#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2203593.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_2203593_Fobs loop_ _publ_author_name 'Wen, Yi-Hang' 'Zhang, Jian' 'Li, Zhao-Ji' 'Qin, Ye-Yan' 'Kang, Yao' 'Hu, Rui-Feng' 'Cheng, Jian-Kai' 'Yao, Yuan-Gen' _publ_section_title ; Poly[diaqua(\m~6~-benzene-1,2,4,5-tetracarboxylato)(\m~6~-2,5-dicarboxybenzene-1,4-dicarboxylato)dilanthanum(III)] ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m535 _journal_page_last m537 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 88.518 _cell_angle_beta 74.744 _cell_angle_gamma 76.660 _cell_length_a 6.4410 _cell_length_b 9.4467 _cell_length_c 9.6323 _exptl_crystal_F_000 388.00 _reflns_d_resolution_high 0.8400 _[local]_cod_data_source_file fl6096Isup2.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 187.80 _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 0 214.85 213.45 5.14 o 2 0 0 1017.14 1064.83 61.00 o 3 0 0 9343.14 10108.99 183.39 o 4 0 0 7350.76 7661.71 141.69 o 5 0 0 44.15 58.95 14.27 o 6 0 0 1976.67 2023.32 154.47 o 7 0 0 1887.71 2042.07 92.92 o -7 1 0 1227.18 1324.12 37.47 o -6 1 0 963.59 977.19 28.18 o -5 1 0 437.17 404.61 22.79 o -4 1 0 1878.20 1757.40 71.22 o -3 1 0 7972.21 8331.80 152.23 o -2 1 0 118.99 138.64 10.66 o -1 1 0 4501.41 4753.02 79.74 o 0 1 0 7692.67 2774.40 956.51 o 1 1 0 2246.43 2356.78 34.88 o 2 1 0 3847.71 3919.16 67.74 o 3 1 0 8595.96 8476.69 154.07 o 4 1 0 982.69 1004.60 23.81 o 5 1 0 1051.54 967.99 69.75 o 6 1 0 2529.30 2679.83 129.00 o 7 1 0 1027.65 1058.18 58.05 o -6 2 0 74.38 59.60 12.56 o -5 2 0 1092.99 1090.05 40.01 o -4 2 0 2887.89 2838.21 366.50 o -3 2 0 752.50 766.30 19.68 o -2 2 0 404.53 344.41 13.03 o -1 2 0 9267.88 9330.56 136.83 o 0 2 0 3853.83 3895.38 61.13 o 1 2 0 215.05 258.47 4.85 o 2 2 0 6560.31 6726.60 98.88 o 3 2 0 5794.26 5750.24 310.65 o 4 2 0 198.63 210.51 10.44 o 5 2 0 2011.39 1891.09 195.14 o 6 2 0 2928.42 3109.46 64.70 o 7 2 0 27.90 23.15 15.52 o -6 3 0 30.54 10.67 17.00 o -5 3 0 1831.76 1755.93 76.20 o -4 3 0 2809.89 3118.72 63.48 o -3 3 0 7.11 5.30 5.89 o -2 3 0 1722.11 1762.00 59.61 o -1 3 0 8653.33 7845.14 115.96 o 0 3 0 32.34 30.48 5.17 o 1 3 0 179.42 187.77 6.12 o 2 3 0 7717.80 8019.53 169.29 o 3 3 0 8203.52 8277.70 307.32 o 4 3 0 534.43 537.17 31.54 o 5 3 0 3589.30 3183.90 209.02 o 6 3 0 1577.60 1478.43 35.56 o 7 3 0 580.05 524.05 21.95 o -6 4 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165.02 o 2 6 0 1480.68 1480.81 31.55 o 3 6 0 563.65 567.34 33.23 o 4 6 0 2720.41 2719.82 77.95 o 5 6 0 2002.97 1843.83 58.16 o 6 6 0 75.18 32.36 14.65 