#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/01/2220118.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_2220118_Fobs loop_ _publ_author_name 'Quah, Ching Kheng' 'Jebas, Samuel Robinson' 'Fun, Hoong-Kun' _publ_section_title ; 3-Aminobenzoic acid--4-nitrobenzoic acid (1/1) ; _journal_coeditor_code CI2714 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2333 _journal_volume 64 _journal_year 2008 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 109.230 _cell_angle_gamma 90.000 _cell_length_a 25.3707 _cell_length_b 4.9875 _cell_length_c 21.7276 _exptl_crystal_F_000 1264.00 _reflns_d_resolution_high 0.7099 _[local]_cod_data_source_file ci2714Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' pnba_0m in C2/c (100K)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 477.14 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 4 0 0 3701.39 3424.68 37.67 o 6 0 0 3147.12 2644.09 44.35 o 8 0 0 3795.57 3409.80 47.76 o 10 0 0 11470.81 11573.32 116.53 o 12 0 0 18026.28 16901.44 164.48 o 14 0 0 236.24 364.31 24.86 o 16 0 0 474.80 388.54 29.11 o 18 0 0 2597.45 2816.64 64.53 o 20 0 0 0.67 35.23 44.26 o 22 0 0 65.69 105.66 48.28 o 24 0 0 96.08 111.60 51.80 o 26 0 0 20.66 -46.80 46.80 o 28 0 0 43.36 82.53 55.24 o 30 0 0 197.43 240.40 112.82 o 32 0 0 182.76 448.39 104.35 o 1 1 0 146.73 219.91 25.07 o 3 1 0 2038.73 2042.49 29.21 o 5 1 0 1706.47 1848.38 28.40 o 7 1 0 1826.06 1739.01 47.92 o 9 1 0 18866.14 20617.01 149.62 o 11 1 0 5745.98 5977.38 51.05 o 13 1 0 1080.45 1150.96 24.75 o 15 1 0 589.34 628.02 21.48 o 17 1 0 0.60 -10.24 19.84 o 19 1 0 593.43 632.47 35.33 o 21 1 0 114.46 122.81 29.67 o 23 1 0 198.46 211.62 42.58 o 25 1 0 49.16 55.99 38.83 o 27 1 0 14.57 37.17 40.00 o 29 1 0 553.60 607.41 67.11 o 31 1 0 101.72 34.21 60.88 o 33 1 0 8.84 40.24 107.50 o 0 2 0 50275.20 60056.04 1393.20 o 2 2 0 8.61 90.52 21.86 o 4 2 0 8413.60 9970.81 116.30 o 6 2 0 393.95 410.40 27.59 o 8 2 0 157.39 170.24 14.34 o 10 2 0 22488.45 24126.66 196.52 o 12 2 0 6556.89 6642.34 69.04 o 14 2 0 10.27 4.57 21.34 o 16 2 0 600.44 587.98 37.70 o 18 2 0 1.61 17.04 26.74 o 20 2 0 38.22 28.10 26.64 o 22 2 0 29.00 -27.57 27.57 o 24 2 0 1127.87 1131.22 105.55 o 26 2 0 2.82 10.02 48.47 o 28 2 0 101.90 134.70 62.23 o 30 2 0 4.00 103.47 93.48 o 32 2 0 27.23 -35.48 102.90 o 1 3 0 5274.86 6542.20 137.90 o 3 3 0 4749.04 5520.89 82.03 o 5 3 0 52.05 32.60 18.43 o 7 3 0 204.23 206.19 25.18 o 9 3 0 97.49 103.53 26.23 o 11 3 0 1372.75 1425.35 56.53 o 13 3 0 0.05 -13.82 31.57 o 15 3 0 1610.04 1747.92 98.32 o 17 3 0 1.64 40.37 39.19 o 19 3 0 162.03 92.95 45.45 o 21 3 0 178.22 59.92 42.64 o 23 3 0 509.18 519.51 110.04 o 25 3 0 0.50 -23.87 68.31 o 27 3 0 13.02 