#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/76/2207699.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_2207699_Fobs loop_ _publ_author_name 'Zhao, Hui' 'Huo, Li-Hua' 'Gao, Shan' 'Zhao, Jing-Gui' _publ_section_title ; Bis(\m-3-carboxylatophenoxyacetato)bis[aquabis(1H-benzimidazole)cadmium(II)] dihydrate ; _journal_coeditor_code WW6441 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2686 _journal_page_last m2688 _journal_volume 61 _journal_year 2005 _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 114.740 _cell_angle_gamma 90.000 _cell_length_a 15.7437 _cell_length_b 10.9565 _cell_length_c 15.0942 _exptl_crystal_F_000 1168.00 _reflns_d_resolution_high 0.7703 _[local]_cod_data_source_file ww6441Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' c in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 281.91 _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 1684.91 1504.11 15.31 o 4 0 0 21052.62 19974.74 35.61 o 5 0 0 4907.96 4244.78 26.19 o 6 0 0 119.24 30.39 29.86 o 7 0 0 190.49 234.72 81.59 o 8 0 0 23.20 51.96 41.23 o 9 0 0 6564.94 6855.51 342.20 o 10 0 0 4840.27 5128.45 156.11 o 11 0 0 933.70 1024.36 74.52 o 12 0 0 137.05 120.96 37.56 o 13 0 0 1807.60 1829.69 44.64 o 14 0 0 4552.55 4581.30 60.36 o 15 0 0 1353.04 1246.08 46.47 o 16 0 0 162.29 209.54 66.61 o 17 0 0 41.34 111.57 73.27 o 18 0 0 357.83 340.01 50.02 o 2 1 0 19860.46 23654.07 263.34 o 3 1 0 10767.19 12659.10 101.91 o 4 1 0 2695.83 2554.51 21.42 o 5 1 0 4056.08 4286.41 57.02 o 6 1 0 19138.27 20475.27 235.50 o 7 1 0 14720.30 15206.88 198.17 o 8 1 0 9586.75 9743.45 119.69 o 9 1 0 1673.96 1636.64 26.00 o 10 1 0 220.91 270.25 24.47 o 11 1 0 4911.31 5046.95 56.57 o 12 1 0 4102.28 4196.02 37.59 o 13 1 0 484.10 531.52 27.93 o 14 1 0 138.54 198.14 32.46 o 15 1 0 721.72 714.42 32.69 o 16 1 0 1339.09 1289.30 48.31 o 17 1 0 824.87 824.95 46.11 o 18 1 0 238.81 357.88 35.21 o 0 2 0 19133.94 17303.09 293.49 o 1 2 0 15675.95 13847.31 161.23 o 2 2 0 19209.18 18209.71 103.73 o 3 2 0 1479.53 1645.57 37.50 o 4 2 0 6231.38 6236.28 80.28 o 5 2 0 9791.34 10105.94 69.18 o 6 2 0 11661.25 12204.21 82.22 o 7 2 0 1222.79 1486.48 18.30 o 8 2 0 1193.17 941.67 19.70 o 9 2 0 6301.54 6202.83 45.79 o 10 2 0 6301.41 6296.38 116.09 o 11 2 0 1953.39 1974.27 39.30 o 12 2 0 792.39 816.55 36.05 o 13 2 0 729.27 688.81 48.79 o 14 2 0 911.20 883.90 34.82 o 15 2 0 1575.54 1506.54 35.21 o 16 2 0 203.52 199.02 28.85 o 17 2 0 141.74 153.28 50.38 o 18 2 0 428.03 446.02 35.31 o 1 3 0 29501.71 31443.90 303.54 o 2 3 0 16751.28 17846.84 235.57 o 3 3 0 3003.52 3026.68 92.15 o 4 3 0 6529.90 6837.43 56.72 o 5 3 0 3165.94 3203.87 67.91 o 6 3 0 8867.21 8673.11 140.24 o 7 3 0 10463.20 10064.96 