#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/97/2209739.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_2209739_Fobs loop_ _publ_author_name 'Wen, Yong-Hong' 'Zhang, Kun' 'Li, Xue-Mei' 'Bi, Sai' 'Zhang, Shu-Sheng' _publ_section_title ; N,N'-Bis(3-methoxyphenyl)oxamide ; _journal_coeditor_code AT2064 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3443 _journal_page_last o3444 _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 91.396 _cell_angle_gamma 90.000 _cell_length_a 5.0776 _cell_length_b 5.3347 _cell_length_c 26.2432 _exptl_crystal_F_000 316.00 _reflns_d_resolution_high 0.8103 _[local]_cod_data_source_file at2064Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' q191m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 84.63 _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 3342.80 3191.45 40.91 o 2 0 0 707.83 741.56 10.59 o 3 0 0 57.07 54.31 2.02 o 5 0 0 22.49 24.21 1.75 o 6 0 0 13.16 15.91 1.88 o 1 1 0 1921.85 1937.20 12.60 o 2 1 0 755.98 797.84 5.75 o 3 1 0 12.03 9.64 1.03 o 4 1 0 320.10 320.57 3.87 o 5 1 0 61.48 55.97 2.02 o 6 1 0 2.64 1.87 0.98 o 0 2 0 83.91 67.04 1.06 o 1 2 0 143.62 143.28 1.27 o 2 2 0 0.31 0.34 0.54 o 3 2 0 55.95 62.30 1.49 o 4 2 0 224.67 220.23 3.39 o 5 2 0 5.81 6.09 0.89 o 1 3 0 10.76 8.74 0.34 o 2 3 0 9.04 8.43 0.65 o 3 3 0 21.07 19.06 0.93 o 4 3 0 37.98 38.74 1.86 o 5 3 0 32.03 30.43 2.21 o 0 4 0 29.00 25.07 0.90 o 1 4 0 1.60 1.62 0.52 o 2 4 0 42.17 44.58 1.88 o 3 4 0 27.98 33.53 1.16 o 4 4 0 8.29 8.30 0.77 o 1 5 0 16.28 18.71 1.12 o 2 5 0 16.19 16.68 0.94 o 3 5 0 3.69 1.96 0.48 o 4 5 0 0.55 0.88 0.49 o 0 6 0 49.06 53.37 3.44 o 1 6 0 0.12 0.31 0.53 o 2 6 0 10.63 13.17 1.53 o -5 1 1 58.08 57.33 2.76 o -4 1 1 91.51 85.78 1.75 o -3 1 1 5.36 5.14 0.38 o -2 1 1 328.83 357.62 2.99 o -1 1 1 383.97 399.42 2.98 o 0 1 1 200.82 194.60 1.41 o 1 1 1 104.11 85.94 1.21 o 2 1 1 26.28 27.51 0.60 o 3 1 1 26.29 28.24 0.93 o 4 1 1 31.92 32.39 1.41 o 5 1 1 29.64 29.46 1.52 o 6 1 1 9.33 12.24 1.83 o -5 2 1 42.51 37.77 2.56 o -4 2 1 1.40 1.84 0.42 o -3 2 1 48.94 47.30 1.55 o -2 2 1 