#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/67/2226782.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_2226782_Fobs loop_ _publ_author_name 'Raza Shah, Muhammad' 'Ng, Seik Weng' _publ_section_title ; Propane-1,3-diyl bis(4-aminobenzoate) ; _journal_coeditor_code BT5289 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1940 _journal_volume 66 _journal_year 2010 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 107.173 _cell_angle_gamma 90.000 _cell_length_a 23.7248 _cell_length_b 4.5109 _cell_length_c 8.2171 _exptl_crystal_F_000 332.00 _reflns_d_resolution_high 0.7699 _[local]_cod_data_source_file bt5289Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 119.79 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -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 2 0 0 1091.19 938.66 43.66 o 4 0 0 6709.65 6392.32 331.55 o 6 0 0 629.52 630.52 31.25 o 8 0 0 91.86 81.05 5.20 o 10 0 0 192.58 185.90 12.40 o 12 0 0 1461.86 1489.60 92.27 o 14 0 0 815.62 763.94 40.42 o 16 0 0 1550.60 1724.64 84.12 o 18 0 0 182.68 215.52 17.40 o 20 0 0 0.69 -8.59 5.72 o 22 0 0 29.43 38.53 10.38 o 24 0 0 0.13 8.06 13.16 o 26 0 0 5.32 15.97 9.96 o 28 0 0 147.00 110.92 17.87 o 1 1 0 1626.94 1478.79 94.73 o 3 1 0 10360.29 9896.43 277.04 o 5 1 0 14349.63 13148.46 379.00 o 7 1 0 5914.47 5475.73 186.56 o 9 1 0 404.50 434.69 16.98 o 11 1 0 1673.67 1987.88 58.96 o 13 1 0 558.55 633.83 20.97 o 15 1 0 133.36 152.57 8.07 o 17 1 0 97.20 84.89 9.05 o 19 1 0 399.09 415.02 18.79 o 21 1 0 164.61 163.00 11.72 o 23 1 0 46.44 44.93 8.08 o 25 1 0 122.78 101.42 10.91 o 27 1 0 52.73 51.07 9.39 o 29 1 0 46.29 49.29 13.18 o 0 2 0 551.19 472.00 39.03 o 2 2 0 455.79 437.94 20.59 o 4 2 0 1881.56 1900.26 98.12 o 6 2 0 44.45 50.13 3.89 o 8 2 0 5742.19 6073.06 159.35 o 10 2 0 2003.33 2018.45 54.62 o 12 2 0 633.41 686.63 24.06 o 14 2 0 128.28 142.77 8.85 o 16 2 0 4.93 6.99 3.72 o 18 2 0 11.28 6.53 4.37 o 20 2 0 61.32 61.23 8.48 o 22 2 0 361.28 337.45 26.65 o 24 2 0 64.82 66.00 12.56 o 26 2 0 106.75 106.20 15.77 o 1 3 0 513.49 556.13 37.58 o 3 3 0 980.48 1103.59 71.01 o 5 3 0 63.62 75.85 5.70 o 7 3 0 25.94 30.13 4.34 o 9 3 0 61.34 69.46 6.10 o 11 3 0 412.07 404.01 14.55 o 13 3 0 759.69 770.04 28.37 o 15 3 0 620.40 610.06 27.54 o 17 