#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/56/2015631.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_2015631_Fobs loop_ _publ_author_name 'Pritchard, Robin G.' 'Moreland, Lee' _publ_section_title ; Solvent-free synthesis and crystal structure of (Ph~3~PI)I~5~, the third member in the series Ph~3~P(I~2~)~n~ (n = 1, 2 and 3) ; _journal_coeditor_code BC3017 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o656 _journal_page_last o658 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 86.196 _cell_angle_beta 77.290 _cell_angle_gamma 77.697 _cell_length_a 9.4290 _cell_length_b 11.7260 _cell_length_c 12.1270 _exptl_crystal_F_000 912.00 _reflns_d_resolution_high 0.7965 _[local]_cod_data_source_file bc30173sup2.hkl _[local]_cod_data_source_block 3 #BEGIN Tags that were not found in dictionaries: _shelx_title ' Compound X' _shelx_refln_list_code 4 _shelx_f_calc_maximum 381.04 _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 2 0 0 8044.56 8239.35 215.71 o 3 0 0 1571.93 1586.73 55.58 o 4 0 0 26528.43 28837.72 649.78 o 5 0 0 688.12 565.08 51.61 o 6 0 0 11639.13 11965.98 304.38 o 7 0 0 4297.12 4811.80 166.75 o 8 0 0 1274.94 1049.44 79.40 o 9 0 0 89.73 256.74 112.49 o 10 0 0 796.45 545.23 169.39 o 11 0 0 456.17 312.32 141.60 o -11 1 0 207.87 -18.53 156.16 o -10 1 0 679.28 415.54 165.42 o -9 1 0 2118.88 2071.09 149.54 o -8 1 0 6518.69 7568.40 236.88 o -7 1 0 9886.63 10831.84 268.65 o -6 1 0 1.51 19.85 47.64 o -5 1 0 765.04 632.57 56.91 o -4 1 0 515.50 681.54 43.67 o -3 1 0 28753.75 27269.52 664.34 o -1 1 0 15672.47 16096.24 729.18 o 2 1 0 9602.77 9765.20 262.03 o 3 1 0 100445.79 106812.45 3982.04 o 4 1 0 39798.68 40388.16 936.95 o 5 1 0 20665.19 21945.57 526.70 o 6 1 0 8510.44 9254.38 232.91 o 7 1 0 867.64 764.91 64.85 o 8 1 0 67.96 136.31 68.82 o 10 1 0 3443.82 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92.64 o 9 4 0 11006.60 13546.09 501.56 o 10 4 0 674.38 461.86 119.10 o 11 4 0 7.73 84.70 103.22 o -9 5 0 27.30 -48.96 116.46 o -8 5 0 3558.71 3844.41 169.39 o -7 5 0 1150.34 1054.73 87.34 o -6 5 0 1026.68 877.40 64.85 o -5 5 0 8919.66 9249.09 218.36 o -4 5 0 3394.65 3415.64 119.10 o -3 5 0 4713.32 4450.52 103.22 o -2 5 0 9852.11 10937.71 226.30 o -1 5 0 4152.37 4252.01 91.31 o 0 5 0 2803.62 2791.00 47.64 o 1 5 0 173.18 121.75 17.20 o 2 5 0 2311.54 1985.07 59.55 o 3 5 0 387.41 382.46 29.11 o 4 5 0 8922.43 9116.75 240.85 o 5 5 0 3405.12 3517.54 111.16 o 6 5 0 3790.68 3847.06 116.46 o 7 5 0 1499.67 1556.29 87.34 o 8 5 0 7215.33 8502.70 235.56 o 9 5 0 22.14 70.14 86.02 o 10 5 0 5.02 -87.34 112.49 o 11 5 0 64.38 72.79 128.37 o -9 6 0 379.43 481.71 152.19 o -8 6 0 371.57 334.81 104.55 o -7 6 0 425.76 337.46 71.46 o -6 6 0 52.69 26.47 50.29 o -5 6 0 464.68 344.08 44.99 o -4 6 0 24800.92 28758.32 645.81 o -3 6 0 142.18 116.46 22.50 o -1 6 0 2799.23 2858.50 112.49 o 0 6 0 14348.91 15416.03 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