#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:46:20 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181288 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/66/2236651.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_2236651_Fobs loop_ _publ_author_name 'Benslimane, Meriem' 'Merazig, Hocine' 'Daran, Jean-Claude' 'Zeghouan, Ouahida' _publ_section_title ; 4-(Dimethylamino)pyridinium octaaquaerbium(III) tetrachloride monohydrate ; _journal_coeditor_code SU2511 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1388 _journal_page_last m1389 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 105.831 _cell_angle_beta 101.498 _cell_angle_gamma 90.919 _cell_length_a 7.8775 _cell_length_b 9.3601 _cell_length_c 15.2593 _exptl_crystal_F_000 586.00 _reflns_d_resolution_high 0.8001 _cod_data_source_file su2511Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Er1 in P-1 New: P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 199.78 _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 24516.98 23152.47 187.01 o 3 0 0 1736.23 1685.93 20.92 o 4 0 0 5421.45 5419.83 66.16 o 5 0 0 5484.55 5253.91 50.45 o 6 0 0 96.72 107.33 10.03 o 7 0 0 8102.95 8328.87 97.57 o 8 0 0 1599.00 1582.60 52.24 o 9 0 0 4026.74 4138.78 130.56 o -9 1 0 52.31 30.20 17.58 o -8 1 0 2429.82 2374.38 61.35 o -7 1 0 2302.29 2394.51 56.75 o -6 1 0 1899.84 1912.59 37.78 o -5 1 0 6774.04 6854.88 71.70 o -4 1 0 104.61 103.69 7.03 o -3 1 0 8622.96 8396.98 52.47 o -2 1 0 433.19 461.27 8.03 o -1 1 0 17985.87 14233.36 632.28 o 1 1 0 7714.07 7558.44 65.74 o 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4603.73 72.73 o -5 5 0 546.18 556.34 20.37 o -4 5 0 3578.03 3514.75 41.73 o -3 5 0 1065.79 1104.95 22.30 o -2 5 0 213.70 210.87 10.62 o -1 5 0 14202.10 13914.40 113.79 o 0 5 0 2748.86 2887.30 42.80 o 1 5 0 17946.21 17781.41 105.81 o 2 5 0 8.51 13.00 5.68 o 3 5 0 5201.21 5188.18 48.31 o 4 5 0 18.98 17.58 5.39 o 5 5 0 2008.99 2065.98 40.55 o 6 5 0 169.60 161.74 15.53 o 7 5 0 231.15 237.96 18.98 o 8 5 0 1998.18 1874.77 60.44 o -8 6 0 196.37 165.23 55.01 o -7 6 0 2099.03 2060.12 76.91 o -6 6 0 6.64 10.30 9.91 o -5 6 0 2680.86 2805.31 56.46 o -4 6 0 170.67 186.47 12.17 o -3 6 0 3360.27 3423.47 65.77 o -2 6 0 577.95 606.72 20.25 o -1 6 0 1179.82 1166.89 31.82 o 0 6 0 7072.69 6907.77 81.93 o 1 6 0 751.52 747.62 23.06 o 2 6 0 2856.85 2952.49 59.11 o 3 6 0 179.50 184.57 13.30 o 4 6 0 2209.69 2293.38 43.83 o 5 6 0 1066.66 1054.33 35.58 o 6 6 0 428.50 455.39 27.32 o 7 6 0 2920.21 2851.63 63.26 o -7 7 0 1488.89 1466.95 62.96 o -6 7 0 6829.48 6814.05 109.84 o -5 7 0 5281.42 5343.76 72.09 o -4 7 0 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