#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2201624.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_2201624_Fobs loop_ _publ_author_name 'Xu, An-Wu' 'Zhang, Hua-Xin' 'Tan, Hai-Yan' 'Kang, Bei-Sheng' _publ_section_title ; N,N'-Bis(2-pyridylethyl)oxamide ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1164 _journal_page_last o1165 _journal_volume 58 _journal_year 2002 _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 100.279 _cell_angle_gamma 90.000 _cell_length_a 9.4890 _cell_length_b 6.2480 _cell_length_c 13.0624 _exptl_crystal_F_000 316.00 _reflns_d_resolution_high 0.7812 _[local]_cod_data_source_file su6000IIIsup2.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' H2OXEP in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 90.30 _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 2 0 0 11.32 17.11 0.47 o 3 0 0 1753.85 1739.97 14.99 o 4 0 0 3.66 3.94 0.19 o 5 0 0 72.64 80.82 0.91 o 6 0 0 85.54 70.45 1.27 o 7 0 0 10.68 10.17 0.45 o 8 0 0 4.08 5.87 0.74 o 9 0 0 44.72 44.03 1.55 o 10 0 0 86.87 85.71 2.40 o 11 0 0 25.62 27.99 1.41 o 1 1 0 1442.10 1409.27 12.13 o 2 1 0 3846.14 3849.75 78.43 o 3 1 0 665.97 609.84 9.74 o 4 1 0 195.85 189.78 1.57 o 5 1 0 157.14 143.96 1.15 o 6 1 0 0.10 0.07 0.13 o 7 1 0 101.96 91.62 1.02 o 8 1 0 289.32 273.18 2.84 o 9 1 0 0.24 0.24 0.32 o 10 1 0 0.07 0.15 0.41 o 11 1 0 19.52 21.04 0.88 o 0 2 0 701.16 693.14 9.97 o 1 2 0 130.54 124.82 1.46 o 2 2 0 226.18 234.53 5.43 o 3 2 0 19.11 18.89 0.37 o 4 2 0 204.13 195.22 1.97 o 5 2 0 109.65 107.39 1.76 o 6 2 0 1.08 2.49 0.24 o 7 2 0 59.93 55.97 0.86 o 8 2 0 82.50 80.39 1.02 o 9 2 0 1.54 0.84 0.33 o 10 2 0 0.27 0.08 0.35 o 11 2 0 6.07 8.81 0.66 o 1 3 0 115.76 111.69 1.14 o 2 3 0 212.42 215.63 2.01 o 3 3 0 44.25 38.20 0.80 o 4 3 0 12.08 11.09 0.36 o 5 3 0 4.38 5.41 0.32 o 6 3 0 431.97 392.16 3.74 o 7 3 0 3.22 3.73 0.32 o 8 3 0 1.61 2.68 0.30 o 9 3 0 14.54 15.97 0.58 o 10 3 0 31.07 34.72 0.86 o 11 3 0 0.78 1.25 0.69 o 0 4 0 65.70 56.16 1.26 o 1 4 0 11.87 11.01 0.32 o 2 4 0 90.55 85.02 1.14 o 3 4 0 66.35 67.09 0.90 o 4 4 0 31.44 28.84 0.73 o 5 4 0 24.53 24.09 0.71 o 6 4 0 0.57 0.13 0.28 o 7 4 0 5.30 6.37 0.45 o 8 4 0 24.75 26.69 0.62 o 9 4 0 5.04 7.20 0.98 o 10 4 0 9.68 12.22 0.62 o 1 5 0 0.37 0.45 0.37 o 2 5 0 15.69 16.29 0.52 o 3 5 0 16.75 18.67 0.61 o 4 5 0 