95.06 81.53 o 29 3 0 13.92 81.41 137.22 o 0 4 0 1222.17 1375.68 101.11 o 2 4 0 0.10 -51.52 59.07 o 4 4 0 700.38 894.00 86.40 o 6 4 0 236.11 247.28 30.61 o 8 4 0 1.76 -12.29 28.19 o 10 4 0 11.54 24.82 34.73 o 12 4 0 19.37 -13.16 57.99 o 14 4 0 686.92 584.06 67.21 o 16 4 0 331.63 281.99 76.21 o 18 4 0 215.82 133.11 68.95 o 20 4 0 6.10 42.16 131.30 o 22 4 0 166.89 30.95 72.29 o 24 4 0 129.11 94.40 83.15 o 26 4 0 225.16 284.94 98.84 o 1 5 0 334.23 288.55 69.94 o 3 5 0 35.80 -25.77 47.44 o 5 5 0 13.53 -43.58 43.58 o 7 5 0 91.57 10.95 31.70 o 9 5 0 326.00 339.43 48.17 o 11 5 0 197.54 236.37 58.69 o 13 5 0 2.07 -32.32 64.02 o 15 5 0 60.04 63.37 61.85 o 17 5 0 33.72 14.96 60.76 o 19 5 0 390.32 333.07 133.23 o 21 5 0 21.34 -49.28 170.07 o 23 5 0 730.55 862.45 213.56 o 0 6 0 1.45 -75.27 75.27 o 2 6 0 1.61 -55.63 55.63 o 4 6 0 146.32 138.83 64.31 o 6 6 0 1571.83 1674.69 151.84 o 8 6 0 102.08 202.93 167.17 o 10 6 0 120.58 122.97 167.17 o 12 6 0 116.34 102.20 58.72 o 14 6 0 205.28 222.50 194.47 o 16 6 0 4.25 8.21 177.08 o 1 7 0 0.14 -96.55 96.55 o -33 1 1 58.71 162.12 158.06 o -31 1 1 260.09 272.23 73.92 o -29 1 1 25.59 73.50 39.19 o -27 1 1 109.59 186.71 45.44 o -25 1 1 270.08 280.23 46.76 o -23 1 1 79.22 97.10 38.85 o -21 1 1 2800.27 2797.11 68.27 o -19 1 1 649.98 606.28 31.57 o -17 1 1 721.27 725.23 32.08 o -15 1 1 386.09 360.73 18.04 o -13 1 1 5966.80 6132.88 54.84 o -11 1 1 2771.60 2895.48 33.09 o -9 1 1 9137.88 8701.16 72.64 o -7 1 1 29554.57 28794.33 208.02 o -5 1 1 44172.38 49325.21 531.56 o -3 1 1 627.04 668.42 27.90 o -1 1 1 153.26 261.93 16.31 o 1 1 1 1172.65 1208.57 33.41 o 3 1 1 5055.79 4812.32 50.20 o 5 1 1 227662.72 228983.42 1790.23 o 7 1 1 1458.17 1622.90 32.19 o 9 1 1 16140.36 16687.43 119.19 o 11 1 1 7730.22 7879.47 62.64 o 13 1 1 1836.84 1735.44 29.52 o 15 1 1 1521.34 1430.18 30.14 o 17 1 1 553.55 549.90 28.56 o 19 1 1 1908.38 1767.77 55.43 o 21 1 1 4237.54 4157.22 81.32 o 23 1 1 145.87 192.48 42.87 o 25 1 1 0.12 26.36 38.45 o 27 1 1 57.69 14.45 56.28 o 29 1 1 796.69 983.43 75.76 o 31 1 1 132.68 303.64 78.07 o -32 2 1 211.52 408.23 122.93 o -30 2 1 3.93 96.67 61.50 o -28 2 1 48.56 108.28 56.56 o -26 2 1 24.60 66.95 62.97 o -24 2 1 836.78 732.92 54.52 o -22 2 1 166.81 118.58 34.62 o -20 2 1 132.52 130.89 35.70 o -18 2 1 178.38 111.46 29.56 o -16 2 1 1471.49 1385.10 49.19 o -14 2 1 769.84 795.20 28.16 o -12 2 1 2004.41 2031.52 39.12 o -10 2 1 10945.52 12330.42 111.91 o -8 2 1 824.60 884.22 31.44 o -6 2 1 9545.04 10915.51 125.22 o -4 2 1 11001.14 13873.55 159.67 o -2 2 1 146.45 203.82 30.43 o 0 2 1 1248.38 1284.10 96.54 o 2 2 1 6044.10 6619.93 98.14 o 4 2 1 2739.75 3039.93 65.20 o 6 2 1 392.45 478.06 19.86 o 8 2 1 5394.84 