#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:22:27 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181033 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/13/2211332.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_2211332_Fobs loop_ _publ_author_name 'Jebas, Samuel Robinson' 'Balasubramanian, Thailampillai' _publ_section_title ; 4-Aminobenzoic acid--nicotinic acid (2/1) ; _journal_coeditor_code CI2206 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o5621 _journal_page_last o5622 _journal_volume 62 _journal_year 2006 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.680 _cell_angle_gamma 90.000 _cell_length_a 10.1803 _cell_length_b 13.8050 _cell_length_c 13.6530 _exptl_crystal_F_000 832.00 _reflns_d_resolution_high 0.8412 _cod_data_source_file ci2206Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' roc in C c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 335.90 _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' 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 1506.05 1587.71 15.02 o 4 0 0 6168.06 6190.10 39.84 o 6 0 0 18746.01 17408.35 83.20 o 8 0 0 1005.00 762.43 20.30 o 10 0 0 494.69 535.99 16.34 o 1 1 0 2208.35 2250.20 11.10 o 3 1 0 112829.45 96982.45 765.92 o 5 1 0 21.27 27.20 3.63 o 7 1 0 1794.60 1462.46 20.18 o 9 1 0 1930.64 2430.75 30.11 o 11 1 0 114.49 114.02 8.87 o 2 2 0 2629.87 2954.24 33.41 o 4 2 0 1511.27 1531.24 35.56 o 6 2 0 6309.57 5720.65 93.92 o 8 2 0 251.33 149.30 6.78 o 10 2 0 201.25 234.76 13.96 o 1 3 0 1619.56 1776.65 39.41 o 3 3 0 50.24 38.95 3.37 o 5 3 0 280.82 255.97 5.41 o 7 3 0 61.80 68.17 6.34 o 9 3 0 831.33 1016.69 19.62 o 11 3 0 263.89 224.40 11.26 o 2 4 0 2483.86 2537.83 54.78 o 4 4 0 162.66 119.38 9.36 o 6 4 0 215.80 187.05 6.03 o 8 4 0 25.84 28.10 8.88 o 10 4 0 44.62 41.71 7.06 o 1 5 0 454.49 462.41 8.93 o 3 5 0 345.98 348.98 7.25 o 5 5 0 34.23 24.99 7.91 o 7 5 0 109.84 83.77 5.75 o 9 5 0 220.73 259.28 9.13 o 11 5 0 10.03 7.83 11.00 o 2 6 0 2020.63 1970.52 60.79 o 4 6 0 581.49 492.00 9.89 o 6 6 0 205.13 203.59 6.63 o 8 6 0 15.90 14.69 8.24 o 10 6 0 30.65 36.02 9.67 o 1 7 0 1853.02 1811.73 21.68 o 3 7 0 1276.64 1265.88 16.77 o 5 7 0 572.20 517.09 10.85 o 7 7 0 19.44 28.80 5.36 o 9 7 0 5.31 10.32 9.75 o 2 8 0 753.45 782.93 22.93 o 4 8 0 571.46 475.24 