3 0 395.11 372.38 29.78 o 19 3 0 21.59 13.16 6.87 o 21 3 0 17.53 17.22 11.97 o 23 3 0 4.78 21.36 25.02 o 25 3 0 3.14 26.02 25.44 o 0 4 0 310.24 340.43 56.33 o 2 4 0 85.08 101.27 7.67 o 4 4 0 203.79 211.23 12.80 o 6 4 0 47.43 49.01 7.28 o 8 4 0 50.57 58.05 7.98 o 10 4 0 36.76 32.13 7.15 o 12 4 0 119.03 101.62 10.87 o 14 4 0 164.34 144.64 14.39 o 16 4 0 62.59 75.47 11.58 o 18 4 0 258.83 253.64 21.05 o 20 4 0 152.79 121.07 15.71 o 1 5 0 15.10 12.75 9.32 o 3 5 0 3.20 -7.89 7.93 o 5 5 0 30.09 23.24 7.59 o 7 5 0 118.23 100.33 11.37 o 9 5 0 93.93 90.88 13.94 o 11 5 0 13.61 9.07 12.56 o 13 5 0 13.43 16.71 15.76 o 15 5 0 3.11 9.64 8.63 o -28 0 1 9.04 -0.56 9.52 o -26 0 1 120.56 113.98 15.84 o -24 0 1 1.71 -4.04 7.22 o -22 0 1 69.02 75.61 18.45 o -20 0 1 19.05 26.05 8.51 o -18 0 1 74.96 81.56 11.41 o -16 0 1 255.10 222.95 11.70 o -14 0 1 725.04 747.79 30.74 o -12 0 1 75.32 80.34 6.34 o -10 0 1 556.76 507.88 21.02 o -8 0 1 703.30 646.61 39.43 o -6 0 1 347.75 299.29 21.51 o -4 0 1 265.05 200.19 8.74 o -2 0 1 459.37 391.57 17.04 o 0 0 1 3432.11 3727.89 253.26 o 2 0 1 11691.49 11166.70 514.76 o 4 0 1 2053.98 1956.45 73.34 o 6 0 1 155.54 137.88 8.02 o 8 0 1 355.38 342.21 14.65 o 10 0 1 696.21 711.03 36.60 o 12 0 1 940.00 934.47 47.74 o 14 0 1 103.38 103.02 12.03 o 16 0 1 208.78 226.01 22.79 o 18 0 1 181.46 192.59 17.49 o 20 0 1 0.15 8.45 7.64 o 22 0 1 4.13 -1.90 7.87 o 24 0 1 48.38 63.67 21.96 o 26 0 1 8.66 14.23 18.74 o 28 0 1 17.67 23.63 12.68 o -29 1 1 11.76 12.48 7.99 o -27 1 1 24.46 30.37 8.03 o -25 1 1 60.40 60.50 8.95 o -23 1 1 51.10 47.86 9.16 o -21 1 1 134.08 125.76 10.66 o -19 1 1 193.66 195.13 11.54 o -17 1 1 71.49 69.41 7.43 o -15 1 1 276.97 257.32 9.39 o -13 1 1 32.59 32.45 3.28 o -11 1 1 276.72 264.50 10.19 o -9 1 1 486.94 479.70 14.35 o -7 1 1 384.95 407.50 14.32 o -5 1 1 196.28 198.67 11.56 o -3 1 1 4997.51 4299.57 159.51 o -1 1 1 3874.32 3392.02 147.30 o 1 1 1 115.57 111.91 14.32 o 3 1 1 121.86 125.44 9.70 o 5 1 1 6.24 7.42 2.23 o 7 1 1 3697.67 3833.45 135.98 o 9 1 1 112.95 136.84 6.77 o 11 1 1 98.96 101.57 6.18 o 13 1 1 6.98 11.78 3.43 o 15 1 1 433.65 440.25 16.32 o 17 1 1 131.32 123.32 13.18 o 19 1 1 12.59 18.10 6.28 o 21 1 1 56.25 61.98 8.94 o 23 1 1 91.04 106.19 12.29 o 25 1 1 1.14 6.57 9.21 o 27 