#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:51:10 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181107 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/87/2218700.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_2218700_Fobs loop_ _publ_author_name 'Bednarek, Gabriela' 'Kusz, Joachim' 'Ratuszna, Alicja' 'Ossowski, Jerzy' 'Su\/lkowski, Wies\/law W.' _publ_section_title ; N,N'-Bis(2-hydroxyethyl)benzene-1,4-dicarboxamide ; _journal_coeditor_code GK2148 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1277 _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 97.262 _cell_angle_gamma 90.000 _cell_length_a 4.9062 _cell_length_b 13.6467 _cell_length_c 8.8840 _exptl_crystal_F_000 268.00 _reflns_d_resolution_high 0.6551 _cod_data_source_file gk2148Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' therephthalamide in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 84.34 _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 1137.44 1067.55 5.12 o 2 0 0 19.49 17.50 0.31 o 3 0 0 76.73 75.62 0.66 o 4 0 0 101.85 104.42 2.27 o 5 0 0 139.70 141.28 1.64 o 6 0 0 0.06 0.47 1.11 o 7 0 0 36.92 31.36 1.74 o 1 1 0 432.42 451.48 2.30 o 2 1 0 1.12 1.54 0.15 o 3 1 0 48.74 55.26 0.42 o 4 1 0 16.81 17.39 0.36 o 5 1 0 37.20 36.64 0.71 o 6 1 0 26.21 25.48 0.86 o 7 1 0 14.97 14.29 1.01 o 0 2 0 265.52 243.58 3.21 o 1 2 0 481.02 488.23 3.00 o 2 2 0 835.83 851.41 4.99 o 3 2 0 371.43 392.01 1.66 o 4 2 0 42.40 45.06 0.54 o 5 2 0 9.51 10.58 0.60 o 6 2 0 12.03 12.40 0.74 o 7 2 0 0.53 0.39 1.09 o 1 3 0 161.21 167.92 1.25 o 2 3 0 2.20 4.15 0.23 o 3 3 0 440.95 441.24 3.20 o 4 3 0 47.90 51.38 0.62 o 5 3 0 0.59 0.41 0.60 o 6 3 0 0.00 -0.16 1.24 o 7 3 0 25.93 27.51 1.28 o 0 4 0 3544.40 2857.56 9.68 o 1 4 0 1148.16 1119.63 5.36 o 2 4 0 463.13 467.55 1.72 o 3 4 0 7.60 9.29 0.34 o 4 4 0 84.42 89.26 1.62 o 5 4 0 12.20 12.98 0.61 o 6 4 0 6.50 6.81 0.93 o 7 4 0 5.67 5.93 1.67 o 1 5 0 290.84 326.37 1.09 o 2 5 0 49.08 51.64 0.63 o 3 5 0 11.76 10.55 0.34 o 4 5 0 21.04 22.95 0.48 o 5 5 0 0.52 0.27 0.57 o 6 5 0 3.75 4.13 0.89 o 0 6 0 1584.85 1605.80 16.08 o 1 