#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2015779.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_2015779_Fobs loop_ _publ_author_name 'Youngme, Sujittra' 'Chotkhun, Thidarat' 'Chaichit, Narongsak' _publ_section_title ; \m-Acetato-1:2\k^2^O:O'-diacetato-1\k^2^O,O';2\kO-bis(di-2-pyridylamine)-1\k^2^N,N';2\k^2^N,N'-isothiocyanato-2\kN-dicopper(II) ; _journal_coeditor_code DN3030 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m59 _journal_page_last m61 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 97.645 _cell_angle_beta 101.458 _cell_angle_gamma 113.215 _cell_length_a 9.6949 _cell_length_b 10.4915 _cell_length_c 16.9001 _exptl_crystal_F_000 720.00 _reflns_d_resolution_high 0.7026 _[local]_cod_data_source_file dn3030Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' l60n1 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 166.07 _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 22539.18 19782.15 384.85 o 2 0 0 5783.99 5711.59 114.03 o 3 0 0 2745.97 3079.01 64.14 o 4 0 0 90.09 94.94 8.18 o 5 0 0 2391.04 2621.67 56.99 o 6 0 0 2585.21 2629.09 57.94 o 7 0 0 1005.39 1049.66 34.90 o 8 0 0 535.51 545.97 23.37 o 9 0 0 80.88 63.18 16.75 o 10 0 0 28.04 41.61 15.72 o 11 0 0 0.26 -1.16 15.11 o 12 0 0 57.32 32.53 19.92 o -12 1 0 1.16 -14.13 14.13 o -11 1 0 16.07 8.04 15.90 o -10 1 0 405.32 441.17 33.14 o -9 1 0 329.77 320.11 18.10 o -8 1 0 222.39 245.72 21.51 o -7 1 0 554.14 542.12 17.04 o -6 1 0 7172.99 7234.44 146.72 o -5 1 0 13.12 13.87 7.28 o -4 1 0 1.29 4.59 4.62 o -3 1 0 2219.65 2130.17 45.38 o -2 1 0 3228.10 3299.10 83.45 o -1 1 0 1331.20 1366.70 29.19 o 0 1 0 15626.20 13174.02 307.59 o 1 1 0 671.99 724.58 22.05 o 2 1 0 543.33 573.15 15.13 o 3 1 0 4782.84 5186.10 105.17 o 4 1 0 258.49 315.95 12.04 o 5 1 0 1555.16 1684.24 47.20 o 6 1 0 58.86 49.01 6.38 o 7 1 0 1826.39 1968.49 46.29 o 8 1 0 583.01 599.94 36.98 o 9 1 0 92.61 72.44 16.27 o 10 1 0 42.35 32.11 18.64 o -12 2 0 13.96 59.16 20.47 o -11 2 0 262.89 249.80 24.55 o -10 2 0 91.37 102.80 12.56 o -9 2 0 1130.64 1284.34 43.41 o -8 2 0 1501.56 1569.04 49.30 o -7 2 0 12.42 13.06 7.82 o -6 2 0 15.21 13.20 7.65 o -5 2 0 28.25 41.13 8.93 o -4 2 0 27.23 22.27 5.94 o -3 2 0 17032.23 18014.62 435.58 o -2 2 0 5475.32 5541.52 110.68 o -1 2 0 10277.25 11144.77 261.62 o 0 2 0 1892.50 1936.71 48.92 o 1 2 0 1771.25 1854.64 47.58 o 2 2 0 2303.96 2460.33 52.04 o 3 2 0 3085.01 3077.89 64.73 o 4 2 0 5267.53 5132.85 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1640.71 54.77 o -1 9 0 551.62 563.51 34.30 o 1 9 0 136.97 138.30 18.83 o 2 9 0 40.65 60.44 15.72 o 3 9 0 524.85 549.68 36.01 o 4 9 0 326.39 351.42 29.61 o 5 9 0 27.14 36.43 16.94 o -12 10 0 42.53 15.23 18.64 o -11 10 0 0.31 36.86 19.37 o -10 10 0 118.55 146.95 22.91 o -9 10 0 123.79 88.40 18.22 o -8 10 0 107.58 118.62 18.64 o -7 10 0 527.77 512.76 33.02 o -6 10 0 69.84 56.72 13.95 o -5 10 0 0.43 0.51 7.75 o -4 10 0 440.62 427.59 19.65 o -3 10 0 1715.21 1810.35 52.96 o -2 10 0 228.12 231.64 22.12 o -1 10 0 32.70 67.57 15.17 o 0 10 0 27.41 22.18 13.71 o 1 10 0 59.16 41.06 15.48 o 2 10 0 61.46 35.22 16.15 o 3 10 0 8.54 -2.44 14.13 o 4 10 0 139.14 146.47 22.36 o -11 11 0 100.06 56.36 20.47 o -10 11 0 10.68 35.46 17.06 o -9 11 0 27.50 16.75 14.99 o -8 11 0 11.07 18.58 13.28 o -7 11 0 10.37 -1.40 11.58 o -6 11 0 202.82 225.92 21.93 o -5 11 0 773.25 736.84 39.66 o -4 11 0 9.66 3.14 8.46 o -3 11 0 66.35 63.30 16.88 o -2 11 0 62.25 54.35 15.90 o -1 11 0 13.31 2.07 14.01 o 0 11 0 177.45 179.12 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