#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2217289.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_2217289_Fobs loop_ _publ_author_name 'Xuan, Xiao-Peng' 'Zhao, Pei-Zheng' 'Zhang, Shu-Xia' _publ_section_title ; Bis(\m-3-hydroxybenzoato-\k^3^O,O':O)bis[aqua(3-hydroxybenzoato-\k^2^O,O')(1,10-phenanthroline-\k^2^N,N')lead(II)] monohydrate ; _journal_coeditor_code SI2047 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m152 _journal_page_last m153 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 62.652 _cell_angle_beta 82.762 _cell_angle_gamma 84.701 _cell_length_a 8.5639 _cell_length_b 12.1522 _cell_length_c 12.9785 _exptl_crystal_F_000 666.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file si2047Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P-1 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 318.89 _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 16340.45 16640.40 442.59 o 2 0 0 12217.60 12749.61 176.96 o 3 0 0 730.25 779.45 18.99 o 4 0 0 60.59 47.76 7.57 o 5 0 0 1070.07 1084.35 32.28 o 6 0 0 2946.94 2823.41 74.65 o 7 0 0 4260.57 4045.82 235.34 o 8 0 0 3643.52 3759.41 101.55 o 9 0 0 2219.69 2077.07 74.98 o 10 0 0 619.46 581.69 50.24 o -10 1 0 1527.54 1566.05 68.68 o -9 1 0 2886.73 2835.81 116.91 o -8 1 0 2169.40 2284.39 73.12 o -7 1 0 1422.43 1363.23 50.77 o -6 1 0 854.07 899.14 28.89 o -5 1 0 2.59 18.38 11.24 o -4 1 0 1836.35 1798.49 37.04 o -3 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11096.88 11935.82 522.23 o 6 4 0 1667.61 1651.68 59.87 o 7 4 0 585.43 587.74 39.52 o 8 4 0 50.22 30.52 21.56 o 9 4 0 1028.86 968.13 56.02 o -8 5 0 679.13 763.75 80.54 o -7 5 0 1791.60 1893.68 52.70 o -6 5 0 4201.97 4369.63 106.93 o -5 5 0 4716.49 4692.47 85.03 o -4 5 0 6234.13 6448.82 106.31 o -3 5 0 3013.30 3125.45 58.46 o -2 5 0 3329.54 3389.29 62.10 o -1 5 0 2173.75 2189.27 43.50 o 0 5 0 3747.35 3919.41 67.52 o 1 5 0 8352.93 8219.20 125.52 o 2 5 0 17295.93 16814.88 387.62 o 3 5 0 5399.99 5095.49 84.95 o 4 5 0 7498.66 7732.19 160.03 o 5 5 0 530.39 704.97 80.09 o 6 5 0 10.14 52.95 27.53 o 7 5 0 146.66 134.25 26.31 o 8 5 0 559.20 486.31 40.99 o 9 5 0 1062.00 1010.60 68.25 o -8 6 0 1868.09 1852.85 98.67 o -7 6 0 2277.35 2388.22 107.62 o -6 6 0 2626.86 2744.45 102.68 o -5 6 0 2544.36 2591.29 65.54 o -4 6 0 1781.28 1799.75 43.93 o -3 6 0 253.73 274.67 17.07 o -2 6 0 154.66 155.15 14.06 o -1 6 0 10253.12 9980.18 151.88 o 0 6 0 5731.66 5758.34 116.66 o 1 6 0 14781.90 14368.49 620.56 o 2 6 0 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165.38 o 2 8 0 48.02 45.49 18.95 o 3 8 0 0.74 4.37 18.09 o 4 8 0 480.10 556.02 38.76 o 5 8 0 1287.64 1325.15 58.40 o 6 8 0 2104.20 2027.71 76.89 o 7 8 0 2149.48 2301.78 85.44 o 8 8 0 1479.23 1612.95 74.25 o -7 9 0 301.80 286.49 53.13 o -6 9 0 1.82 -20.05 27.75 o -5 9 0 461.91 379.16 51.43 o -4 9 0 1716.01 1855.17 61.24 o -3 9 0 2820.82 2899.44 78.60 o -2 9 0 5188.36 5124.74 113.81 o -1 9 0 2067.64 2134.07 62.97 o 0 9 0 3530.06 3592.35 114.70 o 1 9 0 379.25 399.44 28.09 o 2 9 0 31.21 17.46 13.39 o 3 9 0 269.91 268.53 44.35 o 4 9 0 1313.51 1259.05 56.56 o 5 9 0 1824.59 1695.81 67.96 o 6 9 0 2129.11 2138.92 87.51 o 7 9 0 1149.46 1184.07 65.45 o -5 10 0 993.72 932.20 76.24 o -4 10 0 2202.33 2325.24 111.92 o -3 10 0 2395.70 2416.47 73.19 o -2 10 0 2687.07 2567.58 74.38 o -1 10 0 495.50 503.93 32.85 o 0 10 0 562.28 549.81 63.83 o 2 10 0 481.19 585.40 40.95 o 3 10 0 771.23 824.70 62.65 o 4 10 0 1712.22 1840.65 72.83 o 5 10 0 1955.17 1886.39 110.45 o 6 10 0 1227.83 1261.64 74.14 o -5 11 0 1061.30 1049.45 83.26 o -4 11 0 2267.06 2369.08 117.25 o -3 11 0 1812.52 1815.35 97.76 o -2 11 0 318.35 348.96 32.41 o -1 11 0 326.45 314.84 31.06 o 0 11 0 26.69 32.56 19.06 o 1 11 0 331.07 382.70 31.93 o 2 11 0 1863.93 2008.50 96.06 o 3 11 0 2858.11 2985.56 122.57 o 4 11 0 2346.78 2527.90 114.42 o 5 11 0 1395.54 1525.46 90.51 o -3 12 0 777.37 789.35 73.07 o -2 12 0 10.76 8.50 29.34 o -1 12 0 18.81 35.03 26.11 o 0 12 0 456.65 487.18 46.90 o 1 12 0 1597.63 1757.92 64.11 o 2 12 0 1020.43 1049.11 74.20 o 3 12 0 1285.81 1326.54 82.02 o 4 12 0 578.29 653.41 66.04 o 0 13 0 1077.81 1249.15 84.85 o 1 13 0 936.44 1110.85 78.05 o -3 -12 1 193.78 217.96 46.90 o -2 -12 1 524.05 596.21 62.42 o -1 -12 1 875.74 912.60 49.42 o 0 -12 1 1326.30 1372.11 58.91 o 1 -12 1 1470.42 1551.20 111.98 o 2 -12 1 705.35 858.68 73.52 o -5 -11 1 14.96 39.20 34.89 o -4 -11 1 18.65 -14.84 30.36 o -3 -11 1 728.73 747.55 64.12 o -2 -11 1 1181.74 1232.97 78.05 o -1 -11 1 1680.04 1723.34 62.92 o 0 -11 1 1814.42 1771.40 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