6 0 59.14 62.14 0.40 o 2 6 0 242.18 260.46 0.80 o 3 6 0 230.47 228.86 2.24 o 4 6 0 178.37 182.13 2.03 o 5 6 0 22.21 23.47 0.96 o 6 6 0 11.10 11.13 0.96 o 1 7 0 312.24 349.09 1.28 o 2 7 0 7.02 7.91 0.37 o 3 7 0 195.15 190.13 0.99 o 4 7 0 0.48 0.27 0.51 o 5 7 0 15.16 16.59 0.87 o 6 7 0 1.17 0.22 0.95 o 0 8 0 62.29 57.70 0.53 o 1 8 0 137.29 171.42 0.74 o 2 8 0 36.93 39.25 0.55 o 3 8 0 105.93 107.56 0.91 o 4 8 0 201.22 195.36 1.47 o 5 8 0 42.09 40.64 1.16 o 6 8 0 3.50 3.78 1.05 o 1 9 0 5.51 7.49 0.28 o 2 9 0 113.27 116.35 1.57 o 3 9 0 102.71 98.50 1.56 o 4 9 0 0.76 1.51 0.55 o 5 9 0 1.77 1.92 0.82 o 6 9 0 0.85 0.45 1.04 o 0 10 0 122.11 118.76 0.81 o 1 10 0 224.67 219.09 1.40 o 2 10 0 412.52 389.29 1.59 o 3 10 0 5.39 5.06 0.43 o 4 10 0 151.23 151.94 2.40 o 5 10 0 0.09 0.09 0.88 o 6 10 0 0.30 -0.10 1.15 o 1 11 0 18.87 14.24 0.50 o 2 11 0 139.44 138.38 1.26 o 3 11 0 8.73 9.02 0.47 o 4 11 0 2.23 2.66 0.57 o 5 11 0 7.12 6.29 0.97 o 0 12 0 6.29 6.81 0.52 o 1 12 0 43.28 33.88 0.84 o 2 12 0 233.79 224.41 1.31 o 3 12 0 12.53 13.47 0.62 o 4 12 0 2.82 1.89 0.66 o 5 12 0 46.41 43.36 1.63 o 1 13 0 111.36 105.09 1.34 o 2 13 0 4.25 6.04 0.45 o 3 13 0 6.12 5.86 0.78 o 4 13 0 3.76 4.02 0.67 o 5 13 0 44.10 44.29 1.36 o 0 14 0 75.74 75.18 2.02 o 1 14 0 18.28 20.18 1.03 o 2 14 0 231.12 225.32 2.81 o 3 14 0 10.29 9.74 0.77 o 4 14 0 0.06 -0.02 0.90 o 5 14 0 4.03 3.34 1.04 o 1 15 0 67.71 68.22 2.01 o 2 15 0 11.24 9.09 1.01 o 3 15 0 12.09 10.60 0.93 o 4 15 0 14.28 13.33 0.98 o 0 16 0 118.15 114.68 2.50 o 1 16 0 14.02 15.27 0.92 o 2 16 0 119.54 125.62 1.85 o 3 16 0 1.82 1.72 0.97 o 4 16 0 17.86 18.02 1.11 o 1 17 0 0.21 1.25 0.83 o 2 17 0 1.28 2.83 0.97 o 3 17 0 2.69 3.47 1.10 o 0 18 0 38.86 40.02 2.03 o 1 18 0 9.84 10.78 1.15 o 2 18 0 2.54 1.83 1.59 o 3 18 0 0.07 0.04 1.66 o 1 19 0 1.37 1.99 0.98 o 2 19 0 43.20 52.01 1.52 o -7 1 1 0.10 -0.05 1.07 o -6 1 1 89.34 88.56 1.10 o -5 1 1 0.68 0.21 0.50 o -4 1 1 42.19 44.74 0.60 o -3 1 1 1.20 2.45 0.22 o -2 1 1 79.58 81.74 0.40 o -1 1 1 974.28 936.29 7.74 o 1 1 1 7113.10 6455.01 40.36 o 2 1 1 7.91 9.44 0.22 o 3 1 1 71.00 70.45 1.17 o 4 1 