19.87 o 6 8 0 7.38 21.86 6.35 o 8 8 0 194.29 237.51 8.84 o 10 8 0 104.73 97.83 17.00 o 1 9 0 86.22 89.17 5.31 o 3 9 0 617.54 519.72 11.62 o 5 9 0 539.54 408.30 21.87 o 7 9 0 109.96 167.25 7.93 o 9 9 0 47.44 50.38 7.27 o 2 10 0 277.13 225.54 7.15 o 4 10 0 231.63 318.00 8.52 o 6 10 0 92.58 84.99 11.28 o 8 10 0 89.85 70.47 10.59 o 1 11 0 150.49 135.98 6.59 o 3 11 0 17.67 0.45 15.19 o 5 11 0 21.17 14.50 12.93 o 7 11 0 91.90 93.52 7.73 o 0 12 0 26.03 41.65 10.23 o 2 12 0 302.99 443.94 22.35 o 4 12 0 224.07 283.75 8.67 o 6 12 0 88.76 106.72 7.81 o 8 12 0 66.87 60.95 8.06 o 1 13 0 98.73 91.94 24.37 o 3 13 0 105.65 124.90 10.07 o 5 13 0 265.88 338.30 10.42 o 7 13 0 18.50 10.83 11.34 o 0 14 0 246.60 143.52 7.99 o 2 14 0 171.94 212.51 8.61 o 4 14 0 105.72 125.09 8.12 o 6 14 0 146.88 155.91 9.09 o 1 15 0 72.37 40.14 14.68 o 3 15 0 253.32 300.62 9.89 o 0 16 0 176.69 111.19 10.14 o 2 16 0 7.38 9.83 11.63 o -11 1 1 3.51 -6.55 10.38 o -9 1 1 859.07 1087.11 40.68 o -7 1 1 21.51 41.68 10.15 o -5 1 1 128.47 152.74 4.42 o -3 1 1 47295.56 42952.14 207.59 o -1 1 1 1714.49 1799.45 9.09 o 1 1 1 603.43 681.75 12.50 o 3 1 1 105.62 111.27 3.82 o 5 1 1 11399.56 10447.98 87.05 o 7 1 1 85.25 86.81 8.63 o 9 1 1 8.36 -1.42 10.28 o 11 1 1 332.25 261.25 10.49 o -10 2 1 102.66 107.41 17.17 o -8 2 1 156.04 125.87 10.55 o -6 2 1 11095.01 10165.19 51.83 o -4 2 1 811.40 822.39 11.57 o -2 2 1 1543.71 1619.74 11.89 o 2 2 1 4932.15 5322.39 52.00 o 4 2 1 282.57 235.33 6.58 o 6 2 1 431.58 357.97 13.21 o 8 2 1 2426.66 3342.24 32.92 o 10 2 1 35.17 32.14 8.53 o -11 3 1 17.09 14.21 10.76 o -9 3 1 699.94 837.44 17.04 o -7 3 1 70.35 65.47 5.36 o -5 3 1 45.58 40.04 7.43 o -3 3 1 1198.02 1318.82 13.04 o -1 3 1 80.70 122.36 4.48 o 1 3 1 1052.23 1018.09 27.28 o 3 3 1 73.66 64.29 3.50 o 5 3 1 31.52 38.89 3.75 o 7 3 1 28.49 27.07 4.92 o 9 3 1 51.85 49.13 6.88 o 11 3 1 270.25 213.36 9.85 o -10 4 1 2.78 13.79 9.86 o -8 4 1 340.25 440.00 9.34 o -6 4 1 197.97 173.15 10.95 o -4 4 1 892.08 978.01 18.91 o -2 4 1 778.21 800.89 12.20 o 2 4 1 824.65 919.32 13.51 o 4 4 1 500.93 404.16 8.39 o 6 4 1 40.82 28.30 4.81 o 8 4 1 20.19 39.00 16.81 o 10 4 1 18.22 12.20 10.50 o -11 5 1 77.38 94.29 8.90 o -9 5 1 27.50 25.01 9.34 o -7 5 1 88.74 91.38 5.73 o -5 5 1 1829.78 1692.71 40.36 o -3 5 1 1555.12 