#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:53:23 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181113 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/93/2219379.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_2219379_Fobs loop_ _publ_author_name 'Yang, Wei' 'Liu, Xiaoyu' _publ_section_title ; Diethyl N,N'-(p-phenylene)dioxamate ; _journal_coeditor_code IS2327 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1852 _journal_volume 64 _journal_year 2008 _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 95.566 _cell_angle_gamma 90.000 _cell_length_a 11.3284 _cell_length_b 7.7690 _cell_length_c 8.3717 _exptl_crystal_F_000 324.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file is2327Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' qq in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 142.56 _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 1091.85 1055.90 10.20 o 2 0 0 1652.16 1579.35 21.74 o 3 0 0 139.50 124.54 1.25 o 4 0 0 183.03 162.93 1.64 o 5 0 0 135.15 150.16 1.78 o 6 0 0 471.30 483.27 4.90 o 7 0 0 238.98 199.85 3.35 o 8 0 0 358.67 343.36 4.30 o 9 0 0 90.91 77.49 1.77 o 10 0 0 36.25 34.53 1.33 o 11 0 0 53.82 55.68 1.64 o 12 0 0 23.46 25.69 1.77 o 13 0 0 11.18 11.65 1.39 o 1 1 0 631.53 649.82 4.20 o 2 1 0 4169.64 3989.73 40.26 o 3 1 0 659.75 638.36 4.49 o 4 1 0 194.89 175.63 1.23 o 5 1 0 562.90 583.27 3.57 o 6 1 0 7.86 7.43 0.22 o 7 1 0 107.24 98.88 0.91 o 8 1 0 4.11 4.26 0.21 o 9 1 0 20.82 22.58 0.50 o 10 1 0 25.44 23.06 0.61 o 11 1 0 21.07 21.60 1.02 o 12 1 0 9.80 10.51 0.88 o 13 1 0 1.93 2.02 0.77 o 0 2 0 39.36 33.23 0.95 o 1 2 0 109.22 122.32 1.47 o 2 2 0 623.40 644.08 4.57 o 3 2 0 34.91 33.17 0.45 o 4 2 0 33.97 27.77 0.42 o 5 2 0 228.35 226.45 1.78 o 6 2 0 198.74 216.20 1.77 o 7 2 0 33.75 36.10 0.58 o 8 2 0 55.22 59.59 0.79 o 9 2 0 29.63 29.40 0.68 o 10 2 0 14.11 12.94 0.48 o 11 2 0 18.80 18.08 0.90 o 12 2 0 0.23 0.56 0.41 o 13 2 0 1.96 1.75 0.86 o 1 3 0 329.07 285.63 2.20 o 2 3 0 0.86 0.00 0.09 o 3 3 0 161.71 179.04 1.43 o 4 3 0 14.88 13.96 0.33 o 5 3 0 12.04 14.15 0.33 o 6 3 0 100.78 112.06 