1 114.76 113.32 0.88 o 5 1 1 3.70 4.20 0.51 o 6 1 1 38.67 40.30 0.97 o 7 1 1 15.03 13.07 1.14 o -7 2 1 22.06 20.17 0.92 o -6 2 1 8.50 8.66 0.68 o -5 2 1 3.71 3.49 0.51 o -4 2 1 35.83 36.86 0.63 o -3 2 1 9.33 9.72 0.27 o -2 2 1 328.98 334.57 0.82 o -1 2 1 493.43 493.31 4.16 o 0 2 1 1852.63 1657.97 29.91 o 1 2 1 5010.58 4484.79 20.85 o 2 2 1 169.02 182.35 0.62 o 3 2 1 95.05 98.91 0.54 o 4 2 1 69.64 69.51 0.63 o 5 2 1 4.74 5.05 0.56 o 6 2 1 0.19 -0.23 0.89 o 7 2 1 8.23 8.15 1.10 o -7 3 1 12.37 12.48 1.05 o -6 3 1 31.01 31.52 0.90 o -5 3 1 21.87 21.78 0.81 o -4 3 1 10.45 11.61 0.39 o -3 3 1 467.28 481.45 2.47 o -2 3 1 28.32 34.93 0.35 o -1 3 1 61.89 54.19 0.56 o 0 3 1 783.56 741.20 5.14 o 1 3 1 78.97 71.60 0.51 o 2 3 1 123.11 132.86 0.60 o 3 3 1 30.14 33.24 0.43 o 4 3 1 88.18 95.58 0.99 o 5 3 1 23.38 23.48 0.71 o 6 3 1 12.26 11.33 0.74 o 7 3 1 7.04 5.82 1.60 o -7 4 1 18.14 18.29 1.60 o -6 4 1 4.04 4.33 0.69 o -5 4 1 0.11 0.25 0.58 o -4 4 1 10.92 10.03 0.38 o -3 4 1 34.23 39.32 0.48 o -2 4 1 393.42 425.03 1.43 o -1 4 1 13.10 12.00 0.29 o 0 4 1 892.99 913.31 6.11 o 1 4 1 122.89 137.90 1.51 o 2 4 1 25.30 38.36 0.36 o 3 4 1 61.95 68.97 0.57 o 4 4 1 0.14 0.36 0.43 o 5 4 1 8.80 9.40 0.58 o 6 4 1 3.45 3.37 0.96 o -6 5 1 12.94 12.26 1.06 o -5 5 1 57.73 59.25 0.93 o -4 5 1 0.08 0.13 0.38 o -3 5 1 3.18 2.42 0.31 o -2 5 1 331.84 349.92 1.54 o -1 5 1 610.05 605.41 5.53 o 0 5 1 290.92 285.39 1.75 o 1 5 1 770.65 820.66 6.28 o 2 5 1 41.86 48.77 0.43 o 3 5 1 316.89 312.97 1.12 o 4 5 1 239.06 229.26 1.11 o 5 5 1 65.95 64.04 0.96 o 6 5 1 1.12 1.08 0.91 o -6 6 1 6.92 6.81 0.91 o -5 6 1 0.06 0.14 0.80 o -4 6 1 20.40 22.23 0.57 o -3 6 1 3.83 4.66 0.33 o -2 6 1 8.00 8.09 0.22 o -1 6 1 34.72 30.43 0.35 o 0 6 1 0.00 0.61 0.15 o 1 6 1 18.09 22.30 0.36 o 2 6 1 21.22 24.62 0.31 o 3 6 1 0.64 0.78 0.33 o 4 6 1 97.80 101.96 1.19 o 5 6 1 43.75 43.47 1.14 o 6 6 1 0.92 0.59 0.97 o -6 7 1 0.63 0.95 1.01 o -5 7 1 1.52 0.97 0.81 o -4 7 1 4.46 5.59 0.48 o -3 7 1 4.42 4.89 0.30 o -2 7 1 144.68 142.52 0.59 o -1 7 1 1.94 2.32 0.24 o 0 7 1 276.25 323.61 0.80 o 1 7 1 440.51 483.34 1.38 o 2 7 1 