1505.91 37.43 o -1 5 1 2415.24 2509.72 31.87 o 1 5 1 3434.84 3297.27 44.59 o 3 5 1 526.98 450.64 18.33 o 5 5 1 157.91 151.03 5.39 o 7 5 1 13.53 11.69 7.72 o 9 5 1 19.92 24.50 7.32 o 11 5 1 5.98 19.64 10.97 o -10 6 1 33.70 33.74 8.34 o -8 6 1 330.42 523.66 11.15 o -6 6 1 150.10 167.69 6.21 o -4 6 1 1590.34 1576.34 18.16 o -2 6 1 2698.59 2841.26 55.56 o 2 6 1 2673.17 2932.32 79.61 o 4 6 1 98.86 81.05 4.70 o 6 6 1 462.37 385.08 8.22 o 8 6 1 28.41 16.17 8.23 o 10 6 1 45.71 36.28 7.28 o -9 7 1 60.57 58.06 11.29 o -7 7 1 301.62 390.87 9.14 o -5 7 1 221.82 229.76 7.76 o -3 7 1 155.01 114.05 4.57 o -1 7 1 2549.93 2713.38 21.60 o 1 7 1 2528.59 2675.54 102.11 o 3 7 1 53.57 49.71 12.29 o 5 7 1 1276.79 1064.03 39.28 o 7 7 1 41.61 35.91 8.89 o 9 7 1 38.19 19.41 10.61 o -10 8 1 8.81 -4.07 15.91 o -8 8 1 59.32 74.50 6.86 o -6 8 1 395.83 624.33 13.90 o -4 8 1 158.46 112.05 13.86 o -2 8 1 138.03 173.70 6.78 o 2 8 1 1543.60 1438.46 33.60 o 4 8 1 423.30 355.43 24.81 o 6 8 1 99.22 144.57 8.86 o 8 8 1 802.01 859.52 25.92 o 10 8 1 111.75 94.42 8.94 o -9 9 1 18.61 25.34 10.64 o -7 9 1 80.35 80.23 6.93 o -5 9 1 113.41 95.51 11.53 o -3 9 1 262.83 245.78 6.77 o -1 9 1 21.05 -6.11 7.37 o 1 9 1 264.19 240.68 6.53 o 3 9 1 101.99 75.50 5.93 o 5 9 1 424.38 549.45 11.29 o 7 9 1 685.27 913.59 18.12 o 9 9 1 255.83 292.66 10.87 o -8 10 1 10.50 -8.27 12.90 o -6 10 1 19.27 24.10 6.02 o -4 10 1 126.98 137.28 9.85 o -2 10 1 683.40 566.67 19.84 o 2 10 1 233.17 175.53 6.54 o 4 10 1 2157.45 3283.88 32.46 o 6 10 1 473.95 585.89 12.44 o 8 10 1 35.15 41.78 7.23 o -7 11 1 71.53 55.82 7.52 o -5 11 1 85.65 90.60 13.72 o -3 11 1 229.09 303.42 8.11 o -1 11 1 545.94 360.80 15.68 o 1 11 1 2305.71 1915.03 53.52 o 3 11 1 487.22 604.90 12.91 o 5 11 1 76.50 90.95 6.81 o 7 11 1 107.76 116.57 8.25 o -8 12 1 28.25 16.47 8.97 o -6 12 1 15.57 21.68 9.94 o -4 12 1 571.47 664.26 13.84 o -2 12 1 417.85 531.19 20.32 o 0 12 1 269.09 173.65 7.19 o 2 12 1 62.18 66.33 14.85 o 4 12 1 1.90 0.77 9.12 o 6 12 1 13.43 9.44 10.21 o -7 13 1 264.94 232.02 10.36 o -5 13 1 94.58 101.50 13.30 o -3 13 1 73.14 118.13 7.48 o -1 13 1 125.53 86.76 24.39 o 1 13 1 124.72 85.14 21.16 o 3 13 1 12.57 21.68 7.37 o 5 13 1 37.86 43.67 7.08 o 7 13 1 4.44 -2.95 11.29 o -6 14 1 79.21 98.02 8.79 o -4 14 1 3.62 -6.86 9.93 o -2 14 1 