1.10 o 7 3 0 84.94 80.76 0.99 o 8 3 0 0.01 0.00 0.15 o 9 3 0 13.63 10.29 0.52 o 10 3 0 20.11 22.82 0.76 o 11 3 0 1.36 1.79 0.43 o 12 3 0 7.40 7.24 0.87 o 0 4 0 1170.59 1423.01 14.90 o 1 4 0 3.46 6.76 0.23 o 2 4 0 72.97 67.28 0.77 o 3 4 0 317.58 331.11 2.60 o 4 4 0 43.66 45.79 0.63 o 5 4 0 50.69 44.47 0.69 o 6 4 0 6.56 7.93 0.35 o 7 4 0 12.67 12.83 0.44 o 8 4 0 144.14 151.15 2.08 o 9 4 0 1.46 1.60 0.28 o 10 4 0 48.45 51.98 1.14 o 11 4 0 0.47 0.00 0.41 o 12 4 0 0.02 0.06 0.47 o 1 5 0 65.21 69.04 0.83 o 2 5 0 8.58 5.27 0.25 o 3 5 0 35.78 33.55 0.68 o 4 5 0 128.45 129.47 1.60 o 5 5 0 0.00 0.04 0.16 o 6 5 0 24.66 27.53 0.75 o 7 5 0 0.34 0.00 0.36 o 8 5 0 175.18 186.97 2.50 o 9 5 0 38.07 33.70 0.92 o 10 5 0 0.29 0.66 0.48 o 11 5 0 0.00 0.00 0.42 o 0 6 0 65.40 62.69 1.30 o 1 6 0 12.41 13.82 0.49 o 2 6 0 60.72 63.84 1.14 o 3 6 0 23.40 25.64 0.65 o 4 6 0 29.55 26.76 0.74 o 5 6 0 82.24 85.64 1.46 o 6 6 0 7.79 8.58 0.48 o 7 6 0 8.75 10.88 0.55 o 8 6 0 14.19 10.93 0.68 o 9 6 0 13.15 12.39 1.12 o 10 6 0 0.10 0.00 0.49 o 1 7 0 7.32 6.63 0.32 o 2 7 0 16.60 13.40 0.48 o 3 7 0 67.21 60.36 1.20 o 4 7 0 0.87 1.10 0.27 o 5 7 0 12.47 10.94 0.65 o 6 7 0 24.14 25.97 1.91 o 7 7 0 0.05 0.22 0.52 o 8 7 0 7.20 6.77 0.96 o 0 8 0 5.05 3.41 0.42 o 1 8 0 11.46 14.45 0.53 o 2 8 0 14.64 13.42 1.57 o 3 8 0 0.52 0.00 0.58 o 4 8 0 0.00 0.00 0.71 o 5 8 0 6.28 5.19 1.19 o 6 8 0 0.28 1.15 1.61 o 1 9 0 8.47 10.63 1.58 o 2 9 0 0.04 0.00 0.82 o 3 9 0 0.20 0.91 0.89 o -13 1 1 16.26 15.92 1.10 o -12 1 1 0.89 0.50 0.21 o -11 1 1 18.59 17.93 0.60 o -10 1 1 7.22 7.13 0.67 o -9 1 1 27.61 24.22 0.55 o -8 1 1 40.29 35.37 0.60 o -7 1 1 109.97 118.25 1.02 o -6 1 1 27.82 30.34 0.41 o -5 1 1 698.01 674.68 4.32 o -4 1 1 74.30 73.25 0.63 o -3 1 1 9739.87 9364.33 48.50 o -2 1 1 2660.73 2820.07 26.00 o -1 1 1 896.79 957.29 10.17 o 0 1 1 637.76 603.64 5.71 o 1 1 1 2817.57 2580.74 27.60 o 2 1 1 100.51 96.64 0.82 o 3 1 1 12.01 8.36 0.18 o 4 1 1 222.38 208.69 1.47 o 5 1 1 976.39 1011.90 6.31 o 6 1 1 601.42 606.19 3.75 o 7 1 1 37.26 32.65 0.46 o 8 1 1 73.97 69.59 0.96 o 9 1 1 2.20 3.31 0.27 o 10 1 1 3.18 3.66 0.44 o 11 1 