#------------------------------------------------------------------------------ #$Date: 2016-04-03 05:03:42 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181217 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/96/2229628.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_2229628_Fobs loop_ _publ_author_name 'Zhang, Wan-Ju' 'Wang, Fang' 'Zhang, Gui-Ling' 'Xiao, Xin' _publ_section_title ; A triclinic polymorph with Z = 3 of N,N'-bis(2-pyridyl)oxamide ; _journal_coeditor_code EZ2234 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o972 _journal_page_last o973 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 99.555 _cell_angle_beta 101.344 _cell_angle_gamma 112.980 _cell_length_a 8.4591 _cell_length_b 10.7047 _cell_length_c 11.0578 _exptl_crystal_F_000 378.00 _reflns_d_resolution_high 0.8392 _cod_data_source_file ez2234Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ZGL in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 124.66 _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 0 421.99 266.44 34.53 o 2 0 0 13.69 18.82 0.86 o 3 0 0 0.17 0.41 0.24 o 4 0 0 2.13 1.59 0.24 o 5 0 0 53.68 52.43 1.16 o 6 0 0 111.74 103.58 3.13 o 7 0 0 5.98 5.66 0.70 o 8 0 0 19.30 15.70 1.14 o -7 1 0 23.50 23.54 0.92 o -6 1 0 60.98 65.58 1.45 o -5 1 0 56.23 64.27 1.09 o -4 1 0 50.17 57.54 1.34 o -3 1 0 1.50 0.45 0.16 o -2 1 0 222.22 193.56 2.57 o -1 1 0 1431.91 1394.22 17.47 o 0 1 0 19.74 20.41 0.51 o 1 1 0 4050.07 1791.02 35.84 o 2 1 0 196.50 78.55 2.05 o 3 1 0 19.96 18.66 0.69 o 4 1 0 8.78 8.10 0.46 o 5 1 0 17.74 20.37 0.75 o 6 1 0 2.67 1.68 0.47 o 7 1 0 1.24 0.67 0.41 o 8 1 0 1.23 1.40 0.58 o -8 2 0 22.11 25.78 1.68 o -7 2 0 18.03 5.14 0.80 o -6 2 0 8.49 5.73 0.65 o -5 2 0 117.56 116.74 1.94 o -4 2 0 395.62 381.85 6.53 o -3 2 0 147.07 146.29 2.06 o -2 2 0 358.22 366.78 7.04 o -1 2 0 132.55 122.86 3.60 o 0 2 0 4129.91 3411.38 53.62 o 1 2 0 57.45 62.30 1.31 o 2 2 0 283.39 258.64 4.27 o 3 2 0 0.00 0.31 0.11 o 4 2 0 419.20 402.14 6.45 o 5 2 0 8.62 8.98 0.69 o 6 2 0 47.56 46.33 1.74 o 7 2 0 25.02 21.98 2.41 o 8 2 0 2.92 3.37 0.92 o -9 3 0 6.64 4.62 0.96 o -8 3 0 0.86 0.52 0.66 o -6 3 0 5.23 4.42 0.64 