#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/09/2010901.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_2010901_Fobs loop_ _publ_author_name 'B\'ereau, Virginie' 'Ibers, James A.' _publ_section_title ; Bis(diethoxyselenophosphinoyl) triselenide and bis(diisopropoxyselenophosphinoyl) diselenide ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 584 _journal_page_last 586 _journal_volume 56 _journal_year 2000 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 115.317 _cell_angle_beta 107.351 _cell_angle_gamma 92.688 _cell_length_a 8.3201 _cell_length_b 11.2218 _cell_length_c 12.4090 _exptl_crystal_F_000 600.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file da1125Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sepoet in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 314.93 _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 0 229.92 223.38 6.31 o 2 0 0 4467.63 4534.32 51.26 o 3 0 0 4127.33 3980.53 33.87 o 4 0 0 2864.24 2719.29 20.53 o 5 0 0 1040.67 956.19 15.70 o 6 0 0 6.95 -4.33 12.17 o 7 0 0 1027.02 1017.25 26.13 o 8 0 0 1754.30 1923.70 64.15 o 9 0 0 1443.83 1472.40 62.22 o -9 1 0 286.23 215.03 46.63 o -8 1 0 0.34 3.53 21.37 o -7 1 0 4.96 -10.86 18.87 o -6 1 0 4020.13 3974.47 63.41 o -5 1 0 704.11 685.88 14.36 o -4 1 0 761.43 747.93 17.03 o -3 1 0 3125.77 3242.73 47.61 o -2 1 0 685.64 636.45 17.40 o -1 1 0 1727.56 1801.21 18.63 o 0 1 0 5706.89 6144.45 57.62 o 1 1 0 13360.44 13690.11 63.42 o 2 1 0 23925.29 23901.13 103.29 o 3 1 0 1869.22 1950.84 17.72 o 4 1 0 1191.38 1097.10 13.93 o 5 1 0 9674.58 9827.04 47.28 o 6 1 0 303.55 281.86 14.05 o 7 1 0 1594.53 1565.79 29.78 o 8 1 0 70.02 48.86 39.80 o 9 1 0 237.81 264.78 49.60 o -9 2 0 2998.40 3091.86 90.07 o -8 2 0 109.23 97.10 19.42 o -7 2 0 2827.56 2856.14 38.73 o -6 2 0 62.68 46.28 13.50 o -5 2 0 3955.14 3790.86 55.91 o -4 2 0 3214.95 3100.10 43.66 o -3 2 0 1171.81 1168.45 37.47 o -2 2 0 3038.75 3160.16 18.91 o -1 2 0 8287.11 9147.06 159.76 o 0 2 0 12485.38 13297.35 88.21 o 1 2 0 746.23 708.51 12.47 o 2 2 0 15273.14 14928.09 152.73 o 3 2 0 79.07 85.47 21.76 o 4 2 0 451.09 426.63 16.38 o 5 2 0 5455.63 5214.04 44.56 o 6 2 0 2744.89 2743.10 34.73 o 7 2 0 933.59 961.90 27.92 o 8 2 0 176.02 176.57 40.10 o -9 3 0 1388.48 1405.62 37.95 o -8 3 0 148.20 131.63 19.43 o -7 3 0 171.39 182.70 19.96 o -6 3 0 418.00 433.26 18.26 o -5 3 0 227.40 208.22 11.76 o -4 3 0 98.33 115.57 8.90 o -3 3 0 733.94 740.63 12.55 o -2 3 0 25399.61 26112.66 206.27 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23.80 o 0 -10 1 0.35 10.99 31.93 o 1 -10 1 472.61 460.79 23.23 o 2 -10 1 881.18 870.59 40.47 o 3 -10 1 258.14 155.63 53.46 o 4 -10 1 1096.92 1024.43 65.27 o 6 -10 1 4.07 -23.61 30.29 o -5 -9 1 694.52 737.21 37.42 o -4 -9 1 6.52 4.25 27.70 o -3 -9 1 676.97 663.63 26.53 o -2 -9 1 238.31 224.75 21.12 o -1 -9 1 892.09 895.74 25.63 o 0 -9 1 1955.33 1900.63 23.64 o 1 -9 1 495.34 474.14 16.85 o 2 -9 1 1466.95 1471.36 61.93 o 3 -9 1 2081.39 1949.54 80.04 o 4 -9 1 668.84 651.39 26.21 o 5 -9 1 244.88 240.28 29.85 o 7 -9 1 31.58 65.49 32.37 o -6 -8 1 261.16 253.94 25.45 o -5 -8 1 134.42 174.67 22.49 o -4 -8 1 2466.74 2481.85 37.75 o -3 -8 1 114.99 128.80 20.39 o -2 -8 1 3970.56 4103.61 42.67 o -1 -8 1 152.11 158.64 18.20 o 0 -8 1 11407.99 11891.33 105.95 o 1 -8 1 70.38 80.08 13.68 o 2 -8 1 505.30 471.32 55.39 o 3 -8 1 2643.26 2615.65 39.85 o 4 -8 1 654.71 641.42 22.33 o 5 -8 1 2876.00 2851.69 51.38 o 6 -8 1 116.05 92.81 28.81 o 7 -8 1 858.60 797.01 38.91 o 8 -8 1 169.13 173.01 34.75 o -6 -7 1 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