154.74 o 8 3 0 6950.47 6986.09 65.11 o 9 3 0 1778.10 1806.06 26.54 o 10 3 0 260.24 304.62 19.81 o 11 3 0 2189.07 2212.50 36.38 o 12 3 0 1323.33 1315.06 28.67 o 13 3 0 507.56 615.91 24.21 o 14 3 0 5.48 24.47 25.12 o 15 3 0 193.79 227.42 30.59 o 16 3 0 436.14 465.29 42.50 o 17 3 0 729.64 711.01 31.91 o 0 4 0 14436.84 14209.77 98.25 o 1 4 0 11767.63 11605.52 101.32 o 2 4 0 3791.81 4024.77 40.96 o 3 4 0 1321.29 1514.64 36.73 o 4 4 0 1175.50 1129.61 25.29 o 5 4 0 5856.40 5807.43 54.53 o 6 4 0 2038.94 2081.06 28.48 o 7 4 0 463.48 481.71 18.81 o 8 4 0 1426.59 1394.19 32.11 o 9 4 0 651.22 730.11 54.30 o 10 4 0 768.19 770.71 31.61 o 11 4 0 37.78 25.85 38.22 o 12 4 0 141.30 127.46 36.15 o 13 4 0 362.64 359.08 29.05 o 14 4 0 1002.39 935.57 31.96 o 15 4 0 410.26 390.79 43.50 o 16 4 0 2.67 -22.90 44.42 o 17 4 0 4.85 17.29 41.52 o 1 5 0 2239.38 2372.98 45.20 o 2 5 0 4510.34 4607.17 42.67 o 3 5 0 402.98 438.96 23.21 o 4 5 0 3.49 1.84 18.25 o 5 5 0 1032.83 1051.99 36.84 o 6 5 0 1283.24 1272.60 28.61 o 7 5 0 1462.34 1391.95 25.41 o 8 5 0 246.85 301.67 19.95 o 9 5 0 103.01 80.73 22.71 o 10 5 0 124.82 148.21 39.42 o 11 5 0 870.88 882.69 26.93 o 12 5 0 109.45 120.60 30.16 o 13 5 0 35.57 3.73 34.65 o 14 5 0 0.22 42.09 29.19 o 15 5 0 142.12 177.38 33.89 o 16 5 0 276.73 250.21 33.58 o 17 5 0 17.63 96.74 37.76 o 0 6 0 244.51 275.38 40.48 o 1 6 0 232.76 227.88 18.22 o 2 6 0 477.84 471.01 28.66 o 3 6 0 5056.27 5271.51 58.40 o 4 6 0 2473.06 2558.80 31.03 o 5 6 0 1869.06 1889.65 46.34 o 6 6 0 0.37 27.98 15.58 o 7 6 0 241.33 271.59 18.64 o 8 6 0 296.54 299.23 19.83 o 9 6 0 2.13 14.44 20.43 o 10 6 0 392.90 429.52 29.84 o 11 6 0 23.88 29.49 24.81 o 12 6 0 173.97 182.40 25.96 o 13 6 0 171.90 183.32 25.55 o 14 6 0 0.09 -23.21 39.72 o 15 6 0 10.69 67.62 31.32 o 16 6 0 27.38 85.55 32.82 o 1 7 0 449.20 426.99 21.48 o 2 7 0 7.40 73.78 22.04 o 3 7 0 130.71 101.77 33.65 o 4 7 0 13.56 0.83 26.68 o 5 7 0 240.05 224.98 20.39 o 6 7 0 111.12 168.23 20.36 o 7 7 0 145.57 172.43 19.57 o 8 7 0 201.36 206.99 29.62 o 9 7 0 17.82 30.52 30.94 o 10 7 0 141.13 122.56 40.73 o 11 7 0 12.44 14.99 22.09 o 12 7 0 71.68 80.17 30.26 o 13 7 0 0.07 22.77 24.04 o 14 7 0 25.33 46.76 31.99 o 15 7 0 13.94 37.80 29.71 o 16 7 0 0.09 54.27 73.34 o 0 8 0 273.33 359.95 32.64 o 1 8 0 43.37 58.92 20.55 o 2 8 0 289.20 409.71 22.86 o 3 8 0 70.23 119.75 21.82 o 4 8 0 408.85 388.13 29.85 o 5 8 0 614.18 631.20 26.61 o 6 8 0 526.49 515.19 27.73 o 7 8 0 59.57 73.90 25.35 o 8 8 0 143.99 214.82 26.32 o 9 8 0 426.10 464.04 47.74 o 10 8 0 6.70 41.44 21.98 o 11 8 0 196.29 269.57 23.60 o 12 8 0 13.05 51.93 25.55 o 13 8 0 11.78 65.33 27.61 o 14 8 0 12.14 44.19 29.76 o 15 8 0 42.13 83.50 27.58 o 1 9 0 20.53 -4.29 28.57 o 2 9 0 