#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/70/2237082.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_2237082_Fobs loop_ _publ_author_name 'Dincel, \"Oznur' 'Tercan, Bar\?i\,s' '\,Cimen, Efdal' 'Necefo\(glu, Hacali' 'H\"okelek, Tuncer' _publ_section_title ; Bis(\m-4-methylbenzoato)-\k^3^O,O':O;\k^3^O:O,O'-bis[aqua(4-methylbenzoato-\k^2^O,O')(nicotinamide-\kN^1^)cadmium] ; _journal_coeditor_code XU5651 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1510 _journal_page_last m1511 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 68.326 _cell_angle_beta 74.999 _cell_angle_gamma 66.916 _cell_length_a 9.5935 _cell_length_b 10.3084 _cell_length_c 12.6606 _exptl_crystal_F_000 528.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file xu5651Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I in space group P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 203.74 _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 3319.87 3321.01 38.98 o 2 0 0 9339.48 9106.41 95.48 o 3 0 0 1017.74 913.96 11.15 o 4 0 0 154.38 145.97 2.45 o 5 0 0 1306.96 1153.58 12.45 o 6 0 0 2815.50 2812.24 28.36 o 7 0 0 1073.28 1057.82 14.36 o 8 0 0 531.32 551.49 9.80 o 9 0 0 2.15 1.52 1.86 o 10 0 0 94.17 127.24 5.40 o -10 1 0 81.50 64.35 7.86 o -9 1 0 471.11 475.36 10.66 o -8 1 0 2419.50 2336.38 32.11 o -7 1 0 596.86 596.17 8.76 o -6 1 0 4072.86 4008.96 42.20 o -5 1 0 3267.36 3285.81 31.39 o -4 1 0 475.26 518.95 5.59 o -3 1 0 789.25 726.82 7.19 o -2 1 0 1934.49 1936.52 21.34 o -1 1 0 2549.75 2673.45 26.90 o 0 1 0 9831.80 9667.76 107.86 o 1 1 0 861.11 943.19 8.40 o 2 1 0 6670.64 6798.20 104.94 o 3 1 0 6234.04 6305.88 61.30 o 4 1 0 79.04 83.51 1.90 o 5 1 0 6129.55 6246.05 60.24 o 6 1 0 990.49 1005.64 11.14 o 7 1 0 1005.70 1049.29 13.44 o 8 1 0 1706.21 1645.42 23.09 o 9 1 0 100.89 92.08 5.75 o 10 1 0 790.42 756.07 15.03 o 11 1 0 1027.75 1045.92 24.05 o -9 2 0 728.58 785.94 15.19 o -8 2 0 1294.11 1340.92 20.08 o -7 2 0 577.57 587.87 10.28 o -6 2 0 1509.75 1471.86 16.98 o -5 2 0 736.60 706.39 7.60 o -4 2 0 1789.86 1794.01 17.69 o -3 2 0 4507.73 4450.41 41.70 o -2 2 0 351.85 359.04 4.14 o -1 2 0 6091.33 5995.91 60.08 o 0 2 0 17539.27 17177.12 192.14 o 1 2 0 2780.12 2921.57 25.63 o 2 2 0 41508.44 38526.04 383.11 o 3 2 0 3114.86 3140.69 26.61 o 4 2 0 36.39 44.78 1.24 o 5 2 0 3108.41 3297.14 31.26 o 6 2 0 1304.17 1317.00 15.03 o 7 2 0 148.28 130.74 3.60 o 8 2 0 252.26 230.74 7.68 o 9 2 0 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16381.72 134.91 o 3 4 0 796.78 841.12 7.71 o 4 4 0 8000.40 8372.62 68.79 o 5 4 0 1229.96 1235.87 11.34 o 6 4 0 25.60 40.55 3.18 o 7 4 0 1442.08 1476.98 18.27 o 8 4 0 1507.10 1563.72 27.65 o 9 4 0 24.50 23.32 3.26 o 10 4 0 213.11 219.09 10.06 o 11 4 0 25.02 31.86 4.24 o -8 5 0 44.25 43.47 8.86 o -7 5 0 274.75 274.91 