#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/49/2204981.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_2204981_Fobs loop_ _publ_author_name 'Calmuschi, Beatrice' 'Englert, Ulli' _publ_section_title ; (S)-(Acetylacetonato-\k^2^O,O')[2-(1-aminoethyl)phenyl-\k^2^C^1^,N]palladium(II) ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m164 _journal_page_last m165 _journal_volume 61 _journal_year 2005 _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 10.5872 _cell_length_b 10.5872 _cell_length_c 11.9509 _exptl_crystal_F_000 656.00 _reflns_d_resolution_high .7493 _[local]_cod_data_source_file ww6314Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' B04_S13' _shelx_refln_list_code 4 _shelx_f_calc_maximum 199.27 _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+1/2' '-y, x, z+3/4' '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 -15 401.07 373.48 21.94 o 1 1 -15 525.22 565.92 29.18 o -1 2 -15 452.63 508.63 26.43 o 0 2 -15 553.07 592.03 27.02 o 1 2 -15 1119.76 1133.16 35.71 o 2 2 -15 1007.77 1031.52 30.54 o -2 3 -15 354.23 364.91 19.39 o -1 3 -15 47.20 36.43 10.16 o 0 3 -15 264.23 248.35 19.89 o 1 3 -15 875.36 931.86 33.88 o 2 3 -15 1154.96 1099.57 38.62 o 3 3 -15 267.20 308.42 21.90 o -2 4 -15 485.75 484.98 28.45 o -1 4 -15 183.27 186.99 20.09 o 0 4 -15 214.67 222.84 25.10 o 1 4 -15 548.88 535.09 30.54 o 2 4 -15 325.14 333.40 27.64 o 0 1 -14 208.97 205.11 14.20 o 1 1 -14 162.97 176.15 14.30 o -1 2 -14 1492.91 1357.03 34.90 o 0 2 -14 1289.30 1290.96 32.92 o 1 2 -14 106.03 106.74 12.02 o 2 2 -14 419.03 439.16 19.94 o -2 3 -14 1314.87 1322.90 36.23 o -1 3 -14 2980.38 2958.46 60.31 o 0 3 -14 1984.69 1970.36 44.37 o 1 3 -14 574.38 611.66 24.51 o 2 3 -14 21.94 14.43 9.79 o 3 3 -14 659.91 681.03 24.23 o -3 4 -14 177.41 191.45 23.57 o -2 4 -14 1695.88 1700.72 44.76 o -1 4 -14 2855.58 2918.81 74.71 o 0 4 -14 2418.73 2314.35 58.02 o 1 4 -14 602.18 616.47 23.38 o 2 4 -14 29.46 21.20 9.62 o 3 4 -14 18.58 17.19 9.84 o 4 4 -14 103.67 86.61 13.12 o -4 5 -14 484.98 484.48 23.14 o -3 5 -14 68.33 90.53 13.95 o -2 5 -14 1110.72 1068.48 31.88 o -1 5 -14 792.76 823.92 27.42 o 0 5 -14 1087.62 1085.42 28.32 o 1 5 -14 288.21 289.06 20.80 o 2 5 -14 39.12 47.94 10.39 o 3 5 -14 32.02 40.99 10.87 o 4 5 -14 167.89 205.29 17.12 o -3 6 -14 26.91 20.66 11.48 o -2 6 -14 115.88 140.92 14.36 o -1 6 -14 336.63 345.31 19.62 o 0 6 -14 59.37 69.15 11.79 o 1 6 -14 50.82 36.92 13.17 o 2 6 -14 172.73 213.17 16.31 o 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569.23 27.89 o -3 6 -13 670.71 675.13 25.07 o -2 6 -13 398.15 431.53 20.93 o -1 6 -13 378.58 413.82 17.80 o 0 6 -13 1053.95 1078.46 29.30 o 1 6 -13 1326.87 1319.90 34.81 o 2 6 -13 486.40 458.12 21.95 o 3 6 -13 342.58 351.56 19.43 o 4 6 -13 815.86 801.28 28.22 o 5 6 -13 348.26 379.62 24.43 o -4 7 -13 634.06 589.55 26.30 o -3 7 -13 434.55 445.39 22.98 o -2 7 -13 173.71 154.75 16.91 o -1 7 -13 404.84 420.63 18.37 o 0 7 -13 664.73 666.57 22.69 o 1 7 -13 345.75 382.92 51.40 o 2 7 -13 218.81 243.07 18.22 o 3 7 -13 826.41 906.45 55.51 o 4 7 -13 1061.85 1111.67 38.93 o -1 8 -13 331.93 308.16 16.80 o 0 8 -13 393.83 425.74 19.11 o 1 8 -13 97.75 116.21 13.47 o 0 0 -12 1898.32 1939.52 79.46 o 0 1 -12 2260.39 2305.88 45.30 o 1 1 -12 1485.64 1468.19 29.65 o -1 2 -12 234.99 250.62 12.27 o 0 2 -12 687.06 661.24 18.76 o 1 2 -12 555.07 530.38 17.05 o 2 2 -12 185.42 180.01 11.36 o -2 3 -12 202.76 204.00 11.73 o -1 3 -12 6.68 6.72 6.72 o 0 3 -12 32.06 31.13 10.27 o 1 3 -12 17.51 31.49 7.51 o 2 3 -12 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