1 1 7.64 16.35 10.70 o -28 2 1 5.11 11.93 12.25 o -26 2 1 50.37 56.71 16.44 o -24 2 1 69.11 84.77 10.24 o -22 2 1 27.30 39.12 7.34 o -20 2 1 271.94 293.04 15.37 o -18 2 1 62.36 69.68 11.47 o -16 2 1 53.41 50.23 7.32 o -14 2 1 14.77 16.89 3.79 o -12 2 1 127.33 122.14 6.62 o -10 2 1 208.29 211.48 8.49 o -8 2 1 1190.70 1174.78 53.83 o -6 2 1 1324.57 1309.10 44.04 o -4 2 1 274.50 244.15 9.54 o -2 2 1 10.96 11.10 2.49 o 0 2 1 120.80 137.10 6.12 o 2 2 1 830.80 835.74 46.75 o 4 2 1 55.54 63.27 5.36 o 6 2 1 267.92 254.19 11.18 o 8 2 1 252.66 276.64 12.88 o 10 2 1 369.15 403.29 13.68 o 12 2 1 210.95 212.85 11.45 o 14 2 1 95.40 110.58 10.50 o 16 2 1 46.58 44.96 13.20 o 18 2 1 3.81 13.19 8.17 o 20 2 1 162.82 169.99 18.29 o 22 2 1 20.89 19.38 9.81 o 24 2 1 1.08 2.96 10.66 o 26 2 1 53.72 65.90 13.32 o -25 3 1 48.82 74.75 17.31 o -23 3 1 42.20 41.82 14.19 o -21 3 1 12.90 17.43 15.29 o -19 3 1 7.83 9.83 6.49 o -17 3 1 34.62 30.20 7.69 o -15 3 1 34.66 30.07 6.93 o -13 3 1 614.00 593.85 20.68 o -11 3 1 507.32 527.72 20.75 o -9 3 1 63.60 70.05 7.15 o -7 3 1 105.52 129.21 8.77 o -5 3 1 118.83 121.63 6.89 o -3 3 1 8.83 9.69 3.59 o -1 3 1 99.85 108.91 6.66 o 1 3 1 44.83 53.59 5.03 o 3 3 1 61.67 68.13 5.30 o 5 3 1 117.22 141.09 7.44 o 7 3 1 53.49 50.13 6.91 o 9 3 1 116.52 117.41 9.40 o 11 3 1 4.21 1.47 4.60 o 13 3 1 14.65 18.66 6.64 o 15 3 1 180.03 186.11 14.58 o 17 3 1 16.82 24.27 9.42 o 19 3 1 53.92 44.57 13.49 o 21 3 1 10.63 8.40 10.45 o 23 3 1 8.45 21.73 17.95 o -22 4 1 17.91 50.31 18.72 o -20 4 1 5.99 10.17 13.33 o -18 4 1 187.19 191.74 19.81 o -16 4 1 154.90 160.22 19.68 o -14 4 1 85.08 91.59 15.80 o -12 4 1 69.51 67.54 8.83 o -10 4 1 138.35 145.33 11.33 o -8 4 1 26.61 20.76 5.95 o -6 4 1 37.43 44.95 7.49 o -4 4 1 30.16 30.12 6.12 o -2 4 1 20.95 18.72 4.70 o 0 4 1 82.91 90.58 10.05 o 2 4 1 8.66 9.02 5.29 o 4 4 1 16.27 9.15 5.51 o 6 4 1 6.06 -2.43 6.63 o 8 4 1 2.36 7.07 5.57 o 10 4 1 58.16 60.18 8.30 o 12 4 1 26.09 28.39 7.69 o 14 4 1 32.05 28.45 9.00 o 16 4 1 23.90 15.61 8.92 o 18 4 1 9.33 0.94 7.85 o 20 4 1 35.19 22.53 12.85 o -15 5 1 12.43 4.85 11.11 o -13 5 1 14.57 14.25 8.50 o -11 5 1 13.61 -6.04 8.24 o -9 5 1 2.46 -12.45 8.30 o -7 5 1 8.19 -7.38 10.86 o -5 5 1 143.20 142.10 27.52 o -3 5 1 12.52 -0.94 8.01 o -1 5 