#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/93/2209308.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_2209308_Fobs loop_ _publ_author_name 'Wen, Yong-Hong' 'Li, Xue-Mei' 'Wang, Long' 'Zhang, Shu-Sheng' _publ_section_title ; N,N'-Diphenyloxalamide ; _journal_coeditor_code SJ2052 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2185 _journal_page_last o2186 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.437 _cell_angle_gamma 90.000 _cell_length_a 5.3207 _cell_length_b 5.3723 _cell_length_c 20.5227 _exptl_crystal_F_000 252.00 _reflns_d_resolution_high 0.8098 _[local]_cod_data_source_file sj2052Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' q111m in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 75.02 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 0 310.47 294.09 5.75 o 2 0 0 89.68 100.51 2.16 o 3 0 0 161.62 167.67 3.56 o 4 0 0 146.15 141.30 3.19 o 5 0 0 27.80 25.06 0.96 o 1 1 0 158.12 171.17 1.55 o 2 1 0 305.09 341.15 3.04 o 3 1 0 64.68 72.75 1.03 o 4 1 0 12.48 10.41 0.34 o 5 1 0 5.44 5.24 0.25 o 6 1 0 22.61 23.54 1.05 o 0 2 0 152.20 130.77 1.58 o 1 2 0 265.21 266.19 2.39 o 2 2 0 104.41 115.63 1.14 o 3 2 0 21.53 23.33 0.42 o 4 2 0 2.94 3.54 0.21 o 5 2 0 3.92 3.68 0.31 o 6 2 0 23.98 22.73 1.07 o 1 3 0 38.46 33.47 0.44 o 2 3 0 54.17 55.62 0.76 o 3 3 0 0.22 0.25 0.07 o 4 3 0 65.07 62.11 1.32 o 5 3 0 1.77 0.85 0.19 o 0 4 0 62.29 58.59 1.10 o 1 4 0 131.46 128.75 1.50 o 2 4 0 1.88 2.22 0.16 o 3 4 0 0.86 0.95 0.13 o 4 4 0 0.27 0.40 0.14 o 5 4 0 7.05 6.77 0.75 o 1 5 0 3.09 3.11 0.20 o 2 5 0 40.45 38.62 0.68 o 3 5 0 7.28 8.49 0.37 o 4 5 0 0.07 0.31 0.14 o 0 6 0 164.55 174.05 4.19 o 1 6 0 0.41 0.39 0.18 o 2 6 0 2.10 2.42 0.31 o -6 1 1 14.54 15.87 0.85 o -5 1 1 0.05 0.14 0.11 o -4 1 1 75.59 76.15 1.13 o -3 1 1 4.36 3.34 0.16 o -2 1 1 563.14 581.25 5.69 o -1 1 1 146.72 153.77 1.57 o 0 1 1 3.78 2.60 0.06 o 1 1 1 1694.19 1696.23 17.51 o 2 1 1 49.92 53.21 0.76 o 3 1 1 154.37 178.51 1.90 o 4 1 1 32.54 32.43 0.52 o 5 1 1 56.26 58.84 1.00 o -6 2 1 23.94 25.22 1.16 o -5 2 1 61.71 59.77 1.04 o -4 2 1 0.65 0.50 0.13 o -3 2 1 288.61 302.87 3.15 o -2 2 1 160.25 183.19 1.72 o -1 2 1 445.81 467.22 4.11 o 0 2 1 15.17 14.13 0.19 o 1 2 1 243.35 247.95 2.24 o 2 2 1 40.48 35.80 0.44 o 3 2 1 24.84 26.92 0.52 o 4 2 1 21.74 18.55 0.77 o 5 2 1 18.28 17.80 0.62 o 6 2 1 9.96 13.97 0.82 o -5 3 1 5.95 4.64 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5219.24 4658.08 142.64 o 0 0 2 884.93 830.48 16.87 o 1 0 2 1356.16 1291.11 25.36 o 2 0 2 392.31 408.67 8.01 o 3 