o 7 6 0 844.42 775.64 38.26 o -4 7 0 199.74 165.95 27.66 o -3 7 0 1728.75 1737.32 41.86 o -2 7 0 4321.01 4316.45 86.26 o -1 7 0 127.74 121.76 10.83 o 0 7 0 2085.21 2081.49 44.61 o 1 7 0 5482.47 5778.99 440.02 o 2 7 0 2001.25 1924.68 48.92 o 3 7 0 4028.16 4098.88 79.00 o 4 7 0 3811.66 3777.73 106.15 o 5 7 0 877.36 877.31 35.09 o 6 7 0 225.27 191.53 20.44 o -3 8 0 1740.14 1578.67 123.15 o -2 8 0 160.59 157.90 33.29 o -1 8 0 20.84 26.05 8.81 o 0 8 0 2455.89 2484.93 54.03 o 1 8 0 3212.95 3007.32 54.37 o 2 8 0 939.03 863.79 72.37 o 3 8 0 804.39 745.29 20.52 o 4 8 0 2176.43 2187.10 67.56 o 5 8 0 24.14 9.18 12.68 o 6 8 0 1604.73 1547.02 55.75 o -2 9 0 88.31 54.72 17.33 o -1 9 0 1656.29 1435.08 72.21 o 0 9 0 2457.18 2529.58 118.07 o 1 9 0 61.17 60.15 20.61 o 2 9 0 1370.77 1291.19 67.62 o 3 9 0 3441.55 3469.17 70.73 o 4 9 0 883.95 830.52 34.33 o 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6981.78 110.55 o 1 -5 1 4475.15 4673.57 71.57 o 2 -5 1 327.87 409.76 16.13 o 3 -5 1 3614.29 3586.14 125.32 o 4 -5 1 3081.94 2900.98 80.68 o 5 -5 1 276.96 240.23 17.48 o -7 -4 1 2656.95 2667.02 85.71 o -6 -4 1 830.30 891.74 37.17 o -5 -4 1 293.07 309.41 15.58 o -4 -4 1 4765.65 4954.11 193.55 o -3 -4 1 7330.05 7572.08 137.93 o -2 -4 1 4.24 2.97 5.36 o -1 -4 1 4036.05 4084.70 127.96 o 0 -4 1 6945.96 7486.91 182.22 o 1 -4 1 931.54 1011.44 21.59 o 2 -4 1 928.38 865.03 30.49 o 3 -4 1 2702.33 2750.74 44.63 o 4 -4 1 2489.87 2564.93 54.27 o 5 -4 1 471.28 388.73 75.76 o 6 -4 1 1771.51 1720.57 63.19 o -7 -3 1 619.77 651.23 35.42 o -6 -3 1 1132.28 1125.46 30.11 o -5 -3 1 1034.43 1071.38 27.71 o -4 -3 1 2943.45 3099.20 60.90 o -3 -3 1 1632.09 1669.37 30.81 o -2 -3 1 2005.15 1962.17 52.15 o -1 -3 1 4602.74 4575.61 83.47 o 0 -3 1 3573.06 3531.06 52.64 o 1 -3 1 67.95 81.95 7.00 o 2 -3 1 5235.73 5291.64 79.65 o 3 -3 1 2526.75 2611.09 84.63 o 4 -3 1 917.15 913.49 34.49 o 5 -3 1 1215.49 1222.84 55.81 o 6 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845.21 1000.62 50.62 o 3 5 10 1234.76 1307.49 55.97 o 4 5 10 262.69 235.92 31.16 o 1 -2 11 996.69 923.99 38.37 o 2 -2 11 15.29 18.69 16.18 o 0 -1 11 962.60 927.60 40.12 o 1 -1 11 477.32 442.86 26.89 o 2 -1 11 302.99 329.17 23.61 o 3 -1 11 977.51 903.55 38.04 o 0 0 11 932.76 953.51 40.23 o 1 0 11 117.00 130.42 19.13 o 2 0 11 645.28 623.90 32.91 o 3 0 11 1924.96 1883.51 62.86 o 1 1 11 0.31 25.58 15.63 o 2 1 11 1989.42 1910.84 65.05 o 3 1 11 1417.41 1374.51 49.96 o 1 2 11 634.75 599.30 32.91 o 2 2 11 631.18 686.32 34.44 o 3 2 11 517.80 500.80 29.52 o 2 3 11 962.62 1053.21 47.77 o 3 3 11 223.09 145.94 20.66 o