#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/35/2013524.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_2013524_Fobs loop_ _publ_author_name 'Deluzet, Andr\'e' 'Guillou, Olivier' _publ_section_title ; catena-Poly[[bis[pentaaquaerbium(III)]-\m-benzenehexacarboxylato] tetrahydrate] ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m277 _journal_page_last m279 _journal_volume 59 _journal_year 2003 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.339 _cell_angle_gamma 90.000 _cell_length_a 8.4499 _cell_length_b 9.2595 _cell_length_c 16.2911 _exptl_crystal_F_000 832.00 _reflns_d_resolution_high 0.7098 _[local]_cod_data_source_file ta1398Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' DD79' _shelx_refln_list_code 4 _shelx_f_calc_maximum 267.82 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, z+1/2' '-x, -y, -z' '-x-1/2, y-1/2, -z-1/2' 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 39843.58 36805.52 1786.08 o 4 0 0 5211.91 4766.48 258.65 o 6 0 0 12379.74 11990.94 399.65 o 8 0 0 10393.36 10726.49 353.98 o 10 0 0 8159.41 8388.37 447.77 o 1 1 0 32161.63 29730.56 444.19 o 2 1 0 5195.47 4456.88 69.42 o 3 1 0 8369.48 8701.19 151.85 o 4 1 0 12854.91 12548.20 229.72 o 5 1 0 16.77 36.67 11.59 o 6 1 0 6106.64 5434.18 193.32 o 7 1 0 5159.71 5293.11 160.57 o 8 1 0 1097.36 1119.82 86.71 o 9 1 0 6205.68 6494.85 221.00 o 10 1 0 62.76 20.61 52.83 o 11 1 0 2799.53 2999.20 178.71 o 0 2 0 7246.39 7905.32 271.92 o 1 2 0 9930.36 9952.52 185.08 o 2 2 0 6727.40 6376.79 103.19 o 3 2 0 37172.41 36759.09 591.76 o 4 2 0 161.52 178.54 12.72 o 5 2 0 36567.02 35085.15 589.39 o 6 2 0 48.86 47.08 12.07 o 7 2 0 9037.09 9836.96 292.61 o 8 2 0 2691.43 2634.94 122.01 o 9 2 0 563.22 575.63 64.21 o 10 2 0 1413.45 1378.09 109.60 o 11 2 0 940.02 703.24 99.73 o 1 3 0 12901.25 14627.45 264.14 o 2 3 0 17861.94 16078.83 274.66 o 3 3 0 528.26 407.22 20.28 o 4 3 0 36893.67 36564.97 554.14 o 5 3 0 15.43 17.00 14.58 o 6 3 0 20684.94 20399.54 361.75 o 7 3 0 168.03 199.95 18.33 o 8 3 0 1117.13 1196.87 95.41 o 9 3 0 7.36 50.75 58.46 o 10 3 0 858.56 760.23 78.69 o 11 3 0 37.93 -40.35 77.13 o 0 4 0 27661.42 28096.83 818.71 o 1 4 0 1293.13 1295.21 60.49 o 2 4 0 26718.69 28160.67 497.96 o 3 4 0 7488.85 7500.85 125.60 o 4 4 0 24.55 24.40 24.47 o 5 4 0 7611.78 7711.64 143.70 o 6 4 0 297.78 345.39 24.63 o 7 4 0 4026.96 4343.72 105.26 o 8 4 0 5156.56 5443.40 183.31 o 9 4 0 291.72 204.81 77.21 o 10 4 0 2968.86 3288.60 232.39 o 11 4 0 384.21 258.77 87.11 o 1 5 0 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