 1.85 o -3 3 0 4033.52 4133.29 104.21 o -2 3 0 6854.65 7104.41 214.37 o -1 3 0 811.29 783.86 23.91 o 0 3 0 5.97 6.72 1.80 o 1 3 0 29.50 31.06 2.84 o 2 3 0 1355.42 1339.34 29.64 o 3 3 0 2808.76 2787.88 55.14 o 4 3 0 415.78 453.89 9.87 o 5 3 0 406.40 389.87 10.19 o 6 3 0 607.89 554.62 24.40 o 7 3 0 2.43 1.23 3.63 o -7 4 0 117.36 109.31 13.14 o -6 4 0 26.37 28.10 4.38 o -5 4 0 1174.24 1213.54 71.70 o -4 4 0 70.02 75.29 5.20 o -3 4 0 2078.32 2108.44 44.77 o -2 4 0 4953.89 5139.09 107.69 o -1 4 0 389.19 403.76 9.07 o 0 4 0 146.75 201.70 7.23 o 1 4 0 318.90 301.99 7.84 o 2 4 0 5715.41 5651.10 177.60 o 3 4 0 2177.01 2039.14 69.37 o 4 4 0 594.51 579.52 12.27 o 5 4 0 742.32 751.20 16.71 o 6 4 0 320.22 344.51 17.51 o 7 4 0 8.32 4.01 4.07 o -7 5 0 42.95 40.30 8.93 o -6 5 0 31.40 35.98 8.73 o -5 5 0 911.11 975.97 26.15 o -4 5 0 0.08 0.09 2.26 o -3 5 0 1435.40 1542.72 29.93 o -2 5 0 3086.50 3212.84 61.33 o -1 5 0 1857.00 2042.36 42.61 o 0 5 0 1059.95 968.91 28.05 o 1 5 0 3183.60 3420.26 75.12 o 2 5 0 1042.63 1006.24 23.34 o 3 5 0 2437.80 2480.70 62.96 o 4 5 0 784.26 772.92 25.12 o 5 5 0 372.34 354.61 19.66 o 6 5 0 131.78 126.11 9.60 o -7 6 0 88.62 85.82 7.60 o -6 6 0 46.53 56.57 3.78 o -5 6 0 1574.20 1602.43 41.92 o -4 6 0 2.30 10.10 4.94 o -3 6 0 868.89 803.65 21.77 o -2 6 0 3425.64 3594.05 68.46 o -1 6 0 0.09 1.55 0.72 o 0 6 0 9489.96 8836.90 284.82 o 1 6 0 333.44 284.60 7.58 o 2 6 0 294.74 314.89 9.30 o 3 6 0 2471.89 2424.92 54.71 o 4 6 0 77.03 73.34 5.76 o 5 6 0 260.66 268.14 10.94 o 6 6 0 142.16 135.81 10.28 o -7 7 0 90.87 91.44 5.45 o -6 7 0 303.03 298.55 13.32 o -5 7 0 775.71 822.79 27.16 o -4 7 0 8.00 6.79 2.25 o -3 7 0 773.30 722.22 17.19 o -2 7 0 947.99 894.84 19.17 o -1 7 0 110.38 110.58 3.40 o 0 7 0 2275.53 2135.17 44.02 o 1 7 0 2022.44 2022.74 45.44 o 2 7 0 8.43 11.68 1.55 o 3 7 0 1390.95 1363.21 48.68 o 4 7 0 37.30 34.59 3.70 o 5 7 0 150.78 150.64 8.42 o 6 7 0 159.85 179.47 12.37 o -7 8 0 109.17 105.30 11.54 o -6 8 0 502.11 497.28 18.01 o -5 8 0 1050.97 1016.21 39.40 o -4 8 0 443.66 468.42 14.01 o -3 8 0 3065.45 3076.85 68.32 o -2 8 0 258.29 240.64 5.80 o -1 8 0 6.28 5.79 1.02 o 0 8 0 2758.87 2750.83 66.84 o 1 8 0 612.15 604.39 16.57 o 2 8 0 171.83 163.94 6.50 o 3 8 0 562.11 562.06 16.93 o 4 8 0 9.13 12.46 3.33 o 5 8 0 216.17 235.35 10.56 o -6 