104.62 98.19 1.01 o 3 7 1 13.40 16.16 0.38 o 4 7 1 44.07 48.84 0.72 o 5 7 1 0.22 1.53 0.87 o 6 7 1 0.18 -0.20 1.44 o -6 8 1 15.86 16.66 1.05 o -5 8 1 1.65 1.88 0.80 o -4 8 1 41.65 39.09 0.75 o -3 8 1 15.93 16.09 0.74 o -2 8 1 4.61 4.93 0.34 o -1 8 1 194.27 193.26 0.84 o 0 8 1 83.08 96.06 0.55 o 1 8 1 20.80 20.93 0.46 o 2 8 1 173.02 178.88 1.04 o 3 8 1 13.35 16.21 0.50 o 4 8 1 17.27 18.04 0.57 o 5 8 1 30.40 29.19 1.22 o 6 8 1 2.81 2.85 1.04 o -6 9 1 1.04 1.54 1.14 o -5 9 1 0.03 1.18 1.24 o -4 9 1 7.81 9.30 0.57 o -3 9 1 145.20 142.87 1.27 o -2 9 1 206.88 198.30 1.06 o -1 9 1 59.03 71.96 0.58 o 0 9 1 12.82 14.40 0.37 o 1 9 1 230.77 233.32 1.97 o 2 9 1 320.86 335.62 2.85 o 3 9 1 147.25 141.99 1.52 o 4 9 1 0.84 0.86 0.48 o 5 9 1 99.48 98.10 1.67 o 6 9 1 7.51 6.07 1.60 o -6 10 1 8.52 8.25 1.04 o -5 10 1 1.03 0.34 0.84 o -4 10 1 253.67 251.40 3.85 o -3 10 1 106.26 101.98 1.08 o -2 10 1 307.27 294.73 3.88 o -1 10 1 0.07 0.35 0.32 o 0 10 1 44.36 54.80 0.70 o 1 10 1 113.42 120.66 0.87 o 2 10 1 1.30 2.12 0.45 o 3 10 1 292.14 284.72 2.02 o 4 10 1 27.25 27.65 0.75 o 5 10 1 87.33 87.60 1.64 o 6 10 1 8.20 7.12 1.65 o -5 11 1 7.28 7.58 0.91 o -4 11 1 67.28 67.99 1.02 o -3 11 1 4.84 4.92 0.55 o -2 11 1 6.65 7.15 0.58 o -1 11 1 701.06 681.77 4.91 o 0 11 1 214.50 187.31 4.74 o 1 11 1 18.21 16.06 0.48 o 2 11 1 3.62 3.53 0.43 o 3 11 1 117.64 122.13 1.08 o 4 11 1 27.38 29.76 0.70 o 5 11 1 23.66 24.84 1.75 o -5 12 1 58.80 57.62 1.56 o -4 12 1 0.67 0.77 0.61 o -3 12 1 1.23 0.63 0.57 o -2 12 1 18.46 17.94 0.58 o -1 12 1 185.04 171.21 2.55 o 0 12 1 124.49 107.15 1.67 o 1 12 1 5.56 6.56 0.39 o 2 12 1 127.77 123.09 1.03 o 3 12 1 17.42 17.95 0.60 o 4 12 1 9.93 10.14 0.68 o 5 12 1 1.79 1.47 1.02 o -5 13 1 5.48 7.42 1.02 o -4 13 1 5.34 4.84 0.97 o -3 13 1 86.16 88.29 1.14 o -2 13 1 52.21 54.50 0.87 o -1 13 1 22.22 17.60 1.21 o 0 13 1 21.84 25.72 0.67 o 1 13 1 0.01 -0.05 0.54 o 2 13 1 49.70 46.98 0.97 o 3 13 1 34.99 37.77 0.74 o 4 13 1 27.90 27.04 0.89 o 5 13 1 1.19 0.41 1.01 o -5 14 1 19.95 19.65 1.14 o -4 14 1 0.00 0.02 0.75 o -3 14 1 19.71 18.64 0.71 o -2 14 1 8.78 8.92 0.83 o -1 