#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/84/2228487.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2228487_Fobs loop_ _publ_author_name 'Pourayoubi, Mehrdad' 'Zargaran, Poorya' 'Ghammamy, Shahriar' 'Eshtiagh-Hosseini, Hossein' _publ_section_title ; Diphenyl (p-tolylamido)phosphate ; _journal_coeditor_code NG5073 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3357 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 96.337 _cell_angle_beta 109.303 _cell_angle_gamma 117.827 _cell_length_a 9.7406 _cell_length_b 9.9653 _cell_length_c 11.1788 _exptl_crystal_F_000 356.00 _reflns_d_resolution_high 0.7829 _[local]_cod_data_source_file ng5073Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 131.28 _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 0 771.99 780.39 13.33 o 2 0 0 95.83 95.78 1.73 o 3 0 0 2.94 1.96 0.28 o 4 0 0 333.17 348.62 7.33 o 5 0 0 599.70 579.95 4.73 o 6 0 0 2.84 1.10 0.42 o 7 0 0 213.25 198.32 3.13 o 8 0 0 2.18 2.07 0.64 o -10 1 0 24.89 30.53 3.53 o -9 1 0 28.93 19.11 2.05 o -8 1 0 3.94 5.18 1.09 o -7 1 0 64.43 49.07 1.55 o -6 1 0 151.30 166.13 4.81 o -5 1 0 537.12 535.67 7.54 o -4 1 0 7.14 6.04 1.01 o -3 1 0 646.65 685.85 4.10 o -2 1 0 1717.90 1932.20 38.66 o -1 1 0 2300.56 2232.59 41.39 o 0 1 0 107.18 113.48 5.98 o 1 1 0 1482.79 1469.70 12.40 o 2 1 0 1111.48 1148.47 5.93 o 3 1 0 280.59 301.63 2.97 o 4 1 0 1947.26 1862.60 9.25 o 5 1 0 120.84 111.50 2.44 o 6 1 0 261.16 246.77 5.33 o 7 1 0 224.45 201.60 4.35 o 8 1 0 14.57 8.31 1.30 o 9 1 0 66.70 63.59 3.89 o -10 2 0 2.39 1.53 0.94 o -9 2 0 303.86 324.26 6.79 o -8 2 0 52.91 45.90 2.04 o -7 2 0 19.38 16.38 0.95 o -6 2 0 201.67 204.46 2.92 o -5 2 0 296.36 338.22 3.54 o -4 2 0 2976.09 3263.61 29.93 o -3 2 0 88.69 103.87 2.75 o -2 2 0 18.99 12.14 0.65 o -1 2 0 69.44 67.80 3.54 o 0 2 0 6420.10 5865.25 22.95 o 1 2 0 1022.81 988.54 7.72 o 2 2 0 148.45 158.21 2.21 o 3 2 0 157.16 139.31 1.87 o 4 2 0 190.83 175.55 2.41 o 5 2 0 127.17 118.21 2.77 o 6 2 0 190.59 169.86 5.21 o 7 2 0 1.44 0.73 0.76 o 8 2 0 50.95 50.60 4.02 o -11 3 0 21.84 22.71 1.99 o -10 3 0 60.57 60.84 2.68 o -9 3 0 5.60 1.79 1.43 o 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19.43 16.42 2.10 o 1 -11 1 22.35 19.44 2.07 o 2 -11 1 16.89 13.63 1.75 o 3 -11 1 0.29 0.07 0.85 o 4 -11 1 3.29 1.95 0.91 o 5 -11 1 7.80 6.73 1.75 o 6 -11 1 48.20 46.86 3.47 o 7 -11 1 163.37 185.52 6.91 o 8 -11 1 53.22 49.61 4.62 o 9 -11 1 15.21 16.37 1.85 o 10 -11 1 17.10 12.27 1.74 o -1 -10 1 0.26 0.26 0.99 o 0 -10 1 194.54 224.96 5.68 o 1 -10 1 9.80 9.28 1.39 o 2 -10 1 21.83 16.75 1.95 o 3 -10 1 97.41 92.60 5.24 o 4 -10 1 151.68 147.94 3.87 o 5 -10 1 137.47 142.02 8.76 o 6 -10 1 0.69 -0.53 0.83 o 7 -10 1 303.92 321.59 6.05 o 8 -10 1 33.08 28.69 1.99 o 9 -10 1 82.56 73.24 3.09 o 10 -10 1 30.41 25.49 2.06 o -2 -9 1 9.02 7.66 1.45 o -1 -9 1 2.81 2.08 0.99 o 0 -9 1 30.98 28.82 3.03 o 1 -9 1 56.88 51.49 2.49 o 2 -9 1 17.73 10.41 1.46 o 3 -9 1 166.55 163.25 3.92 o 4 -9 1 510.18 523.88 12.93 o 5 -9 1 316.22 321.76 7.22 o 6 -9 1 1.25 0.96 0.70 o 7 -9 1 150.13 164.65 6.13 o 8 -9 1 538.78 532.58 7.71 o 9 -9 1 28.71 28.49 2.00 o 10 -9 1 103.71 99.98 3.64 o 11 -9 1 43.23 42.51 3.06 o -4 -8 1 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