36.96 50.24 6.76 o 0 14 1 11.68 4.99 7.08 o 2 14 1 58.99 38.72 11.03 o 4 14 1 7.54 -2.27 9.91 o 6 14 1 5.51 -5.19 11.83 o -3 15 1 11.20 19.28 8.16 o -1 15 1 12.90 -3.31 7.51 o 1 15 1 1.55 -3.19 7.51 o 3 15 1 43.67 20.82 12.13 o -2 16 1 50.29 40.67 7.93 o 0 16 1 14.05 17.80 7.86 o 2 16 1 1.54 15.93 11.16 o -12 0 2 41.53 35.58 10.44 o -10 0 2 15.99 21.12 12.94 o -8 0 2 55.57 49.15 7.57 o -6 0 2 39.78 31.43 5.87 o -4 0 2 729.59 861.97 16.22 o -2 0 2 4418.88 4775.99 26.15 o 2 0 2 72640.73 66164.35 102.36 o 4 0 2 5434.14 5308.87 39.23 o 6 0 2 18.47 36.71 6.01 o 8 0 2 1811.78 2350.36 40.10 o 10 0 2 43.59 9.48 14.07 o -11 1 2 9.01 11.64 8.12 o -9 1 2 26.87 2.63 9.97 o -7 1 2 2.83 -1.11 6.62 o -5 1 2 153.77 167.60 4.44 o -3 1 2 5381.30 5784.14 24.01 o -1 1 2 16414.51 14880.21 322.27 o 1 1 2 5986.84 6304.30 86.45 o 3 1 2 1182.41 1030.24 24.71 o 5 1 2 5266.78 5056.54 30.42 o 7 1 2 454.30 375.20 17.02 o 9 1 2 183.68 184.78 8.05 o 11 1 2 166.02 124.78 8.76 o -12 2 2 86.64 58.55 8.46 o -10 2 2 98.52 75.12 7.72 o -8 2 2 116.12 100.23 9.09 o -6 2 2 1566.12 1552.07 18.91 o -4 2 2 616.38 639.20 15.65 o -2 2 2 984.42 991.98 10.22 o 2 2 2 2067.11 1882.94 42.97 o 4 2 2 535.30 530.46 10.20 o 6 2 2 159.47 126.82 9.64 o 8 2 2 151.58 197.33 12.50 o 10 2 2 202.32 224.84 9.25 o -11 3 2 35.61 10.05 11.42 o -9 3 2 882.39 1077.50 21.08 o -7 3 2 1012.88 794.03 15.65 o -5 3 2 2067.72 1922.20 22.33 o -3 3 2 527.28 563.24 9.44 o -1 3 2 3498.59 3581.42 26.04 o 1 3 2 1294.90 1069.17 10.79 o 3 3 2 352.28 319.32 13.07 o 5 3 2 288.49 255.45 5.48 o 7 3 2 269.60 258.20 18.65 o 9 3 2 53.61 56.27 6.80 o 11 3 2 21.38 11.92 10.47 o -10 4 2 328.58 339.18 10.34 o -8 4 2 23.47 31.48 5.57 o -6 4 2 188.09 177.80 8.24 o -4 4 2 1429.69 1427.41 15.83 o -2 4 2 3873.37 3852.29 21.29 o 2 4 2 6.51 1.07 5.22 o 4 4 2 108.84 96.21 8.09 o 6 4 2 117.46 115.76 5.53 o 8 4 2 8.88 8.40 8.48 o 10 4 2 12.40 5.70 13.41 o -11 5 2 3.39 -5.02 10.62 o -9 5 2 18.68 23.94 7.02 o -7 5 2 866.00 744.31 14.03 o -5 5 2 363.74 293.49 6.45 o -3 5 2 223.77 229.67 4.89 o -1 5 2 8313.05 9033.81 139.61 o 1 5 2 302.62 317.79 14.27 o 3 5 2 2367.11 2291.99 54.67 o 5 5 2 29.42 26.48 8.65 o 7 5 2 137.09 130.79 8.94 o 9 5 2 2.99 -2.21 9.25 o 11 5 2 30.14 19.65 11.50 o -10 6 2 112.07 117.60 7.95 o -8 6 2 43.91 22.80 9.21 