#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/48/2204843.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_2204843_Fobs loop_ _publ_author_name 'Wang, Xiu-Li' 'Liu, Fu-Chen' 'Li, Jian-Rong' 'Ng, Seik Weng' _publ_section_title ; Polymeric diaquabis(\m~4~-benzene-1,2,4-tricarboxylato)bis(2,2'-bipyridine)tricadmium(II) ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m123 _journal_page_last m125 _journal_volume 61 _journal_year 2005 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 82.117 _cell_angle_beta 71.013 _cell_angle_gamma 79.560 _cell_length_a 7.6831 _cell_length_b 11.3412 _cell_length_c 11.3443 _exptl_crystal_F_000 538.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file bt6564Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 196.28 _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 2 0 0 974.26 857.24 69.89 o 3 0 0 2972.82 2767.93 41.31 o 4 0 0 82.09 118.24 5.10 o 5 0 0 782.36 773.07 8.19 o 6 0 0 2179.61 2225.25 22.53 o 7 0 0 793.19 739.77 9.76 o 8 0 0 5.87 6.44 2.82 o 9 0 0 664.41 673.77 9.03 o -9 1 0 49.30 54.51 3.10 o -8 1 0 0.45 0.68 2.06 o -7 1 0 1989.40 1889.02 18.19 o -6 1 0 178.39 180.09 3.86 o -5 1 0 474.37 460.80 8.62 o -4 1 0 9719.43 9898.67 116.18 o -3 1 0 212.78 297.03 10.71 o -2 1 0 2933.88 2874.76 20.81 o -1 1 0 6975.24 6443.36 68.14 o 1 1 0 5255.97 5229.67 52.92 o 2 1 0 7290.90 7073.08 76.54 o 3 1 0 728.39 694.97 11.70 o 4 1 0 1463.75 1375.33 15.69 o 5 1 0 3961.92 4143.65 37.29 o 6 1 0 561.35 559.34 6.77 o 7 1 0 5.35 8.23 2.97 o 8 1 0 650.03 633.95 7.82 o 9 1 0 335.06 324.64 5.36 o -9 2 0 104.54 109.66 8.25 o -8 2 0 583.23 553.91 11.25 o -7 2 0 1308.11 1228.02 13.37 o -6 2 0 40.27 49.92 3.37 o -5 2 0 2303.41 2294.96 28.97 o -4 2 0 3434.66 3481.11 38.50 o -3 2 0 3405.34 3601.40 26.62 o -2 2 0 782.01 770.39 6.82 o -1 2 0 8840.55 8223.96 147.62 o 0 2 0 32.91 34.05 4.60 o 1 2 0 17477.74 16525.25 200.13 o 2 2 0 10149.14 9956.64 113.28 o 3 2 0 184.80 171.22 7.01 o 4 2 0 655.70 652.54 12.42 o 5 2 0 3312.98 3441.68 53.69 o 6 2 0 134.02 128.57 4.07 o 7 2 0 503.35 500.17 12.47 o 8 2 0 1198.75 1160.15 15.62 o 9 2 0 41.76 35.18 6.05 o -8 3 0 983.32 968.93 13.73 o -7 3 0 926.51 857.49 11.94 o -6 3 0 250.62 223.66 21.66 o -5 3 0 5202.44 5250.13 84.36 o -4 3 0 253.47 271.02 6.94 o -3 3 0 884.36 930.29 7.83 o -2 3 0 16137.70 15403.09 151.84 o -1 3 0 73.44 60.11 7.41 o 0 3 0 763.70 864.58 15.91 o 1 3 0 10049.80 9338.71 106.95 o 2 3 0 5.21 9.27 3.81 o 3 3 0 2.65 3.21 3.85 o 4 3 0 6207.99 6330.02 70.86 o 5 3 0 267.61 289.42 14.58 o 6 3 0 0.38 13.74 9.94 o 