9 0 132.37 111.69 6.49 o -5 9 0 758.72 741.77 44.60 o -4 9 0 400.70 439.91 15.91 o -3 9 0 383.97 388.72 10.40 o -2 9 0 896.36 869.99 18.92 o -1 9 0 2.35 3.05 0.88 o 0 9 0 1447.71 1421.30 32.66 o 1 9 0 72.70 67.71 3.21 o 2 9 0 1.57 2.47 1.70 o 3 9 0 514.48 538.89 16.62 o 4 9 0 42.18 45.36 11.57 o 5 9 0 18.60 22.11 5.08 o -6 10 0 175.01 173.76 8.67 o -5 10 0 451.24 447.33 16.81 o -4 10 0 241.36 252.52 10.64 o -3 10 0 712.33 687.12 17.26 o -2 10 0 978.66 1010.67 23.97 o -1 10 0 0.74 0.05 0.99 o 0 10 0 1638.86 1632.97 37.47 o 1 10 0 1490.75 1393.10 39.08 o 2 10 0 702.43 684.66 20.06 o 3 10 0 299.51 314.54 14.83 o 4 10 0 214.59 239.41 12.85 o 5 10 0 52.59 48.13 5.35 o -6 11 0 60.43 60.90 7.14 o -5 11 0 447.70 454.15 17.36 o -4 11 0 70.32 70.20 4.96 o -3 11 0 433.82 444.44 12.21 o -2 11 0 706.23 760.24 21.27 o -1 11 0 199.76 208.87 8.42 o 0 11 0 1028.85 995.76 27.25 o 1 11 0 586.54 608.90 18.06 o 2 11 0 4.30 9.82 3.41 o 3 11 0 575.11 524.65 26.25 o 4 11 0 328.27 323.77 28.32 o -5 12 0 429.06 411.05 16.30 o -4 12 0 4.74 1.95 1.94 o -3 12 0 201.17 200.19 7.67 o -2 12 0 1958.92 1919.82 62.96 o -1 12 0 148.06 151.29 12.20 o 0 12 0 236.05 238.04 9.97 o 1 12 0 785.62 792.26 22.98 o 2 12 0 42.17 37.86 12.99 o 3 12 0 233.89 244.91 13.14 o -5 13 0 300.92 316.10 11.86 o -4 13 0 12.55 8.56 2.38 o -3 13 0 177.47 177.13 13.32 o -2 13 0 855.55 875.57 32.67 o -1 13 0 47.29 45.19 7.29 o 0 13 0 272.48 251.75 12.56 o 1 13 0 360.23 352.37 16.21 o 2 13 0 0.57 3.39 3.08 o 3 13 0 210.36 221.95 12.75 o -4 14 0 89.51 96.79 6.74 o -3 14 0 143.49 154.41 9.69 o -2 14 0 328.17 324.67 20.94 o -1 14 0 24.52 19.40 5.61 o 0 14 0 131.84 120.42 11.58 o 1 14 0 122.10 124.44 8.88 o 2 14 0 0.90 6.77 3.68 o -2 15 0 203.96 227.26 17.07 o -1 15 0 32.08 25.77 6.84 o 0 15 0 157.20 147.95 13.99 o -1 -15 1 108.62 138.06 13.53 o 0 -15 1 211.71 220.92 17.50 o 1 -15 1 347.41 339.56 22.46 o 2 -15 1 0.02 -0.21 3.59 o -2 -14 1 232.10 217.99 12.53 o -1 -14 1 47.25 44.08 5.54 o 0 -14 1 230.87 227.82 16.99 o 1 -14 1 397.00 372.40 23.29 o 2 -14 1 13.10 12.17 4.85 o 4 -14 1 178.56 189.60 16.61 o -3 -13 1 14.01 6.14 4.24 o -2 -13 1 367.35 371.96 17.53 o -1 -13 1 65.79 57.70 5.95 o 0 -13 1 212.68 202.41 10.92 o 1 -13 1 786.72 833.92 43.10 o 2 -13 1 11.65 11.37 4.50 o 3 -13 1 424.87 429.98 27.50 o 4 -13 1 