o -6 6 2 22.49 18.81 4.84 o -4 6 2 3126.90 3200.67 32.46 o -2 6 2 941.87 877.99 12.84 o 2 6 2 3247.12 3150.23 50.70 o 4 6 2 22.45 23.66 6.48 o 6 6 2 75.11 63.45 5.57 o 8 6 2 63.20 72.63 6.77 o 10 6 2 10.64 11.31 7.78 o -9 7 2 71.54 76.12 7.47 o -7 7 2 77.91 100.91 6.72 o -5 7 2 5.47 5.15 8.42 o -3 7 2 278.54 266.41 9.71 o -1 7 2 1664.48 1694.09 21.44 o 1 7 2 268.17 264.49 13.77 o 3 7 2 834.13 741.50 20.02 o 5 7 2 1585.64 1219.18 53.88 o 7 7 2 148.12 213.01 14.36 o 9 7 2 29.60 40.97 7.07 o -10 8 2 1.94 4.48 17.53 o -8 8 2 0.41 2.86 12.74 o -6 8 2 196.19 298.92 8.13 o -4 8 2 41.02 43.95 4.96 o -2 8 2 65.49 71.72 4.69 o 2 8 2 765.29 715.45 13.84 o 4 8 2 119.79 133.88 5.98 o 6 8 2 19.61 11.13 8.31 o 8 8 2 6.75 -5.74 10.41 o 10 8 2 134.91 131.13 8.97 o -9 9 2 3.10 -7.11 9.99 o -7 9 2 9.64 12.50 8.53 o -5 9 2 29.90 27.25 6.65 o -3 9 2 75.28 44.58 5.27 o -1 9 2 89.64 83.29 8.33 o 1 9 2 11.24 3.85 6.89 o 3 9 2 276.17 209.11 7.32 o 5 9 2 153.96 113.68 17.06 o 7 9 2 433.72 538.99 21.30 o 9 9 2 263.25 311.73 10.95 o -8 10 2 19.53 8.31 11.75 o -6 10 2 10.58 -5.67 11.65 o -4 10 2 137.04 153.37 9.49 o -2 10 2 223.70 185.52 6.94 o 2 10 2 447.52 325.86 7.87 o 4 10 2 858.96 1048.00 20.52 o 6 10 2 861.46 1277.05 23.69 o 8 10 2 128.73 121.39 8.71 o -7 11 2 14.20 13.17 7.60 o -5 11 2 452.48 588.51 19.54 o -3 11 2 283.44 388.09 9.01 o -1 11 2 202.55 155.78 7.91 o 1 11 2 2846.85 2336.91 130.31 o 3 11 2 1397.43 2239.42 28.27 o 5 11 2 225.89 279.66 9.17 o 7 11 2 176.31 152.31 8.79 o -8 12 2 161.05 149.16 9.70 o -6 12 2 119.45 98.33 7.80 o -4 12 2 36.58 21.20 10.68 o -2 12 2 1774.69 2254.95 72.05 o 0 12 2 651.36 472.15 10.64 o 2 12 2 106.77 105.62 24.51 o 4 12 2 278.49 269.20 17.66 o 6 12 2 45.69 25.98 10.40 o -7 13 2 9.54 15.49 14.94 o -5 13 2 425.28 461.06 11.77 o -3 13 2 217.79 272.98 9.52 o -1 13 2 241.72 263.37 71.87 o 1 13 2 59.15 27.22 15.37 o 3 13 2 105.10 103.47 28.05 o 5 13 2 19.86 17.24 10.33 o -6 14 2 32.99 40.30 10.26 o -4 14 2 3.23 19.59 9.96 o -2 14 2 28.40 26.49 6.65 o 0 14 2 27.96 16.35 7.61 o 2 14 2 6.57 -9.89 9.89 o 4 14 2 71.06 68.09 7.43 o -3 15 2 12.40 10.36 8.62 o -1 15 2 20.06 4.70 12.65 o 1 15 2 10.22 3.58 7.51 o 3 15 2 0.55 -6.65 10.49 o -2 16 2 17.22 16.44 11.83 o 0 16 2 21.82 15.46 8.01 o -11 1 3 9.35 -7.81 10.28 o -9 1 3 24.29 