#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2203577.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_2203577_Fobs loop_ _publ_author_name 'Vinodu, Mikki' 'Goldberg, Israel' _publ_section_title ; A dimethyl sulfoxide/chloroform clathrate of (dimethyl sulfoxide)(tetraphenylporphyrinato)zinc(II) ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m579 _journal_page_last m581 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 87.961 _cell_angle_beta 81.598 _cell_angle_gamma 75.290 _cell_length_a 10.9120 _cell_length_b 11.1000 _cell_length_c 17.4260 _exptl_crystal_F_000 874.89 _reflns_d_resolution_high 0.7829 _[local]_cod_data_source_file cv6295Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mi42' _shelx_refln_list_code 4 _shelx_f_calc_maximum 212.34 _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 0 813.94 788.80 22.16 o 3 0 0 9236.81 8911.26 211.73 o 4 0 0 5324.37 5531.41 139.31 o 5 0 0 2084.42 2398.49 66.38 o 6 0 0 34.74 46.78 8.93 o 7 0 0 2137.47 2240.63 71.17 o 8 0 0 1680.86 1569.79 53.72 o 9 0 0 391.90 371.50 23.75 o 10 0 0 344.63 372.92 26.18 o 11 0 0 637.34 665.93 39.44 o 12 0 0 25.93 -9.87 18.97 o 13 0 0 51.39 42.49 31.65 o -13 1 0 43.27 51.80 32.11 o -12 1 0 370.17 342.17 30.54 o -11 1 0 212.15 252.34 24.27 o -10 1 0 26.62 11.07 13.53 o -9 1 0 4220.38 4435.19 134.61 o -8 1 0 1480.91 1460.44 54.63 o -7 1 0 368.63 419.00 20.18 o -6 1 0 1696.12 1747.41 52.55 o -5 1 0 121.70 238.44 12.94 o -4 1 0 2275.10 2206.92 59.05 o -3 1 0 795.60 751.20 24.31 o -2 1 0 7488.50 7679.67 183.60 o -1 1 0 16.95 17.97 1.67 o 2 1 0 47.99 74.84 5.97 o 3 1 0 96.51 122.47 7.91 o 4 1 0 599.79 605.06 21.22 o 5 1 0 860.70 760.67 26.52 o 6 1 0 1155.53 1020.36 33.85 o 7 1 0 1061.16 1041.73 38.18 o 8 1 0 303.33 332.66 21.13 o 9 1 0 61.55 55.40 14.49 o 10 1 0 10.84 -4.86 15.22 o 11 1 0 20.65 3.33 16.81 o 12 1 0 73.05 69.41 20.53 o 13 1 0 115.63 109.73 36.15 o -12 2 0 0.25 12.17 17.97 o -11 2 0 166.87 136.20 22.14 o -10 2 0 898.76 1005.45 41.42 o -9 2 0 0.92 -3.02 11.34 o -8 2 0 218.04 200.50 16.05 o -7 2 0 934.29 912.36 33.50 o -6 2 0 134.70 109.99 10.34 o -5 2 0 1.04 2.57 6.04 o -4 2 0 538.28 669.76 21.69 o -3 2 0 11723.23 11115.30 220.88 o -2 2 0 4654.48 4537.55 96.30 o -1 2 0 428.10 371.97 10.46 o 0 2 0 2797.08 2555.48 46.09 o 1 2 0 10124.91 9831.99 227.29 o 2 2 0 2098.87 1993.50 53.93 o 3 2 0 27.09 18.18 6.09 o 4 2 0 1254.98 1246.61 40.03 o 5 2 0 6273.46 6224.62 157.51 o 6 2 0 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