1 18.37 20.02 9.86 o 1 5 1 0.91 0.50 6.06 o 3 5 1 3.22 0.35 6.86 o 5 5 1 7.66 8.46 9.69 o 7 5 1 18.59 10.45 7.43 o 9 5 1 14.43 15.37 10.56 o 11 5 1 14.09 3.66 14.51 o 13 5 1 7.83 13.42 10.42 o -30 0 2 0.01 -1.06 9.96 o -28 0 2 0.67 -12.26 8.42 o -26 0 2 24.41 19.88 11.40 o -24 0 2 183.41 195.59 19.42 o -22 0 2 27.84 31.09 9.23 o -20 0 2 90.61 103.26 21.00 o -18 0 2 1.49 7.22 3.65 o -16 0 2 64.23 68.18 7.52 o -14 0 2 14.35 16.04 3.95 o -12 0 2 54.05 39.31 5.10 o -10 0 2 649.85 589.95 32.59 o -8 0 2 71.89 57.54 4.96 o -6 0 2 952.44 880.55 59.48 o -4 0 2 262.71 239.60 12.20 o -2 0 2 1879.22 1774.50 67.53 o 0 0 2 3679.05 3489.42 162.33 o 2 0 2 36.23 36.05 4.00 o 4 0 2 295.51 281.17 12.65 o 6 0 2 619.48 630.61 25.55 o 8 0 2 1114.72 1036.98 67.42 o 10 0 2 114.75 104.98 14.99 o 12 0 2 142.66 109.31 38.07 o 14 0 2 185.23 183.55 15.94 o 16 0 2 859.79 920.46 49.21 o 18 0 2 21.32 20.13 8.92 o 20 0 2 64.02 65.45 18.52 o 22 0 2 0.08 -0.78 12.48 o 24 0 2 23.49 21.79 11.96 o 26 0 2 8.22 17.31 12.32 o -29 1 2 1.14 10.18 8.11 o -27 1 2 44.64 35.36 9.81 o -25 1 2 30.67 26.14 7.20 o -23 1 2 3.39 5.91 5.05 o -21 1 2 76.09 78.35 8.93 o -19 1 2 159.90 156.40 9.15 o -17 1 2 60.88 63.36 4.99 o -15 1 2 12.97 14.71 3.61 o -13 1 2 166.80 126.17 7.82 o -11 1 2 72.73 72.76 5.49 o -9 1 2 280.17 230.31 14.93 o -7 1 2 147.53 134.25 6.98 o -5 1 2 2308.54 1937.14 70.51 o -3 1 2 197.82 173.25 7.93 o -1 1 2 840.30 799.18 37.40 o 1 1 2 853.49 917.85 28.99 o 3 1 2 537.44 558.53 18.90 o 5 1 2 725.58 817.66 29.57 o 7 1 2 705.25 742.61 25.38 o 9 1 2 133.16 148.34 6.48 o 11 1 2 515.10 539.44 16.93 o 13 1 2 218.45 220.38 10.13 o 15 1 2 165.13 173.22 11.21 o 17 1 2 36.31 32.37 6.93 o 19 1 2 57.49 65.92 11.45 o 21 1 2 201.61 185.88 19.09 o 23 1 2 69.24 70.20 13.72 o 25 1 2 20.59 45.15 12.92 o -28 2 2 24.63 19.66 12.36 o -26 2 2 13.33 16.69 7.99 o -24 2 2 10.73 18.71 6.58 o -22 2 2 34.48 49.84 7.74 o -20 2 2 10.69 7.53 4.95 o -18 2 2 73.49 79.48 8.80 o -16 2 2 111.20 114.25 7.29 o -14 2 2 170.88 167.07 10.07 o -12 2 2 266.07 262.92 10.06 o -10 2 2 127.58 125.92 7.00 o -8 2 2 391.50 356.76 13.90 o -6 2 2 114.87 121.72 5.86 o -4 2 2 18.62 19.46 2.67 o -2 2 2 834.06 811.79 40.42 o 0 2 2 219.60 218.46 10.78 o 2 2 2 570.15 562.93 35.59 o 4 2 2 13.04 