#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2215013.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_2215013_Fobs loop_ _publ_author_name 'Xu, Guang-Jun' 'Xie, Ming-Jin' 'Feng, Li' 'Yan, Shi-Ping' 'Liao, Dai-Zheng' _publ_section_title ; Dichlorido(dimethyl sulfoxide-\kO)(1,10-phenanthroline-5,6-dione-\k^2^N,N')copper(II) dimethyl sulfoxide monohydrate ; _journal_coeditor_code BT2463 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2313 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 61.405 _cell_angle_beta 76.169 _cell_angle_gamma 86.688 _cell_length_a 7.2127 _cell_length_b 13.2855 _cell_length_c 13.3159 _exptl_crystal_F_000 530.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file bt2463Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 041112A in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 240.30 _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 1 0 0 4995.45 4947.52 104.74 o 2 0 0 9003.04 8974.11 288.81 o 3 0 0 4794.90 4853.80 79.78 o 4 0 0 126.41 143.53 10.58 o 5 0 0 243.60 259.91 27.25 o 6 0 0 1296.31 1268.66 34.24 o 7 0 0 121.08 145.12 26.21 o 8 0 0 9.68 9.60 22.98 o -8 1 0 0.22 -4.46 21.17 o -7 1 0 22.26 19.23 12.93 o -6 1 0 1.21 6.76 11.04 o -5 1 0 241.76 226.29 14.43 o -4 1 0 95.80 90.30 10.71 o -3 1 0 4174.00 4052.46 68.40 o -2 1 0 2249.26 2300.08 45.31 o -1 1 0 14436.15 13478.52 380.44 o 0 1 0 1610.48 -0.74 0.80 o 1 1 0 3354.53 3643.88 78.42 o 2 1 0 4050.22 4115.93 80.55 o 3 1 0 0.76 1.93 3.82 o 4 1 0 3130.12 3301.30 48.36 o 5 1 0 979.56 998.85 27.57 o 6 1 0 4.23 7.80 16.71 o 7 1 0 1496.51 1474.29 57.41 o 8 1 0 7.38 48.50 23.45 o -8 2 0 0.85 -13.07 14.71 o -7 2 0 168.91 179.41 23.43 o -6 2 0 227.75 210.62 16.22 o -5 2 0 465.28 450.88 18.84 o -4 2 0 1005.25 950.49 32.53 o -3 2 0 2748.73 2635.28 48.24 o -2 2 0 1204.12 1122.88 23.16 o -1 2 0 0.56 9.85 4.62 o 0 2 0 394.18 415.57 16.40 o 1 2 0 680.68 563.28 23.16 o 2 2 0 780.59 809.61 25.84 o 3 2 0 3021.24 3058.27 54.91 o 4 2 0 7041.98 7661.81 160.14 o 5 2 0 6.77 15.76 14.06 o 6 2 0 628.95 647.92 34.97 o 7 2 0 54.69 80.55 22.34 o 8 2 0 28.44 39.21 23.45 o -8 3 0 72.64 93.37 30.64 o -7 3 0 138.73 148.80 18.15 o -6 3 0 1146.12 1094.83 32.35 o -5 3 0 57.72 47.18 11.70 o -4 3 0 2.23 -4.34 7.65 o -3 3 0 1612.88 1494.49 31.80 o -2 3 0 5890.31 5466.19 79.57 o -1 3 0 701.25 700.05 16.47 o 0 3 0 208.88 222.04 6.48 o 1 3 0 5648.98 5759.03 228.77 o 2 3 0 138.66 121.38 10.69 o 3 3 0 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