#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:24:24 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181165 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/44/2224431.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_2224431_Fobs loop_ _publ_author_name 'Jia, Jia' 'Zhang, Youdi' 'Zhao, Yanhui' _publ_section_title ; catena-Poly[[bis(2,2'-bipyridine-\k^2^N,N')cadmium(II)]-\m-9,10-dioxoanthracene-1,5-disulfonato-\k^2^O^1^:O^5^] ; _journal_coeditor_code SI2219 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1580 _journal_page_last m1581 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 94.044 _cell_angle_beta 90.239 _cell_angle_gamma 97.025 _cell_length_a 10.3807 _cell_length_b 10.7406 _cell_length_c 13.1289 _exptl_crystal_F_000 796.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file si2219Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 71210C in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 166.46 _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 0 457.55 478.03 7.13 o 2 0 0 967.80 949.98 13.99 o 3 0 0 24.13 27.94 1.78 o 4 0 0 9715.60 9018.59 107.22 o 5 0 0 513.75 516.95 8.50 o 6 0 0 1252.55 1269.77 16.28 o 7 0 0 118.60 108.26 4.91 o 8 0 0 4210.06 4205.26 67.37 o 9 0 0 463.00 461.45 14.96 o 10 0 0 113.22 123.93 8.42 o 11 0 0 24.65 21.70 5.05 o 12 0 0 883.08 931.19 25.91 o -12 1 0 245.96 243.65 13.09 o -11 1 0 484.47 500.32 17.56 o -10 1 0 1460.72 1439.03 30.58 o -9 1 0 1208.79 1175.17 25.65 o -8 1 0 1624.34 1544.13 20.64 o -7 1 0 91.56 84.46 4.33 o -6 1 0 5921.51 5845.14 53.86 o -5 1 0 218.94 207.34 5.22 o -4 1 0 5189.71 4777.77 42.96 o -3 1 0 122.21 136.05 3.46 o -2 1 0 5876.96 5443.73 64.72 o -1 1 0 8.48 -1.55 1.04 o 1 1 0 247.02 182.43 5.05 o 2 1 0 8374.89 8052.40 67.63 o 3 1 0 18323.84 17589.68 147.41 o 4 1 0 2347.63 2350.76 23.43 o 5 1 0 1235.88 1297.81 15.60 o 6 1 0 2003.40 1999.54 22.56 o 7 1 0 1427.34 1372.35 18.18 o 8 1 0 822.31 847.13 14.26 o 9 1 0 1.26 -0.65 3.04 o 10 1 0 499.03 494.04 16.58 o 11 1 0 538.55 533.68 18.07 o 12 1 0 338.26 342.83 15.35 o -12 2 0 58.54 58.24 7.19 o -11 2 0 198.10 167.92 10.62 o -10 2 0 1029.90 1048.45 25.46 o -9 2 0 2.52 5.77 3.43 o -8 2 0 237.49 244.69 10.11 o -7 2 0 399.06 364.65 10.69 o -6 2 0 8656.28 8334.02 81.01 o -5 2 0 1171.98 1309.22 15.53 o -4 2 0 2543.47 2623.39 20.60 o -3 2 0 973.14 1019.59 9.15 o -1 2 0 62.89 60.51 2.72 o 0 2 0 1749.18 1758.54 23.39 o 1 2 0 6013.77 6064.74 71.78 o 3 2 0 2057.39 2172.62 26.27 o 4 2 0 6355.07 6663.67 58.74 o 5 2 0 356.97 321.82 6.71 o 6 2 0 1178.46 1106.79 