o -5 3 0 171.28 183.74 2.60 o -4 3 0 67.56 84.55 3.25 o -3 3 0 18.84 19.18 1.58 o -2 3 0 345.94 309.79 3.96 o -1 3 0 2.37 5.67 0.27 o 0 3 0 176.98 164.00 3.58 o 1 3 0 947.60 951.68 24.98 o 2 3 0 132.14 134.19 2.12 o 3 3 0 144.78 161.38 2.56 o 4 3 0 75.88 73.99 1.61 o 5 3 0 114.99 110.81 2.81 o 6 3 0 41.18 40.72 1.74 o 7 3 0 2.13 1.01 1.25 o -9 4 0 4.56 1.83 0.81 o -8 4 0 1.07 0.05 1.42 o -7 4 0 2.20 0.17 1.61 o -6 4 0 53.32 57.41 1.66 o -5 4 0 217.34 245.85 3.32 o -4 4 0 55.61 57.71 1.06 o -3 4 0 405.06 466.48 25.74 o -2 4 0 24.13 24.92 0.59 o -1 4 0 63.47 73.15 1.48 o 0 4 0 10.50 11.32 0.53 o 1 4 0 253.35 274.74 3.72 o 2 4 0 205.57 208.73 3.11 o 3 4 0 216.82 213.37 3.30 o 4 4 0 4.23 4.22 0.48 o 5 4 0 64.77 76.54 1.88 o 6 4 0 8.29 7.71 0.99 o 7 4 0 35.38 31.91 1.70 o -9 5 0 3.01 1.97 0.83 o -8 5 0 6.18 4.98 3.54 o -7 5 0 77.95 87.34 3.24 o -6 5 0 7.51 7.10 0.52 o -5 5 0 16.95 15.67 0.69 o -4 5 0 21.91 27.19 0.72 o -3 5 0 331.20 349.36 5.29 o -2 5 0 179.34 199.00 3.25 o -1 5 0 65.09 70.58 1.26 o 0 5 0 25.04 18.60 0.94 o 1 5 0 5.33 8.05 0.49 o 2 5 0 0.00 -0.01 0.20 o 3 5 0 37.99 38.77 1.68 o 4 5 0 30.25 31.20 1.16 o 5 5 0 4.24 5.77 0.84 o 6 5 0 16.44 17.63 2.06 o -9 6 0 4.10 3.81 0.98 o -8 6 0 3.46 2.12 0.87 o -7 6 0 9.13 7.84 1.10 o -6 6 0 0.13 -0.26 0.26 o -5 6 0 0.00 -0.20 0.23 o -4 6 0 25.93 24.05 1.51 o -3 6 0 747.42 806.76 9.62 o -2 6 0 750.58 784.92 11.58 o -1 6 0 343.11 370.09 6.01 o 0 6 0 569.05 604.85 7.48 o 1 6 0 21.93 25.64 0.99 o 2 6 0 11.72 13.34 0.73 o 3 6 0 145.69 160.88 2.94 o 4 6 0 4.52 7.27 0.71 o 5 6 0 224.88 250.52 5.38 o -9 7 0 22.12 23.13 1.87 o -8 7 0 1.44 1.16 0.85 o -6 7 0 15.75 11.32 1.41 o -5 7 0 37.33 36.29 1.18 o -4 7 0 295.87 294.90 4.91 o -3 7 0 0.08 0.08 0.13 o -2 7 0 8.53 5.25 0.46 o -1 7 0 586.90 617.18 9.60 o 0 7 0 28.21 26.50 0.90 o 1 7 0 49.40 42.31 1.26 o 2 7 0 11.88 11.48 0.78 o 3 7 0 27.77 30.09 1.22 o 4 7 0 0.03 0.87 0.44 o -9 8 0 0.00 0.24 0.79 o -8 8 0 0.44 0.77 0.83 o -7 8 0 122.51 129.23 4.29 o -6 8 0 10.79 11.30 0.86 o -5 8 0 83.54 79.33 1.95 o -4 8 0 61.94 59.45 1.57 o -3 8 0 23.05 20.14 1.30 o -2 8 0 0.07 0.09 0.20 o -1 8 0 4.18 4.46 0.44 o 0 8 0 1.75 1.32 