#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/38/2233879.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_2233879_Fobs loop_ _publ_author_name 'Chen, Li-Juan' 'Yang, Ming-Xing' 'Huang, Hua' 'Chen, Xiao-Hua' 'Lin, Shen' _publ_section_title ; Bis[[aqua(1H-imidazo[4,5-f][1,10]phenanthroline-\k^2^N^6^,N^7^)cadmium]bis(\m-pyridine-2,3-dicarboxylato)-\k^3^N,O^2^:O^3^;\k^3^O^3^:N,O^2^] ; _journal_coeditor_code HY2513 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m301 _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 80.333 _cell_angle_beta 72.974 _cell_angle_gamma 80.170 _cell_length_a 7.4743 _cell_length_b 10.2138 _cell_length_c 12.6412 _exptl_crystal_F_000 512.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file hy2513Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 237.63 _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 0 835.75 967.66 7.05 o 2 0 0 56465.91 62355.79 1449.43 o 3 0 0 99.89 78.83 6.44 o 4 0 0 12189.87 13746.37 169.47 o 5 0 0 49.13 53.76 6.33 o 6 0 0 3900.01 4241.14 130.08 o 7 0 0 226.69 239.32 26.09 o 8 0 0 550.72 463.97 65.15 o -8 1 0 144.37 201.71 28.78 o -7 1 0 195.57 211.69 23.92 o -6 1 0 1841.01 1960.25 61.93 o -5 1 0 660.21 657.38 16.92 o -3 1 0 5492.31 5868.65 112.69 o -2 1 0 1575.92 2008.97 26.88 o -1 1 0 10606.35 11297.73 154.88 o 0 1 0 628.51 464.52 6.89 o 1 1 0 9248.57 9777.90 77.31 o 2 1 0 151.21 258.89 5.69 o 3 1 0 16225.24 17987.32 670.16 o 4 1 0 9.22 14.13 15.36 o 5 1 0 1686.57 1831.29 100.95 o 6 1 0 292.23 298.45 16.26 o 7 1 0 888.30 926.47 37.96 o 8 1 0 144.09 121.50 14.25 o -8 2 0 3.87 11.25 7.03 o -7 2 0 363.25 397.65 38.84 o -6 2 0 39.50 40.47 7.08 o -5 2 0 1417.28 1471.86 86.69 o -4 2 0 59.99 72.77 11.51 o -3 2 0 10723.33 11207.92 115.96 o -2 2 0 22.07 47.70 6.14 o -1 2 0 7906.48 7955.32 66.41 o 0 2 0 487.03 457.36 6.75 o 1 2 0 4275.52 4185.85 35.61 o 2 2 0 647.84 573.70 5.48 o 3 2 0 7289.14 7535.64 62.43 o 4 2 0 396.50 335.68 10.94 o 5 2 0 424.85 415.00 19.04 o 6 2 0 796.34 843.11 27.81 o 7 2 0 0.71 9.89 9.00 o 8 2 0 348.00 361.05 69.92 o -7 3 0 151.09 160.21 18.14 o -6 3 0 818.88 908.03 33.88 o -5 3 0 80.03 97.94 19.11 o -4 3 0 1653.29 1683.05 29.57 o -3 3 0 1484.29 1505.07 28.48 o -2 3 0 1474.63 1313.16 28.66 o -1 3 0 415.40 397.62 9.51 o 0 3 0 2800.90 2538.73 42.68 o 1 3 0 1229.55 1169.06 31.25 o 2 3 0 1159.15 926.20 13.13 o 3 3 0 1314.83 1460.85 33.47 o 4 3 0 1508.68 1408.37 22.80 o 5 3 0 938.53 948.58 16.01 o 6 3 0 759.72 792.02 38.58 o 7 3 0 929.15 900.43 26.37 o 8 3 0 142.44 132.00 21.19 o -7 4 0 14.28 5.12 6.19 o -6 4 0 655.61 681.41 29.04 o -5 4 0 303.64 298.77 15.54 o -4 4 0 1561.79 1500.40 45.20 o -3 4 0 1267.61 1248.93 24.98 o -2 4 0 2400.18 2386.13 57.03 o -1 4 0 2142.97 2114.36 23.60 o 0 4 0 4554.97 4757.80 106.46 o 1 4 0 4988.26 5064.54 67.36 o 2 4 0 194.95 177.17 6.76 o 3 4 0 4133.69 4105.21 61.95 o 4 4 0 1.61 1.59 2.07 o 5 4 0 1852.60 1892.05 49.70 o 6 4 0 0.69 8.26 9.75 o 7 4 0 1215.34 1418.21 44.91 o 8 4 0 22.46 28.57 10.66 o -7 5 0 262.24 204.15 21.98 o -6 5 0 204.94 201.18 14.14 o -5 5 0 785.86 793.57 30.57 o -4 5 0 90.47 85.07 8.70 o -3 5 0 1460.25 1466.37 45.51 o -2 5 0 218.61 213.44 17.70 o -1 5 0 974.05 883.33 15.88 o 0 5 0 82.71 65.34 8.96 o 1 5 0 890.53 796.81 19.29 o 2 5 0 1718.66 