15.88 3.71 o 6 2 2 568.79 577.24 20.80 o 8 2 2 504.82 510.92 21.86 o 10 2 2 11.65 14.66 6.13 o 12 2 2 10.38 12.95 7.13 o 14 2 2 38.10 40.34 9.41 o 16 2 2 93.67 96.80 9.95 o 18 2 2 6.27 11.61 10.79 o 20 2 2 17.56 16.67 17.57 o 22 2 2 6.21 9.39 9.93 o 24 2 2 98.37 92.03 15.67 o -25 3 2 10.49 12.04 10.85 o -23 3 2 25.19 33.79 19.52 o -21 3 2 13.92 19.89 8.00 o -19 3 2 28.75 30.10 6.46 o -17 3 2 1.34 -0.15 4.47 o -15 3 2 46.23 47.68 5.71 o -13 3 2 327.45 339.25 13.15 o -11 3 2 132.12 130.54 7.74 o -9 3 2 99.54 99.96 6.89 o -7 3 2 31.68 31.40 4.34 o -5 3 2 149.44 157.11 7.71 o -3 3 2 77.72 87.57 6.07 o -1 3 2 28.39 24.39 3.88 o 1 3 2 101.75 102.22 8.45 o 3 3 2 460.35 474.90 33.15 o 5 3 2 2.11 5.45 4.84 o 7 3 2 6.89 8.44 4.82 o 9 3 2 106.38 108.01 9.14 o 11 3 2 6.23 1.80 5.50 o 13 3 2 55.49 68.20 14.88 o 15 3 2 21.13 18.67 7.04 o 17 3 2 4.59 5.44 7.13 o 19 3 2 9.65 19.61 10.02 o 21 3 2 0.73 9.94 18.73 o -22 4 2 9.42 26.60 16.66 o -20 4 2 62.19 71.07 11.04 o -18 4 2 27.58 32.67 8.42 o -16 4 2 33.50 40.00 14.24 o -14 4 2 27.07 26.04 7.03 o -12 4 2 32.20 32.50 5.77 o -10 4 2 77.25 86.35 9.10 o -8 4 2 7.73 4.30 4.21 o -6 4 2 86.59 86.87 8.70 o -4 4 2 95.31 100.82 9.21 o -2 4 2 54.79 64.17 8.06 o 0 4 2 37.22 44.78 7.36 o 2 4 2 5.88 7.40 5.51 o 4 4 2 53.39 56.70 10.00 o 6 4 2 39.33 40.47 7.27 o 8 4 2 56.38 56.94 8.24 o 10 4 2 6.37 -0.55 13.53 o 12 4 2 2.33 0.43 12.79 o 14 4 2 6.00 10.93 7.37 o 16 4 2 2.57 4.15 9.88 o 18 4 2 7.70 12.58 8.17 o -15 5 2 0.23 -5.89 11.19 o -13 5 2 15.52 -7.57 22.41 o -11 5 2 3.67 -3.01 8.68 o -9 5 2 3.99 -9.75 11.41 o -7 5 2 31.11 18.97 14.27 o -5 5 2 88.99 68.73 20.26 o -3 5 2 14.29 10.05 12.32 o -1 5 2 22.54 18.45 7.99 o 1 5 2 9.60 -0.33 9.26 o 3 5 2 1.76 0.50 7.14 o 5 5 2 1.41 -2.53 6.29 o 7 5 2 3.77 1.28 6.25 o 9 5 2 24.44 19.07 12.93 o 11 5 2 15.23 11.48 13.43 o -30 0 3 90.05 79.18 18.03 o -28 0 3 21.48 19.61 11.10 o -26 0 3 1089.84 1044.69 67.80 o -24 0 3 1.07 4.59 7.97 o -22 0 3 78.60 85.11 15.69 o -20 0 3 25.50 25.47 7.36 o -18 0 3 2.44 4.66 6.00 o -16 0 3 38.79 46.86 6.12 o -14 0 3 1084.52 1118.00 76.03 o -12 0 3 294.67 320.44 15.35 o -10 0 3 3236.76 3257.20 136.54 o -8 0 3 279.40 314.73 16.53 o -6 0 3 164.64 165.23 26.49 o -4 0 3 61.95 70.75 5.46 o -2 0 3 687.73 683.60 31.87 o 0 