7 3 0 2064.64 1999.42 25.69 o 8 3 0 40.02 43.55 3.97 o 9 3 0 28.00 19.91 5.81 o -8 4 0 1.02 14.87 12.36 o -7 4 0 122.44 152.41 9.48 o -6 4 0 4860.51 4792.37 56.32 o -5 4 0 247.15 243.77 4.99 o -4 4 0 73.81 84.78 3.93 o -3 4 0 7342.06 7518.43 74.11 o -2 4 0 192.54 162.53 5.83 o -1 4 0 3132.06 3347.04 38.11 o 0 4 0 6713.18 6311.90 72.33 o 1 4 0 252.69 270.40 7.84 o 2 4 0 974.48 1040.36 37.57 o 3 4 0 8120.37 8505.70 97.81 o 4 4 0 963.56 996.81 13.17 o 5 4 0 71.69 69.50 12.22 o 6 4 0 1064.33 1016.15 20.55 o 7 4 0 1442.14 1367.71 25.84 o 8 4 0 92.59 90.39 6.54 o 9 4 0 378.75 373.71 11.18 o -8 5 0 126.07 130.91 15.64 o -7 5 0 520.44 556.85 22.44 o -6 5 0 400.03 405.53 14.93 o -5 5 0 190.77 178.97 4.82 o -4 5 0 2139.74 2230.77 21.49 o -3 5 0 2760.20 2844.11 29.33 o -2 5 0 335.91 313.78 6.26 o -1 5 0 7447.66 7724.93 89.87 o 0 5 0 3867.62 3781.88 42.99 o 1 5 0 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9 0 3.79 1.58 5.28 o 8 9 0 2.11 5.56 9.14 o -5 10 0 3.44 3.45 5.50 o -4 10 0 1189.42 1172.31 15.46 o -3 10 0 5.94 6.67 5.16 o -2 10 0 85.26 79.00 5.76 o -1 10 0 4924.32 4926.34 60.92 o 0 10 0 86.81 104.88 10.66 o 1 10 0 150.29 158.45 12.07 o 2 10 0 2737.02 2787.38 37.64 o 3 10 0 226.51 225.33 11.82 o 4 10 0 124.83 126.01 13.55 o 5 10 0 920.31 894.34 17.02 o 6 10 0 697.89 667.19 17.16 o 7 10 0 2.06 2.10 5.66 o -5 11 0 1008.06 958.09 14.50 o -4 11 0 42.08 48.10 5.51 o -3 11 0 54.49 64.93 6.30 o -2 11 0 1029.22 991.69 13.64 o -1 11 0 773.53 790.25 15.23 o 0 11 0 37.11 32.62 10.03 o 1 11 0 1144.97 1111.76 22.77 o 2 11 0 1023.40 1052.39 19.36 o 3 11 0 578.54 563.51 14.26 o 4 11 0 1899.21 1892.92 32.73 o 5 11 0 122.74 115.80 10.20 o 6 11 0 22.77 24.06 7.08 o 7 11 0 280.05 269.18 14.02 o -4 12 0 163.98 156.62 7.16 o -3 12 0 338.60 331.99 9.22 o -2 12 0 529.98 562.48 11.86 o -1 12 0 21.86 33.97 9.40 o 0 12 0 641.66 636.06 17.64 o 1 12 0 909.85 941.71 18.50 o 2 12 0 99.90 101.46 9.34 o 3 12 0 45.10 52.31 8.72 o 4 12 0 494.03 498.94 17.64 o 5 12 0 59.70 59.68 8.57 o 6 12 0 88.69 110.68 9.56 o -3 13 0 987.94 1004.55 26.94 o -2 13 0 10.54 17.55 6.02 o -1 13 0 26.87 23.78 8.51 o 0 13 0 1527.27 1503.38 29.14 o 1 13 0 15.09 10.54 9.32 o 2 13 0 0.64 1.69 8.51 o 3 13 0 925.27 926.46 29.16 o 4 13 0 265.75 253.23 12.29 o 5 13 0 5.07 8.31 8.06 o -1 14 0 536.70 547.76 12.89 o 0 14 0 297.99 295.41 9.44 o 1 14 0 171.84 159.38 15.45 o 2 14 0 636.57 669.80 33.74 o 3 14 0 256.09 269.38 24.09 o -3 -14 1 833.78 917.12 31.29 o -2 -14 1 28.58 27.78 9.65 o -1 -14 1 39.36 38.25 12.72 o 0 -14 1 884.13 857.94 30.06 o 1 -14 1 