#------------------------------------------------------------------------------ #$Date: 2009-12-10 09:06:56 +0200 (Thu, 10 Dec 2009) $ #$Revision: 927 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2224085.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_2224085_Fobs loop_ _publ_author_name 'H\"okelek, Tuncer' 'Y\?ilmaz, Filiz' 'Tercan, Bar\?i\,s' 'G\"urgen, Ferdi' 'Necefo\(glu, Hacali' _publ_section_title ; Aquabis(4-formylbenzoato-\k^2^O^1^,O^1'^)bis(isonicotinamide-\kN^1^)cadmium(II) monohydrate ; _journal_coeditor_code XU2635 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1416 _journal_page_last m1417 _journal_volume 65 _journal_year 2009 _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 93.203 _cell_angle_gamma 90.000 _cell_length_a 9.3357 _cell_length_b 19.0501 _cell_length_c 16.3743 _exptl_crystal_F_000 1400.00 _reflns_d_resolution_high 0.7467 _[local]_cod_data_source_file xu2635Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ser3 in P 1 21/c 1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 469.43 _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 0 146.69 160.46 3.45 o 2 0 0 1685.74 1595.29 56.12 o 3 0 0 48.43 62.15 4.51 o 4 0 0 51630.54 51807.14 843.15 o 5 0 0 5714.66 5591.77 116.23 o 6 0 0 7261.31 7087.42 140.29 o 7 0 0 9.25 7.49 6.34 o 8 0 0 23886.11 23613.63 601.91 o 9 0 0 5.07 20.21 8.84 o 10 0 0 5912.71 6090.08 241.67 o 11 0 0 327.37 301.50 28.93 o 12 0 0 4934.40 4761.14 150.46 o 1 1 0 4953.37 5087.54 133.05 o 2 1 0 156.14 175.35 4.45 o 3 1 0 4218.98 4206.35 65.04 o 4 1 0 1954.63 2006.64 31.20 o 5 1 0 8705.01 8538.47 75.78 o 6 1 0 104.08 99.30 6.34 o 7 1 0 3843.76 3768.40 57.27 o 8 1 0 924.90 857.89 18.68 o 9 1 0 703.37 736.11 18.01 o 10 1 0 756.80 716.97 22.15 o 11 1 0 929.64 933.86 32.11 o 12 1 0 319.30 301.96 32.13 o 0 2 0 282.57 377.15 9.89 o 1 2 0 226.87 281.38 3.09 o 2 2 0 13548.88 14311.27 359.32 o 3 2 0 27.12 33.30 2.92 o 4 2 0 19963.11 22209.19 225.36 o 5 2 0 206.86 226.47 7.72 o 6 2 0 578.80 663.70 13.19 o 7 2 0 4.56 -1.05 4.63 o 8 2 0 831.14 852.02 17.78 o 9 2 0 454.16 453.88 14.92 o 10 2 0 414.47 424.19 17.60 o 11 2 0 43.82 19.80 12.02 o 12 2 0 661.61 693.82 43.38 o 1 3 0 135615.80 133923.45 1137.46 o 2 3 0 0.05 3.54 1.85 o 3 3 0 3546.91 3648.68 72.00 o 4 3 0 