16.10 o -6 5 0 2855.99 2899.82 46.26 o -5 5 0 81.55 89.23 3.45 o -4 5 0 4060.87 3938.20 63.61 o -3 5 0 2959.05 2862.94 37.24 o -2 5 0 117.66 133.47 3.17 o -1 5 0 191.20 147.04 3.09 o 0 5 0 564.57 517.12 7.83 o 1 5 0 6151.11 6637.61 71.95 o 2 5 0 6885.54 7043.95 65.47 o 3 5 0 1769.95 1921.03 17.46 o 4 5 0 3258.60 3343.02 29.65 o 5 5 0 874.80 853.43 7.68 o 6 5 0 121.36 107.46 2.03 o 7 5 0 4240.34 4288.52 45.02 o 8 5 0 627.42 575.54 10.00 o 9 5 0 740.83 755.25 18.07 o 10 5 0 416.27 408.72 12.66 o 11 5 0 1.65 1.35 2.41 o -7 6 0 865.82 823.12 31.40 o -6 6 0 452.79 465.02 15.21 o -5 6 0 73.65 81.07 3.38 o -4 6 0 3966.45 4053.85 48.08 o -3 6 0 1068.99 1134.80 16.13 o -2 6 0 1199.09 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8 0 1847.31 1779.78 21.95 o 0 8 0 8.88 7.94 1.36 o 1 8 0 1968.23 1908.65 22.80 o 2 8 0 1048.46 984.71 13.35 o 3 8 0 1374.13 1372.60 17.41 o 4 8 0 1477.63 1449.52 15.29 o 5 8 0 28.55 27.97 1.39 o 6 8 0 1189.53 1191.73 14.05 o 7 8 0 446.36 445.19 7.20 o 8 8 0 378.15 404.96 7.78 o 9 8 0 580.46 595.01 12.78 o 10 8 0 517.60 565.00 15.94 o -4 9 0 984.38 986.87 18.83 o -3 9 0 14.21 16.55 2.78 o -2 9 0 2804.83 2759.11 42.09 o -1 9 0 431.30 450.40 7.86 o 0 9 0 297.09 295.56 5.77 o 1 9 0 505.68 530.05 8.61 o 2 9 0 3.41 8.40 1.48 o 3 9 0 307.86 310.87 6.03 o 4 9 0 1593.61 1631.58 20.55 o 5 9 0 0.28 8.09 5.29 o 6 9 0 713.22 781.47 11.94 o 7 9 0 79.66 97.79 4.03 o 8 9 0 312.58 303.81 12.88 o 9 9 0 1835.98 1953.37 44.88 o -2 10 0 934.39 922.41 18.00 o -1 10 0 348.97 338.58 7.45 o 0 10 0 609.15 579.19 9.32 o 1 10 0 2765.51 2708.05 31.47 o 2 10 0 0.33 0.48 1.53 o 3 10 0 1089.00 1086.03 16.74 o 4 10 0 651.26 636.07 13.31 o 5 10 0 115.17 101.91 5.07 o 6 10 0 466.40 478.01 10.98 o 7 10 0 241.60 273.05 6.74 o 8 10 0 100.90 98.01 5.93 o 0 11 0 1193.67 1183.54 16.32 o 1 11 0 311.52 324.13 6.64 o 2 11 0 157.14 162.25 5.52 o 3 11 0 570.57 572.74 12.85 o 4 11 0 325.96 334.59 9.20 o 5 11 0 202.70 193.56 7.08 o 6 11 0 525.60 497.20 11.91 o 7 11 0 93.37 89.26 5.55 o -6 -11 1 614.75 614.76 19.10 o -5 -11 1 498.16 490.30 12.05 o -4 -11 1 210.32 217.53 7.65 o -3 -11 1 1181.36 1188.10 21.83 o -2 -11 1 45.50 51.30 4.26 o -1 -11 1 511.83 522.18 9.05 o -8 -10 1 125.02 116.65 10.26 o -7 -10 1 322.88 330.39 15.70 o -6 -10 1 1158.28 1099.45 30.78 o -5 -10 1 165.59 161.28 9.23 o -4 -10 1 258.51 274.11 8.11 o -3 -10 1 168.53 173.80 6.34 o -2 -10 1 275.51 287.41 7.09 o -1 -10 1 1294.31 1290.22 16.87 o 0 -10 1 639.55 639.18 14.87 o 1 -10 1 209.74 193.31 6.03 o 2 -10 1 939.75 986.51 16.42 o -9 -9 1 689.29 733.27 18.64 o -8 -9 1 236.91 213.58 8.77 o -7 -9 1 246.52 272.89 7.48 o -6 -9 1 1448.07 1437.49 18.58 o -5 -9 1 22.56 29.86 2.56 o -4 -9 1 1954.80 1879.14 38.30 o -3 -9 1 907.41 853.90 12.36 o -2 -9 1 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