#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/29/2002995.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_2002995_Fobs loop_ _publ_author_name 'Michaelides, O. A.' 'Tsaousis, D.' 'Skoulika, S.' 'Raptopoulou, C. P.' 'Terzis, A.' _publ_section_title ; An Unusual Hydrogen-Bonded Network Associated with Metal-Organic Chains: Structure and Crystal Packing of the Coordination Polymer [Cd(terephthalate)(H~2~O)~3~].4H~2~O ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 657 _journal_page_last 662 _journal_volume 54 _journal_year 1998 _space_group_IT_number 54 _symmetry_space_group_name_Hall '-P 2a 2ac' _symmetry_space_group_name_H-M 'P c c a' _exptl_crystal_F_000 808.00 _[local]_cod_data_source_file hr0036sup2.hkl _[local]_cod_data_source_block shel93 #BEGIN Tags that were not found in dictionaries: _shelx_title ' *** ADK6 *** Pcca #54' _shelx_refln_list_code 4 _shelx_f_calc_maximum 214.63 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 29043.29 21218.56 850.67 o 4 0 0 9858.69 8544.20 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12 5599.20 5632.21 161.63 o 4 3 12 2.32 12.99 5.76 o 5 3 12 4591.03 4999.37 144.26 o 6 3 12 58.66 58.02 4.37 o 7 3 12 1879.31 1997.16 59.92 o 0 4 12 63.14 58.25 3.33 o 1 4 12 6042.48 6070.68 173.82 o 2 4 12 163.85 166.77 6.50 o 3 4 12 7446.15 7695.81 220.18 o 4 4 12 504.85 541.04 17.52 o 5 4 12 2542.77 2642.85 77.48 o 6 4 12 202.40 199.23 11.26 o 0 5 12 381.70 360.34 12.01 o 1 5 12 4789.35 4732.84 136.05 o 2 5 12 384.60 391.01 13.02 o 3 5 12 2656.25 2539.89 74.13 o 4 5 12 75.73 74.74 4.38 o 5 5 12 3910.74 4146.22 120.18 o 6 5 12 26.74 27.48 3.86 o 0 6 12 1474.70 1461.62 43.38 o 1 6 12 6476.42 6989.65 200.16 o 2 6 12 14.66 16.87 5.73 o 3 6 12 3394.16 3443.88 99.88 o 4 6 12 0.81 -5.06 4.43 o 5 6 12 2185.83 2336.79 69.03 o 6 6 12 3.56 12.58 5.07 o 0 7 12 115.26 109.64 5.32 o 1 7 12 6334.76 6264.28 180.01 o 2 7 12 165.47 181.75 7.61 o 3 7 12 3689.82 3780.31 109.84 o 4 7 12 4.11 -1.41 4.63 o 5 7 12 1965.99 1930.48 57.96 o 0 8 12 232.69 238.64 9.17 o 1 8 12 3669.07 3679.68 106.93 o 2 8 12 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41.04 o 0 8 16 1217.55 1261.67 38.84 o 1 8 16 1807.04 1859.11 55.86 o 2 8 16 1484.87 1474.95 45.02 o 1 1 17 457.52 423.54 14.28 o 2 1 17 74.96 79.11 4.51 o 3 1 17 168.30 161.02 7.12 o 4 1 17 29.28 24.76 3.31 o 5 1 17 128.73 148.57 12.40 o 6 1 17 230.51 249.62 10.42 o 1 2 17 0.41 2.70 4.11 o 2 2 17 45.73 41.46 3.36 o 3 2 17 59.54 59.21 8.49 o 4 2 17 70.45 67.38 5.90 o 5 2 17 80.11 76.85 5.07 o 1 3 17 605.48 611.41 19.64 o 2 3 17 585.39 552.15 38.08 o 3 3 17 12.65 11.85 4.87 o 4 3 17 4.57 -1.97 4.79 o 5 3 17 10.94 13.78 12.27 o 1 4 17 7.98 5.99 4.25 o 2 4 17 1.61 -3.01 4.27 o 3 4 17 81.77 72.51 5.32 o 4 4 17 19.24 21.43 7.55 o 5 4 17 29.00 37.16 15.93 o 1 5 17 6.88 1.78 4.49 o 2 5 17 447.59 432.06 14.81 o 3 5 17 305.90 293.99 11.11 o 4 5 17 36.14 39.89 3.89 o 1 6 17 83.26 90.01 5.24 o 2 6 17 16.20 6.57 4.64 o 3 6 17 33.52 33.94 3.80 o 4 6 17 53.36 48.56 4.39 o 1 7 17 3.97 2.99 4.76 o 2 7 17 65.55 73.75 4.97 o 3 7 17 37.13 32.50 4.00 o 1 8 17 27.48 29.07 11.52 o 0 0 18 2982.28 3257.57 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18.87 o 2 1 20 1521.38 1553.87 46.92 o 3 1 20 481.83 493.13 16.88 o 4 1 20 2210.13 2282.48 68.04 o 0 2 20 3478.43 3282.80 95.93 o 1 2 20 18.10 19.34 3.32 o 2 2 20 2675.06 2574.54 75.95 o 3 2 20 245.41 233.77 10.80 o 4 2 20 1473.79 1427.69 43.76 o 0 3 20 3242.43 3380.07 98.67 o 1 3 20 31.03 28.03 3.26 o 2 3 20 1958.65 1898.02 56.78 o 3 3 20 125.56 122.15 7.70 o 4 3 20 1993.36 2125.50 63.60 o 0 4 20 2981.59 2928.75 85.99 o 1 4 20 354.00 357.06 12.97 o 2 4 20 2652.41 2528.02 74.79 o 3 4 20 118.59 106.83 5.95 o 0 5 20 1512.56 1466.32 45.09 o 1 5 20 655.47 665.67 21.91 o 2 5 20 1429.32 1295.49 39.85 o 0 6 20 944.90 849.84 27.15 o 1 6 20 260.06 260.50 10.43 o 1 1 21 28.42 20.55 3.30 o 2 1 21 120.78 109.02 5.87 o 3 1 21 91.17 89.84 5.49 o 1 2 21 46.14 33.68 3.66 o 2 2 21 27.94 23.63 3.30 o 3 2 21 2.58 2.72 2.73 o 1 3 21 8.59 -2.79 5.06 o 2 3 21 55.97 52.24 4.29 o 3 3 21 1.20 2.58 4.85 o 1 4 21 66.16 69.53 5.00 o 2 4 21 63.87 56.71 4.86 o 1 5 21 3.54 4.85 5.12 o 0 0 22 31.91 30.19 5.05 o 1 0 22 1762.77 1604.53 68.81 o 2 0 22 65.02 64.49 7.42 o 3 0 22 1988.28 2079.38 88.17 o 0 1 22 5.92 2.15 4.85 o 1 1 22 2007.21 1881.31 56.44 o 2 1 22 67.67 64.18 8.14 o 3 1 22 1979.62 1998.97 60.12 o 0 2 22 0.04 2.07 6.81 o 1 2 22 1759.48 1735.26 52.37 o 2 2 22 19.54 9.07 5.46 o 0 3 22 123.86 121.22 6.32 o 1 3 22 1461.35 1391.92 42.68 o 2 3 22 10.02 4.63 9.45 o 0 4 22 61.07 59.28 9.27 o 1 4 22 1593.94 1601.68 48.70 o 1 1 23 11.35 11.85 5.25 o 2 1 23 34.32 26.19 3.82 o 1 2 23 6.72 6.77 5.03 o