1374.51 1313.88 27.11 o 3 9 0 501.89 429.99 25.54 o 4 9 0 18.28 16.98 27.49 o 5 9 0 4.51 48.75 26.94 o 6 9 0 333.11 312.26 49.63 o 7 9 0 715.06 671.87 27.24 o 8 9 0 778.84 787.46 50.27 o 9 9 0 8.72 11.31 27.19 o 10 9 0 45.89 39.00 26.33 o 11 9 0 117.62 162.62 28.57 o 12 9 0 253.37 189.52 24.88 o 13 9 0 84.89 96.46 27.43 o 14 9 0 14.44 41.97 26.18 o 0 10 0 1544.67 1583.26 38.52 o 1 10 0 577.18 578.04 50.42 o 2 10 0 86.60 105.87 26.33 o 3 10 0 70.29 80.39 25.11 o 4 10 0 871.36 858.85 30.40 o 5 10 0 978.51 992.45 40.50 o 6 10 0 170.27 206.70 29.37 o 7 10 0 30.91 68.52 34.82 o 8 10 0 24.47 31.85 28.02 o 9 10 0 382.32 344.11 28.88 o 10 10 0 247.11 212.32 28.54 o 11 10 0 188.88 177.64 26.71 o 12 10 0 0.19 9.44 26.94 o 13 10 0 65.87 76.54 26.66 o 1 11 0 759.77 759.22 29.61 o 2 11 0 934.80 914.05 27.95 o 3 11 0 301.71 264.13 29.80 o 4 11 0 15.28 53.66 36.75 o 5 11 0 37.29 3.30 37.86 o 6 11 0 70.35 56.65 47.47 o 7 11 0 158.53 177.57 37.33 o 8 11 0 403.55 369.17 27.42 o 9 11 0 42.51 58.67 36.36 o 10 11 0 20.64 64.58 31.44 o 11 11 0 186.22 196.97 32.19 o 0 12 0 301.05 365.03 41.35 o 1 12 0 477.81 522.35 31.75 o 2 12 0 150.55 147.10 31.03 o 3 12 0 41.74 36.48 28.31 o 4 12 0 228.08 297.70 39.93 o 5 12 0 337.26 286.29 46.11 o 6 12 0 330.91 315.01 34.17 o 7 12 0 109.78 139.00 41.82 o 8 12 0 43.40 43.80 28.14 o 9 12 0 332.95 349.09 33.99 o 1 13 0 46.76 128.28 30.93 o 2 13 0 149.55 166.37 31.27 o 3 13 0 217.58 271.75 35.11 o 4 13 0 118.89 152.01 34.15 o 5 13 0 34.08 99.41 40.80 o 6 13 0 233.46 280.74 48.39 o 7 13 0 296.19 269.96 36.65 o 0 14 0 188.07 240.44 96.12 o 1 14 0 176.43 202.53 50.48 o 2 14 0 19.88 68.94 41.82 o -18 1 1 0.03 76.94 35.73 o -17 1 1 160.38 174.56 34.31 o -16 1 1 106.68 114.66 33.21 o -15 1 1 177.69 236.01 31.88 o -14 1 1 1.60 33.80 29.16 o -13 1 1 576.67 604.07 36.54 o -12 1 1 113.34 54.90 36.53 o -11 1 1 356.46 375.70 27.46 o -10 1 1 9.06 31.66 26.44 o -9 1 1 24.63 33.60 20.55 o -8 1 1 856.63 867.30 20.25 o -7 1 1 198.16 249.92 26.20 o -6 1 1 221.10 276.99 15.93 o -5 1 1 642.44 647.80 59.37 o -4 1 1 191.42 147.49 14.75 o -3 1 1 2833.22 2164.91 19.59 o -2 1 1 2920.79 2203.81 37.57 o 1 1 1 24.37 11.86 3.56 o 2 1 1 555.10 499.42 7.29 o 3 1 1 17664.05 18496.96 343.70 o 4 1 1 4421.56 4854.62 94.87 o 5 1 1 4976.48 5925.73 101.07 o 6 1 1 342.47 490.07 27.52 o 7 1 1 5137.93 5167.50 80.04 o 8 1 1 493.61 511.68 19.35 o 9 1 1 111.85 190.31 21.09 o 10 1 1 775.12 846.73 38.70 o 11 1 1 80.15 57.30 35.41 o 12 1 1 52.25 96.57 39.42 o 13 1 1 729.28 789.83 31.85 o 14 1 1 586.41 578.29 48.57 o 15 1 1 100.69 127.72 33.40 o 16 1 1 169.05 198.78 29.96 o 17 1 1 82.69 74.27 36.79 o -18 2 1 79.93 167.21 32.47 o -17 2 1 24.40 34.47 32.08 o -16 2 1 18.80 