5.35 5.62 0.48 o 5 5 0 7.26 7.54 0.43 o 6 5 0 2.67 2.68 0.35 o 7 5 0 0.33 -0.13 0.32 o 8 5 0 4.77 5.18 0.49 o 9 5 0 1.82 2.59 1.19 o 0 6 0 0.52 -0.22 0.49 o 1 6 0 0.71 1.43 0.30 o 2 6 0 0.66 0.94 0.37 o 3 6 0 4.39 6.83 0.72 o 4 6 0 5.90 7.35 0.54 o 5 6 0 5.54 6.27 1.56 o 6 6 0 0.16 0.17 0.42 o 7 6 0 2.36 1.01 0.52 o 1 7 0 0.14 -0.51 0.51 o 2 7 0 0.02 0.31 0.58 o 3 7 0 2.19 1.16 0.48 o 4 7 0 0.99 0.59 0.97 o 5 7 0 0.78 0.37 0.50 o -11 1 1 0.91 1.10 0.50 o -10 1 1 2.50 3.06 0.52 o -9 1 1 20.32 20.84 0.60 o -8 1 1 118.74 114.68 1.47 o -7 1 1 277.16 254.46 2.24 o -6 1 1 33.91 32.50 0.42 o -5 1 1 86.05 79.35 0.72 o -4 1 1 14.85 14.69 0.33 o -3 1 1 96.75 104.02 1.16 o -2 1 1 3736.79 3775.88 33.92 o -1 1 1 362.23 354.99 3.16 o 0 1 1 644.20 640.46 5.48 o 1 1 1 44.63 42.31 0.59 o 2 1 1 68.10 84.16 1.71 o 3 1 1 1.58 1.20 0.19 o 4 1 1 413.91 415.18 3.21 o 5 1 1 368.68 366.81 2.90 o 6 1 1 3.87 3.63 0.24 o 7 1 1 0.25 0.36 0.19 o 8 1 1 273.62 263.39 2.77 o 9 1 1 87.00 85.23 1.84 o 10 1 1 1.25 2.28 0.60 o 11 1 1 9.97 10.82 0.69 o -11 2 1 21.67 22.11 0.90 o -10 2 1 8.23 8.37 0.49 o -9 2 1 2.70 3.78 0.40 o -8 2 1 173.78 158.32 1.62 o -7 2 1 10.66 11.09 0.32 o -6 2 1 26.03 30.94 0.52 o -5 2 1 129.89 137.97 1.13 o -4 2 1 201.20 226.61 1.69 o -3 2 1 605.48 612.21 4.18 o -2 2 1 425.02 426.38 3.70 o -1 2 1 4195.21 4217.77 78.41 o 0 2 1 461.24 438.51 3.80 o 1 2 1 28.18 30.53 0.34 o 2 2 1 308.91 310.76 2.47 o 3 2 1 67.95 61.35 0.63 o 4 2 1 4.21 4.22 0.24 o 5 2 1 29.42 25.80 0.63 o 6 2 1 615.04 587.83 5.42 o 7 2 1 67.04 68.49 1.03 o 8 2 1 3.52 3.65 0.37 o 9 2 1 3.36 3.77 0.40 o 10 2 1 0.06 -0.34 0.34 o 11 2 1 3.00 1.98 0.62 o -11 3 1 27.27 33.90 0.91 o -10 3 1 0.57 0.36 0.40 o -9 3 1 0.14 0.17 0.28 o -8 3 1 0.39 0.17 0.25 o -7 3 1 49.45 48.48 0.75 o -6 3 1 67.54 62.45 0.83 o -5 3 1 71.54 71.30 0.87 o -4 3 1 0.56 0.71 0.26 o -3 3 1 116.56 119.95 1.10 o -2 3 1 498.94 492.36 7.61 o -1 3 1 100.13 93.30 1.13 o 0 3 1 18.64 16.38 0.97 o 1 3 1 14.17 13.10 0.25 o 2 3 1 281.73 274.03 2.72 o 3 3 1 4.75 4.75 0.24 o 4 3 1 132.12 121.94 1.40 o 5 3 1 1.61 2.06 0.25 o 6 3 1 23.72 19.03 0.56 o 7 3 1 120.41 113.99 1.50 o 8 3 1 6.55 7.63 0.46 o 9 3 1 1.13 1.41 0.55 o 10 3 1 0.01 0.30 0.38 o -10 4 1 2.41 2.58 0.48 o -9 4 1 5.74 8.18 0.46 o -8 4 1 5.38 6.35 0.48 o -7 4 1 43.26 42.65 0.84 o -6 4 1 0.18 