113.61 153.35 7.82 o 5 3 0 5883.33 5441.23 79.22 o 6 3 0 635.44 597.51 12.51 o 7 3 0 2906.64 2736.84 39.64 o 8 3 0 1.79 3.89 5.09 o 9 3 0 8382.32 8395.60 178.82 o 10 3 0 2.86 7.75 7.61 o 11 3 0 6252.88 6099.67 77.24 o 12 3 0 489.94 481.88 38.61 o 0 4 0 7986.85 8719.75 127.32 o 1 4 0 870.50 1075.75 14.83 o 2 4 0 52984.16 54047.84 367.18 o 3 4 0 267.18 288.67 6.35 o 4 4 0 36077.88 38998.69 471.00 o 5 4 0 1.36 8.01 3.35 o 6 4 0 2525.35 2441.83 44.55 o 7 4 0 202.18 214.69 9.30 o 8 4 0 4488.19 4496.62 73.56 o 9 4 0 213.59 201.39 11.18 o 10 4 0 736.76 754.02 27.69 o 11 4 0 216.72 228.47 19.53 o 12 4 0 3546.60 3579.13 136.02 o 1 5 0 1.19 29.54 4.41 o 2 5 0 475.53 515.75 6.01 o 3 5 0 14170.44 15271.23 173.61 o 4 5 0 79.62 81.09 4.77 o 5 5 0 5162.07 6397.21 108.93 o 6 5 0 7.31 3.29 4.36 o 7 5 0 1426.28 1503.67 24.70 o 8 5 0 372.01 357.78 12.70 o 9 5 0 89.93 76.27 8.58 o 10 5 0 4.61 -5.56 9.07 o 11 5 0 1.07 13.42 14.64 o 0 6 0 2829.25 3143.57 24.29 o 1 6 0 22.49 10.99 2.74 o 2 6 0 10000.57 9496.87 147.03 o 3 6 0 58.38 56.67 3.96 o 4 6 0 244.71 338.07 8.38 o 5 6 0 186.59 191.67 9.47 o 6 6 0 1224.82 1119.34 18.00 o 7 6 0 117.44 109.59 9.03 o 8 6 0 621.02 651.19 17.12 o 9 6 0 1.28 2.44 6.74 o 10 6 0 2635.36 2473.29 107.46 o 11 6 0 388.33 363.36 32.74 o 1 7 0 42385.04 43014.58 983.64 o 2 7 0 75.63 87.73 6.10 o 3 7 0 64491.84 68814.13 780.37 o 4 7 0 70.76 76.29 4.72 o 5 7 0 5986.88 6089.66 75.01 o 6 7 0 67.34 64.34 6.41 o 7 7 0 10733.20 10816.72 184.48 o 8 7 0 110.32 119.01 14.26 o 9 7 0 5021.22 4636.10 130.90 o 10 7 0 194.99 164.22 19.13 o 11 7 0 5848.70 5507.75 110.17 o 0 8 0 341.48 474.43 13.03 o 1 8 0 291.27 348.01 12.28 o 2 8 0 11044.78 11347.80 144.37 o 3 8 0 4.12 2.78 2.30 o 4 8 0 11564.52 11908.79 199.46 o 5 8 0 21.82 9.18 4.68 o 6 8 0 264.87 230.02 9.91 o 7 8 0 34.80 34.82 7.73 o 8 8 0 811.88 902.42 28.97 o 9 8 0 398.80 373.13 50.86 o 10 8 0 1064.36 1028.22 39.23 o 11 8 0 11.35 7.48 14.57 o 1 9 0 5870.24 5451.28 123.35 o 2 9 0 170.62 152.88 8.42 o 3 9 0 2581.64 2726.59 33.68 o 4 9 0 20.75 22.51 4.04 o 5 9 0 75.83 145.55 12.50 o 6 9 0 607.45 575.96 18.29 o 7 9 0 4148.20 4241.16 70.23 o 8 9 0 2.26 4.03 9.65 o 9 9 0 1.58 11.72 15.62 o 10 9 0 304.14 289.27 23.80 o 11 9 0 744.18 691.94 43.35 o 0 10 0 49178.79 52168.45 1550.94 o 1 10 