29.86 32.68 o -15 2 1 348.67 366.19 35.57 o -14 2 1 631.84 680.19 32.39 o -13 2 1 233.34 237.88 33.05 o -12 2 1 222.67 267.48 27.06 o -11 2 1 416.24 376.62 25.38 o -10 2 1 437.28 450.95 37.76 o -9 2 1 951.99 916.62 37.13 o -8 2 1 1255.77 1239.74 20.79 o -7 2 1 112.68 154.27 22.46 o -6 2 1 132.70 163.13 13.09 o -5 2 1 8512.13 8936.20 70.19 o -4 2 1 1372.93 1562.38 48.19 o -3 2 1 5734.66 6142.97 32.66 o -2 2 1 1143.99 1151.71 11.55 o -1 2 1 357.31 276.90 10.64 o 0 2 1 3937.42 4757.77 80.81 o 1 2 1 14990.95 17449.96 232.61 o 2 2 1 3.86 37.60 11.76 o 3 2 1 1723.03 1945.54 23.02 o 4 2 1 635.14 702.61 12.83 o 5 2 1 11436.23 12151.45 145.17 o 6 2 1 1263.92 1284.73 17.08 o 7 2 1 563.58 712.07 18.86 o 8 2 1 89.48 97.69 21.40 o 9 2 1 2185.76 2168.06 22.89 o 10 2 1 637.40 661.98 27.69 o 11 2 1 490.44 554.66 34.25 o 12 2 1 164.64 159.76 24.46 o 13 2 1 240.45 210.53 26.08 o 14 2 1 79.73 80.04 29.11 o 15 2 1 460.60 467.48 35.47 o 16 2 1 249.21 277.97 27.86 o 17 2 1 0.11 53.69 36.58 o -18 3 1 20.06 28.73 35.38 o -17 3 1 627.12 577.21 30.25 o -16 3 1 388.71 455.24 44.77 o -15 3 1 90.56 85.46 27.96 o -14 3 1 0.44 44.00 26.00 o -13 3 1 199.74 266.97 26.78 o -12 3 1 484.23 490.66 27.59 o -11 3 1 1797.09 1801.53 31.29 o -10 3 1 296.02 316.10 19.47 o -9 3 1 20.10 27.94 21.35 o -8 3 1 1159.57 1185.91 23.76 o -7 3 1 2069.46 1911.37 19.61 o -6 3 1 10508.22 10110.38 73.07 o -5 3 1 11288.14 11543.42 34.01 o -4 3 1 2238.89 2354.19 30.53 o -3 3 1 23583.50 24732.80 292.39 o -2 3 1 79471.86 85390.71 1207.84 o -1 3 1 6.67 63.44 15.13 o 0 3 1 12943.29 13906.36 175.30 o 1 3 1 21689.48 21656.32 172.09 o 2 3 1 64.92 182.03 43.51 o 3 3 1 5323.01 4881.83 24.76 o 4 3 1 5181.16 4707.04 68.89 o 5 3 1 1035.35 961.37 38.41 o 6 3 1 803.99 822.96 28.98 o 7 3 1 3683.66 3830.80 65.95 o 8 3 1 3981.32 4334.56 61.80 o 9 3 1 2138.40 2403.06 53.51 o 10 3 1 7.04 12.61 19.23 o 11 3 1 291.21 315.44 26.18 o 12 3 1 1972.72 1908.36 33.75 o 13 3 1 755.85 789.27 29.89 o 14 3 1 7.89 22.69 31.20 o 15 3 1 10.15 20.28 27.45 o 16 3 1 75.48 50.40 39.34 o 17 3 1 310.76 369.37 29.91 o -18 4 1 282.64 247.14 44.95 o -17 4 1 87.23 124.93 49.28 o -16 4 1 86.02 137.02 33.84 o -15 4 1 77.09 142.44 32.20 o -14 4 1 1352.46 1436.97 32.36 o -13 4 1 1456.74 1430.81 56.96 o -12 4 1 877.87 895.98 39.84 o -11 4 1 952.69 844.06 42.18 o -10 4 1 5645.32 5372.20 69.94 o -9 4 1 2947.37 2652.27 65.86 o -8 4 1 3444.44 3336.58 27.04 o -7 4 1 29.36 73.74 27.16 o -6 4 1 3105.35 3117.66 33.17 o -5 4 1 6020.76 6225.29 42.82 o -4 4 1 14256.83 14639.54 106.08 o -3 4 1 27573.92 30167.12 356.08 o -2 4 1 1205.60 1150.93 24.59 o -1 4 1 3910.79 3825.24 51.80 o 0 4 1 2625.49 2588.85 43.93 o 1 4 1 1292.15 1256.48 31.66 o 2 4 1 594.67 637.18 