1 21.28 18.81 0.63 o 12 1 1 16.82 16.23 1.39 o 13 1 1 4.17 4.48 0.71 o -13 2 1 22.83 24.86 1.34 o -12 2 1 27.05 26.11 0.74 o -11 2 1 0.37 0.34 0.29 o -10 2 1 20.56 22.09 0.55 o -9 2 1 0.40 0.16 0.14 o -8 2 1 26.36 24.71 0.48 o -7 2 1 16.89 15.81 0.37 o -6 2 1 146.03 156.81 1.23 o -5 2 1 222.10 245.95 1.80 o -4 2 1 929.43 903.21 5.31 o -3 2 1 101.95 85.53 0.69 o -2 2 1 668.59 761.12 4.71 o -1 2 1 127.81 102.15 0.96 o 0 2 1 244.41 222.75 1.83 o 1 2 1 0.35 0.06 0.08 o 2 2 1 586.47 572.60 4.36 o 3 2 1 101.21 87.44 1.01 o 4 2 1 523.35 589.56 4.60 o 5 2 1 13.22 15.21 0.42 o 6 2 1 155.22 148.27 1.32 o 7 2 1 0.01 0.11 0.11 o 8 2 1 0.43 0.31 0.16 o 9 2 1 24.88 24.85 0.65 o 10 2 1 4.34 4.57 0.35 o 11 2 1 32.85 37.21 0.98 o 12 2 1 21.13 21.67 1.24 o -12 3 1 2.17 3.21 0.53 o -11 3 1 11.91 13.09 0.48 o -10 3 1 1.80 2.17 0.25 o -9 3 1 24.79 26.71 0.55 o -8 3 1 33.38 34.77 0.68 o -7 3 1 3.33 1.56 0.18 o -6 3 1 63.70 77.19 0.91 o -5 3 1 32.28 33.01 0.56 o -4 3 1 159.41 165.16 1.38 o -3 3 1 569.42 591.10 4.05 o -2 3 1 233.34 246.33 1.73 o -1 3 1 17.58 21.03 0.32 o 0 3 1 1073.69 1120.99 8.44 o 1 3 1 323.01 329.17 3.34 o 2 3 1 135.26 124.75 1.39 o 3 3 1 27.72 31.93 0.54 o 4 3 1 80.06 77.28 0.90 o 5 3 1 2.90 0.97 0.14 o 6 3 1 266.86 275.55 2.19 o 7 3 1 54.82 61.53 0.89 o 8 3 1 18.29 21.50 0.79 o 9 3 1 23.64 23.29 0.74 o 10 3 1 1.07 1.12 0.30 o 11 3 1 7.98 7.89 0.85 o 12 3 1 6.81 6.08 0.83 o -12 4 1 1.43 1.37 0.59 o -11 4 1 24.98 26.14 1.37 o -10 4 1 3.19 3.84 0.32 o -9 4 1 3.48 3.43 0.37 o -8 4 1 22.76 19.62 0.56 o -7 4 1 0.00 0.38 0.18 o -6 4 1 1.62 1.42 0.17 o -5 4 1 43.21 36.92 0.59 o -4 4 1 28.52 29.46 0.43 o -3 4 1 68.69 79.94 0.81 o -2 4 1 685.52 679.67 4.86 o -1 4 1 7.04 8.80 0.25 o 0 4 1 276.96 296.34 2.31 o 1 4 1 416.47 418.34 3.78 o 2 4 1 83.52 101.87 1.26 o 3 4 1 21.33 32.23 0.64 o 4 4 1 262.85 240.73 2.63 o 5 4 1 85.33 90.41 1.39 o 6 4 1 31.74 31.42 0.71 o 7 4 1 42.00 41.72 0.95 o 8 4 1 3.69 3.59 0.37 o 9 4 1 85.57 85.21 1.53 o 10 4 1 11.45 10.60 2.49 o 11 4 1 1.11 0.97 0.50 o -11 5 1 3.21 2.48 0.65 o -10 5 1 3.31 3.06 0.64 o -9 5 1 0.97 1.89 0.27 o -8 5 1 76.49 