373.12 391.37 13.46 o 5 -13 1 0.90 0.91 2.09 o -4 -12 1 219.55 251.49 14.05 o -3 -12 1 34.50 34.67 5.37 o -2 -12 1 599.67 593.55 24.30 o -1 -12 1 174.53 183.96 7.74 o 0 -12 1 159.72 163.43 7.78 o 1 -12 1 1041.32 1055.48 38.01 o 2 -12 1 40.98 39.21 4.67 o 3 -12 1 624.79 638.72 16.66 o 4 -12 1 543.36 519.88 16.51 o 5 -12 1 1.11 0.03 2.11 o -4 -11 1 136.94 134.39 15.65 o -3 -11 1 30.37 33.62 4.92 o -2 -11 1 1287.93 1256.67 38.93 o -1 -11 1 157.09 165.76 7.04 o 0 -11 1 394.99 409.88 17.07 o 1 -11 1 2014.48 2124.03 59.09 o 2 -11 1 1.76 7.13 1.62 o 3 -11 1 603.93 642.76 16.50 o 4 -11 1 735.21 686.55 23.94 o 5 -11 1 9.48 8.90 5.18 o 6 -11 1 316.17 328.03 13.91 o -5 -10 1 290.74 309.44 15.85 o -4 -10 1 196.72 187.68 10.97 o -3 -10 1 9.05 12.85 3.31 o -2 -10 1 1751.12 1773.41 46.27 o -1 -10 1 804.26 779.20 21.91 o 0 -10 1 504.02 496.18 37.40 o 1 -10 1 1246.38 1230.46 35.66 o 2 -10 1 42.86 40.51 3.08 o 3 -10 1 564.29 559.54 14.32 o 4 -10 1 782.01 801.37 30.27 o 5 -10 1 21.46 26.16 3.33 o 6 -10 1 322.08 326.24 13.59 o -5 -9 1 150.43 151.95 9.83 o -4 -9 1 241.95 232.02 15.72 o -3 -9 1 194.27 177.56 8.40 o -2 -9 1 541.96 525.13 18.27 o -1 -9 1 690.62 654.64 18.62 o 0 -9 1 983.21 957.31 36.72 o 1 -9 1 718.34 725.62 19.21 o 2 -9 1 14.78 13.51 1.53 o 3 -9 1 738.96 737.67 17.97 o 4 -9 1 168.39 180.70 8.15 o 5 -9 1 16.79 21.24 5.63 o 6 -9 1 238.39 240.55 10.53 o -5 -8 1 292.40 286.43 23.30 o -4 -8 1 513.20 504.06 38.39 o -3 -8 1 34.62 34.35 3.25 o -2 -8 1 1346.78 1294.92 34.41 o -1 -8 1 161.93 165.13 5.28 o 0 -8 1 922.57 898.46 23.10 o 1 -8 1 775.75 770.47 15.03 o 2 -8 1 287.19 287.64 7.90 o 3 -8 1 985.66 965.82 26.34 o 4 -8 1 788.03 818.92 22.81 o 5 -8 1 65.48 68.25 4.59 o 6 -8 1 305.42 318.57 12.74 o 7 -8 1 112.88 106.80 9.12 o -6 -7 1 26.16 30.53 6.03 o -5 -7 1 55.54 55.08 13.44 o -4 -7 1 881.44 899.13 44.64 o -3 -7 1 0.02 -1.10 1.27 o -2 -7 1 970.27 960.13 25.97 o -1 -7 1 288.60 292.35 7.94 o 0 -7 1 169.89 160.57 5.33 o 1 -7 1 1231.46 1253.24 24.29 o 2 -7 1 339.18 348.60 7.68 o 3 -7 1 298.13 317.21 10.33 o 4 -7 1 974.27 1006.01 27.33 o 5 -7 1 47.94 57.67 5.90 o 6 -7 1 336.81 358.67 13.65 o 7 -7 1 152.95 156.72 9.71 o -6 -6 1 12.74 7.12 5.51 o -5 -6 1 312.49 304.12 13.99 o -4 -6 1 823.81 801.27 22.82 o -3 -6 1 212.09 190.62 7.13 o -2 -6 1 1245.85 1174.89 27.13 