28.36 o 3 4 1 2052.86 2022.19 16.76 o 4 4 1 8032.13 8012.83 64.85 o 5 4 1 409.18 354.31 12.18 o 6 4 1 4338.13 4189.64 44.10 o 7 4 1 321.68 350.28 39.78 o 8 4 1 236.61 299.38 44.24 o 9 4 1 2546.42 2512.23 28.27 o 10 4 1 4569.13 4478.95 34.53 o 11 4 1 1078.46 1075.74 34.73 o 12 4 1 95.16 37.73 36.77 o 13 4 1 138.77 127.91 34.96 o 14 4 1 790.72 834.10 36.46 o 15 4 1 369.35 358.35 32.28 o 16 4 1 48.43 71.68 37.70 o 17 4 1 6.18 40.84 36.67 o -17 5 1 281.55 336.93 50.43 o -16 5 1 704.66 618.78 43.38 o -15 5 1 845.58 873.37 34.69 o -14 5 1 36.18 50.79 29.35 o -13 5 1 241.12 294.10 35.79 o -12 5 1 2530.61 2514.21 108.70 o -11 5 1 5767.57 6503.12 387.13 o -10 5 1 506.35 488.64 28.97 o -9 5 1 58.12 86.10 25.80 o -8 5 1 2444.23 2510.77 26.86 o -7 5 1 3493.18 3630.32 81.49 o -6 5 1 3571.80 3789.82 28.17 o -5 5 1 100.02 134.31 14.51 o -4 5 1 2458.32 2532.22 18.76 o -3 5 1 3335.77 3289.82 54.18 o -2 5 1 12187.43 11478.39 160.58 o -1 5 1 5717.72 5510.63 128.46 o 0 5 1 1062.79 992.09 20.11 o 1 5 1 13401.71 13795.25 70.69 o 2 5 1 11299.11 11575.16 158.01 o 3 5 1 6151.86 5822.92 97.10 o 4 5 1 9760.78 9608.63 132.83 o 5 5 1 2823.92 3017.63 37.56 o 6 5 1 839.27 830.76 29.82 o 7 5 1 2156.49 2024.33 74.32 o 8 5 1 4423.19 4437.41 34.19 o 9 5 1 1897.85 2144.49 133.68 o 10 5 1 223.13 186.77 25.03 o 11 5 1 703.70 704.16 34.67 o 12 5 1 2603.68 2515.28 70.06 o 13 5 1 1360.54 1289.53 60.09 o 14 5 1 158.96 230.31 39.89 o 15 5 1 68.89 92.59 31.41 o 16 5 1 467.09 462.44 34.24 o -17 6 1 118.35 93.92 35.02 o -16 6 1 9.93 45.18 32.45 o -15 6 1 410.47 478.80 49.58 o -14 6 1 2081.69 2009.69 91.15 o -13 6 1 1557.60 1579.78 42.56 o -12 6 1 257.05 302.27 25.53 o -11 6 1 257.75 265.55 22.77 o -10 6 1 2681.96 2644.90 64.18 o -9 6 1 3440.58 3368.15 73.84 o -8 6 1 1570.59 1535.06 47.23 o -7 6 1 166.20 181.32 16.12 o -6 6 1 1575.23 1517.97 29.16 o -5 6 1 5919.52 5690.15 103.22 o -4 6 1 3862.95 3626.40 34.60 o -3 6 1 8986.53 8815.04 144.00 o -2 6 1 751.60 753.43 19.14 o -1 6 1 2853.34 2792.01 19.66 o 0 6 1 10166.29 10002.98 104.10 o 1 6 1 3709.79 3552.47 25.79 o 2 6 1 1250.06 1241.16 25.25 o 3 6 1 993.49 1072.85 25.13 o 4 6 1 2510.46 2435.70 51.01 o 5 6 1 5407.76 5279.37 43.01 o 6 6 1 2473.89 2322.06 35.56 o 7 6 1 450.73 442.78 20.87 o 8 6 1 308.61 324.69 20.15 o 9 6 1 4727.69 4642.02 71.49 o 10 6 1 2511.52 2551.83 43.74 o 11 6 1 612.91 613.45 27.77 o 12 6 1 184.07 207.07 22.66 o 13 6 1 243.16 236.04 24.53 o 14 6 1 1002.72 940.81 27.59 o 15 6 1 569.82 613.26 57.40 o 16 6 1 224.97 282.09 30.37 o -16 7 1 402.91 428.60 63.81 o -15 7 1 211.17 223.82 27.75 o -14 7 1 119.73 136.07 25.91 o -13 7 1 111.61 167.85 37.08 o -12 7 1 1192.97 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