0 3 311.78 391.89 34.71 o 2 0 3 2442.90 2746.15 173.91 o 4 0 3 30.68 40.29 4.97 o 6 0 3 1936.81 2179.48 82.46 o 8 0 3 192.84 207.99 11.34 o 10 0 3 10.58 11.61 3.72 o 12 0 3 286.92 273.70 17.00 o 14 0 3 58.82 80.29 13.64 o 16 0 3 66.73 67.93 12.77 o 18 0 3 2489.36 2523.85 129.32 o 20 0 3 685.64 730.57 44.31 o 22 0 3 536.44 544.94 59.41 o 24 0 3 190.49 177.08 43.16 o -29 1 3 72.69 73.91 12.61 o -27 1 3 11.51 17.06 7.38 o -25 1 3 36.06 35.75 8.66 o -23 1 3 379.17 331.77 27.30 o -21 1 3 646.60 665.22 25.22 o -19 1 3 215.62 198.02 10.00 o -17 1 3 140.53 132.44 7.15 o -15 1 3 416.31 356.22 17.40 o -13 1 3 235.40 221.93 9.62 o -11 1 3 244.55 243.66 9.56 o -9 1 3 591.67 560.11 19.41 o -7 1 3 2179.84 2002.28 57.07 o -5 1 3 906.37 827.76 26.71 o -3 1 3 460.26 437.26 13.31 o -1 1 3 1335.94 1432.87 38.95 o 1 1 3 511.15 587.80 20.23 o 3 1 3 495.84 568.57 20.20 o 5 1 3 136.41 136.00 7.56 o 7 1 3 1044.90 1115.05 31.44 o 9 1 3 186.18 207.10 9.27 o 11 1 3 253.39 260.27 9.85 o 13 1 3 1393.48 1385.70 53.73 o 15 1 3 1163.54 1198.46 56.35 o 17 1 3 286.03 293.52 23.99 o 19 1 3 83.57 78.41 13.67 o 21 1 3 313.16 301.21 23.54 o 23 1 3 460.57 447.19 34.51 o 25 1 3 386.35 335.48 48.11 o -28 2 3 14.91 2.19 6.94 o -26 2 3 18.57 32.50 8.66 o -24 2 3 48.97 54.84 13.67 o -22 2 3 100.99 101.95 10.07 o -20 2 3 14.94 11.34 6.28 o -18 2 3 1068.87 907.07 60.43 o -16 2 3 389.93 332.72 41.94 o -14 2 3 363.48 365.32 18.81 o -12 2 3 31.70 34.61 4.22 o -10 2 3 27.71 26.18 4.01 o -8 2 3 89.11 88.95 6.23 o -6 2 3 128.03 126.11 6.12 o -4 2 3 2031.14 1952.34 85.44 o -2 2 3 584.36 502.44 22.05 o 0 2 3 325.76 314.51 13.16 o 2 2 3 238.04 287.04 16.70 o 4 2 3 169.15 201.64 10.35 o 6 2 3 50.36 58.03 9.62 o 8 2 3 766.68 766.83 27.59 o 10 2 3 1868.55 1854.28 59.56 o 12 2 3 207.79 213.73 13.63 o 14 2 3 500.39 500.94 42.19 o 16 2 3 137.08 124.45 16.42 o 18 2 3 54.54 67.47 13.80 o 20 2 3 28.75 33.50 13.21 o 22 2 3 100.48 90.67 16.10 o -25 3 3 42.43 37.36 13.50 o -23 3 3 52.98 33.29 11.76 o -21 3 3 7.51 9.42 15.82 o -19 3 3 1.89 7.19 6.08 o -17 3 3 47.82 64.64 7.35 o -15 3 3 213.58 210.37 10.04 o -13 3 3 714.67 704.06 22.54 o -11 3 3 516.62 525.59 20.54 o -9 3 3 358.46 370.58 14.20 o -7 3 3 8.88 7.61 3.32 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