#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:59:55 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181210 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/89/2228913.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_2228913_Fobs loop_ _publ_author_name 'Shen, Fwu Ming' 'Lush, Shie Fu' _publ_section_title ; 1,10-Phenanthrolin-1-ium nitrate--aquabis(4-hydroxybenzoato-\k^2^O,O')(nitrato-\k^2^O,O')(1,10-phenanthroline-\k^2^N,N')erbium(III)--1,10-phenanthroline--water (1/1/0.5/2) ; _journal_coeditor_code XU5103 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m86 _journal_page_last m87 _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 77.108 _cell_angle_beta 84.790 _cell_angle_gamma 67.250 _cell_length_a 10.9464 _cell_length_b 11.3682 _cell_length_c 19.2638 _exptl_crystal_F_000 1076.00 _reflns_d_resolution_high 0.8347 _cod_data_source_file xu5103Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 903 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 305.06 _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 23576.63 20256.61 221.87 o 3 0 0 634.54 1079.01 28.91 o 4 0 0 3601.92 3675.46 45.25 o 5 0 0 4096.44 4993.21 111.40 o 6 0 0 7577.42 8125.68 88.73 o 7 0 0 2603.44 2941.78 71.51 o 8 0 0 3982.55 3881.73 74.47 o 9 0 0 3467.59 3668.00 80.69 o 10 0 0 241.05 201.46 73.61 o 11 0 0 3025.53 3082.29 129.08 o 12 0 0 123.71 123.30 169.90 o -11 1 0 845.71 981.53 170.33 o -10 1 0 2101.34 1962.02 124.91 o -9 1 0 763.16 638.41 89.62 o -8 1 0 4746.99 4573.19 114.69 o -7 1 0 184.00 186.33 69.71 o -6 1 0 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108.24 o 4 8 0 1139.70 1106.29 120.55 o 5 8 0 4979.95 4742.33 162.55 o 6 8 0 3239.91 3378.45 93.86 o 7 8 0 970.25 842.47 76.11 o 8 8 0 2541.31 2652.63 156.43 o 9 8 0 70.23 35.13 138.33 o 10 8 0 2558.73 2455.38 121.75 o 11 8 0 155.94 229.83 103.13 o 12 8 0 1321.62 1358.15 121.88 o -5 9 0 4082.55 4042.33 148.80 o -4 9 0 327.07 329.17 106.31 o -3 9 0 4344.02 3848.51 140.46 o -2 9 0 615.66 525.32 145.54 o -1 9 0 2464.37 2507.62 161.64 o 0 9 0 2029.79 1968.08 154.07 o 1 9 0 3764.01 3877.17 169.24 o 2 9 0 2491.49 2531.32 150.94 o 3 9 0 641.48 527.86 88.54 o 4 9 0 2862.13 2780.39 110.72 o 5 9 0 716.65 742.60 138.80 o 6 9 0 7409.85 7425.08 131.25 o 7 9 0 824.55 706.09 77.98 o 8 9 0 2156.96 2406.36 165.12 o 9 9 0 96.29 64.48 145.92 o 10 9 0 1524.57 1676.22 124.28 o 11 9 0 224.75 204.70 122.01 o 12 9 0 1236.14 1080.91 125.90 o -4 10 0 1372.90 1424.70 128.90 o -3 10 0 390.61 334.92 111.77 o -2 10 0 3319.44 3578.37 198.21 o -1 10 0 65.34 65.75 145.09 o 0 10 0 5986.34 6128.84 219.54 o 1 10 0 77.01 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