24.03 o 7 2 0 1498.39 1514.32 19.69 o 8 2 0 107.99 111.11 5.31 o 9 2 0 1072.48 1043.95 33.43 o 10 2 0 1029.47 997.53 24.42 o 11 2 0 12.69 9.33 4.21 o -12 3 0 457.71 467.60 18.46 o -11 3 0 1167.12 1165.19 28.89 o -10 3 0 1353.75 1359.02 30.19 o -9 3 0 7.61 7.71 3.37 o -8 3 0 2766.78 2845.34 45.80 o -7 3 0 843.81 817.85 12.48 o -6 3 0 1828.98 1776.95 32.23 o -5 3 0 889.31 951.80 9.92 o -4 3 0 3489.93 3574.90 27.04 o -3 3 0 36.49 42.39 1.69 o -2 3 0 14692.90 13634.24 114.59 o -1 3 0 4748.92 4613.21 56.88 o 0 3 0 2053.56 1998.50 27.40 o 1 3 0 15812.45 15250.93 182.30 o 2 3 0 11250.85 11289.49 95.05 o 3 3 0 890.10 882.59 11.52 o 4 3 0 5045.82 5159.80 47.42 o 5 3 0 2725.95 2949.26 30.44 o 6 3 0 1151.84 1182.73 16.27 o 7 3 0 401.59 416.26 9.27 o 8 3 0 387.82 353.60 15.39 o 9 3 0 1065.33 1034.45 17.41 o 10 3 0 443.02 455.68 16.20 o 11 3 0 29.45 56.36 6.93 o -12 4 0 267.55 280.64 14.51 o -11 4 0 461.72 444.28 17.36 o -10 4 0 67.68 73.46 7.32 o -9 4 0 342.34 352.55 13.86 o -8 4 0 1925.23 1944.60 35.57 o -7 4 0 20.90 29.61 4.21 o -6 4 0 482.52 498.64 7.03 o -5 4 0 954.55 979.77 10.33 o -4 4 0 10654.71 10602.04 130.34 o -3 4 0 382.88 395.57 15.45 o -2 4 0 3818.39 3937.84 51.44 o -1 4 0 83.28 69.58 3.76 o 0 4 0 7543.16 7103.21 86.23 o 1 4 0 127.47 124.77 4.99 o 2 4 0 6967.29 7312.89 64.25 o 3 4 0 6841.06 6976.94 62.14 o 4 4 0 2240.19 2250.36 24.72 o 5 4 0 1762.30 1847.55 22.61 o 6 4 0 12.32 10.74 2.53 o 7 4 0 242.74 226.99 7.28 o 8 4 0 579.99 589.28 12.36 o 9 4 0 564.99 557.79 12.49 o 10 4 0 39.33 36.08 5.90 o 11 4 0 455.49 462.75 17.36 o -11 5 0 268.42 258.55 13.60 o -10 5 0 868.24 832.27 23.65 o -9 5 0 312.52 303.90 13.22 o -8 5 0 1608.87 1618.61 32.20 o -7 5 0 374.10 363.24 12.96 o -6 5 0 1968.79 1980.85 18.18 o -5 5 0 62.73 57.81 6.87 o -4 5 0 5107.30 5150.40 47.44 o -3 5 0 2161.17 2257.04 23.83 o -2 5 0 2002.99 2046.69 31.29 o -1 5 0 494.28 526.17 12.31 o 0 5 0 3025.98 2998.68 41.72 o 1 5 0 2283.20 2315.61 33.82 o 2 5 0 1963.25 2075.39 22.86 o 3 5 0 618.76 705.62 11.28 o 4 5 0 2709.12 2788.99 30.11 o 5 5 0 170.45 168.63 5.88 o 6 5 0 1133.30 1184.36 17.63 o 7 5 0 659.63 692.10 13.30 o 8 5 0 510.89 503.92 11.73 o 9 5 0 313.75 311.08 9.57 o 10 5 0 0.05 3.00 3.27 o -11 6 0 9.34 11.01 4.79 o -10 6 0 1486.05 1514.18 34.21 o -9 6 0 111.21 106.70 8.36 o -8 6 0 58.83 56.88 6.28 o -7 6 0 243.60 232.64 10.62 o -6 6 0 2752.75 2813.08 45.48 o -5 6 0 287.84 312.51 7.61 o -4 6 0 412.04 486.12 12.92 o -3 6 0 272.16 269.72 6.53 o -2 6 0 7712.65 7735.69 97.11 o -1 6 0 3444.16 3586.78 50.14 o 0 6 0 1605.94 1696.48 28.05 