0.20 0.27 o -5 4 1 162.57 165.13 1.90 o -4 4 1 106.17 103.80 1.31 o -3 4 1 7.38 5.89 0.36 o -2 4 1 347.92 356.73 4.69 o -1 4 1 82.99 88.16 0.90 o 0 4 1 31.35 29.76 0.52 o 1 4 1 3.79 3.43 0.20 o 2 4 1 286.33 299.16 2.90 o 3 4 1 166.71 170.13 2.08 o 4 4 1 5.92 6.04 0.42 o 5 4 1 0.98 1.85 0.37 o 6 4 1 106.19 108.01 1.45 o 7 4 1 12.93 12.63 0.52 o 8 4 1 5.21 7.57 0.45 o 9 4 1 2.79 3.15 0.39 o 10 4 1 18.86 20.59 0.73 o -9 5 1 13.25 18.07 1.19 o -8 5 1 0.09 0.08 0.41 o -7 5 1 7.15 7.67 1.17 o -6 5 1 16.45 17.56 0.83 o -5 5 1 8.04 8.09 0.48 o -4 5 1 29.07 32.84 0.72 o -3 5 1 43.01 49.87 2.41 o -2 5 1 6.72 7.45 0.35 o -1 5 1 16.92 16.69 0.40 o 0 5 1 147.17 151.22 1.29 o 1 5 1 133.68 130.58 1.53 o 2 5 1 41.97 47.50 0.79 o 3 5 1 3.29 4.05 0.42 o 4 5 1 73.80 81.82 2.01 o 5 5 1 1.12 1.04 0.45 o 6 5 1 16.57 20.45 0.90 o 7 5 1 0.08 0.27 0.36 o 8 5 1 0.01 -0.35 0.35 o 9 5 1 0.25 0.18 0.43 o -8 6 1 1.05 0.84 1.00 o -7 6 1 0.97 1.06 0.50 o -6 6 1 2.43 1.77 1.06 o -5 6 1 0.39 0.33 0.41 o -4 6 1 0.50 0.41 0.38 o -3 6 1 19.38 22.95 1.00 o -2 6 1 1.84 1.48 0.39 o -1 6 1 0.01 -0.14 0.31 o 0 6 1 5.70 6.70 0.86 o 1 6 1 16.51 16.09 0.51 o 2 6 1 0.16 -0.16 0.35 o 3 6 1 0.09 -0.26 0.37 o 4 6 1 1.52 2.85 0.50 o 5 6 1 2.98 4.56 0.54 o 6 6 1 1.82 2.15 0.42 o 7 6 1 1.65 0.98 0.50 o -5 7 1 5.50 4.49 1.53 o -4 7 1 7.04 5.24 0.83 o -3 7 1 0.08 0.09 0.44 o -2 7 1 0.41 0.42 0.60 o -1 7 1 4.81 5.32 1.60 o 0 7 1 1.13 0.77 0.41 o 1 7 1 0.10 0.05 0.54 o 2 7 1 1.38 2.15 0.90 o 3 7 1 1.45 1.92 0.50 o 4 7 1 0.09 0.34 0.48 o 5 7 1 1.18 0.43 0.47 o -11 0 2 0.01 -0.40 0.62 o -10 0 2 60.67 58.39 1.89 o -9 0 2 994.91 1015.99 16.37 o -8 0 2 0.00 -0.24 0.29 o -7 0 2 0.00 0.15 0.24 o -6 0 2 31.94 23.08 0.55 o -5 0 2 138.46 138.63 1.42 o -4 0 2 511.39 478.92 4.27 o -3 0 2 952.47 929.45 16.45 o -2 0 2 155.30 159.51 1.49 o -1 0 2 559.09 508.71 5.41 o 0 0 2 51.07 45.96 0.80 o 2 0 2 1966.84 1985.95 33.76 o 3 0 2 671.26 713.38 7.53 o 4 0 2 428.50 418.47 4.58 o 5 0 2 415.67 447.52 4.94 o 6 0 2 10.22 10.76 0.42 o 7 0 2 34.49 32.66 0.74 o 8 0 2 0.70 0.98 0.53 o 9 0 2 4.81 7.33 0.85 o 10 0 2 0.00 0.11 0.60 o 11 0 2 13.22 16.00 1.12 o -11 1 2 23.21 23.28 0.91 o -10 1 2 0.23 0.27 0.42 o -9 1 2 33.29 31.03 0.72 o -8 1 2 63.41 57.70 0.94 o -7 1 2 334.32 316.41 2.37 o -6 1 2 91.50 87.05 0.81 o -5 1 2 100.91 92.43 1.56 o -4 