325.11 372.97 3.17 o -1 2 1 119.49 129.97 1.11 o 0 2 1 8.22 7.24 0.44 o 1 2 1 88.68 88.49 1.37 o 2 2 1 8.00 10.92 0.60 o 3 2 1 3.62 2.48 0.40 o 4 2 1 24.01 19.46 1.02 o 5 2 1 5.57 7.37 1.17 o -5 3 1 1.71 1.67 0.80 o -4 3 1 1.02 1.46 0.42 o -3 3 1 38.97 36.28 1.25 o -2 3 1 6.01 6.10 0.51 o -1 3 1 94.07 99.40 1.18 o 0 3 1 31.01 26.14 0.55 o 1 3 1 82.93 96.11 1.06 o 2 3 1 293.29 296.36 4.05 o 3 3 1 8.87 6.39 1.04 o 4 3 1 9.37 10.71 0.91 o 5 3 1 0.36 1.11 0.91 o -4 4 1 6.10 2.78 0.67 o -3 4 1 7.04 6.00 0.62 o -2 4 1 55.15 48.29 1.28 o -1 4 1 112.80 115.77 1.89 o 0 4 1 78.58 82.30 1.46 o 1 4 1 34.25 29.75 0.95 o 2 4 1 132.71 127.84 2.14 o 3 4 1 127.86 111.13 2.14 o 4 4 1 8.55 7.43 0.74 o -4 5 1 15.92 16.49 1.31 o -3 5 1 13.70 16.12 1.01 o -2 5 1 7.73 8.97 0.75 o -1 5 1 65.55 69.18 1.93 o 0 5 1 0.62 0.40 0.42 o 1 5 1 44.06 47.95 1.77 o 2 5 1 16.78 18.73 0.99 o 3 5 1 19.91 16.75 1.27 o 4 5 1 16.97 17.93 1.34 o -2 6 1 16.95 17.39 2.40 o -1 6 1 87.25 91.63 5.26 o 0 6 1 25.70 27.56 1.90 o 1 6 1 5.85 6.47 1.08 o 2 6 1 0.69 2.33 0.75 o -4 0 2 49.47 49.54 2.28 o -3 0 2 38.83 35.93 1.66 o -2 0 2 106.65 118.07 2.74 o -1 0 2 0.91 3.59 1.01 o 0 0 2 777.94 734.90 7.08 o 1 0 2 2003.22 1811.23 23.00 o 2 0 2 118.09 120.62 2.72 o 3 0 2 54.96 54.16 2.02 o 4 0 2 12.09 9.94 1.16 o 5 0 2 751.95 800.12 13.51 o 6 0 2 72.64 70.04 3.53 o -6 1 2 5.99 9.10 1.54 o -5 1 2 27.15 26.96 1.38 o -4 1 2 115.27 110.09 2.33 o -3 1 2 28.84 34.06 0.82 o -2 1 2 608.22 663.86 4.91 o -1 1 2 1080.72 1043.27 6.31 o 0 1 2 101.85 95.05 0.92 o 1 1 2 1.90 0.30 0.15 o 2 1 2 7.48 9.42 0.37 o 3 1 2 337.55 366.47 3.87 o 4 1 2 137.40 129.01 2.91 o 5 1 2 236.45 247.35 4.66 o 6 1 2 0.54 0.30 1.31 o -5 2 2 3.43 3.82 1.11 o -4 2 2 1.59 1.64 0.48 o -3 2 2 91.12 93.47 1.82 o -2 2 2 711.01 800.03 5.92 o -1 2 2 185.44 192.37 1.48 o 0 2 2 9.24 7.59 0.30 o 1 2 2 1848.14 1942.27 18.78 o 2 2 2 32.80 36.98 1.03 o 3 2 2 172.10 172.32 2.69 o 4 2 2 20.76 18.60 1.02 o 5 2 2 16.58 16.12 1.36 o -5 3 2 38.37 41.09 1.67 o -4 3 2 40.10 34.31 1.16 o -3 3 2 7.61 7.19 0.60 o -2 3 2 18.87 20.91 0.76 o -1 3 2 