#------------------------------------------------------------------------------ #$Date: 2011-08-08 08:56:15 +0300 (Mon, 08 Aug 2011) $ #$Revision: 23417 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2230711.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_2230711_Fobs loop_ _publ_author_name 'Shan, Wen-Wen' 'Xiong, Han-Lin' 'Mei, Chong-Zhen' _publ_section_title ; Poly[[hexaaquabis(\m~3~-benzene-1,3,5-tricarboxylato-\k^3^O^1^:O^3^:O^5^)bis(5,5'-dimethyl-2,2'-bipyridine-\k^2^N,N')trizinc] hexahydrate] ; _journal_coeditor_code HY2439 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m921 _journal_page_last m922 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 68.910 _cell_angle_beta 74.848 _cell_angle_gamma 81.834 _cell_length_a 10.2454 _cell_length_b 10.5799 _cell_length_c 12.6580 _exptl_crystal_F_000 616.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file hy2439Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 208.34 _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 2.03 21.64 5.40 o 3 0 0 3931.83 4100.10 57.25 o 4 0 0 111.90 92.76 5.80 o 5 0 0 5251.52 5137.97 71.88 o 6 0 0 483.04 423.66 13.15 o 7 0 0 0.56 2.18 2.31 o 8 0 0 4205.10 4333.68 156.60 o 9 0 0 54.22 61.30 19.36 o 10 0 0 21.53 0.00 18.58 o 11 0 0 168.37 191.84 37.94 o -11 1 0 456.20 416.06 53.75 o -10 1 0 16.67 25.68 16.78 o -9 1 0 406.96 509.30 53.10 o -8 1 0 265.71 259.52 36.07 o -7 1 0 189.36 161.19 27.42 o -6 1 0 1498.07 1337.88 70.46 o -5 1 0 533.34 574.22 41.04 o -4 1 0 20.60 7.14 6.78 o -3 1 0 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105.11 81.27 19.12 o -4 10 0 221.66 247.31 30.53 o -3 10 0 160.91 181.83 26.38 o -2 10 0 32.36 41.39 19.20 o -1 10 0 1032.93 1040.61 57.26 o 0 10 0 134.52 153.49 38.17 o 1 10 0 139.53 105.57 21.35 o 2 10 0 1407.43 1376.01 45.28 o 3 10 0 2.53 11.41 9.14 o 4 10 0 206.89 194.72 21.12 o 5 10 0 253.91 286.53 21.71 o 6 10 0 26.99 50.70 14.82 o -3 11 0 18.59 8.12 14.11 o -2 11 0 237.00 274.54 32.38 o -1 11 0 222.64 300.40 33.63 o 0 11 0 0.20 25.20 16.71 o 1 11 0 318.53 430.22 38.77 o 2 11 0 2.49 0.00 11.86 o 3 11 0 77.20 114.91 15.60 o 4 11 0 820.27 870.15 44.67 o -3 -11 1 10.58 7.32 13.86 o -2 -11 1 610.86 631.58 32.89 o -1 -11 1 0.75 2.18 17.03 o 0 -11 1 44.59 76.91 17.23 o 1 -11 1 298.03 249.10 30.73 o 2 -11 1 43.63 33.05 24.39 o -5 -10 1 836.99 879.92 53.74 o -4 -10 1 33.43 43.03 13.63 o -3 -10 1 185.25 176.93 17.65 o -2 -10 1 623.28 579.89 34.26 o -1 -10 1 30.81 50.69 14.84 o 0 -10 1 617.15 626.25 74.37 o 1 -10 1 291.93 269.02 45.94 o 2 -10 1 57.00 35.60 16.59 o 3 -10 1 921.71 928.02 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