28.71 10.79 o -7 1 3 83.25 80.73 5.39 o -5 1 3 291.61 363.74 16.18 o -3 1 3 795.67 830.91 10.69 o -1 1 3 7756.45 7570.44 89.24 o 1 1 3 159.02 129.34 3.68 o 3 1 3 4.75 11.35 5.16 o 5 1 3 433.66 388.85 10.50 o 7 1 3 471.85 377.95 8.14 o 9 1 3 19.59 49.09 18.65 o 11 1 3 13.24 20.97 11.15 o -12 2 3 0.65 11.53 10.38 o -10 2 3 57.90 58.65 6.84 o -8 2 3 11.01 4.91 7.47 o -6 2 3 401.52 451.54 9.90 o -4 2 3 1804.53 2016.54 17.45 o -2 2 3 175.77 212.46 4.41 o 2 2 3 741.95 673.93 9.89 o 4 2 3 546.67 592.67 11.03 o 6 2 3 524.99 463.62 9.50 o 8 2 3 29.34 35.67 18.41 o 10 2 3 198.80 216.12 11.10 o -11 3 3 16.56 8.05 10.54 o -9 3 3 3.31 5.69 9.45 o -7 3 3 125.61 100.11 5.60 o -5 3 3 211.80 227.75 5.08 o -3 3 3 633.78 663.20 10.27 o -1 3 3 10.66 8.77 3.79 o 1 3 3 400.56 384.82 14.97 o 3 3 3 4615.70 4717.23 141.45 o 5 3 3 200.24 157.09 15.52 o 7 3 3 13.02 17.77 8.24 o 9 3 3 174.19 235.18 8.77 o 11 3 3 14.73 16.44 8.56 o -10 4 3 67.03 70.81 7.59 o -8 4 3 94.18 96.47 6.33 o -6 4 3 718.24 692.10 14.08 o -4 4 3 1836.07 1921.40 18.45 o -2 4 3 486.45 521.19 9.63 o 2 4 3 425.63 447.50 9.18 o 4 4 3 93.34 102.90 7.32 o 6 4 3 1042.69 910.01 17.12 o 8 4 3 38.69 36.35 14.86 o 10 4 3 14.08 16.21 10.59 o -11 5 3 23.45 22.93 10.53 o -9 5 3 92.78 81.57 6.85 o -7 5 3 430.02 366.92 8.29 o -5 5 3 54.31 148.42 78.86 o -3 5 3 6306.94 6791.06 42.62 o -1 5 3 1451.54 1418.10 14.57 o 1 5 3 216.59 175.63 5.05 o 3 5 3 939.40 992.83 25.84 o 5 5 3 54.15 56.35 6.55 o 7 5 3 139.77 197.93 12.98 o 9 5 3 15.75 7.19 10.04 o -10 6 3 2.57 -0.51 17.32 o -8 6 3 26.68 28.91 5.68 o -6 6 3 312.13 327.03 7.63 o -4 6 3 537.37 455.94 11.47 o -2 6 3 144.23 153.24 4.41 o 2 6 3 2677.40 2564.51 37.69 o 4 6 3 2430.99 2187.99 32.33 o 6 6 3 24.27 27.40 12.66 o 8 6 3 67.12 79.90 7.06 o 10 6 3 12.62 13.31 14.26 o -9 7 3 25.75 25.71 10.09 o -7 7 3 22.14 12.80 9.67 o -5 7 3 134.42 87.25 5.59 o -3 7 3 109.75 120.21 5.14 o -1 7 3 1943.65 1820.70 33.51 o 1 7 3 2472.50 2499.04 78.44 o 3 7 3 31.10 3.22 7.18 o 5 7 3 175.17 150.65 6.40 o 7 7 3 241.05 317.04 8.99 o 9 7 3 3.42 6.21 9.54 o -10 8 3 21.73 16.73 12.59 o -8 8 3 26.55 39.53 11.15 o -6 8 3 138.99 182.17 13.76 o -4 8 3 87.92 51.68 5.24 o -2 8 3 193.45 171.39 5.78 o 2 8 3 121.85 115.31 5.39 o 4 8 3 59.31 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