o 1 6 0 3288.87 3310.10 46.77 o 2 6 0 734.76 672.17 12.44 o 3 6 0 44.60 33.98 3.47 o 4 6 0 10.14 9.49 3.27 o 5 6 0 1686.32 1768.13 23.02 o 6 6 0 756.68 770.26 14.24 o 7 6 0 740.40 762.30 14.62 o 8 6 0 112.06 122.52 6.96 o 9 6 0 107.35 132.99 8.58 o 10 6 0 117.26 124.90 10.69 o -11 7 0 258.94 284.20 14.77 o -10 7 0 87.54 84.28 8.49 o -9 7 0 355.82 340.37 15.03 o -8 7 0 908.95 925.36 24.49 o -7 7 0 258.23 255.18 11.92 o -6 7 0 170.31 185.99 9.72 o -5 7 0 1204.97 1196.80 25.59 o -4 7 0 921.65 906.39 13.93 o -3 7 0 20.74 27.60 3.95 o -2 7 0 2141.42 2185.33 35.95 o -1 7 0 1930.19 1964.10 33.10 o 0 7 0 1587.39 1635.26 28.76 o 1 7 0 1290.45 1257.44 23.97 o 2 7 0 603.91 571.13 14.96 o 3 7 0 270.31 277.08 11.08 o 4 7 0 1042.14 1013.85 16.23 o 5 7 0 1383.83 1403.36 20.66 o 6 7 0 378.66 391.07 10.30 o 7 7 0 124.55 154.26 6.98 o 8 7 0 23.76 25.99 4.01 o 9 7 0 249.67 269.37 14.71 o -10 8 0 194.51 208.80 12.83 o -9 8 0 44.81 57.20 7.13 o -8 8 0 1085.99 1037.31 27.01 o -7 8 0 78.19 91.09 7.84 o -6 8 0 1785.12 1742.15 34.85 o -5 8 0 223.85 228.49 10.88 o -4 8 0 2670.91 2625.66 43.99 o -3 8 0 1343.62 1381.95 27.79 o -2 8 0 1.38 4.99 2.85 o -1 8 0 1028.48 992.54 22.22 o 0 8 0 3593.21 3572.99 53.32 o 1 8 0 303.16 301.44 11.21 o 2 8 0 11.91 29.70 10.49 o 3 8 0 2172.07 2177.87 30.84 o 4 8 0 404.26 413.88 25.20 o 5 8 0 192.95 203.34 7.71 o 6 8 0 328.79 320.48 9.83 o 7 8 0 157.01 175.56 11.60 o 8 8 0 128.02 139.22 11.01 o -9 9 0 355.08 377.94 17.17 o -8 9 0 374.75 368.75 16.13 o -7 9 0 1389.64 1370.36 32.07 o -6 9 0 112.28 107.09 8.49 o -5 9 0 45.02 37.90 5.57 o -4 9 0 112.27 110.33 7.97 o -3 9 0 891.74 895.89 22.67 o -2 9 0 172.06 163.97 9.07 o -1 9 0 1.23 8.49 3.24 o 0 9 0 937.75 906.06 21.90 o 1 9 0 1240.48 1290.68 27.08 o 2 9 0 9.42 3.01 2.33 o 3 9 0 310.24 309.51 9.28 o 4 9 0 81.28 84.99 5.50 o 5 9 0 452.66 504.60 12.63 o 6 9 0 181.83 162.48 11.53 o 7 9 0 434.55 428.86 18.92 o -8 10 0 36.32 26.04 6.09 o -7 10 0 50.24 69.51 7.84 o -6 10 0 317.47 334.35 15.03 o -5 10 0 282.40 274.36 13.15 o -4 10 0 319.46 332.14 14.32 o -3 10 0 1227.85 1195.83 20.02 o -2 10 0 976.79 888.95 23.52 o -1 10 0 790.96 792.04 21.51 o 0 10 0 290.42 285.37 12.37 o 1 10 0 1043.27 1013.58 18.07 o 2 10 0 608.58 600.19 18.85 o 3 10 0 562.96 570.43 13.44 o 4 10 0 228.13 226.75 8.75 o 5 10 0 173.74 178.22 12.44 o 6 10 0 119.87 132.61 11.53 o -7 11 0 83.68 92.25 9.46 o -6 11 0 434.85 466.83 18.53 o -5 11 0 1519.66 1557.78 35.89 o -4 11 0 30.65 30.77 6.15 o -3 11 0 18.93 29.93 5.44 o -2 11 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