o -1 -6 1 328.13 299.87 7.94 o 0 -6 1 1367.52 1441.99 35.46 o 1 -6 1 3016.92 2924.43 59.94 o 2 -6 1 986.69 1001.14 24.03 o 3 -6 1 962.87 1053.85 24.26 o 4 -6 1 772.46 810.16 22.15 o 5 -6 1 152.58 155.78 5.90 o 6 -6 1 471.96 490.68 14.82 o 7 -6 1 92.46 31.16 7.95 o -6 -5 1 31.78 31.61 5.49 o -5 -5 1 445.43 442.57 12.02 o -4 -5 1 2442.16 2481.91 55.16 o -3 -5 1 119.90 123.62 4.63 o -2 -5 1 1705.83 1643.32 36.46 o -1 -5 1 3316.29 3449.17 128.48 o 0 -5 1 39.61 60.75 3.37 o 1 -5 1 5975.47 6013.56 112.70 o 2 -5 1 378.40 359.92 8.30 o 3 -5 1 798.89 814.64 18.81 o 4 -5 1 1809.95 1916.49 49.38 o 5 -5 1 13.43 8.71 2.75 o 6 -5 1 166.92 188.48 6.80 o 7 -5 1 206.41 200.70 18.32 o -7 -4 1 289.75 286.30 16.50 o -6 -4 1 50.42 52.15 6.84 o -5 -4 1 1045.35 1055.23 24.73 o -4 -4 1 438.71 441.61 11.72 o -3 -4 1 113.03 136.92 4.11 o -2 -4 1 4622.38 4541.76 88.97 o -1 -4 1 1089.38 1075.66 24.26 o 0 -4 1 1.35 1.97 1.15 o 1 -4 1 4786.08 4815.52 101.13 o 2 -4 1 1463.96 1515.53 39.09 o 3 -4 1 783.76 801.02 17.54 o 4 -4 1 2154.90 2302.72 58.71 o 5 -4 1 4.95 11.12 3.04 o 6 -4 1 346.78 336.14 16.09 o 7 -4 1 171.85 151.93 20.39 o -7 -3 1 401.06 383.59 19.67 o -6 -3 1 21.41 21.48 3.87 o -5 -3 1 957.20 962.04 19.46 o -4 -3 1 1017.41 1045.61 20.50 o -3 -3 1 2.15 7.73 3.05 o -2 -3 1 1611.87 1417.64 31.81 o -1 -3 1 3633.47 3400.52 181.70 o 0 -3 1 375.22 390.01 15.33 o 1 -3 1 3295.06 3302.09 83.40 o 2 -3 1 352.43 321.67 8.97 o 3 -3 1 869.46 902.81 27.15 o 4 -3 1 1009.55 986.01 30.21 o 5 -3 1 194.38 184.51 12.00 o 6 -3 1 290.59 271.26 13.76 o 7 -3 1 378.57 376.20 18.49 o -7 -2 1 371.39 390.19 19.60 o -6 -2 1 505.32 485.33 15.60 o -5 -2 1 810.64 852.15 17.37 o -4 -2 1 911.97 939.73 18.44 o -3 -2 1 509.97 477.75 10.56 o -2 -2 1 6015.02 5903.95 167.13 o -1 -2 1 7905.78 8277.35 481.10 o 0 -2 1 840.49 842.43 57.72 o 1 -2 1 7064.45 7266.85 259.67 o 2 -2 1 2525.57 2729.73 77.84 o 3 -2 1 906.65 962.70 24.42 o 4 -2 1 1767.47 1760.08 44.59 o 5 -2 1 399.43 362.32 16.45 o 6 -2 1 154.83 141.82 7.54 o 7 -2 1 530.28 552.27 20.03 o -7 -1 1 315.02 339.63 17.50 o -6 -1 1 37.58 35.37 4.10 o -5 -1 1 3.40 4.08 1.38 o -4 -1 1 1710.56 1679.15 31.53 o -3 -1 1 409.17 415.92 8.62 o -2 -1 1 3683.73 3860.52 99.41 o -1 -1 1 8772.81 8465.32 223.92 o 0 -1 1 3.06 1.33 1.17 o 1 -1 1 21230.92 19711.81 952.83 o 2 -1 