14 1 24.67 19.38 1.30 o 0 14 1 0.04 0.17 0.95 o 1 14 1 0.03 0.30 0.66 o 2 14 1 1.71 2.32 0.58 o 3 14 1 2.31 2.31 0.56 o 4 14 1 1.27 1.02 0.76 o 5 14 1 1.03 0.66 1.12 o -5 15 1 15.30 13.67 1.64 o -4 15 1 39.27 45.05 1.93 o -3 15 1 15.29 15.83 0.98 o -2 15 1 9.32 9.33 1.14 o -1 15 1 119.51 115.80 2.45 o 0 15 1 3.71 3.62 0.96 o 1 15 1 82.05 83.87 1.13 o 2 15 1 0.43 0.49 0.64 o 3 15 1 42.24 42.49 1.00 o 4 15 1 0.60 0.03 1.33 o -4 16 1 0.87 0.37 1.63 o -3 16 1 0.71 0.27 0.99 o -2 16 1 0.03 1.21 0.93 o -1 16 1 7.39 7.66 1.42 o 0 16 1 10.55 10.21 0.90 o 1 16 1 41.67 41.15 1.22 o 2 16 1 22.09 24.92 0.85 o 3 16 1 2.55 0.62 0.93 o 4 16 1 0.03 0.38 1.14 o -3 17 1 13.51 11.88 1.07 o -2 17 1 1.39 1.09 1.08 o -1 17 1 2.33 2.68 1.02 o 0 17 1 5.08 4.36 0.79 o 1 17 1 7.65 6.51 0.84 o 2 17 1 10.89 10.26 1.45 o 3 17 1 60.72 63.98 1.56 o 4 17 1 0.46 0.59 1.82 o -3 18 1 2.87 2.08 1.69 o -2 18 1 0.44 0.02 1.07 o -1 18 1 59.01 66.98 1.68 o 0 18 1 29.50 35.30 1.08 o 1 18 1 8.66 11.07 0.89 o 2 18 1 3.08 5.07 1.05 o 3 18 1 1.31 0.84 1.18 o -2 19 1 1.16 0.92 1.16 o -1 19 1 23.20 26.99 1.07 o 0 19 1 0.45 0.93 0.97 o 1 19 1 1.96 1.74 0.94 o 2 19 1 0.83 0.44 1.22 o -7 0 2 27.49 30.94 1.73 o -6 0 2 63.02 62.79 1.38 o -5 0 2 27.94 27.53 0.94 o -4 0 2 20.33 21.87 0.78 o -3 0 2 106.44 101.63 1.05 o -2 0 2 0.14 -0.08 0.34 o -1 0 2 1016.77 945.00 5.08 o 0 0 2 26.78 30.57 0.72 o 2 0 2 0.30 -0.13 0.24 o 3 0 2 8.18 7.33 0.35 o 4 0 2 30.18 29.34 0.65 o 5 0 2 31.54 26.46 0.70 o 6 0 2 7.18 5.94 1.28 o 7 0 2 7.72 9.15 1.65 o -7 1 2 3.61 3.55 0.88 o -6 1 2 73.54 72.87 1.03 o -5 1 2 201.85 198.67 1.60 o -4 1 2 133.99 130.37 1.00 o -3 1 2 28.50 26.18 0.46 o -2 1 2 57.66 60.53 0.57 o -1 1 2 927.99 879.87 4.87 o 0 1 2 528.06 556.69 4.50 o 1 1 2 88.33 90.46 0.35 o 2 1 2 840.79 842.89 4.58 o 3 1 2 109.95 118.18 0.56 o 4 1 2 105.22 112.03 0.77 o 5 1 2 14.17 12.64 0.51 o 6 1 2 12.68 12.93 0.76 o 7 1 2 7.78 5.89 1.18 o -7 2 2 0.25 0.21 0.88 o -6 2 2 9.73 9.03 1.06 o -5 2 2 45.89 46.72 0.78 o -4 2 2 13.16 12.60 0.54 o -3 2 2 107.03 100.81 0.63 o -2 2 2 1386.71 1450.51 6.39 o -1 2 2 408.94 405.81 3.86 o 