5909.38 62.49 o 10 2 1 6855.90 7511.80 133.50 o 12 2 1 262.58 267.52 19.23 o 14 2 1 176.63 165.71 20.82 o 16 2 1 165.14 122.94 27.00 o 18 2 1 225.86 242.97 32.02 o 20 2 1 71.88 97.31 31.89 o 22 2 1 682.12 661.93 72.01 o 24 2 1 203.90 166.53 57.36 o 26 2 1 454.66 392.18 71.53 o 28 2 1 280.65 336.41 70.97 o 30 2 1 229.47 343.22 180.06 o -29 3 1 50.63 283.38 154.85 o -27 3 1 575.55 513.18 102.06 o -25 3 1 211.38 288.51 84.96 o -23 3 1 50.63 69.58 68.61 o -21 3 1 131.51 157.20 46.81 o -19 3 1 233.05 322.75 51.91 o -17 3 1 115.79 266.45 60.70 o -15 3 1 630.68 693.56 69.92 o -13 3 1 434.92 537.13 51.90 o -11 3 1 86.41 128.46 44.28 o -9 3 1 1150.70 1207.56 45.45 o -7 3 1 827.12 864.92 38.91 o -5 3 1 136.36 176.01 23.06 o -3 3 1 2700.48 3354.14 58.98 o -1 3 1 2011.23 2528.50 139.65 o 1 3 1 46.27 100.68 32.51 o 3 3 1 167.69 236.75 21.63 o 5 3 1 5854.79 6329.32 91.79 o 7 3 1 0.07 4.29 19.39 o 9 3 1 1714.11 1888.94 54.27 o 11 3 1 0.20 15.79 19.16 o 13 3 1 19.58 28.47 24.63 o 15 3 1 6827.60 6856.64 160.15 o 17 3 1 554.33 589.85 78.44 o 19 3 1 620.25 490.76 55.04 o 21 3 1 725.80 708.07 136.60 o 23 3 1 10.30 -15.43 41.23 o 25 3 1 75.05 47.09 49.13 o 27 3 1 9.45 203.65 153.89 o 29 3 1 86.38 188.92 154.13 o -26 4 1 114.35 186.49 95.47 o -24 4 1 110.21 83.72 76.64 o -22 4 1 137.73 209.29 77.35 o -20 4 1 38.77 71.06 65.02 o -18 4 1 175.67 260.75 73.28 o -16 4 1 956.69 960.42 75.93 o -14 4 1 1184.38 1077.83 72.01 o -12 4 1 120.07 53.33 38.20 o -10 4 1 82.38 102.88 37.45 o -8 4 1 12.99 -9.14 29.67 o -6 4 1 996.09 1103.92 45.75 o -4 4 1 11.43 3.53 44.15 o -2 4 1 5.43 35.28 43.50 o 0 4 1 5.72 -3.88 41.10 o 2 4 1 2446.57 2620.26 105.58 o 4 4 1 250.54 282.21 39.19 o 6 4 1 1433.68 1550.34 55.94 o 8 4 1 3.35 5.34 29.80 o 10 4 1 403.12 407.44 64.48 o 12 4 1 162.94 145.33 41.62 o 14 4 1 197.96 330.16 69.36 o 16 4 1 21.08 -26.86 107.99 o 18 4 1 85.00 53.10 64.15 o 20 4 1 203.90 136.89 69.69 o 22 4 1 433.75 363.19 90.92 o 24 4 1 39.34 123.04 87.14 o 26 4 1 12.92 -50.95 82.97 o -23 5 1 347.80 256.80 191.57 o -21 5 1 23.87 -42.23 75.35 o -19 5 1 860.96 783.89 103.26 o -17 5 1 1.37 30.58 62.13 o -15 5 1 115.35 85.39 63.23 o -13 5 1 264.84 244.99 135.29 o -11 5 1 11.91 -11.76 39.19 o -9 5 1 510.06 481.80 95.97 o -7 5 1 134.61 -23.55 68.30 o -5 5 1 105.27 33.55 49.38 o -3 5 1 408.92 437.12 62.01 o -1 5 1 1513.07 1836.89 121.69 o 1 5 1 984.73 1097.43 75.76 o 3 5 1 219.07 236.28 54.85 o 5 5 1 168.47 83.53 49.37 o 7 5 1 9.42 -35.15 44.03 o 9 5 1 457.00 360.05 53.44 o 11 5 1 2.97 -12.57 52.26 o 13 5 1 1.48 -34.05 50.69 o 15 5 1 0.34 -0.82 79.12 o 17 5 1 0.69 -55.77 61.64 o 19 5 1 25.25 212.06 139.27 o 21 5 1 157.93 191.09 181.67 o 23 5 1 275.82 35.03 174.66 o -16 