#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2012724.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_2012724_Fobs loop_ _publ_author_name 'Fri\N,N'-hexamethylenedisalicylaldiminato)dicopper(II) complexes ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m313 _journal_page_last m315 _journal_volume 58 _journal_year 2002 _space_group_IT_number 76 _symmetry_space_group_name_Hall 'P 4w' _symmetry_space_group_name_H-M 'P 41' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 13.2963 _cell_length_b 13.2963 _cell_length_c 20.6366 _exptl_crystal_F_000 1608.00 _reflns_d_resolution_high 0.7702 _[local]_cod_data_source_file sk1547Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Kait1 P41' _shelx_refln_list_code 4 _shelx_f_calc_maximum 256.38 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x, z+1/4' '-x, -y, z+1/2' 'y, -x, z+3/4' 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 -4 6 -23 192.17 224.93 129.41 o -3 6 -23 120.85 243.42 132.50 o -5 6 -22 105.11 141.74 166.39 o -4 6 -22 89.05 -126.33 126.33 o -3 6 -22 138.39 215.69 132.50 o -2 6 -22 7.57 6.16 123.25 o 0 6 -22 190.06 101.68 114.01 o 6 6 -22 17.52 15.41 120.17 o -5 7 -22 7.97 -86.28 89.36 o -4 7 -22 30.98 9.24 129.41 o -3 7 -22 48.85 264.99 144.82 o -2 7 -22 74.01 110.93 95.52 o -1 7 -22 136.29 274.24 129.41 o 0 7 -22 76.08 114.01 104.76 o 1 7 -22 29.22 -77.03 77.03 o 3 7 -22 70.77 18.49 83.20 o 6 7 -22 91.53 98.60 157.15 o 0 8 -22 14.82 255.75 147.90 o -4 5 -21 76.75 43.14 110.93 o -3 5 -21 217.92 228.02 101.68 o -2 5 -21 476.18 431.38 123.25 o -1 5 -21 175.51 104.76 80.11 o 5 5 -21 166.29 64.71 104.76 o -5 6 -21 36.31 -55.46 114.01 o -4 6 -21 159.98 200.28 114.01 o -3 6 -21 27.71 -92.44 107.85 o -2 6 -21 7.68 30.81 117.09 o -1 6 -21 398.10 360.51 92.44 o 0 6 -21 196.27 15.41 104.76 o 1 6 -21 186.87 86.28 117.09 o 2 6 -21 506.31 711.78 132.50 o 5 6 -21 77.72 -6.16 70.87 o 6 6 -21 253.71 274.24 114.01 o -6 7 -21 105.35 200.28 129.41 o -5 7 -21 23.88 -9.24 126.33 o -4 7 -21 175.74 154.07 132.50 o -3 7 -21 13.64 24.65 120.17 o -2 7 -21 490.24 603.93 117.09 o -1 7 -21 72.60 -101.68 101.68 o 0 7 -21 106.22 163.31 89.36 o 1 7 -21 155.22 129.41 73.95 o 2 7 -21 47.12 3.08 73.95 o 3 7 -21 291.89 415.98 138.66 o 4 7 -21 307.83 357.43 107.85 o 6 7 -21 51.72 147.90 147.90 o 7 7 -21 15.80 -83.20 83.20 o -6 8 -21 173.30 104.76 166.39 o -5 8 -21 64.93 -73.95 135.58 o -4 8 -21 132.75 80.11 89.36 o -3 8 -21 120.75 -104.76 120.17 o -2 8 -21 108.86 33.89 126.33 o -1 8 -21 36.25 117.09 92.44 o 0 8 -21 174.52 178.72 123.25 o 1 8 -21 37.57 67.79 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405.56 317.37 110.93 o 1 7 -20 220.24 203.37 77.03 o 2 7 -20 808.46 1186.30 166.39 o 3 7 -20 85.68 21.57 92.44 o 4 7 -20 218.53 129.41 64.71 o 5 7 -20 30.27 107.85 77.03 o 6 7 -20 82.68 33.89 107.85 o 7 7 -20 45.55 49.30 120.17 o -6 8 -20 23.49 144.82 135.58 o -5 8 -20 5.03 64.71 77.03 o -4 8 -20 58.29 -9.24 80.11 o -3 8 -20 152.28 150.98 92.44 o -2 8 -20 400.85 360.51 126.33 o -1 8 -20 536.70 554.63 132.50 o 0 8 -20 163.96 27.73 120.17 o 1 8 -20 188.35 104.76 114.01 o 2 8 -20 69.85 135.58 98.60 o 3 8 -20 76.02 212.61 104.76 o 4 8 -20 454.06 573.12 123.25 o 5 8 -20 168.66 144.82 129.41 o 6 8 -20 260.84 298.89 98.60 o 7 8 -20 32.39 -129.41 129.41 o 8 8 -20 0.62 6.16 114.01 o -5 9 -20 262.28 329.70 126.33 o -4 9 -20 9.87 -80.11 98.60 o -3 9 -20 248.33 305.05 126.33 o -2 9 -20 31.79 -55.46 83.20 o -1 9 -20 60.40 -18.49 107.85 o 0 9 -20 61.17 86.28 107.85 o 1 9 -20 648.70 754.92 166.39 o 2 9 -20 163.89 40.06 104.76 o 3 9 -20 269.97 268.07 120.17 o 4 9 -20 42.82 43.14 120.17 o 5 9 -20 19.51 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