0.36 o 1 8 0 11.14 11.81 0.78 o 2 8 0 466.34 483.27 6.79 o 3 8 0 8.65 8.33 0.78 o 4 8 0 0.29 1.14 0.57 o -9 9 0 0.58 -0.62 0.83 o -8 9 0 51.41 52.05 2.70 o -7 9 0 19.05 20.12 1.68 o -6 9 0 80.81 80.47 2.10 o -5 9 0 28.50 29.35 1.69 o -4 9 0 8.37 8.95 0.98 o -3 9 0 85.07 82.68 3.07 o -2 9 0 0.08 0.17 0.29 o -1 9 0 1.73 0.52 0.33 o 0 9 0 0.00 -0.26 0.32 o 1 9 0 42.26 41.29 1.62 o 2 9 0 49.94 51.10 1.63 o 3 9 0 23.27 20.67 1.13 o -8 10 0 2.20 2.51 0.74 o -7 10 0 38.12 38.68 3.75 o -6 10 0 0.55 0.17 0.36 o -5 10 0 67.98 62.57 2.66 o -4 10 0 1.31 0.40 0.46 o -3 10 0 69.42 63.48 2.81 o -2 10 0 96.38 93.13 3.60 o -1 10 0 67.65 67.20 2.12 o 0 10 0 95.30 98.96 2.52 o 1 10 0 8.36 10.12 0.80 o -8 11 0 4.01 3.31 0.79 o -7 11 0 0.03 0.22 0.65 o -6 11 0 3.42 4.95 0.93 o -5 11 0 20.62 20.79 1.62 o -4 11 0 23.79 22.54 1.70 o -3 11 0 36.04 38.62 2.29 o -2 11 0 9.74 5.26 1.02 o -1 11 0 34.33 36.20 2.38 o 0 11 0 3.35 4.28 0.66 o -6 12 0 7.61 9.40 1.25 o -5 12 0 8.23 6.85 1.16 o -4 12 0 0.00 0.85 0.68 o -3 12 0 4.75 5.02 1.08 o -2 12 0 3.70 2.49 0.88 o 2 -12 1 0.33 0.14 0.60 o 3 -12 1 12.20 12.57 1.49 o 4 -12 1 19.99 11.71 1.39 o 5 -12 1 5.95 5.27 1.10 o 6 -12 1 1.89 1.15 0.75 o 0 -11 1 9.20 8.38 0.72 o 1 -11 1 10.91 14.55 1.52 o 2 -11 1 41.64 39.05 2.37 o 3 -11 1 0.64 0.81 0.64 o 4 -11 1 5.42 4.21 0.91 o 5 -11 1 63.29 65.19 2.88 o 6 -11 1 0.17 -0.39 0.40 o 7 -11 1 27.16 27.20 2.38 o 8 -11 1 4.09 2.94 0.78 o -2 -10 1 1.13 1.50 0.49 o -1 -10 1 1.96 2.33 0.50 o 0 -10 1 191.83 188.56 3.30 o 1 -10 1 5.33 4.06 0.52 o 2 -10 1 69.33 65.87 2.95 o 3 -10 1 10.04 4.33 0.89 o 4 -10 1 0.45 -0.29 0.42 o 5 -10 1 56.60 58.85 2.82 o 6 -10 1 0.14 -0.34 0.34 o 7 -10 1 0.01 -0.18 0.56 o 8 -10 1 4.30 4.51 0.90 o -3 -9 1 0.21 0.44 0.41 o -2 -9 1 16.75 19.02 1.08 o -1 -9 1 33.51 36.25 1.29 o 0 -9 1 153.07 158.61 2.84 o 1 -9 1 32.48 37.18 1.13 o 2 -9 1 29.41 27.49 0.84 o 3 -9 1 5.30 7.81 0.95 o 4 -9 1 3.78 4.96 0.71 o 5 -9 1 17.40 16.49 0.78 o 6 -9 1 70.51 69.65 2.14 o 7 -9 1 198.37 199.93 6.98 o 8 -9 1 0.02 -0.60 0.60 o 9 -9 1 8.14 8.83 1.36 o -4 -8 1 13.49 16.34 1.03 o -3 -8 1 42.14 42.80 1.48 o -2 -8 1 124.15 128.49 2.62 o -1 -8 1 25.57 31.26 1.33 