1.44 -0.73 5.40 o -5 -13 1 168.04 195.74 20.17 o -4 -13 1 1206.28 1201.15 23.65 o -3 -13 1 26.22 32.48 9.14 o -2 -13 1 34.80 29.38 8.86 o -1 -13 1 763.20 781.29 18.07 o 0 -13 1 715.90 722.94 20.04 o 1 -13 1 89.03 100.36 13.64 o 2 -13 1 500.90 512.23 12.03 o -6 -12 1 37.56 58.90 9.84 o -5 -12 1 116.88 118.11 12.10 o -4 -12 1 431.30 400.57 26.28 o -3 -12 1 84.91 96.20 9.34 o -2 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o 2 -13 2 890.06 917.16 14.99 o -5 -12 2 554.10 568.63 23.42 o -4 -12 2 7.44 4.80 7.37 o -3 -12 2 34.79 38.55 8.64 o -2 -12 2 2348.09 2341.50 51.98 o -1 -12 2 71.31 64.62 12.09 o 0 -12 2 22.50 27.38 8.63 o 1 -12 2 1743.01 1734.42 28.00 o 2 -12 2 0.38 1.14 5.55 o 3 -12 2 87.84 111.23 6.88 o 4 -12 2 757.40 750.78 15.98 o -6 -11 2 494.22 488.71 15.23 o -5 -11 2 59.44 58.93 10.61 o -4 -11 2 116.58 134.28 10.57 o -3 -11 2 1271.95 1279.50 22.26 o -2 -11 2 20.11 18.46 10.84 o -1 -11 2 34.49 34.92 10.09 o 0 -11 2 1200.88 1245.66 21.96 o 1 -11 2 765.11 800.35 17.36 o 2 -11 2 470.27 460.44 16.43 o 3 -11 2 965.57 949.35 13.82 o 4 -11 2 299.86 319.69 13.35 o 5 -11 2 65.83 74.19 5.37 o -7 -10 2 200.98 213.83 13.50 o -6 -10 2 520.68 498.63 12.59 o -5 -10 2 155.75 169.25 8.66 o -4 -10 2 914.17 918.85 17.45 o -3 -10 2 1133.36 1132.49 19.65 o -2 -10 2 6.73 9.23 6.92 o -1 -10 2 499.35 502.29 13.52 o 0 -10 2 1763.84 1730.78 31.00 o 1 -10 2 89.33 87.04 9.34 o 2 -10 2 123.21 142.81 10.21 o 3 -10 2 1587.49 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5044.30 5249.81 61.62 o -3 -5 2 205.36 224.27 6.90 o -2 -5 2 762.85 752.70 11.87 o -1 -5 2 4485.86 4277.84 48.93 o 0 -5 2 246.79 250.87 8.45 o 1 -5 2 132.02 125.89 8.27 o 2 -5 2 7542.55 7640.44 90.99 o 3 -5 2 1341.07 1283.60 16.01 o 4 -5 2 106.59 107.38 4.35 o 5 -5 2 1315.35 1302.09 14.96 o 6 -5 2 1.02 3.37 2.64 o 7 -5 2 173.00 148.37 21.81 o 8 -5 2 819.89 821.49 22.28 o -8 -4 2 654.80 471.46 163.97 o -7 -4 2 511.31 542.71 19.28 o -6 -4 2 3.95 6.36 5.15 o -5 -4 2 665.56 627.99 13.45 o -4 -4 2 3088.58 3137.45 35.70 o -3 -4 2 1052.22 1081.49 13.62 o -2 -4 2 8218.55 8529.37 98.59 o -1 -4 2 1933.21 1886.89 24.61 o 0 -4 2 2031.35 1986.62 24.24 o 1 -4 2 5352.55 5438.24 65.73 o 2 -4 2 4810.01 4831.23 59.26 o 3 -4 2 22.30 42.42 4.43 o 4 -4 2 3558.70 3630.40 34.06 o 5 -4 2 1902.01 1893.62 19.60 o 6 -4 2 259.45 257.29 8.02 o 7 -4 2 392.33 399.92 24.82 o 8 -4 2 471.90 487.00 16.72 o -8 -3 2 435.08 439.73 14.79 o -7 -3 2 32.18 39.44 5.83 o -6 -3 2 545.22 548.23 8.98 o -5 -3 2 2037.24 2035.41 33.68 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