0 2 2 265.95 290.71 3.43 o 1 2 2 7.23 6.78 0.17 o 2 2 2 312.81 333.19 1.04 o 3 2 2 154.83 153.75 0.66 o 4 2 2 5.12 5.46 0.33 o 5 2 2 31.13 32.34 0.65 o 6 2 2 2.73 2.39 0.75 o 7 2 2 0.96 0.33 1.75 o -7 3 2 0.46 1.26 1.08 o -6 3 2 152.35 158.25 1.87 o -5 3 2 41.51 39.00 0.82 o -4 3 2 5.74 5.60 0.52 o -3 3 2 194.78 202.37 1.10 o -2 3 2 1393.28 1382.08 7.56 o -1 3 2 1109.95 1086.95 6.19 o 0 3 2 0.14 0.26 0.34 o 1 3 2 263.35 283.67 0.78 o 2 3 2 6.62 7.22 0.19 o 3 3 2 200.06 221.98 1.16 o 4 3 2 20.09 20.34 0.45 o 5 3 2 2.76 2.38 0.49 o 6 3 2 0.06 -0.10 0.89 o -7 4 2 0.02 0.54 1.54 o -6 4 2 2.02 2.24 0.69 o -5 4 2 13.22 11.84 0.61 o -4 4 2 23.09 21.69 0.71 o -3 4 2 79.76 95.40 0.65 o -2 4 2 29.28 33.06 0.48 o -1 4 2 689.01 737.01 6.42 o 0 4 2 145.60 144.55 0.92 o 1 4 2 110.06 117.10 0.62 o 2 4 2 307.70 313.10 0.97 o 3 4 2 10.64 10.37 0.35 o 4 4 2 34.73 35.25 0.53 o 5 4 2 17.06 17.10 0.56 o 6 4 2 0.01 0.08 1.34 o -6 5 2 13.68 13.21 0.97 o -5 5 2 29.56 28.93 0.75 o -4 5 2 6.01 5.94 0.49 o -3 5 2 13.13 12.84 0.37 o -2 5 2 12.16 11.96 0.36 o -1 5 2 17.94 17.52 0.35 o 0 5 2 120.41 146.28 1.27 o 1 5 2 318.10 366.20 1.13 o 2 5 2 51.57 51.64 0.68 o 3 5 2 2.33 1.34 0.35 o 4 5 2 12.25 13.51 0.41 o 5 5 2 25.12 25.91 0.73 o 6 5 2 15.28 14.16 1.01 o -6 6 2 25.06 23.76 1.11 o -5 6 2 3.75 3.39 0.77 o -4 6 2 0.00 -0.16 0.66 o -3 6 2 278.83 277.63 1.91 o -2 6 2 138.13 139.64 1.12 o -1 6 2 77.69 88.18 0.80 o 0 6 2 69.57 69.35 0.54 o 1 6 2 127.92 156.70 0.80 o 2 6 2 148.17 162.38 1.18 o 3 6 2 24.46 28.50 0.45 o 4 6 2 3.68 4.91 0.39 o 5 6 2 2.32 1.27 0.61 o 6 6 2 0.98 0.60 0.99 o -6 7 2 20.72 22.32 1.35 o -5 7 2 48.84 47.28 1.20 o -4 7 2 6.40 6.02 0.46 o -3 7 2 5.81 6.53 0.32 o -2 7 2 171.81 177.09 0.82 o -1 7 2 845.52 838.64 7.87 o 0 7 2 819.36 841.11 7.04 o 1 7 2 0.79 1.28 0.31 o 2 7 2 64.22 71.02 0.70 o 3 7 2 15.44 14.76 0.49 o 4 7 2 23.57 23.31 0.59 o 5 7 2 1.20 0.81 0.66 o 6 7 2 35.93 36.87 1.29 o -6 8 2 0.47 0.70 1.01 o -5 8 2 16.60 16.70 0.92 o -4 8 2 20.08 18.51 0.86 o -3 8 2 296.06 289.69 1.53 o -2 8 2 9.25 8.62 0.31 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