76.89 1.22 o -7 5 1 107.88 108.32 1.61 o -6 5 1 1.98 3.95 0.30 o -5 5 1 60.78 58.13 0.86 o -4 5 1 2.98 2.77 0.23 o -3 5 1 176.06 200.74 1.78 o -2 5 1 0.58 0.35 0.14 o -1 5 1 194.32 187.22 1.75 o 0 5 1 1.50 0.79 0.13 o 1 5 1 183.76 206.06 2.20 o 2 5 1 0.50 0.76 0.17 o 3 5 1 65.71 73.05 1.12 o 4 5 1 10.14 9.94 0.42 o 5 5 1 315.21 312.60 3.56 o 6 5 1 238.67 234.18 2.91 o 7 5 1 16.14 13.25 0.60 o 8 5 1 0.84 0.87 0.28 o 9 5 1 1.46 1.63 0.55 o 10 5 1 1.09 1.72 0.58 o 11 5 1 0.73 0.40 0.50 o -10 6 1 3.45 3.99 0.99 o -9 6 1 0.94 0.63 0.51 o -8 6 1 0.86 1.49 0.47 o -7 6 1 0.64 0.61 0.21 o -6 6 1 73.55 72.27 1.27 o -5 6 1 68.66 67.46 1.19 o -4 6 1 1.92 2.66 0.26 o -3 6 1 5.78 4.59 0.34 o -2 6 1 1.96 1.30 0.17 o -1 6 1 58.38 47.36 0.88 o 0 6 1 0.83 0.00 0.12 o 1 6 1 53.49 57.58 0.90 o 2 6 1 2.64 0.78 0.22 o 3 6 1 184.25 192.10 2.25 o 4 6 1 164.78 169.51 2.10 o 5 6 1 126.76 132.89 2.56 o 6 6 1 42.75 47.31 1.10 o 7 6 1 4.29 4.35 0.57 o 8 6 1 0.90 1.59 0.58 o 9 6 1 13.05 11.63 1.11 o -8 7 1 0.26 0.78 0.53 o -7 7 1 0.70 0.34 0.86 o -6 7 1 12.60 15.13 0.61 o -5 7 1 12.52 13.18 0.53 o -4 7 1 10.95 8.37 0.59 o -3 7 1 0.24 0.00 0.16 o -2 7 1 53.28 56.46 1.14 o -1 7 1 29.79 24.32 0.60 o 0 7 1 0.16 0.18 0.19 o 1 7 1 15.88 15.86 0.51 o 2 7 1 22.82 26.41 0.65 o 3 7 1 0.88 1.01 0.22 o 4 7 1 0.00 0.27 0.24 o 5 7 1 2.64 3.10 0.42 o 6 7 1 5.02 5.74 1.26 o 7 7 1 11.79 12.26 1.55 o 8 7 1 1.86 2.28 0.68 o -6 8 1 1.21 0.52 0.91 o -5 8 1 2.62 2.49 1.00 o -4 8 1 0.54 0.00 0.59 o -3 8 1 1.63 1.46 0.33 o -2 8 1 45.16 47.63 1.15 o -1 8 1 0.11 0.00 0.28 o 0 8 1 58.41 57.83 1.29 o 1 8 1 6.35 4.26 0.52 o 2 8 1 1.32 0.41 0.60 o 3 8 1 3.14 1.67 0.80 o 4 8 1 4.63 7.38 1.16 o 5 8 1 1.47 0.57 0.59 o 6 8 1 4.67 3.85 0.81 o -2 9 1 0.18 1.13 0.95 o -1 9 1 0.04 2.16 0.95 o 0 9 1 1.80 3.40 1.15 o 1 9 1 0.14 1.29 0.70 o 2 9 1 19.60 20.13 1.97 o -13 0 2 6.61 4.96 1.08 o -12 0 2 12.01 10.69 1.28 o -11 0 2 3.41 3.33 0.80 o -10 0 2 21.21 18.76 1.08 o -9 0 2 0.29 0.41 0.16 o -8 0 2 36.37 32.91 0.74 o -7 0 2 88.59 100.82 1.32 o -6 0 2 552.62 599.32 6.13 o -5 0 2 389.54 409.42 4.31 o -4 0 2 179.90 218.81 2.73 o -3 0 