#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:39:39 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180796 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/27/2012725.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_2012725_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 78 _symmetry_space_group_name_Hall 'P 4cw' _symmetry_space_group_name_H-M 'P 43' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 13.3288 _cell_length_b 13.3288 _cell_length_c 20.5834 _exptl_crystal_F_000 1608.00 _reflns_d_resolution_high 0.7709 _cod_data_source_file sk1547IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' 02 Kaitner P43 complex' _shelx_refln_list_code 4 _shelx_f_calc_maximum 258.89 _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+3/4' '-x, -y, z+1/2' 'y, -x, z+1/4' 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 0 1 -26 273.83 215.13 129.08 o 1 1 -26 145.95 189.31 146.29 o -1 2 -26 18.75 137.68 137.68 o 0 2 -26 30.82 -111.87 137.68 o 1 2 -26 29.89 0.00 120.47 o 2 2 -26 166.98 292.58 137.68 o -2 3 -26 166.61 68.84 137.68 o -1 3 -26 15.22 25.82 129.08 o 0 3 -26 292.59 378.63 137.68 o 1 3 -26 18.25 -34.42 129.08 o 2 3 -26 545.04 318.39 163.50 o 0 1 -25 872.48 843.31 163.50 o 1 1 -25 540.20 473.28 137.68 o -1 2 -25 254.61 77.45 111.87 o 0 2 -25 349.88 180.71 120.47 o 1 2 -25 296.85 240.94 163.50 o 2 2 -25 333.54 258.16 146.29 o -2 3 -25 244.99 163.50 180.71 o -1 3 -25 526.89 748.65 137.68 o 0 3 -25 35.38 60.24 111.87 o 1 3 -25 196.43 172.10 129.08 o 2 3 -25 375.18 636.78 154.89 o 3 3 -25 47.14 301.18 163.50 o -3 4 -25 443.48 447.47 137.68 o -2 4 -25 107.65 94.66 129.08 o -1 4 -25 279.35 232.34 146.29 o 0 4 -25 364.74 370.02 129.08 o 1 4 -25 13.57 -77.45 154.89 o 2 4 -25 485.06 352.81 146.29 o 3 4 -25 116.70 -8.61 111.87 o 4 4 -25 182.69 120.47 120.47 o -3 5 -25 72.99 -129.08 129.08 o -2 5 -25 163.14 60.24 146.29 o -1 5 -25 295.07 318.39 129.08 o 0 5 -25 292.65 86.05 163.50 o 1 5 -25 90.99 421.65 146.29 o 2 5 -25 139.21 275.37 137.68 o 3 5 -25 346.02 -17.21 129.08 o 0 6 -25 184.31 137.68 154.89 o 0 0 -24 412.79 292.58 189.31 o 0 1 -24 68.10 172.10 129.08 o 1 1 -24 14.69 327.00 154.89 o -1 2 -24 3.60 180.71 111.87 o 0 2 -24 57.95 -25.82 111.87 o 1 2 -24 18.25 -34.42 103.26 o 2 2 -24 9.21 -120.47 120.47 o -2 3 -24 8.99 -8.61 120.47 o -1 3 -24 90.99 60.24 129.08 o 0 3 -24 29.18 -68.84 129.08 o 1 3 -24 30.01 -8.61 111.87 o 2 3 -24 22.23 111.87 129.08 o 3 3 -24 38.01 -43.03 103.26 o -3 4 -24 74.98 146.29 137.68 o -2 4 -24 8.55 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335.60 103.26 o 0 2 -23 317.36 378.63 94.66 o 1 2 -23 317.28 292.58 120.47 o 2 2 -23 1036.86 886.33 146.29 o -2 3 -23 425.37 593.76 129.08 o -1 3 -23 932.88 808.89 154.89 o 0 3 -23 31.73 77.45 111.87 o 1 3 -23 1281.49 1480.09 189.31 o 2 3 -23 369.62 275.37 111.87 o 3 3 -23 272.48 51.63 111.87 o -3 4 -23 989.49 1049.83 154.89 o -2 4 -23 167.77 189.31 111.87 o -1 4 -23 535.14 430.26 111.87 o 0 4 -23 1181.05 1342.41 172.10 o 1 4 -23 142.13 34.42 103.26 o 2 4 -23 428.22 395.84 129.08 o 3 4 -23 454.08 352.81 129.08 o 4 4 -23 371.82 378.63 137.68 o -4 5 -23 329.06 421.65 120.47 o -3 5 -23 353.29 361.42 120.47 o -2 5 -23 330.21 352.81 137.68 o -1 5 -23 493.97 464.68 129.08 o 0 5 -23 796.63 817.49 146.29 o 1 5 -23 53.44 154.89 94.66 o 2 5 -23 467.41 542.13 137.68 o 3 5 -23 341.78 490.50 146.29 o 4 5 -23 26.12 -111.87 129.08 o 5 5 -23 715.07 783.07 172.10 o -5 6 -23 203.57 404.44 137.68 o -4 6 -23 180.57 129.08 163.50 o -3 6 -23 290.67 154.89 137.68 o -2 6 -23 449.15 301.18 120.47 o -1 6 -23 222.42 292.58 111.87 o 0 6 -23 368.30 490.50 146.29 o 1 6 -23 741.83 757.26 154.89 o 2 6 -23 304.37 206.52 111.87 o 3 6 -23 169.70 197.92 111.87 o 4 6 -23 334.09 309.79 129.08 o 5 6 -23 36.07 51.63 103.26 o 6 6 -23 223.52 197.92 146.29 o -5 7 -23 10.35 -129.08 129.08 o -4 7 -23 125.50 34.42 103.26 o -3 7 -23 221.81 25.82 137.68 o -2 7 -23 220.27 404.44 129.08 o -1 7 -23 366.27 301.18 137.68 o 0 7 -23 308.15 146.29 120.47 o 1 7 -23 158.25 86.05 137.68 o 2 7 -23 149.06 -120.47 120.47 o 3 7 -23 111.55 17.21 111.87 o 4 7 -23 139.18 -34.42 129.08 o 5 7 -23 299.85 464.68 146.29 o -3 8 -23 30.77 -43.03 103.26 o -2 8 -23 160.89 292.58 129.08 o -1 8 -23 218.38 206.52 172.10 o 0 8 -23 114.82 -111.87 146.29 o 1 8 -23 388.80 550.73 129.08 o 2 8 -23 188.99 129.08 129.08 o 3 8 -23 287.32 189.31 120.47 o 0 1 -22 58.81 240.94 94.66 o 1 1 -22 513.09 438.86 111.87 o -1 2 -22 613.28 731.44 129.08 o 0 2 -22 280.47 223.73 94.66 o 1 2 -22 210.34 301.18 94.66 o 2 2 -22 336.39 258.16 111.87 o -2 3 -22 130.40 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