o 0 -8 1 233.78 226.50 4.34 o 1 -8 1 12.82 12.85 0.64 o 2 -8 1 61.87 59.47 1.21 o 3 -8 1 24.77 25.65 0.81 o 4 -8 1 145.55 141.21 2.39 o 5 -8 1 16.90 17.99 0.76 o 6 -8 1 123.73 127.25 3.07 o 7 -8 1 57.22 64.45 2.15 o 8 -8 1 39.41 37.51 1.77 o 9 -8 1 0.74 -0.44 0.59 o -5 -7 1 2.96 7.91 0.79 o -4 -7 1 24.73 24.41 1.14 o -3 -7 1 176.59 197.10 3.47 o -2 -7 1 252.38 243.27 3.87 o -1 -7 1 253.96 245.88 3.75 o 0 -7 1 68.71 58.48 1.35 o 1 -7 1 7.58 8.20 0.47 o 2 -7 1 46.45 47.49 0.87 o 3 -7 1 15.35 19.53 0.58 o 4 -7 1 129.98 138.15 2.29 o 5 -7 1 3.18 2.68 0.38 o 6 -7 1 9.55 10.40 0.94 o 7 -7 1 0.54 -0.55 0.55 o 8 -7 1 0.40 0.48 0.85 o 9 -7 1 3.47 4.77 0.92 o -5 -6 1 183.89 197.24 3.88 o -4 -6 1 32.37 33.31 1.26 o -3 -6 1 111.71 123.30 2.46 o -2 -6 1 64.49 69.03 1.62 o -1 -6 1 90.37 103.24 1.94 o 0 -6 1 200.11 208.43 3.05 o 1 -6 1 23.81 24.39 0.59 o 2 -6 1 47.07 58.44 1.12 o 3 -6 1 157.67 170.62 2.15 o 4 -6 1 17.55 17.21 0.82 o 5 -6 1 100.97 106.08 2.31 o 6 -6 1 10.05 13.00 1.25 o 7 -6 1 61.63 68.49 2.84 o 8 -6 1 3.32 3.16 0.77 o 9 -6 1 4.70 4.03 0.84 o -6 -5 1 19.18 20.38 1.33 o -5 -5 1 48.11 49.75 1.96 o -4 -5 1 125.25 126.55 2.49 o -3 -5 1 2.68 1.33 0.33 o -2 -5 1 19.93 24.34 0.93 o -1 -5 1 48.73 59.97 1.30 o 0 -5 1 6.15 9.63 0.76 o 1 -5 1 687.02 697.93 8.83 o 2 -5 1 111.27 104.07 1.90 o 3 -5 1 34.75 40.59 0.73 o 4 -5 1 204.21 214.87 2.97 o 5 -5 1 26.10 29.67 0.77 o 6 -5 1 59.91 68.18 2.64 o 7 -5 1 8.32 10.46 1.20 o 8 -5 1 4.33 5.65 0.85 o 9 -5 1 5.37 4.96 1.46 o -7 -4 1 51.60 56.52 2.27 o -6 -4 1 2.40 3.01 1.27 o -5 -4 1 43.98 44.15 1.35 o -4 -4 1 0.78 1.30 0.32 o -3 -4 1 271.56 298.20 4.24 o -2 -4 1 209.21 233.40 3.36 o -1 -4 1 1002.00 1052.23 12.24 o 0 -4 1 865.11 858.38 12.64 o 1 -4 1 8.61 6.60 0.38 o 2 -4 1 668.70 674.57 8.35 o 3 -4 1 2.24 2.49 0.22 o 4 -4 1 0.41 0.06 0.23 o 5 -4 1 35.77 39.66 1.09 o 6 -4 1 149.90 157.76 3.21 o 7 -4 1 143.85 150.88 4.58 o 8 -4 1 2.51 1.04 0.63 o 9 -4 1 0.39 0.25 0.98 o -7 -3 1 4.20 7.31 1.24 o -6 -3 1 0.85 1.28 0.82 o -5 -3 1 147.01 147.61 2.70 o -4 -3 1 138.19 134.47 2.57 o -3 -3 1 0.50 1.81 0.29 o -2 -3 1 752.73 768.69 9.15 o -1 -3 1 92.95 102.43 2.02 o 0 -3 1 6.37 7.04 0.27 