#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2206793.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_2206793_Fobs loop_ _publ_author_name 'Zhao, Xiao-Jun' 'Jiang, Xiu-Juan' 'Du, Miao' _publ_section_title ; Triaquabis(4-carboxy-1H-imidazole-5-carboxylato)cadmium(II) monohydrate: a three-dimensional hydrogen-bonded network ; _journal_coeditor_code SJ6130 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1746 _journal_page_last m1748 _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 97.771 _cell_angle_gamma 90.000 _cell_length_a 6.8945 _cell_length_b 17.4319 _cell_length_c 13.8726 _exptl_crystal_F_000 984.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file sj6130Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 586.54 _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 24939.57 31682.46 628.89 o 2 0 0 24412.41 29744.02 570.09 o 3 0 0 12887.82 14943.16 403.54 o 4 0 0 315.89 315.04 18.28 o 5 0 0 6441.84 7114.01 198.99 o 6 0 0 332.95 365.25 17.08 o 7 0 0 3361.71 3639.54 111.81 o 8 0 0 224.70 158.45 23.85 o 1 1 0 39879.11 46178.50 730.39 o 2 1 0 145.14 155.74 6.06 o 3 1 0 1250.78 1403.37 21.98 o 4 1 0 5871.60 6611.00 107.99 o 5 1 0 14.01 3.40 6.18 o 6 1 0 6276.16 6704.58 134.52 o 7 1 0 662.46 630.16 24.35 o 8 1 0 1141.07 1143.14 50.08 o 0 2 0 2066.09 1999.79 36.13 o 1 2 0 355.11 361.87 6.50 o 2 2 0 430.62 547.07 13.73 o 3 2 0 13297.13 14944.63 205.82 o 4 2 0 1793.35 2204.61 33.76 o 5 2 0 5149.25 5567.03 92.68 o 6 2 0 118.60 134.87 14.71 o 7 2 0 2064.37 2066.07 56.83 o 8 2 0 889.87 887.70 31.94 o 1 3 0 21184.78 21803.09 298.47 o 2 3 0 14403.20 16184.52 222.26 o 3 3 0 13623.02 16285.58 224.15 o 4 3 0 10834.49 12394.56 182.39 o 5 3 0 772.39 898.75 20.96 o 6 3 0 2716.98 3081.43 66.88 o 7 3 0 83.10 76.69 12.85 o 8 3 0 258.14 314.78 29.41 o 0 4 0 10006.72 9551.13 153.11 o 1 4 0 5.34 7.61 2.11 o 2 4 0 12898.16 14404.78 240.68 o 3 4 0 12905.13 15179.57 209.49 o 4 4 0 275.21 279.97 9.52 o 5 4 0 3476.24 3888.34 66.75 o 6 4 0 392.46 419.17 25.70 o 7 4 0 1924.37 2078.78 51.79 o 1 5 0 29847.31 30047.61 410.94 o 2 5 0 14068.14 15208.61 208.99 o 3 5 0 16.26 13.17 3.57 o 4 5 0 3645.09 4069.05 59.27 o 5 5 0 2226.27 2478.67 45.30 o 6 5 0 4914.30 4941.20 102.39 o 7 5 0 1086.10 1008.60 33.38 o 0 6 0 57289.28 53719.12 855.89 o 1 6 0 2112.12 2105.54 44.71 o 2 6 0 5080.54 4990.99 70.24 o 3 6 0 695.21 631.97 14.58 o 4 6 0 279.94 325.13 19.18 o 5 6 0 1622.38 1589.02 31.85 o 6 6 0 44.56 34.27 11.57 o 7 6 0 2413.87 2330.04 73.53 o 1 7 0 14693.70 14552.13 179.63 o 2 7 0 2985.09 3004.69 63.26 o 3 7 0 757.71 784.98 17.29 o 4 7 0 679.90 688.27 21.70 o 5 7 0 106.94 110.98 9.57 o 6 7 0 2337.81 2312.79 53.96 o 7 7 0 80.67 52.11 14.83 o 0 8 0 6230.43 6167.57 101.04 o 1 8 0 238.53 244.26 9.83 o 2 8 0 1074.65 978.71 20.52 o 3 8 0 4834.46 5183.19 74.04 o 4 8 0 422.90 434.53 14.21 o 5 8 0 2443.31 2383.22 53.68 o 6 8 0 340.38 353.22 21.33 o 7 8 0 504.54 399.30 29.68 o 1 9 0 3719.20 3907.25 60.46 o 2 9 0 2033.94 1931.80 39.97 o 3 9 0 2796.34 3055.13 53.35 o 4 9 0 2973.46 3111.45 126.65 o 5 9 0 247.60 237.05 14.58 o 6 9 0 411.72 412.10 19.92 o 7 9 0 19.46 3.18 18.02 o 0 10 0 6596.63 6364.14 105.17 o 1 10 0 823.56 937.48 15.69 o 2 10 0 1259.25 