1 2396.48 2617.14 56.37 o 3 -1 1 1.35 0.90 2.06 o 4 -1 1 2210.19 2234.87 55.61 o 5 -1 1 656.47 694.51 22.27 o 6 -1 1 141.48 133.25 8.96 o 7 -1 1 481.00 500.25 18.63 o -7 0 1 325.18 327.31 13.59 o -6 0 1 221.03 214.49 9.60 o -5 0 1 686.78 709.06 16.08 o -4 0 1 1739.89 1803.63 37.06 o -3 0 1 108.24 119.67 3.34 o -2 0 1 2008.33 2061.77 39.78 o -1 0 1 16453.90 14144.17 433.25 o 0 0 1 225.62 166.12 10.02 o 1 0 1 8169.36 8879.48 302.45 o 2 0 1 2135.09 2289.78 58.54 o 3 0 1 17.13 12.18 1.36 o 4 0 1 2265.27 2251.33 42.64 o 5 0 1 809.21 774.54 21.76 o 6 0 1 393.20 365.35 22.90 o 7 0 1 432.38 498.71 20.17 o -7 1 1 303.32 310.79 14.04 o -6 1 1 223.82 226.71 9.80 o -5 1 1 462.47 509.62 13.69 o -4 1 1 3975.54 4176.73 88.16 o -3 1 1 1.48 1.12 0.83 o -2 1 1 3390.97 3533.84 72.22 o -1 1 1 8174.78 9145.95 200.94 o 0 1 1 0.77 1.07 0.28 o 1 1 1 3849.41 4035.67 104.22 o 2 1 1 5789.75 6368.95 140.48 o 3 1 1 176.62 203.56 7.56 o 4 1 1 1761.71 1804.87 33.71 o 5 1 1 327.93 336.83 11.26 o 6 1 1 24.85 34.96 4.24 o 7 1 1 363.67 357.71 14.75 o -7 2 1 295.54 284.31 17.33 o -6 2 1 100.04 81.15 11.66 o -5 2 1 332.05 330.47 11.93 o -4 2 1 4171.95 4319.27 92.56 o -3 2 1 66.14 59.79 2.75 o -2 2 1 1434.10 1457.62 36.99 o -1 2 1 71.78 81.04 2.71 o 0 2 1 9.53 15.89 1.30 o 1 2 1 6.16 13.58 1.86 o 2 2 1 1795.05 1731.39 39.28 o 3 2 1 77.45 79.43 2.81 o 4 2 1 2534.18 2513.82 51.22 o 5 2 1 134.18 142.99 6.02 o 6 2 1 280.48 278.52 11.89 o 7 2 1 179.80 208.31 10.65 o -7 3 1 325.02 319.37 23.92 o -6 3 1 175.66 189.65 8.67 o -5 3 1 47.36 44.21 3.63 o -4 3 1 1291.80 1306.38 29.23 o -3 3 1 1313.88 1487.07 38.44 o -2 3 1 1065.44 1094.89 28.16 o -1 3 1 304.73 292.77 8.15 o 0 3 1 50.34 59.18 2.09 o 1 3 1 13.34 19.55 1.46 o 2 3 1 2713.44 2547.28 57.37 o 3 3 1 0.16 1.70 0.85 o 4 3 1 1401.96 1358.95 26.11 o 5 3 1 791.36 826.74 21.30 o 6 3 1 150.09 166.09 7.62 o 7 3 1 262.98 261.83 15.40 o -7 4 1 145.90 87.92 11.75 o -6 4 1 514.53 483.80 20.77 o -5 4 1 0.70 0.57 2.02 o -4 4 1 474.29 474.90 13.00 o -3 4 1 832.67 831.04 41.82 o -2 4 1 719.68 703.60 15.44 o -1 4 1 608.82 596.78 15.02 o 0 4 1 531.75 529.62 14.17 o 1 4 1 1344.97 1277.05 28.72 o 2 4 1 2498.57 2436.05 69.85 o 3 4 1 1.37 0.62 0.86 o 4 4 1 492.96 498.93 11.97 o 5 4 1 460.04 457.02 14.53 o 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