#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/03/2220310.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_2220310_Fobs loop_ _publ_author_name 'Li, Ming' 'Ha, Wuzu' 'Chang, Liang' 'Yuan, Liangjie' _publ_section_title ; catena-Poly[[[aqua(1,10-phenanthroline-\k^2^N,N')cadmium(II)]-\m-pyridine-2,3-dicarboxylato-\k^4^N,O^2^:O^3^,O^3'^] dihydrate] ; _journal_coeditor_code PV2111 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1554 _journal_page_last m1555 _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 70.934 _cell_angle_beta 77.940 _cell_angle_gamma 68.698 _cell_length_a 7.8154 _cell_length_b 10.5854 _cell_length_c 13.0681 _exptl_crystal_F_000 512.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file pv2111Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 70314CSP2_0m in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 188.91 _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 16128.61 17164.06 279.86 o 3 0 0 16774.53 17323.00 276.67 o 4 0 0 42.33 18.69 3.04 o 5 0 0 121.03 130.58 4.21 o 6 0 0 324.37 350.84 11.25 o 7 0 0 950.72 963.15 22.87 o 9 0 0 30.17 19.05 5.25 o -9 1 0 370.30 368.04 18.25 o -8 1 0 82.30 59.04 7.36 o -6 1 0 1316.02 1336.64 27.10 o -5 1 0 1331.80 1359.14 26.36 o -4 1 0 26.29 36.49 3.88 o -3 1 0 5249.38 5468.36 115.36 o -2 1 0 6760.06 6796.02 126.46 o -1 1 0 2112.66 2199.85 34.30 o 1 1 0 7545.04 7452.87 120.19 o 2 1 0 4913.33 5227.58 85.72 o 3 1 0 38.96 36.89 2.74 o 4 1 0 3174.75 3209.12 56.28 o 5 1 0 1636.26 1734.82 34.07 o 6 1 0 97.40 87.46 4.07 o 7 1 0 563.29 589.20 17.10 o -8 2 0 520.29 498.63 21.06 o -7 2 0 105.89 118.98 9.51 o -6 2 0 275.91 295.66 8.66 o -5 2 0 1576.79 1641.56 30.40 o -4 2 0 509.35 528.01 8.69 o -3 2 0 186.82 213.62 4.37 o -2 2 0 4001.07 4026.03 45.28 o -1 2 0 4007.08 3726.88 117.73 o 0 2 0 59.42 61.33 1.65 o 1 2 0 3525.80 3445.10 52.20 o 2 2 0 5425.99 5344.51 200.33 o 3 2 0 1334.70 1387.19 26.74 o 4 2 0 303.47 313.02 9.70 o 5 2 0 2113.02 2037.71 39.34 o 6 2 0 1405.80 1384.26 29.98 o 7 2 0 99.32 87.37 6.08 o 8 2 0 416.98 460.74 16.50 o -8 3 0 201.93 193.75 13.24 o -7 3 0 621.12 591.72 22.62 o -6 3 0 282.81 264.26 13.60 o -5 3 0 235.06 249.23 6.79 o -4 3 0 2098.58 2131.58 28.53 o -3 3 0 2715.78 2792.89 28.15 o -2 3 0 82.01 84.82 3.46 o -1 3 0 3610.45 3648.26 37.89 o 0 3 0 9629.61 9627.60 123.31 o 1 3 0 204.32 185.10 3.02 o 2 3 0 194.44 212.29 6.68 o 3 3 0 5821.27 5839.99 69.18 o 4 3 0 1961.84 1926.26 33.95 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0 151.25 155.64 8.80 o 8 5 0 1520.30 1444.52 34.68 o 9 5 0 339.03 370.42 15.57 o -6 6 0 15.24 16.79 4.92 o -5 6 0 111.49 118.95 9.33 o -4 6 0 656.69 682.14 22.17 o -3 6 0 1219.87 1256.69 19.42 o -2 6 0 35.07 36.23 2.61 o -1 6 0 1958.52 1950.12 20.87 o 0 6 0 2643.11 2659.29 27.03 o 1 6 0 0.58 0.00 0.59 o 2 6 0 767.05 767.68 10.08 o 3 6 0 2039.48 1977.75 62.08 o 4 6 0 348.24 341.73 11.75 o 5 6 0 506.26 503.15 15.61 o 6 6 0 1554.99 1469.51 33.41 o 7 6 0 244.55 235.08 11.07 o 8 6 0 115.90 107.80 7.96 o 9 6 0 605.75 585.89 20.56 o -6 7 0 367.95 364.70 18.11 o -5 7 0 182.97 152.75 10.91 o -4 7 0 197.08 198.35 11.36 o -3 7 0 684.02 687.63 21.55 o -2 7 0 887.04 880.61 15.17 o -1 7 0 51.28 52.49 3.04 o 0 7 0 588.73 590.35 8.53 o 1 7 0 1684.42 1630.71 18.34 o 2 7 0 0.18 1.14 0.72 o 3 7 0 844.24 850.43 14.80 o 4 7 0 1188.88 1205.38 19.69 o 5 7 0 256.73 267.82 11.07 o 6 7 0 557.86 543.67 17.55 o 7 7 0 651.27 630.01 20.05 o 8 7 0 378.05 369.10 15.27 o 9 7 0 18.13 10.91 4.08 o -5 8 0 145.23 153.33 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20.78 4.08 o 6 10 0 333.00 351.78 14.88 o 7 10 0 757.42 746.94 23.78 o 8 10 0 145.85 144.30 10.02 o 1 11 0 646.87 651.53 20.47 o 2 11 0 259.11 250.98 7.72 o 3 11 0 43.92 46.11 3.75 o 4 11 0 814.31 807.04 19.01 o 5 11 0 462.18 482.50 17.27 o 6 11 0 33.28 39.98 5.58 o 7 11 0 337.81 331.49 15.33 o 1 12 0 323.56 326.62 14.67 o 2 12 0 388.60 396.96 16.55 o 3 12 0 162.99 156.88 8.07 o 4 12 0 101.99 103.06 5.78 o 5 12 0 314.05 331.48 14.26 o 6 12 0 258.87 294.00 14.14 o -5 -12 1 11.71 14.88 4.03 o -4 -12 1 218.32 250.00 11.84 o -3 -12 1 467.11 495.36 23.24 o -2 -12 1 85.90 104.09 8.83 o -7 -11 1 54.63 75.76 7.57 o -6 -11 1 540.87 566.81 19.93 o -5 -11 1 240.84 234.47 11.66 o -4 -11 1 3.80 2.92 2.37 o -3 -11 1 265.53 252.85 11.14 o -2 -11 1 209.70 221.99 7.47 o -1 -11 1 64.53 77.08 7.16 o -8 -10 1 520.72 516.10 19.78 o -7 -10 1 96.55 112.83 8.50 o -6 -10 1 127.75 137.41 9.04 o -5 -10 1 466.00 486.09 17.06 o -4 -10 1 323.37 333.51 9.77 o -3 -10 1 46.84 46.45 3.65 o -2 -10 1 437.58 425.90 10.21 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