2 724.40 740.01 7.23 o -2 0 2 20324.71 18486.72 192.98 o -1 0 2 1421.17 1469.52 23.47 o 1 0 2 1747.52 1840.43 19.95 o 2 0 2 3766.86 3855.40 51.40 o 3 0 2 210.30 196.40 2.40 o 4 0 2 164.36 149.13 2.01 o 5 0 2 409.04 425.39 4.15 o 6 0 2 9.88 16.29 0.37 o 7 0 2 121.37 125.10 1.98 o 8 0 2 14.23 16.26 0.67 o 9 0 2 87.84 84.02 1.67 o 10 0 2 96.39 101.97 1.96 o 11 0 2 32.18 33.40 1.11 o 12 0 2 12.40 10.17 0.93 o -13 1 2 0.66 0.32 0.48 o -12 1 2 2.34 1.59 0.55 o -11 1 2 3.27 3.46 0.62 o -10 1 2 0.55 0.21 0.46 o -9 1 2 4.81 6.68 0.30 o -8 1 2 7.63 8.44 0.36 o -7 1 2 3.41 8.17 0.24 o -6 1 2 26.11 36.57 0.50 o -5 1 2 141.20 111.74 1.02 o -4 1 2 551.82 479.31 3.40 o -3 1 2 457.64 515.73 3.33 o -2 1 2 698.58 768.11 5.13 o -1 1 2 79.20 103.75 1.55 o 0 1 2 1456.40 1464.47 13.66 o 1 1 2 0.23 0.00 0.13 o 2 1 2 314.28 283.81 2.57 o 3 1 2 1051.12 1100.27 7.69 o 4 1 2 37.94 41.89 0.46 o 5 1 2 468.26 474.50 3.32 o 6 1 2 69.91 76.34 0.80 o 7 1 2 2.67 2.38 0.24 o 8 1 2 28.64 33.54 1.13 o 9 1 2 163.14 165.97 1.92 o 10 1 2 19.40 17.43 0.55 o 11 1 2 0.38 0.01 0.22 o 12 1 2 3.22 3.73 0.70 o -13 2 2 6.24 6.94 0.86 o -12 2 2 3.26 2.49 0.58 o -11 2 2 3.64 3.25 0.62 o -10 2 2 22.26 24.87 0.83 o -9 2 2 65.98 60.66 0.90 o -8 2 2 170.35 184.90 1.62 o -7 2 2 4.10 2.69 0.16 o -6 2 2 174.11 179.22 2.17 o -5 2 2 62.63 49.49 0.54 o -4 2 2 243.27 234.17 1.86 o -3 2 2 594.77 584.66 4.34 o -2 2 2 164.67 177.22 1.64 o -1 2 2 212.38 224.25 2.20 o 0 2 2 78.63 94.75 0.98 o 1 2 2 8.65 4.97 0.19 o 2 2 2 3.90 4.67 0.22 o 3 2 2 3240.42 3364.84 22.79 o 4 2 2 576.91 651.05 4.71 o 5 2 2 10.22 8.82 0.24 o 6 2 2 2.94 2.06 0.19 o 7 2 2 0.39 0.97 0.39 o 8 2 2 10.86 10.30 0.40 o 9 2 2 0.40 0.07 0.21 o 10 2 2 5.00 5.65 0.41 o 11 2 2 0.32 0.14 0.59 o 12 2 2 0.90 1.11 0.54 o -12 3 2 5.05 6.42 0.70 o -11 3 2 7.26 6.88 0.64 o -10 3 2 1.27 1.71 0.45 o -9 3 2 0.10 0.00 0.16 o -8 3 2 80.57 85.01 1.10 o -7 3 2 274.09 249.62 2.13 o -6 3 2 0.48 0.52 0.14 o -5 3 2 772.76 757.73 5.14 o -4 3 2 50.85 65.52 0.76 o -3 3 2 130.32 159.72 1.29 o -2 3 2 15.53 16.89 0.26 o -1 3 2 663.15 681.49 4.60 o 0 3 2 172.13 171.27 1.53 o 1 3 2 1320.81 