166.99 151.09 1.41 o 0 3 2 106.35 118.73 1.59 o 1 3 2 1039.92 1106.60 8.14 o 2 3 2 3.60 2.75 0.51 o 3 3 2 0.02 -0.06 0.30 o 4 3 2 20.36 19.24 1.11 o 5 3 2 0.96 1.06 0.49 o -4 4 2 38.03 33.49 1.50 o -3 4 2 6.87 5.39 0.73 o -2 4 2 11.49 9.38 0.67 o -1 4 2 28.41 26.83 0.90 o 0 4 2 285.94 297.19 2.81 o 1 4 2 4.96 5.04 0.50 o 2 4 2 3.14 2.53 0.42 o 3 4 2 4.82 6.44 0.75 o 4 4 2 1.88 1.66 0.54 o -4 5 2 4.90 3.42 0.69 o -3 5 2 21.62 16.99 1.21 o -2 5 2 0.18 0.59 0.33 o -1 5 2 25.95 26.40 1.22 o 0 5 2 166.13 178.91 6.16 o 1 5 2 19.16 20.52 1.27 o 2 5 2 3.71 4.00 0.54 o 3 5 2 21.29 19.87 1.10 o 4 5 2 4.01 6.41 0.94 o -2 6 2 1.86 2.79 0.81 o -1 6 2 24.22 27.92 1.82 o 0 6 2 48.30 48.82 2.54 o 1 6 2 86.22 91.88 7.72 o 2 6 2 0.00 0.64 0.57 o -6 1 3 24.61 26.21 1.57 o -5 1 3 0.50 0.27 0.58 o -4 1 3 119.01 118.45 2.09 o -3 1 3 0.25 -0.02 0.17 o -2 1 3 13.92 10.72 0.47 o -1 1 3 6947.91 6322.64 38.12 o 0 1 3 7162.84 6273.77 82.92 o 1 1 3 121.51 120.90 1.65 o 2 1 3 0.55 0.35 0.15 o 3 1 3 311.63 351.61 3.78 o 4 1 3 71.53 75.84 2.19 o 5 1 3 8.84 10.14 1.09 o 6 1 3 0.32 -0.39 1.03 o -5 2 3 60.47 60.34 2.35 o -4 2 3 29.07 28.13 1.44 o -3 2 3 49.05 48.47 1.47 o -2 2 3 111.20 114.36 1.32 o -1 2 3 915.44 938.53 5.99 o 0 2 3 208.06 205.79 1.75 o 1 2 3 41.30 48.79 0.96 o 2 2 3 159.39 151.55 2.25 o 3 2 3 145.12 140.22 2.84 o 4 2 3 130.23 132.79 2.59 o 5 2 3 12.87 14.91 1.93 o -5 3 3 11.95 11.46 1.05 o -4 3 3 16.74 14.22 1.04 o -3 3 3 15.24 15.04 0.87 o -2 3 3 9.49 11.09 1.00 o -1 3 3 65.52 64.28 0.84 o 0 3 3 11.15 9.52 0.43 o 1 3 3 3.87 2.39 0.42 o 2 3 3 79.65 72.87 1.65 o 3 3 3 3.51 5.12 0.77 o 4 3 3 25.16 22.73 1.17 o 5 3 3 1.43 2.53 0.57 o -4 4 3 20.95 16.76 1.22 o -3 4 3 132.93 122.39 2.34 o -2 4 3 2.99 3.23 0.44 o -1 4 3 0.17 0.33 0.25 o 0 4 3 1.67 1.40 0.29 o 1 4 3 0.41 0.04 0.24 o 2 4 3 2.48 2.75 0.50 o 3 4 3 17.86 17.27 1.20 o 4 4 3 19.86 21.16 1.29 o -4 5 3 30.32 33.35 1.60 o -3 5 3 18.31 18.89 1.28 o -2 5 3 20.13 19.64 1.00 o -1 5 3 26.95 25.92 1.24 o 0 5 3 39.09 44.63 1.96 o 1 5 3 40.99 39.37 1.42 o 2 5 3 3.23 3.20 0.49 o 3 5 3 18.11 19.63 1.20 