#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/95/2209550.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_2209550_Fobs loop_ _publ_author_name 'Yang, E.' 'Yang, Fa-Fu' 'Chen, Shun-Yu' _publ_section_title ; Poly[\m-aqua-aqua(\m~4~-2-oxidobenzene-1,3-dicarboxylato)(\m~2~-2-oxidobenzene-1,3-dicarboxylato)cadmium(II)dicopper(II)] ; _journal_coeditor_code HK2059 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1586 _journal_page_last m1588 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 102.026 _cell_angle_beta 109.877 _cell_angle_gamma 103.958 _cell_length_a 8.2720 _cell_length_b 10.3620 _cell_length_c 11.3730 _exptl_crystal_F_000 616.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file hk2059Isup2.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 213.14 _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 0 436.75 446.82 8.70 o 3 0 0 1057.61 1024.31 55.84 o 4 0 0 1224.04 1226.49 39.69 o 5 0 0 5472.19 5539.89 93.21 o 6 0 0 4068.44 4312.58 115.74 o 7 0 0 28.78 19.99 9.94 o 8 0 0 1831.47 1902.04 55.44 o 9 0 0 304.72 303.26 26.68 o -9 1 0 1.60 -5.63 18.13 o -8 1 0 15.04 29.63 14.73 o -7 1 0 106.64 110.38 20.84 o -6 1 0 2285.62 2382.45 49.84 o -5 1 0 3406.88 3513.16 66.83 o -4 1 0 2553.52 2509.25 44.78 o -3 1 0 4078.78 3950.76 82.04 o -2 1 0 16354.55 15081.03 156.88 o 1 1 0 2944.51 2865.44 45.32 o 2 1 0 3667.07 3614.05 49.89 o 3 1 0 3299.04 3006.31 43.37 o 4 1 0 797.66 813.32 29.33 o 6 1 0 5700.25 5915.48 89.45 o 7 1 0 14.15 18.70 13.60 o 8 1 0 5.00 25.87 15.30 o 9 1 0 65.52 41.98 15.54 o -9 2 0 482.01 531.20 49.59 o -8 2 0 1493.60 1612.47 73.45 o -7 2 0 2004.60 2094.29 76.05 o -6 2 0 114.16 99.75 16.68 o -5 2 0 265.39 266.40 18.04 o 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1464.42 1475.76 44.02 o -1 10 0 1016.66 972.68 80.27 o 0 10 0 26.83 32.09 18.23 o 1 10 0 15.10 10.94 18.02 o 2 10 0 463.44 434.63 44.38 o 3 10 0 2356.18 2344.00 94.39 o -8 11 0 858.23 748.58 38.44 o -7 11 0 680.00 693.52 91.21 o -6 11 0 23.04 17.34 12.24 o -5 11 0 981.78 970.07 37.90 o -4 11 0 204.60 222.32 24.11 o -3 11 0 44.68 57.04 15.03 o -2 11 0 435.36 427.34 43.86 o -1 11 0 283.82 267.01 40.73 o 0 11 0 3589.68 3488.29 107.72 o 1 11 0 2849.78 2926.46 108.14 o 2 11 0 617.69 705.08 56.46 o -7 12 0 107.94 149.84 21.28 o -6 12 0 161.02 178.56 37.19 o -5 12 0 523.98 575.37 50.84 o -4 12 0 854.17 827.38 58.24 o -3 12 0 1574.59 1647.26 81.36 o -2 12 0 2530.24 2730.92 104.07 o -1 12 0 1394.67 1520.06 78.45 o 0 12 0 148.25 167.83 32.71 o -4 13 0 3.55 27.29 21.67 o -3 13 0 1196.89 1129.29 70.95 o -2 13 0 2427.43 2368.49 99.49 o 2 -13 1 1076.00 1089.39 68.65 o 3 -13 1 1774.06 1801.44 88.13 o 4 -13 1 51.28 57.92 31.57 o 5 -13 1 940.30 928.64 65.63 o -1 -12 1 16.30 43.23 23.65 o 0 -12 1 12.45 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