1338.05 9.25 o 2 3 2 190.96 220.62 3.65 o 3 3 2 60.13 57.58 0.63 o 4 3 2 36.68 47.33 0.77 o 5 3 2 0.92 2.36 0.21 o 6 3 2 25.96 28.41 0.66 o 7 3 2 26.81 29.23 0.71 o 8 3 2 5.18 4.15 0.43 o 9 3 2 8.36 7.32 0.45 o 10 3 2 1.42 2.23 0.37 o 11 3 2 2.11 2.96 0.66 o 12 3 2 10.06 9.52 1.00 o -12 4 2 7.91 7.95 0.81 o -11 4 2 0.02 0.43 0.35 o -10 4 2 40.27 48.97 1.25 o -9 4 2 11.76 10.51 0.74 o -8 4 2 7.13 8.68 0.41 o -7 4 2 0.93 1.83 0.22 o -6 4 2 84.72 95.05 1.10 o -5 4 2 33.94 30.52 0.54 o -4 4 2 19.81 21.78 0.47 o -3 4 2 1.28 2.39 0.23 o -2 4 2 469.65 511.70 3.54 o -1 4 2 32.19 40.88 0.52 o 0 4 2 5.81 4.79 0.20 o 1 4 2 105.12 123.14 1.25 o 2 4 2 12.01 13.62 0.39 o 3 4 2 39.17 30.93 0.57 o 4 4 2 0.06 0.00 0.14 o 5 4 2 43.11 48.94 0.98 o 6 4 2 106.44 97.95 1.42 o 7 4 2 0.08 0.00 0.19 o 8 4 2 61.68 67.68 1.35 o 9 4 2 4.15 2.81 0.38 o 10 4 2 5.62 6.20 0.84 o 11 4 2 0.08 0.52 0.54 o -11 5 2 15.92 16.19 1.01 o -10 5 2 11.75 12.72 0.88 o -9 5 2 1.99 1.48 0.46 o -8 5 2 8.38 8.92 0.41 o -7 5 2 2.23 2.45 0.25 o -6 5 2 2.80 2.58 0.27 o -5 5 2 21.34 27.95 0.63 o -4 5 2 75.98 67.56 0.94 o -3 5 2 0.66 0.92 0.17 o -2 5 2 150.17 146.41 1.51 o -1 5 2 0.45 0.23 0.14 o 0 5 2 11.36 17.05 0.46 o 1 5 2 49.01 42.56 0.77 o 2 5 2 28.23 24.75 0.58 o 3 5 2 45.79 40.26 0.70 o 4 5 2 137.47 123.39 1.45 o 5 5 2 29.65 38.11 1.05 o 6 5 2 396.45 407.04 4.52 o 7 5 2 84.12 83.55 1.54 o 8 5 2 1.53 0.58 0.30 o 9 5 2 3.33 4.09 0.73 o 10 5 2 3.85 5.29 0.85 o -10 6 2 2.48 1.43 0.51 o -9 6 2 10.62 11.56 0.87 o -8 6 2 25.46 26.59 1.33 o -7 6 2 24.52 21.26 0.79 o -6 6 2 7.85 8.34 0.44 o -5 6 2 0.26 0.00 0.16 o -4 6 2 5.05 4.15 0.29 o -3 6 2 0.74 0.79 0.21 o -2 6 2 4.13 4.44 0.33 o -1 6 2 7.27 7.76 0.37 o 0 6 2 12.67 14.43 0.49 o 1 6 2 24.40 26.72 0.65 o 2 6 2 30.30 23.47 0.81 o 3 6 2 228.69 243.55 2.61 o 4 6 2 21.62 24.69 0.62 o 5 6 2 0.56 0.00 0.20 o 6 6 2 11.97 13.67 0.71 o 7 6 2 7.10 6.48 0.52 o 8 6 2 1.39 0.78 0.58 o 9 6 2 0.80 0.58 0.63 o -8 7 2 8.01 9.53 1.01 o -7 7 2 6.02 4.70 0.79 o -6 7 2 0.08 0.00 0.29 o -5 7 2 28.52 25.64 0.85 o -4 7 2 56.78 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