o 4 5 3 5.49 3.18 0.58 o -2 6 3 11.28 15.13 2.17 o -1 6 3 18.17 22.74 1.75 o 0 6 3 31.66 33.30 1.90 o 1 6 3 2.63 2.32 0.77 o 2 6 3 0.79 1.63 0.67 o -5 0 4 169.55 195.71 5.47 o -4 0 4 234.75 228.43 5.41 o -3 0 4 207.84 211.89 4.65 o -2 0 4 349.17 383.34 4.54 o -1 0 4 4553.15 4039.06 67.39 o 0 0 4 324.01 303.68 3.12 o 1 0 4 1149.32 1064.84 14.05 o 2 0 4 127.72 117.46 2.68 o 3 0 4 2.38 2.00 0.52 o 4 0 4 17.55 13.44 1.33 o 5 0 4 21.79 21.02 1.74 o 6 0 4 0.21 1.24 0.63 o -6 1 4 0.26 1.24 0.51 o -5 1 4 49.38 49.56 1.98 o -4 1 4 0.46 0.14 0.43 o -3 1 4 179.44 191.53 2.17 o -2 1 4 4.34 3.13 0.20 o -1 1 4 4845.55 4417.90 28.26 o 0 1 4 1393.49 1448.55 8.50 o 1 1 4 756.83 776.82 5.43 o 2 1 4 323.20 357.62 3.08 o 3 1 4 351.45 363.55 3.94 o 4 1 4 25.09 30.68 2.39 o 5 1 4 1.40 1.38 0.58 o 6 1 4 11.21 11.30 2.02 o -5 2 4 22.06 25.53 2.23 o -4 2 4 2.75 2.75 0.40 o -3 2 4 23.44 24.35 0.81 o -2 2 4 432.78 431.46 3.32 o -1 2 4 32.39 38.06 0.67 o 0 2 4 181.73 185.66 1.76 o 1 2 4 133.33 139.79 1.65 o 2 2 4 4.83 3.71 0.45 o 3 2 4 0.03 0.25 0.53 o 4 2 4 31.63 34.17 1.33 o 5 2 4 0.10 -0.20 0.41 o -5 3 4 3.98 2.38 0.56 o -4 3 4 6.08 5.85 0.88 o -3 3 4 20.76 22.39 0.87 o -2 3 4 42.44 44.05 1.08 o -1 3 4 249.31 247.79 2.29 o 0 3 4 55.03 58.29 1.12 o 1 3 4 436.44 448.03 6.12 o 2 3 4 151.73 163.71 4.48 o 3 3 4 23.37 20.35 0.98 o 4 3 4 75.15 78.69 2.38 o 5 3 4 1.79 1.10 0.58 o -4 4 4 5.37 4.43 0.70 o -3 4 4 7.24 7.76 1.01 o -2 4 4 5.44 4.84 0.52 o -1 4 4 6.55 5.68 0.52 o 0 4 4 3.16 3.46 0.44 o 1 4 4 55.96 54.09 1.28 o 2 4 4 7.55 8.17 0.76 o 3 4 4 49.67 48.81 1.72 o 4 4 4 0.92 0.58 0.45 o -4 5 4 0.63 1.36 0.51 o -3 5 4 22.62 22.12 1.34 o -2 5 4 2.10 2.67 0.48 o -1 5 4 92.64 98.35 2.34 o 0 5 4 19.66 19.20 1.42 o 1 5 4 0.38 0.13 0.35 o 2 5 4 10.23 8.38 0.77 o 3 5 4 2.64 2.33 0.48 o -2 6 4 47.79 52.17 4.73 o -1 6 4 20.09 21.50 2.47 o 0 6 4 2.15 2.38 0.74 o 1 6 4 11.98 11.17 1.34 o 2 6 4 10.27 7.65 1.17 o -6 1 5 12.10 15.18 1.87 o -5 1 5 3.10 2.77 0.90 o -4 1 5 114.46 114.99 1.83 o -3 1 5 223.39 237.96 2.20 o -2 1 5 109.75 119.51 1.14 o -1 1 5 1693.23 1704.18 