1 2 162.31 162.53 1.24 o -3 1 2 14.19 12.72 0.21 o -2 1 2 858.99 846.40 8.05 o -1 1 2 8153.56 8515.79 119.64 o 0 1 2 682.79 675.93 5.76 o 1 1 2 240.43 189.15 1.93 o 2 1 2 14.71 18.37 0.32 o 3 1 2 943.68 951.09 10.45 o 4 1 2 13.57 11.36 0.24 o 5 1 2 215.52 225.49 3.02 o 6 1 2 6.64 5.25 0.31 o 7 1 2 3.04 3.60 0.32 o 8 1 2 13.69 12.70 0.47 o 9 1 2 8.29 8.10 0.56 o 10 1 2 13.88 17.75 0.78 o 11 1 2 4.15 3.10 0.59 o -11 2 2 0.95 1.13 0.43 o -10 2 2 4.20 4.25 0.56 o -9 2 2 17.40 17.51 0.57 o -8 2 2 13.77 13.80 0.42 o -7 2 2 7.03 6.03 0.31 o -6 2 2 89.97 80.15 0.92 o -5 2 2 73.10 74.35 0.71 o -4 2 2 12.62 16.03 0.27 o -3 2 2 628.74 686.43 6.61 o -2 2 2 511.01 511.77 3.88 o -1 2 2 3351.25 3312.92 27.98 o 0 2 2 508.66 500.87 4.85 o 1 2 2 47.02 49.34 0.53 o 2 2 2 426.19 407.66 2.83 o 3 2 2 114.32 114.52 1.05 o 4 2 2 52.13 56.91 0.78 o 5 2 2 2.26 2.08 0.24 o 6 2 2 73.30 64.98 0.96 o 7 2 2 41.95 39.30 0.75 o 8 2 2 26.88 27.31 0.67 o 9 2 2 13.83 14.10 0.61 o 10 2 2 5.24 5.59 0.62 o 11 2 2 3.10 1.84 0.83 o -11 3 2 17.92 22.68 0.77 o -10 3 2 5.39 7.17 0.76 o -9 3 2 2.93 4.11 0.54 o -8 3 2 24.49 24.21 0.55 o -7 3 2 1.20 0.66 0.24 o -6 3 2 68.99 62.41 0.83 o -5 3 2 0.01 0.44 0.21 o -4 3 2 136.57 132.09 1.22 o -3 3 2 1197.93 1202.46 8.95 o -2 3 2 4.87 4.90 0.21 o -1 3 2 10.93 8.29 0.22 o 0 3 2 167.06 184.88 1.90 o 1 3 2 348.49 366.65 3.14 o 2 3 2 9.75 11.11 0.24 o 3 3 2 1.07 1.15 0.15 o 4 3 2 2.24 2.52 0.48 o 5 3 2 0.04 -0.07 0.19 o 6 3 2 7.53 9.04 0.67 o 7 3 2 229.12 231.75 3.99 o 8 3 2 4.61 5.35 0.44 o 9 3 2 0.40 0.07 0.33 o 10 3 2 43.75 51.32 1.29 o -10 4 2 0.02 0.18 0.42 o -9 4 2 3.49 5.23 0.54 o -8 4 2 2.65 1.81 0.76 o -7 4 2 28.57 30.83 1.13 o -6 4 2 7.54 8.75 0.41 o -5 4 2 24.71 28.20 0.63 o -4 4 2 1.04 0.88 0.24 o -3 4 2 63.11 72.03 1.05 o -2 4 2 7.69 7.77 0.26 o -1 4 2 218.44 219.15 3.17 o 0 4 2 2.55 1.95 0.20 o 1 4 2 4.82 5.52 0.22 o 2 4 2 62.18 66.60 0.90 o 3 4 2 35.47 39.00 0.65 o 4 4 2 43.38 45.47 0.98 o 5 4 2 295.48 291.27 2.99 o 6 4 2 0.10 -0.14 0.27 o 7 4 2 1.16 0.87 0.35 o 8 4 2 5.71 7.18 0.52 o 9 4 2 0.00 0.27 0.35 o -9 5 2 4.45 7.07 1.43 o -8 5 2 0.05 -0.37 0.57 o -7 5 2 0.53 0.72 0.48 o -6 5 2 3.26 3.35 0.96 o -5 5 2 5.92 6.85 0.57 o -4 5 2 0.65 1.00 0.39 o -3 5 2 1.48 1.36 0.36 o -2 5 2 0.33 0.31 0.39 o -1 5 2 18.75 19.54 0.49 o 0 5 2 21.36 22.23 0.44 o 1 5 