0 122.24 110.89 3.30 o 2 10 0 24037.91 25060.10 633.27 o 3 10 0 843.56 776.85 17.55 o 4 10 0 6473.22 6476.61 97.67 o 5 10 0 147.71 154.16 7.98 o 6 10 0 4362.91 4506.43 49.34 o 7 10 0 440.72 440.77 18.56 o 8 10 0 9129.57 8942.00 155.81 o 9 10 0 386.43 347.74 31.26 o 10 10 0 3235.67 3101.34 140.45 o 11 10 0 332.68 338.61 33.49 o 1 11 0 14513.14 14223.05 279.25 o 2 11 0 88.15 82.75 8.40 o 3 11 0 7926.22 7701.61 93.66 o 4 11 0 648.73 612.37 18.33 o 5 11 0 8107.68 7993.13 69.80 o 6 11 0 10.25 14.23 7.63 o 7 11 0 1677.07 1805.01 34.91 o 8 11 0 378.52 390.11 24.18 o 9 11 0 1866.55 1885.31 62.97 o 10 11 0 154.61 130.57 25.72 o 11 11 0 657.84 602.44 57.78 o 0 12 0 2205.06 2674.87 95.12 o 1 12 0 69.35 79.85 4.83 o 2 12 0 1.87 10.75 6.02 o 3 12 0 58.26 53.82 7.82 o 4 12 0 333.69 342.89 14.95 o 5 12 0 7.67 -3.57 7.80 o 6 12 0 1556.89 1436.30 30.27 o 7 12 0 5.08 -5.76 8.99 o 8 12 0 143.96 131.70 17.82 o 9 12 0 13.39 0.34 20.16 o 10 12 0 11.28 1.05 16.88 o 11 12 0 1.45 6.02 21.67 o 1 13 0 5436.89 5791.03 121.15 o 2 13 0 129.71 127.36 10.43 o 3 13 0 4864.34 4780.72 88.32 o 4 13 0 48.66 55.06 9.14 o 5 13 0 1399.07 1411.52 29.36 o 6 13 0 81.03 77.40 11.05 o 7 13 0 300.12 328.26 18.06 o 8 13 0 56.46 55.58 14.85 o 9 13 0 4540.27 4296.54 263.60 o 10 13 0 188.96 193.76 30.41 o 0 14 0 17503.85 19199.68 847.40 o 1 14 0 120.26 158.43 8.56 o 2 14 0 8905.37 8532.86 210.83 o 3 14 0 303.91 273.45 13.61 o 4 14 0 13845.33 14009.63 197.59 o 5 14 0 152.13 164.08 15.57 o 6 14 0 2499.82 2538.81 41.32 o 7 14 0 510.47 514.31 21.95 o 8 14 0 3210.65 3187.14 65.76 o 9 14 0 185.48 182.97 24.54 o 10 14 0 2683.10 2826.36 84.44 o 1 15 0 4310.35 4393.96 167.67 o 2 15 0 32.22 14.36 7.18 o 3 15 0 3102.10 2957.46 83.92 o 4 15 0 60.79 32.70 10.51 o 5 15 0 2951.66 2909.01 80.50 o 6 15 0 143.40 115.48 13.24 o 7 15 0 2257.77 2254.31 54.46 o 8 15 0 142.76 133.61 20.16 o 9 15 0 245.31 276.53 26.23 o 0 16 0 5733.80 5837.83 133.01 o 1 16 0 256.32 221.80 25.11 o 2 16 0 124.62 144.54 10.65 o 3 16 0 21.34 26.39 9.99 o 4 16 0 4832.96 4890.80 76.34 o 5 16 0 79.47 53.34 11.13 o 6 16 0 72.73 60.26 11.34 o 7 16 0 1.58 1.77 17.30 o 8 16 0 1411.77 1415.82 47.45 o 9 16 0 148.80 196.31 43.58 o 1 17 0 7743.48 7301.61 341.54 o 2 17 0 9.82 2.66 16.89 o 3 17 0 7071.76 6953.18 278.11 o 4 17 0 