9.19 o 0 1 5 285.76 292.54 2.10 o 1 1 5 293.06 287.41 2.39 o 2 1 5 34.76 29.68 0.85 o 3 1 5 74.49 85.65 1.56 o 4 1 5 260.56 257.52 4.48 o 5 1 5 200.79 194.99 4.15 o 6 1 5 1.80 1.64 0.61 o -5 2 5 108.41 110.50 3.24 o -4 2 5 27.55 23.65 1.07 o -3 2 5 173.26 184.72 2.01 o -2 2 5 8.46 6.12 0.43 o -1 2 5 55.96 61.04 0.88 o 0 2 5 810.57 835.12 5.39 o 1 2 5 71.67 76.24 0.94 o 2 2 5 80.83 83.45 1.63 o 3 2 5 36.18 34.00 1.15 o 4 2 5 377.02 396.48 6.14 o 5 2 5 37.59 41.54 2.89 o -5 3 5 5.32 4.77 0.73 o -4 3 5 26.71 29.02 1.29 o -3 3 5 30.28 31.63 1.00 o -2 3 5 95.51 103.33 2.31 o -1 3 5 148.12 144.75 1.64 o 0 3 5 377.23 392.04 3.16 o 1 3 5 335.11 359.34 3.47 o 2 3 5 0.56 0.63 0.33 o 3 3 5 2.40 3.07 0.48 o 4 3 5 15.92 14.21 1.08 o 5 3 5 2.14 2.86 0.76 o -4 4 5 4.92 4.38 0.72 o -3 4 5 5.86 5.24 0.69 o -2 4 5 1.33 1.34 0.34 o -1 4 5 185.79 172.74 2.38 o 0 4 5 0.79 1.27 0.32 o 1 4 5 15.42 15.49 0.88 o 2 4 5 34.35 30.87 1.39 o 3 4 5 29.23 33.50 1.36 o 4 4 5 11.19 10.41 0.99 o -3 5 5 5.97 6.15 0.81 o -2 5 5 3.87 3.22 0.59 o -1 5 5 162.12 158.60 3.02 o 0 5 5 266.25 285.64 5.27 o 1 5 5 32.61 31.99 1.31 o 2 5 5 29.36 26.47 1.11 o 3 5 5 0.57 1.22 0.42 o -2 6 5 15.75 15.16 1.58 o -1 6 5 0.50 0.74 0.69 o 0 6 5 5.93 6.05 1.04 o 1 6 5 9.24 9.29 2.02 o 2 6 5 2.86 3.17 0.84 o -5 0 6 78.75 77.55 3.34 o -4 0 6 156.03 153.56 3.08 o -3 0 6 329.11 345.56 4.93 o -2 0 6 315.68 305.22 3.91 o -1 0 6 6841.83 6160.41 137.32 o 0 0 6 603.12 551.52 5.47 o 1 0 6 334.45 349.79 5.52 o 2 0 6 2377.20 2556.10 32.86 o 3 0 6 514.72 582.60 9.43 o 4 0 6 0.52 2.06 0.61 o 6 0 6 16.71 18.39 2.15 o -5 1 6 0.40 0.03 0.50 o -4 1 6 5.81 5.33 0.58 o -3 1 6 29.84 30.30 0.74 o -2 1 6 1740.22 1829.45 11.08 o -1 1 6 772.06 754.57 4.36 o 0 1 6 3895.40 3527.84 22.75 o 1 1 6 7.75 8.10 0.33 o 2 1 6 3.19 2.29 0.26 o 3 1 6 72.77 73.47 1.56 o 4 1 6 64.98 65.86 3.70 o 5 1 6 17.32 18.18 1.39 o 6 1 6 0.02 0.05 0.65 o -5 2 6 20.98 24.55 1.60 o -4 2 6 0.65 0.25 0.34 o -3 2 6 0.16 0.49 0.22 o -2 2 6 1088.12 1104.57 7.16 o -1 2 6 581.57 602.21 4.18 o 0 2 6 12.58 13.84 0.42 o 1 2 6 85.96 79.22 1.05 o 2 