0 2 373.45 395.95 7.89 o 4 0 2 357.64 368.92 7.52 o 5 0 2 88.37 88.28 2.27 o -6 1 2 0.12 0.26 0.12 o -5 1 2 139.24 139.28 1.91 o -4 1 2 31.79 29.19 0.50 o -3 1 2 5.14 6.95 0.19 o -2 1 2 531.92 577.60 5.66 o -1 1 2 365.29 387.73 3.80 o 0 1 2 0.97 0.86 0.04 o 1 1 2 3835.03 3661.78 50.47 o 2 1 2 468.54 500.46 5.66 o 3 1 2 1.77 2.52 0.13 o 4 1 2 10.91 11.08 0.31 o 5 1 2 2.25 3.23 0.39 o -6 2 2 1.67 1.72 0.36 o -5 2 2 0.12 0.10 0.09 o -4 2 2 29.18 31.98 0.56 o -3 2 2 189.76 206.10 2.22 o -2 2 2 138.33 159.39 1.72 o -1 2 2 300.24 308.25 2.76 o 0 2 2 33.21 36.58 0.41 o 1 2 2 15.65 16.90 0.25 o 2 2 2 5.30 5.16 0.15 o 3 2 2 8.87 11.75 0.26 o 4 2 2 0.01 -0.05 0.20 o 5 2 2 15.28 14.91 0.56 o 6 2 2 0.00 0.28 0.15 o -5 3 2 0.09 0.40 0.15 o -4 3 2 51.03 43.98 0.73 o -3 3 2 0.14 0.14 0.06 o -2 3 2 12.11 13.49 0.31 o -1 3 2 349.52 360.56 3.25 o 0 3 2 222.48 245.34 2.26 o 1 3 2 99.02 98.63 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o 5 1 3 74.60 76.14 1.50 o -6 2 3 0.93 0.99 0.27 o -5 2 3 32.57 32.93 0.70 o -4 2 3 0.12 0.42 0.09 o -3 2 3 1.25 1.85 0.15 o -2 2 3 20.73 22.72 0.38 o -1 2 3 23.31 23.80 0.36 o 0 2 3 212.13 210.18 2.14 o 1 2 3 284.92 290.26 2.91 o 2 2 3 12.69 11.23 0.23 o 3 2 3 3.54 3.60 0.15 o 4 2 3 33.39 34.84 0.86 o 5 2 3 10.61 8.84 0.50 o -5 3 3 1.34 1.37 0.15 o -4 3 3 0.00 0.10 0.07 o -3 3 3 0.61 1.13 0.12 o -2 3 3 2.60 2.41 0.14 o -1 3 3 45.61 40.01 0.58 o 0 3 3 55.17 50.36 0.58 o 1 3 3 72.74 66.39 0.73 o 2 3 3 39.04 39.89 0.92 o 3 3 3 37.94 39.63 0.93 o 4 3 3 7.15 6.63 0.42 o 5 3 3 5.24 5.67 0.41 o -5 4 3 0.00 -0.04 0.11 o -4 4 3 7.14 5.26 0.29 o -3 4 3 2.11 2.07 0.17 o -2 4 3 23.21 22.61 0.46 o -1 4 3 1.29 1.66 0.13 o 0 4 3 8.56 8.38 0.21 o 1 4 3 75.20 70.30 1.07 o 2 4 3 116.03 109.85 1.94 o 3 4 3 1.78 1.54 0.22 o 4 4 3 2.73 2.99 0.32 o -4 5 3 18.37 22.02 0.71 o -3 5 3 12.75 14.94 0.46 o -2 5 3 0.90 1.26 0.15 o -1 5 3 11.21 11.05 0.37 o 0 5 3 120.94 130.71 1.83 o 1 5 3 90.62 90.24 1.63 o 2 5 3 10.11 8.89 0.71 o 3 5 3 0.13 0.07 0.12 o 4 5 3 8.09 10.61 0.54 o -2 6 3 4.16 4.32 0.30 o -1 6 3 14.36 15.02 0.63 o 0 6 3 5.85 6.06 0.39 o 1 6 3 11.84 13.33 0.59 o 2 6 3 1.85 2.18 0.30 o -6 0 4 78.34 74.49 2.19 o -5 0 4 8.52 9.32 0.58 o -4 0 4 112.08 101.39 1.37 o -3 0 4 22.79 20.96 0.47 o -2 0 4 671.85 669.32 8.14 o -1 0 4 81.39 61.86 0.98 o 0 0 4 361.23 363.28 5.04 o 1 0 4 2296.41 2291.72 38.60 o 2 0 4 82.97 81.03 1.29 o 3 0 4 236.92 262.31 5.33 o 4 0 4 136.16 143.76 3.21 o 5 0 4 13.90 13.46 0.73 o -6 1 4 35.09 34.00 0.93 o -5 1 4 13.01 12.06 0.75 o -4 1 4 190.52 186.86 2.06 o -3 1 4 217.67 246.61 2.57 o -2 1 4 256.98 281.07 2.53 o -1 1 4 296.14 303.10 2.44 o 0 1 4 5627.74 5228.48 154.04 o 1 1 4 63.69 58.96 0.75 o 2 1 4 863.24 890.08 9.95 o 3 1 4 0.28 0.14 0.07 o 4 1 4 0.01 0.01 0.11 o 5 1 4 2.24 1.74 0.30 o 6 1 4 0.10 -0.03 0.17 o -6 2 4 1.60 1.74 0.26 o -5 2 4 0.54 0.40 0.10 o -4 2 4 36.81 37.82 0.63 o -3 2 4 0.21 0.58 0.08 o -2 2 4 75.00 81.99 0.99 o -1 2 4 68.64 67.65 0.72 o 0 2 4 57.91 60.01 0.70 o 1 2 4 0.16 0.04 0.06 o 2 2 4 706.16 755.24 7.38 o 3 2 4 5.38 3.37 0.18 o 4 2 4 0.86 0.60 0.19 o 5 2 4 3.67 2.96 0.31 o -5 3 4 46.56 44.74 0.79 o -4 3 4 14.82 13.28 0.36 o -3 3 4 1.04 0.49 0.09 o -2 3 4 54.95 57.37 0.79 o -1 3 4 801.12 874.88 7.65 o 0 3 4 11.08 11.35 0.25 o 1 3 4 1.23 0.77 0.08 o 2 3 4 207.45 204.32 2.17 o 3 3 4 3.60 3.71 0.29 o 4 3 4 3.03 2.96 0.32 o 5 3 4 1.78 2.14 0.28 o -5 4 4 0.00 0.11 0.12 o -4 4 4 22.65 19.91 0.49 o -3 4 4 0.45 1.07 0.13 o -2 4 4 22.03 21.31 0.44 o -1 4 4 29.67 28.61 0.58 o 0 4 4 3.15 2.72 0.16 o 1 4 4 22.47 18.78 0.44 o 2 4 4 222.25 227.16 3.57 o 3 4 4 0.08 0.50 0.15 o 4 4 4 0.61 0.89 0.20 o -4 5 4 24.13 24.00 0.69 o -3 5 4 0.80 0.67 0.13 o -2 5 4 0.21 0.33 0.10 o -1 5 4 4.61 4.77 0.26 o 0 5 4 7.35 6.72 0.50 o 1 5 4 0.80 0.60 0.17 o 2 5 4 9.90 7.98 0.43 o 3 5 4 0.01 -0.11 0.11 o -2 6 4 1.63 2.70 0.25 o -1 6 4 6.20 6.08 0.40 o 0 6 4 13.03 12.95 0.81 o 1 6 4 9.11 8.35 0.53 o 2 6 4 0.10 0.23 0.17 o -6 1 5 18.26 16.04 0.86 o -5 1 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o 2 4 5 48.12 49.54 1.66 o 3 4 5 3.64 3.32 0.33 o 4 4 5 3.47 2.91 0.33 o -4 5 5 38.39 42.14 0.80 o -3 5 5 14.36 13.84 0.41 o -2 5 5 0.40 0.18 0.10 o -1 5 5 8.06 8.73 0.33 o 0 5 5 10.49 9.17 0.33 o 1 5 5 5.19 4.80 0.35 o 2 5 5 4.39 4.61 0.35 o 3 5 5 16.97 17.52 0.68 o -2 6 5 0.12 0.21 0.12 o -1 6 5 4.34 4.16 0.35 o 0 6 5 2.59 2.53 0.44 o 1 6 5 8.84 9.21 0.49 o 2 6 5 0.10 0.09 0.15 o -6 0 6 0.30 -0.05 0.17 o -5 0 6 604.09 589.15 11.97 o -4 0 6 4.59 4.98 0.26 o -3 0 6 64.49 60.69 0.85 o -2 0 6 672.69 750.81 8.42 o -1 0 6 279.23 259.91 3.67 o 0 0 6 165.81 161.78 2.33 o 1 0 6 197.66 217.23 3.09 o 2 0 6 301.28 314.48 4.47 o 3 0 6 27.45 30.08 0.66 o 4 0 6 33.43 30.93 1.13 o 5 0 6 25.22 26.08 1.10 o -6 1 6 0.16 0.30 0.14 o -5 1 6 114.74 116.39 1.69 o -4 1 6 62.01 54.31 0.77 o -3 1 6 338.72 351.38 3.18 o -2 1 6 0.36 0.53 0.08 o -1 1 6 106.22 106.89 1.01 o 0 1 6 376.74 369.53 3.64 o 1 1 6 276.73 277.13 3.23 o 2 1 6 13.05 13.62 0.27 o 3 1 6 37.10 35.73 0.76 o 4 1 6 98.64 104.16 1.81 o 5 1 6 37.80 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