68.42 80.38 11.39 o 5 17 0 4551.41 4516.96 122.67 o 6 17 0 12.19 7.66 9.80 o 7 17 0 3065.71 3057.09 65.87 o 8 17 0 185.04 190.26 23.38 o 9 17 0 2044.77 2133.78 61.76 o 0 18 0 447.00 509.76 51.16 o 1 18 0 7.06 23.39 19.99 o 2 18 0 5133.14 4730.03 92.13 o 3 18 0 9.47 2.83 17.58 o 4 18 0 2221.55 2139.32 50.20 o 5 18 0 286.44 289.17 17.98 o 6 18 0 3401.35 3324.29 77.41 o 7 18 0 4.64 -9.10 14.49 o 8 18 0 638.31 640.04 36.90 o 1 19 0 60.48 80.87 28.59 o 2 19 0 242.56 247.68 29.75 o 3 19 0 0.66 12.25 18.17 o 4 19 0 4.00 25.28 19.66 o 5 19 0 29.05 -4.87 17.78 o 6 19 0 10.40 6.29 14.10 o 7 19 0 91.48 97.98 19.65 o 8 19 0 231.38 212.93 26.53 o 0 20 0 5972.37 5385.25 146.85 o 1 20 0 7.00 -0.54 19.33 o 2 20 0 2908.08 2799.64 77.66 o 3 20 0 13.07 -8.39 19.56 o 4 20 0 1909.48 1883.90 66.59 o 5 20 0 13.76 25.21 21.10 o 6 20 0 1963.95 1900.05 74.33 o 7 20 0 32.69 32.96 28.29 o 1 21 0 2920.07 2732.57 78.08 o 2 21 0 0.59 13.38 20.84 o 3 21 0 2318.23 2336.36 75.53 o 4 21 0 302.84 302.95 50.55 o 5 21 0 1438.37 1408.58 63.14 o 6 21 0 25.90 10.43 30.69 o 7 21 0 2725.10 2667.29 86.18 o 0 22 0 1123.32 950.30 72.82 o 1 22 0 59.65 104.86 26.29 o 2 22 0 601.00 582.66 47.24 o 3 22 0 3.40 14.31 22.84 o 4 22 0 1410.42 1367.49 115.55 o 5 22 0 0.43 -8.32 21.06 o 6 22 0 630.62 639.09 102.31 o 1 23 0 712.36 656.48 47.02 o 2 23 0 4.18 -9.68 21.93 o 3 23 0 1083.17 1128.55 58.26 o 4 23 0 44.70 40.33 26.17 o 5 23 0 421.10 448.18 43.12 o 0 24 0 4946.62 4956.74 161.89 o 1 24 0 136.53 191.76 32.69 o 2 24 0 3258.82 3202.31 175.44 o 3 24 0 6.44 -3.78 36.71 o 4 24 0 2392.28 2438.05 92.38 o 1 25 0 835.77 867.96 56.00 o 2 25 0 28.01 81.23 28.28 o -12 1 1 3056.43 3158.44 87.66 o -11 1 1 158.11 145.20 16.32 o -10 1 1 3034.89 3074.32 72.51 o -9 1 1 25.41 20.41 6.26 o -8 1 1 6906.58 6753.20 107.05 o -7 1 1 1234.14 1199.69 26.12 o -6 1 1 13337.36 13914.95 119.79 o -5 1 1 366.88 400.23 9.75 o -4 1 1 15849.54 15573.58 282.12 o -3 1 1 1963.64 2071.55 26.05 o -2 1 1 94315.83 93021.77 1218.17 o -1 1 1 19.18 12.58 1.33 o 0 1 1 37257.62 29406.88 3228.54 o 1 1 1 35.25 36.23 1.66 o 2 1 1 3122.88 3090.37 29.93 o 3 1 1 33.69 44.86 2.92 o 4 1 1 23337.70 24968.74 295.48 o 5 1 1 195.64 198.23 11.03 o 6 1 1 240.65 152.07 7.22 o 7 1 1 22.29 17.56 5.08 o 8 1 1 13892.87 13992.45 268.28 o 