1763.87 46.70 o 3 5 0 1123.81 1079.83 17.78 o 4 5 0 3159.80 3228.31 34.23 o 5 5 0 148.09 168.54 17.96 o 6 5 0 1306.80 1368.57 67.93 o 7 5 0 93.66 98.91 16.03 o 8 5 0 277.60 252.91 24.18 o -6 6 0 56.64 83.02 12.24 o -5 6 0 275.92 296.22 23.34 o -4 6 0 445.33 418.56 22.78 o -3 6 0 945.24 953.21 24.73 o -2 6 0 2037.43 2086.63 39.83 o -1 6 0 190.35 199.71 7.72 o 0 6 0 2811.03 2819.88 60.87 o 1 6 0 56.42 69.47 7.13 o 2 6 0 2551.87 2562.39 32.26 o 3 6 0 125.01 139.93 7.27 o 4 6 0 1715.46 1787.46 21.80 o 5 6 0 129.70 125.17 18.85 o 6 6 0 945.24 1022.20 64.71 o 7 6 0 283.46 356.05 48.07 o -6 7 0 257.79 248.08 16.90 o -5 7 0 192.00 208.85 17.21 o -4 7 0 464.98 522.78 41.58 o -3 7 0 30.87 33.29 11.26 o -2 7 0 219.60 214.69 11.44 o -1 7 0 1163.24 1173.19 20.70 o 0 7 0 1227.16 1289.64 26.62 o 1 7 0 2637.01 2763.15 45.74 o 2 7 0 274.81 300.85 16.12 o 3 7 0 1058.52 1104.02 35.40 o 4 7 0 0.22 13.25 6.44 o 5 7 0 633.59 621.47 31.37 o 6 7 0 127.40 111.88 13.53 o 7 7 0 119.59 119.38 16.85 o -5 8 0 783.35 806.20 52.76 o -4 8 0 52.77 46.57 14.83 o -3 8 0 1161.66 1226.30 41.93 o -2 8 0 424.87 434.28 47.72 o -1 8 0 4004.72 4183.69 75.21 o 0 8 0 33.70 23.74 11.29 o 1 8 0 3853.02 3955.36 60.14 o 2 8 0 263.00 267.69 14.48 o 3 8 0 4668.00 4951.91 114.54 o 4 8 0 600.23 610.26 44.32 o 5 8 0 2598.91 2649.50 45.23 o 6 8 0 169.08 186.40 27.60 o 7 8 0 699.51 633.37 52.64 o -4 9 0 690.01 649.68 46.23 o -3 9 0 262.12 239.13 37.34 o -2 9 0 3429.42 3686.20 55.66 o -1 9 0 386.22 393.09 15.95 o 0 9 0 3081.85 3198.77 38.93 o 1 9 0 26.04 20.23 5.98 o 2 9 0 4506.21 4685.51 57.72 o 3 9 0 3.02 4.54 3.97 o 4 9 0 2164.68 2136.40 66.91 o 5 9 0 317.76 314.97 78.92 o 6 9 0 1200.23 1284.87 51.73 o -3 10 0 79.40 82.42 34.38 o -2 10 0 486.96 517.49 34.65 o -1 10 0 413.32 373.70 23.00 o 0 10 0 673.38 669.74 19.35 o 1 10 0 1271.85 1303.98 32.74 o 2 10 0 1056.89 1100.68 43.92 o 3 10 0 350.64 357.61 54.91 o 4 10 0 232.52 169.14 53.32 o 5 10 0 424.98 379.42 73.27 o -2 11 0 0.14 -0.36 9.22 o -1 11 0 546.89 546.68 38.67 o 0 11 0 32.09 32.19 9.36 o 1 11 0 851.55 867.69 23.90 o 2 11 0 173.81 225.26 37.92 o 3 11 0 480.61 435.65 103.99 o 4 11 0 242.97 224.84 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0.31 7.87 4.03 o 2 -8 1 2600.97 2688.26 63.07 o 3 -8 1 13.48 19.26 6.24 o 4 -8 1 464.22 464.46 27.63 o 5 -8 1 61.77 61.21 18.94 o -7 -7 1 43.06 38.88 8.27 o -6 -7 1 560.63 593.58 57.34 o -5 -7 1 3.38 4.81 5.47 o -4 -7 1 1040.54 1102.65 41.20 o -3 -7 1 419.39 421.25 12.65 o -2 -7 1 641.27 642.97 25.60 o -1 -7 1 857.28 826.19 21.66 o 0 -7 1 30.01 29.08 10.86 o 1 -7 1 957.91 1012.49 21.17 o 2 -7 1 257.94 258.87 13.56 o 3 -7 1 687.04 736.98 33.95 o 4 -7 1 2.49 5.98 11.56 o 5 -7 1 782.55 830.90 36.98 o 6 -7 1 2.76 5.48 7.47 o -7 -6 1 505.01 534.20 63.03 o -6 -6 1 31.31 24.32 7.45 o -5 -6 1 435.09 416.62 19.43 o -4 -6 1 2.10 5.24 4.37 o -3 -6 1 1834.46 1989.83 26.52 o -2 -6 1 19.07 21.70 4.18 o -1 -6 1 2746.79 2934.15 36.66 o 0 -6 1 697.42 658.56 16.76 o 1 -6 1 1761.12 1779.92 31.44 o 2 -6 1 581.74 544.99 13.66 o 3 -6 1 544.88 585.04 25.13 o 4 -6 1 339.49 325.73 22.78 o 5 -6 1 136.34 133.38 22.95 o 6 -6 1 129.53 160.32 17.14 o -7 -5 1 250.28 390.19 32.75 o -6 -5 1 564.73 528.69 96.13 o -5 -5 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