2 6 245.60 241.17 3.10 o 3 2 6 175.03 175.88 2.83 o 4 2 6 188.37 188.02 4.37 o 5 2 6 1.13 0.34 0.69 o -5 3 6 2.05 6.44 1.04 o -4 3 6 92.29 84.73 2.19 o -3 3 6 7.72 10.11 0.80 o -2 3 6 10.33 10.88 0.61 o -1 3 6 45.82 37.16 0.84 o 0 3 6 97.48 100.42 1.41 o 1 3 6 2.24 2.67 0.34 o 2 3 6 43.55 39.70 1.24 o 3 3 6 16.98 18.26 1.03 o 4 3 6 24.63 25.69 1.23 o 5 3 6 0.04 0.11 0.49 o -4 4 6 8.33 9.10 0.95 o -3 4 6 15.63 13.65 2.09 o -2 4 6 7.86 7.78 0.63 o -1 4 6 138.79 139.48 2.54 o 0 4 6 179.91 193.75 2.54 o 1 4 6 3.59 4.49 0.50 o 2 4 6 4.26 5.17 0.62 o 3 4 6 11.68 11.83 0.96 o 4 4 6 34.92 37.62 2.90 o -3 5 6 7.17 6.14 0.80 o -2 5 6 0.02 -0.12 0.32 o -1 5 6 43.04 46.24 1.65 o 0 5 6 103.04 100.45 7.80 o 1 5 6 5.53 5.07 0.68 o 2 5 6 8.42 8.64 0.75 o 3 5 6 12.64 13.26 1.12 o -2 6 6 0.71 0.76 0.59 o -1 6 6 11.23 12.63 2.07 o 0 6 6 3.99 5.43 0.99 o 1 6 6 0.06 1.12 0.61 o 2 6 6 7.41 8.07 2.12 o -6 1 7 2.41 3.10 1.22 o -5 1 7 48.02 46.67 2.07 o -4 1 7 22.06 19.39 0.92 o -3 1 7 61.89 55.74 0.94 o -2 1 7 630.33 633.22 4.26 o -1 1 7 110.79 101.67 1.02 o 0 1 7 1322.29 1335.32 8.01 o 1 1 7 27.64 30.64 0.62 o 2 1 7 171.30 174.37 2.18 o 3 1 7 9.79 12.11 0.63 o 4 1 7 83.21 80.88 2.36 o 5 1 7 36.36 35.16 4.74 o 6 1 7 5.95 8.75 1.70 o -5 2 7 9.93 11.74 1.01 o -4 2 7 2.01 2.20 0.45 o -3 2 7 7.14 7.21 0.51 o -2 2 7 222.83 219.40 2.33 o -1 2 7 399.03 403.42 3.06 o 0 2 7 1889.89 2036.18 12.12 o 1 2 7 609.88 612.59 4.70 o 2 2 7 224.52 210.44 2.87 o 3 2 7 3.44 5.19 0.59 o 4 2 7 87.41 91.26 2.67 o 5 2 7 0.00 0.54 0.46 o -5 3 7 23.64 22.49 1.41 o -4 3 7 11.07 8.33 0.83 o -3 3 7 20.11 14.99 0.95 o -2 3 7 67.22 60.89 1.27 o -1 3 7 1.60 1.94 0.30 o 0 3 7 3.08 4.59 0.45 o 1 3 7 83.08 83.96 1.45 o 2 3 7 8.27 10.60 0.76 o 3 3 7 14.52 11.17 0.87 o 4 3 7 80.06 89.02 2.30 o 5 3 7 62.66 65.73 2.62 o -4 4 7 2.55 2.49 0.76 o -3 4 7 4.50 3.74 0.60 o -2 4 7 1.81 1.43 0.43 o -1 4 7 0.03 -0.14 0.27 o 0 4 7 3.61 4.62 0.51 o 1 4 7 0.08 0.07 0.24 o 2 4 7 12.13 14.24 0.95 o 3 4 7 34.02 30.90 1.34 o 4 4 7 93.12 97.62 2.58 o -3 5 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