6 1 33.97 164.03 181.91 o -14 6 1 367.73 276.02 70.70 o -12 6 1 4.90 -28.64 84.07 o -10 6 1 160.80 -55.81 156.06 o -8 6 1 41.40 -117.65 152.20 o -6 6 1 1388.97 1466.13 107.35 o -4 6 1 32.27 -53.17 53.17 o -2 6 1 8.24 -38.74 55.65 o 0 6 1 1.69 -44.51 56.64 o 2 6 1 49.40 -55.44 55.44 o 4 6 1 231.39 309.54 136.61 o 6 6 1 158.48 73.95 97.96 o 8 6 1 12.04 -94.22 149.78 o 10 6 1 508.78 461.42 198.10 o 12 6 1 0.42 -25.61 52.48 o 14 6 1 1.42 11.84 186.26 o 16 6 1 0.02 -95.42 175.63 o -1 7 1 118.28 -100.87 155.10 o 1 7 1 138.30 -59.10 104.28 o -34 0 2 84.14 161.65 85.88 o -32 0 2 79.09 81.24 84.57 o -30 0 2 34.04 81.37 86.60 o -28 0 2 71.46 53.51 52.23 o -26 0 2 6.42 78.97 73.45 o -24 0 2 42.82 11.47 45.53 o -22 0 2 818.06 837.99 70.90 o -20 0 2 925.81 851.50 49.92 o -18 0 2 372.42 410.45 30.68 o -16 0 2 19196.23 19205.19 191.24 o -14 0 2 7039.74 7057.43 87.36 o -12 0 2 326.08 304.91 21.35 o -10 0 2 7548.29 6540.31 75.27 o -8 0 2 8637.22 7461.22 75.27 o -6 0 2 709.73 663.22 20.54 o -4 0 2 786.62 861.89 23.09 o -2 0 2 126.87 23.12 24.02 o 2 0 2 628.50 597.47 17.80 o 4 0 2 1161.31 1285.06 27.44 o 6 0 2 5164.48 4888.37 61.92 o 8 0 2 6951.49 6088.55 75.56 o 10 0 2 6675.91 5777.78 76.75 o 12 0 2 1940.50 1693.29 43.39 o 14 0 2 38654.63 39344.10 380.57 o 16 0 2 12251.54 11977.74 154.05 o 18 0 2 2219.35 2111.39 65.93 o 20 0 2 36.73 35.04 43.68 o 22 0 2 7.27 9.40 91.97 o 24 0 2 97.76 23.69 49.27 o 26 0 2 1973.56 2180.57 108.83 o 28 0 2 79.64 79.58 58.03 o 30 0 2 1.50 118.13 166.69 o 32 0 2 23.01 177.80 169.11 o -33 1 2 307.31 470.11 116.87 o -31 1 2 4.37 113.63 46.02 o -29 1 2 236.17 268.65 48.39 o -27 1 2 321.29 391.93 50.07 o -25 1 2 0.03 -20.53 36.04 o -23 1 2 157.63 153.77 35.42 o -21 1 2 1.54 -14.98 26.00 o -19 1 2 29.99 1.21 22.01 o -17 1 2 52.24 40.22 19.80 o -15 1 2 0.06 -11.98 11.98 o -13 1 2 373.64 381.29 18.26 o -11 1 2 124.93 110.64 12.25 o -9 1 2 4084.60 4171.30 48.56 o -7 1 2 496.16 560.24 21.24 o -5 1 2 22518.70 24682.55 351.69 o -3 1 2 44.27 99.67 9.80 o -1 1 2 1949.95 2173.96 112.70 o 1 1 2 8528.96 9038.59 142.19 o 3 1 2 3415.11 3090.75 42.73 o 5 1 2 101836.97 107788.05 764.77 o 7 1 2 1077.80 1007.80 22.84 o 9 1 2 1607.86 1844.62 31.28 o 11 1 2 0.48 1.13 10.83 o 13 1 2 1419.88 1483.13 28.27 o 15 1 2 669.50 746.63 27.42 o 17 1 2 646.84 659.49 39.63 o 19 1 2 218.93 168.54 30.47 o 21 1 2 41.40 56.31 27.56 o 23 1 2 574.34 512.74 50.13 o 25 1 2 2.51 -14.67 44.66 o 27 1 2 310.07 268.46 64.77 o 29 1 2 156.96 210.40 58.92 o 31 1 2 49.26 187.33 71.20 o -32 2 2 80.13 244.74 116.14 o -30 2 2 16.38 -33.00 113.79 o -28 2 2 116.18 143.77 103.76 o -26 2 2 903.16 1036.27 78.88 o -24 2 2 996.82 972.51 101.79 o -22 2 2 308.21 291.53 40.74 o -20 