1218.43 19.25 o 3 10 0 3988.80 3975.56 67.93 o 4 10 0 1942.79 1837.86 35.95 o 5 10 0 1718.86 1707.01 42.34 o 6 10 0 6.71 5.03 15.37 o 7 10 0 304.71 274.24 27.56 o 1 11 0 2534.61 2484.22 34.39 o 2 11 0 2720.43 2756.86 37.83 o 3 11 0 77.19 95.35 7.72 o 4 11 0 940.17 908.23 22.93 o 5 11 0 179.48 193.00 39.08 o 6 11 0 3.39 -7.42 15.90 o 0 12 0 1628.10 1591.66 31.48 o 1 12 0 162.30 161.46 7.01 o 2 12 0 115.11 98.07 7.43 o 3 12 0 5.14 -0.87 6.54 o 4 12 0 0.06 -6.45 7.32 o 5 12 0 22.79 17.65 10.00 o 6 12 0 109.87 97.36 16.20 o 1 13 0 423.60 387.21 12.48 o 2 13 0 41.10 47.94 7.06 o 3 13 0 207.02 203.29 10.16 o 4 13 0 47.65 32.55 8.54 o 5 13 0 16.39 17.27 14.57 o 6 13 0 294.80 243.85 20.31 o 0 14 0 231.02 213.15 14.71 o 1 14 0 141.17 143.56 7.66 o 2 14 0 10.37 12.46 7.14 o 3 14 0 435.59 439.60 13.97 o 4 14 0 168.56 138.76 10.77 o 5 14 0 31.54 20.98 18.02 o 1 15 0 330.12 338.15 12.04 o 2 15 0 387.29 418.42 13.56 o 3 15 0 365.01 335.70 20.16 o 4 15 0 22.40 21.68 13.04 o 5 15 0 175.88 129.94 17.18 o 0 16 0 127.30 96.17 12.62 o 1 16 0 952.62 923.07 20.97 o 2 16 0 213.36 209.03 13.76 o 3 16 0 140.00 110.88 15.87 o 4 16 0 77.75 44.89 14.56 o 5 16 0 191.54 177.08 22.65 o 1 17 0 539.18 552.10 18.96 o 2 17 0 85.98 58.83 9.71 o 3 17 0 17.31 3.56 11.23 o 4 17 0 117.20 143.18 17.84 o 0 18 0 0.98 -1.06 16.43 o 1 18 0 43.63 50.31 10.95 o 2 18 0 1.16 -1.46 9.55 o 3 18 0 301.60 305.41 17.19 o 4 18 0 11.52 7.22 15.71 o 1 19 0 263.03 292.65 15.82 o 2 19 0 45.16 68.84 15.81 o 3 19 0 254.54 278.55 17.80 o 0 20 0 987.41 980.63 46.63 o 1 20 0 0.81 20.14 14.43 o 2 20 0 982.66 1119.50 38.43 o -8 1 1 264.20 291.45 19.30 o -7 1 1 17.06 4.06 10.77 o -6 1 1 578.70 620.33 18.38 o -5 1 1 1393.63 1508.04 29.66 o -4 1 1 371.99 411.58 12.11 o -3 1 1 59.77 81.09 4.77 o -2 1 1 1386.56 1528.78 39.83 o -1 1 1 188.63 214.08 4.97 o 0 1 1 486.40 467.27 32.59 o 1 1 1 66.49 61.91 3.67 o 2 1 1 497.40 435.82 8.72 o 3 1 1 8694.07 10439.48 143.71 o 4 1 1 1203.23 1432.30 23.65 o 5 1 1 21.94 19.48 7.00 o 6 1 1 503.38 516.92 28.09 o 7 1 1 69.29 51.54 12.18 o 8 1 1 137.43 122.54 31.66 o -8 2 1 14.99 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3439.96 75.12 o -4 4 1 948.36 950.03 25.43 o -3 4 1 2200.15 2384.70 35.17 o -2 4 1 4831.29 5312.40 78.74 o -1 4 1 1692.82 1763.28 30.77 o 0 4 1 7241.58 6702.13 125.63 o 1 4 1 64.90 61.73 3.03 o 2 4 1 137.06 105.92 4.24 o 3 4 1 1007.06 1054.98 21.88 o 4 4 1 545.32 563.40 14.15 o 5 4 1 616.99 673.00 32.41 o 6 4 1 170.88 172.12 14.41 o 7 4 1 1580.04 1617.37 43.97 o -7 5 1 198.26 210.83 19.74 o -6 5 1 329.05 359.01 17.21 o -5 5 1 1836.80 1973.73 62.39 o -4 5 1 2040.27 2123.22 38.47 o -3 5 1 5284.10 5717.15 80.45 o -2 5 1 602.20 685.31 15.15 o -1 5 1 8971.16 8740.68 194.16 o 0 5 1 412.60 385.29 8.14 o 1 5 1 7263.21 7657.51 106.12 o 2 5 1 11630.21 12293.92 169.53 o 3 5 1 275.75 376.72 9.77 o 4 5 1 1894.05 2097.23 33.96 o 5 5 1 12.91 20.23 8.66 o 6 5 1 2360.02 2373.03 55.26 o 7 5 1 188.45 200.55 27.69 o -7 6 1 1721.68 1652.84 61.21 o -6 6 1 1850.59 1882.54 45.34 o -5 6 1 397.28 401.56 13.68 o -4 6 1 3740.23 4129.55 69.86 o -3 6 1 311.04 313.33 8.43 o -2 6 1 19.50 22.44 4.51 o -1 6 1 634.61 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