9 1 1 585.88 589.75 18.93 o 10 1 1 1952.04 1931.16 61.59 o 11 1 1 220.63 201.54 26.17 o 12 1 1 3068.78 3046.37 85.73 o -12 2 1 153.53 133.32 24.83 o -11 2 1 4112.06 3995.27 63.43 o -10 2 1 262.73 290.66 15.70 o -9 2 1 1066.84 1138.35 32.44 o -8 2 1 889.29 831.64 17.54 o -7 2 1 17163.75 16852.86 218.45 o -6 2 1 0.63 8.24 3.85 o -5 2 1 7014.20 7023.94 92.92 o -4 2 1 712.85 699.22 11.59 o -3 2 1 66205.66 66470.82 2141.42 o -2 2 1 43.01 60.35 3.60 o -1 2 1 26513.06 27399.20 260.63 o 0 2 1 212.94 244.07 3.91 o 1 2 1 17023.75 18951.36 216.05 o 2 2 1 622.64 638.11 8.05 o 3 2 1 1869.14 1753.52 20.15 o 4 2 1 589.53 642.28 10.58 o 5 2 1 8808.46 8385.35 96.51 o 6 2 1 4.53 5.31 3.68 o 7 2 1 7263.54 7027.26 117.31 o 8 2 1 214.74 218.21 12.82 o 9 2 1 9540.20 9625.25 213.74 o 10 2 1 162.02 168.43 12.73 o 11 2 1 4154.39 3944.44 91.39 o 12 2 1 244.31 263.17 31.46 o -12 3 1 276.53 247.55 30.41 o -11 3 1 0.35 -3.86 11.12 o -10 3 1 428.68 488.63 18.95 o -9 3 1 1.29 5.35 6.22 o -8 3 1 3110.35 3072.53 67.50 o -7 3 1 109.72 101.26 7.44 o -6 3 1 1261.78 1203.49 20.42 o -5 3 1 11.97 11.22 4.00 o -4 3 1 3454.44 3247.75 29.03 o -3 3 1 112.18 135.29 9.72 o -2 3 1 5624.41 5965.50 75.41 o -1 3 1 106.17 75.49 2.34 o 0 3 1 33978.39 34925.48 316.69 o 1 3 1 222.78 259.77 5.32 o 2 3 1 115.76 168.00 4.49 o 3 3 1 1126.47 1155.68 12.87 o 4 3 1 815.53 1149.30 12.81 o 5 3 1 179.30 160.16 7.35 o 6 3 1 63.99 69.89 5.66 o 7 3 1 7.98 3.58 4.83 o 8 3 1 2733.94 2771.76 57.84 o 9 3 1 93.88 97.44 9.31 o 10 3 1 135.10 132.73 13.04 o 11 3 1 0.59 -14.68 14.68 o 12 3 1 429.40 449.57 54.17 o -12 4 1 183.67 165.51 40.32 o -11 4 1 1736.10 1626.15 51.95 o -10 4 1 0.57 -7.24 7.24 o -9 4 1 1038.06 1032.73 23.09 o -8 4 1 403.02 384.93 13.06 o -7 4 1 2246.70 2248.32 39.64 o -6 4 1 170.02 190.81 8.75 o -5 4 1 352.89 321.16 12.92 o -4 4 1 6.22 12.41 3.37 o -3 4 1 14050.48 15296.14 122.75 o -2 4 1 180.50 197.26 4.03 o -1 4 1 58552.84 57979.74 1232.75 o 0 4 1 30.85 33.41 2.47 o 1 4 1 14842.80 15232.56 268.19 o 2 4 1 1316.55 1332.22 16.45 o 3 4 1 22591.76 23483.53 235.93 o 4 4 1 1895.80 1977.09 23.26 o 5 4 1 451.09 481.16 11.28 o 6 4 1 89.84 99.92 6.94 o 7 4 1 235.53 205.90 9.33 o 8 4 1 317.06 293.96 11.76 o 9 4 1 852.26 896.32 21.23 o 10 4 1 671.89 650.83 23.21 o 11 4 1 2002.27 1938.73 