2 2 15.71 -2.30 24.84 o -18 2 2 4.08 -14.00 24.87 o -16 2 2 3717.52 3474.90 71.93 o -14 2 2 229.70 186.67 22.01 o -12 2 2 167.51 145.16 18.52 o -10 2 2 3233.29 3122.04 50.30 o -8 2 2 6017.87 6709.65 76.79 o -6 2 2 7542.65 9392.26 104.20 o -4 2 2 29254.39 34039.36 369.02 o -2 2 2 2011.46 2018.73 39.40 o 0 2 2 509.67 607.35 22.94 o 2 2 2 950.01 1161.14 36.32 o 4 2 2 3920.58 4894.60 63.97 o 6 2 2 2186.55 2728.05 42.08 o 8 2 2 2900.53 2879.19 41.32 o 10 2 2 10542.13 10990.25 114.79 o 12 2 2 27.17 4.53 15.16 o 14 2 2 286.92 296.81 25.80 o 16 2 2 782.43 809.87 41.95 o 18 2 2 1.90 -15.71 24.23 o 20 2 2 326.93 268.28 47.11 o 22 2 2 0.71 -21.51 37.60 o 24 2 2 107.34 25.36 52.35 o 26 2 2 1945.64 1723.50 196.66 o 28 2 2 57.66 89.77 78.33 o 30 2 2 1.05 126.97 109.65 o -31 3 2 45.90 171.52 155.58 o -29 3 2 0.09 8.21 139.63 o -27 3 2 19.61 147.74 80.45 o -25 3 2 169.67 188.56 78.85 o -23 3 2 382.71 547.44 109.15 o -21 3 2 171.74 162.09 49.08 o -19 3 2 893.81 640.07 63.35 o -17 3 2 1198.82 1039.68 81.62 o -15 3 2 20.84 53.29 26.43 o -13 3 2 113.48 96.26 29.78 o -11 3 2 533.03 570.67 54.41 o -9 3 2 522.48 541.08 43.15 o -7 3 2 3.35 -9.90 17.04 o -5 3 2 142.21 162.97 21.51 o -3 3 2 37.12 103.35 17.32 o -1 3 2 1551.32 1662.33 69.53 o 1 3 2 1248.14 1461.86 66.39 o 3 3 2 1213.38 1371.31 53.01 o 5 3 2 3281.42 3693.78 66.95 o 7 3 2 1816.94 1790.44 49.92 o 9 3 2 138.38 156.98 27.33 o 11 3 2 105.64 114.60 25.51 o 13 3 2 520.34 577.89 39.40 o 15 3 2 7647.16 7709.86 161.41 o 17 3 2 2974.98 2624.23 94.71 o 19 3 2 5.09 -20.81 43.74 o 21 3 2 110.89 29.72 41.96 o 23 3 2 23.29 31.29 42.05 o 25 3 2 45.68 106.79 50.31 o 27 3 2 240.37 172.49 72.17 o 29 3 2 6.20 44.93 142.29 o -28 4 2 2219.20 2590.48 282.65 o -26 4 2 140.27 55.86 81.91 o -24 4 2 168.36 260.20 104.73 o -22 4 2 142.12 176.29 75.92 o -20 4 2 393.49 353.38 81.98 o -18 4 2 490.89 407.10 59.79 o -16 4 2 524.48 445.23 57.64 o -14 4 2 692.03 796.71 65.09 o -12 4 2 41.65 57.93 57.75 o -10 4 2 22.85 23.77 58.00 o -8 4 2 72.23 122.97 35.94 o -6 4 2 1087.59 1174.27 44.18 o -4 4 2 1745.82 1810.29 89.82 o -2 4 2 33.18 57.46 44.82 o 0 4 2 408.39 448.15 53.59 o 2 4 2 3868.35 4230.23 103.40 o 4 4 2 1345.89 1464.69 43.83 o 6 4 2 2776.28 3184.84 85.58 o 8 4 2 189.24 207.52 37.77 o 10 4 2 203.63 217.06 61.54 o 12 4 2 1.79 11.88 49.66 o 14 4 2 255.05 106.58 64.90 o 16 4 2 0.03 25.05 58.79 o 18 4 2 130.48 32.86 68.20 o 20 4 2 1052.98 811.37 104.34 o 22 4 2 48.81 -52.67 92.89 o 24 4 2 0.28 -51.29 84.31 o 26 4 2 33.71 184.81 167.17 o -23 5 2 49.53 142.05 181.67 o -21 5 2 136.04 132.40 132.39 o -19 5 2 0.57 26.08 164.64 o -17 5 2 104.66 61.30 90.59 o -15 5 2 150.17 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