#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/31/2203121.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_2203121_Fobs loop_ _publ_author_name 'Xie, Lin-Ming' 'He, Hong-Yin' 'Zhou, Yi-Li' 'Zhu, Long-Guan' _publ_section_title ; cis-Diaquabis(4-cyanobenzoato)(1,10-phenanthroline)cobalt(II) ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m105 _journal_page_last m107 _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 96.987 _cell_angle_beta 95.358 _cell_angle_gamma 102.126 _cell_length_a 7.6930 _cell_length_b 8.9579 _cell_length_c 18.5382 _exptl_crystal_F_000 582.00 _reflns_d_resolution_high 0.7967 _[local]_cod_data_source_file tk6146Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cd23417 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 191.87 _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 3672.55 4162.56 38.65 o 2 0 0 6157.34 6996.59 174.45 o 3 0 0 19.69 23.10 12.49 o 4 0 0 1126.74 772.96 366.19 o 5 0 0 64.84 48.90 18.41 o 6 0 0 259.68 271.58 19.91 o 7 0 0 79.16 90.99 18.19 o 8 0 0 3.22 15.80 16.78 o -9 1 0 122.56 127.48 37.93 o -8 1 0 31.75 37.93 20.59 o -7 1 0 1.82 4.14 8.45 o -6 1 0 837.23 857.06 31.72 o -5 1 0 1010.61 1073.99 71.87 o -4 1 0 1818.15 1940.79 45.29 o -3 1 0 2.31 5.72 3.77 o -2 1 0 31794.59 33665.96 782.10 o -1 1 0 1721.82 1765.17 38.33 o 1 1 0 4082.47 3978.03 120.07 o 2 1 0 54.50 48.98 5.53 o 3 1 0 105.38 102.90 8.97 o 4 1 0 210.88 194.54 17.18 o 5 1 0 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32.26 o -1 -4 22 10.84 -5.75 27.31 o 0 -4 22 123.09 140.61 44.09 o 1 -4 22 1.54 17.10 25.04 o -3 -3 22 0.04 -3.08 32.01 o -2 -3 22 4.18 6.40 23.99 o -1 -3 22 12.33 30.39 27.96 o 0 -3 22 28.32 44.33 27.88 o 1 -3 22 28.41 22.29 33.39 o -3 -2 22 48.87 65.24 38.01 o -2 -2 22 176.38 279.45 55.60 o -1 -2 22 94.79 117.03 38.42 o 0 -2 22 60.09 82.83 35.98 o -3 -1 22 70.52 119.14 42.79 o -2 -1 22 103.18 116.79 38.33 o -1 -1 22 2.33 2.03 21.72 o -3 0 22 1.89 0.57 23.83 o -2 0 22 5.47 15.48 22.94 o -3 1 22 38.45 22.77 28.37 o -2 1 22 34.02 103.58 43.60 o 1 1 22 13.24 6.08 34.20 o -2 -2 23 228.23 221.01 56.81 o -1 -2 23 20.55 54.46 34.28 o 0 -2 23 11.29 29.34 44.09 o -2 -1 23 94.90 156.50 48.14 o -1 -1 23 90.28 137.21 46.84 o -2 0 23 136.53 199.78 53.81 o