2 130.59 127.95 1.55 o 2 5 2 52.11 57.09 1.36 o 3 5 2 4.69 5.70 0.95 o 4 5 2 73.72 75.84 2.14 o 5 5 2 30.28 30.42 0.88 o 6 5 2 37.12 39.91 1.27 o 7 5 2 4.21 4.73 0.60 o 8 5 2 14.18 16.16 0.65 o 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669.23 651.04 8.96 o 3 1 3 5.03 4.64 0.17 o 4 1 3 96.25 104.16 0.97 o 5 1 3 225.09 215.15 1.83 o 6 1 3 44.10 49.85 0.79 o 7 1 3 3.16 3.44 0.32 o 8 1 3 22.01 19.33 0.56 o 9 1 3 12.32 11.47 0.63 o 10 1 3 4.27 3.80 0.64 o 11 1 3 0.77 0.35 0.52 o -11 2 3 18.93 19.62 0.70 o -10 2 3 42.06 46.84 0.95 o -9 2 3 3.08 3.90 0.40 o -8 2 3 0.19 0.47 0.23 o -7 2 3 37.03 30.09 0.55 o -6 2 3 168.42 171.63 1.63 o -5 2 3 27.14 22.59 0.35 o -4 2 3 50.03 49.92 0.52 o -3 2 3 3139.57 3299.37 25.37 o -2 2 3 135.81 143.90 1.22 o -1 2 3 166.57 143.84 1.21 o 0 2 3 665.69 661.51 8.73 o 1 2 3 4.38 3.88 0.13 o 2 2 3 15.74 14.36 0.36 o 3 2 3 110.03 104.03 1.44 o 4 2 3 184.58 180.85 1.88 o 5 2 3 2.43 2.93 0.31 o 6 2 3 40.00 36.04 0.70 o 7 2 3 65.47 62.24 0.99 o 8 2 3 0.00 -0.16 0.28 o 9 2 3 11.52 10.44 0.51 o 10 2 3 3.93 4.81 0.61 o -11 3 3 14.85 18.01 0.71 o -10 3 3 9.98 14.15 0.61 o -9 3 3 0.60 0.50 0.29 o -8 3 3 7.42 6.33 0.46 o -7 3 3 4.36 6.10 0.35 o -6 3 3 3.35 4.56 0.34 o -5 3 3 46.70 44.54 0.73 o -4 3 3 5.45 5.36 0.24 o -3 3 3 215.78 211.70 1.87 o -2 3 3 893.57 912.60 10.30 o -1 3 3 106.25 98.46 1.42 o 0 3 3 0.08 0.14 0.13 o 1 3 3 66.55 70.84 0.73 o 2 3 3 6.19 6.29 0.20 o 3 3 3 30.30 30.20 0.45 o 4 3 3 0.33 0.24 0.19 o 5 3 3 34.45 32.71 0.64 o 6 3 3 3.26 4.88 0.37 o 7 3 3 107.68 108.50 1.47 o 8 3 3 15.60 13.76 0.54 o 9 3 3 12.06 13.17 0.58 o 10 3 3 0.49 0.36 0.48 o -10 4 3 1.75 1.98 0.59 o -9 4 3 0.39 -0.45 0.45 o -8 4 3 0.04 -0.19 0.32 o -7 4 3 37.61 33.30 0.77 o -6 4 3 46.61 41.83 0.79 o -5 4 3 2.83 3.54 0.42 o -4 4 3 0.01 0.22 0.23 o -3 4 3 106.54 106.36 1.11 o -2 4 3 67.84 61.93 0.71 o -1 4 3 1.17 1.05 0.17 o 0 4 3 11.93 11.00 0.24 o 1 4 3 126.72 125.64 2.62 o 2 4 3 31.48 33.82 0.61 o 3 4 3 75.87 78.04 2.23 o 4 4 3 24.93 27.84 0.76 o 5 4 3 368.75 386.42 3.81 o 6 4 3 17.76 17.30 0.56 o 7 4 3 1.11 0.99 0.53 o 8 4 3 1.32 1.93 0.40 o 9 4 3 15.61 17.61 0.67 o -9 5 3 17.28 23.73 1.30 o -8 5 3 7.15 6.86 2.16 o -7 5 3 6.90 6.04 1.59 o -6 5 3 0.73 0.81 0.39 o -5 5 3 16.09 16.25 0.66 o -4 5 3 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