64.77 o 12 4 1 4.36 -19.26 22.87 o -11 5 1 361.71 329.26 25.82 o -10 5 1 2749.90 2685.45 59.85 o -9 5 1 549.72 518.03 16.58 o -8 5 1 8167.20 8207.94 167.11 o -7 5 1 351.98 361.10 13.37 o -6 5 1 4451.50 4348.23 70.38 o -5 5 1 1012.13 1006.19 15.72 o -4 5 1 64302.14 67182.56 1102.28 o -3 5 1 222.31 239.12 5.53 o -2 5 1 54942.03 57864.06 1113.59 o -1 5 1 5.80 12.89 3.95 o 0 5 1 43400.71 43640.02 730.73 o 1 5 1 599.79 624.44 12.40 o 2 5 1 1516.14 1272.52 15.80 o 3 5 1 4547.63 4602.94 61.05 o 4 5 1 24262.52 24423.39 324.83 o 5 5 1 122.85 117.18 6.16 o 6 5 1 3560.35 3295.46 46.65 o 7 5 1 134.42 129.80 9.19 o 8 5 1 4064.90 4070.74 74.66 o 9 5 1 396.25 406.50 15.44 o 10 5 1 8038.99 7517.99 104.02 o 11 5 1 168.78 134.81 33.70 o -11 6 1 1984.77 1979.21 54.21 o -10 6 1 240.89 236.76 28.88 o -9 6 1 4416.57 4261.17 91.27 o -8 6 1 195.18 174.88 10.54 o -7 6 1 3297.58 3246.53 45.06 o -6 6 1 818.36 842.21 23.50 o -5 6 1 9551.49 9402.45 140.66 o -4 6 1 1068.84 1080.72 19.08 o -3 6 1 35002.57 37638.13 585.97 o -2 6 1 703.76 768.38 16.53 o -1 6 1 9282.81 8611.99 116.16 o 0 6 1 261.35 341.87 9.15 o 1 6 1 26085.29 26956.21 847.56 o 2 6 1 377.53 394.24 7.68 o 3 6 1 3319.73 2859.33 23.97 o 4 6 1 2003.25 1945.62 20.49 o 5 6 1 5675.98 5842.10 80.47 o 6 6 1 452.36 446.80 12.33 o 7 6 1 2359.26 2372.94 30.91 o 8 6 1 339.18 315.97 13.16 o 9 6 1 1640.29 1684.28 48.42 o 10 6 1 557.94 482.47 27.46 o 11 6 1 2316.22 2308.05 106.53 o -11 7 1 105.03 85.05 18.27 o -10 7 1 223.13 202.44 20.26 o -9 7 1 313.92 292.17 22.32 o -8 7 1 146.89 140.61 10.60 o -7 7 1 70.99 63.04 7.50 o -6 7 1 731.38 771.41 15.61 o -5 7 1 386.60 380.22 9.38 o -4 7 1 3111.39 3452.44 74.70 o -3 7 1 391.50 401.39 7.76 o -2 7 1 70.35 97.31 8.17 o -1 7 1 131.74 145.74 5.03 o 0 7 1 708.92 658.93 9.45 o 1 7 1 96.67 107.34 4.13 o 2 7 1 1110.25 1340.86 20.50 o 3 7 1 377.71 399.50 6.93 o 4 7 1 344.97 419.65 12.47 o 5 7 1 319.21 311.14 11.66 o 6 7 1 9.69 10.27 5.68 o 7 7 1 26.69 34.59 7.45 o 8 7 1 282.19 275.33 13.78 o 9 7 1 87.55 79.90 14.34 o 10 7 1 379.62 387.48 25.57 o 11 7 1 15.59 -20.46 20.46 o -11 8 1 3189.11 3133.22 75.03 o -10 8 1 270.76 300.70 32.01 o -9 8 1 6264.84 5854.71 215.04 o -8 8 1 129.94 140.58 12.23 o -7 8 1 5537.25 5649.60 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