o 1 -3 1 133.51 57.93 1.75 o 2 -3 1 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59.44 67.14 1.19 o 5 -1 1 11.05 12.53 0.60 o 6 -1 1 11.56 12.87 0.67 o 7 -1 1 43.21 43.21 1.85 o 8 -1 1 10.04 8.54 0.91 o -8 0 1 12.30 14.17 2.63 o -7 0 1 110.25 110.99 5.00 o -6 0 1 0.48 1.09 0.35 o -5 0 1 183.73 182.24 2.70 o -4 0 1 49.07 41.27 1.95 o -3 0 1 853.72 663.30 19.05 o -2 0 1 2050.64 1727.96 75.43 o -1 0 1 546.13 529.29 6.54 o 0 0 1 3590.43 2375.87 50.67 o 1 0 1 108.59 95.65 2.11 o 2 0 1 2971.90 2572.10 46.76 o 3 0 1 85.28 84.23 2.63 o 4 0 1 370.79 374.95 7.46 o 5 0 1 8.33 9.16 0.56 o 6 0 1 0.06 0.82 0.35 o 7 0 1 12.12 15.63 1.05 o 8 0 1 3.53 3.94 0.73 o -7 1 1 6.74 5.93 2.15 o -6 1 1 24.34 25.34 0.83 o -5 1 1 1.09 0.25 0.23 o -4 1 1 25.00 26.40 1.36 o -3 1 1 2391.94 2291.10 35.08 o -2 1 1 5350.81 4753.07 126.56 o -1 1 1 159.77 144.79 2.36 o 0 1 1 1889.36 1719.44 41.11 o 1 1 1 2226.64 2031.44 29.12 o 2 1 1 1209.99 1157.79 14.21 o 3 1 1 6.06 6.95 0.41 o 4 1 1 7.80 8.80 0.42 o 5 1 1 89.44 91.34 1.89 o 6 1 1 442.54 423.62 12.85 o 7 1 1 32.64 33.14 1.64 o 8 1 1 3.70 5.53 0.99 o -9 2 1 22.09 27.30 1.85 o -8 2 1 3.92 3.46 2.93 o -6 2 1 32.57 37.03 0.87 o -5 2 1 35.08 36.03 0.78 o -4 2 1 140.76 147.04 1.91 o -3 2 1 3725.18 3529.76 79.04 o -2 2 1 8169.38 6142.51 193.05 o -1 2 1 5322.20 4525.08 77.21 o 0 2 1 21.50 12.54 0.54 o 1 2 1 5.16 9.52 1.35 o 2 2 1 0.33 -0.07 0.16 o 3 2 1 57.44 56.50 1.35 o 4 2 1 76.19 68.53 1.47 o 5 2 1 1.27 1.48 0.46 o 6 2 1 45.96 48.38 2.99 o 7 2 1 30.29 28.19 1.50 o -9 3 1 4.77 2.15 1.58 o -8 3 1 5.11 2.69 3.05 o -7 3 1 31.60 31.37 1.83 o -6 3 1 68.79 77.48 1.52 o -5 3 1 54.14 61.40 1.05 o -4 3 1 43.25 45.84 0.79 o -3 3 1 1542.49 1511.93 18.48 o -2 3 1 4323.76 3809.10 47.09 o -1 3 1 910.95 875.06 10.77 o 0 3 1 201.98 198.30 3.29 o 1 3 1 159.28 162.64 2.94 o 2 3 1 4.59 6.60 0.45 o 3 3 1 39.37 29.14 1.95 o 4 3 1 21.35 20.87 0.82 o 5 3 1 0.91 1.92 0.53 o 6 3 1 27.74 28.28 1.47 o 7 3 1 12.02 11.48 1.19 o -9 4 1 0.00 -0.08 0.56 o -7 4 1 14.61 13.08 1.33 o -6 4 1 147.36 160.09 2.58 o -5 4 1 507.98 546.09 7.11 o -4 4 1 273.46 281.20 3.27 o 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