#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2215819.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_2215819_Fobs loop_ _publ_author_name 'Thanigaimani, Kaliyaperumal' 'Muthiah, Packianathan Thomas' 'Lynch, Daniel E.' _publ_section_title ; Hydrogen-bonding patterns in the cocrystal 2,4-diamino-6-phenyl-1,3,5-triazine--sorbic acid (1/1) ; _journal_coeditor_code BT2556 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4450 _journal_page_last o4451 _journal_volume 63 _journal_year 2007 _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 94.241 _cell_angle_gamma 90.000 _cell_length_a 33.8670 _cell_length_b 7.4289 _cell_length_c 12.2015 _exptl_crystal_F_000 504.00 _reflns_d_resolution_high 0.7689 _[local]_cod_data_source_file bt2556Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TRISORBIC' _shelx_refln_list_code 4 _shelx_f_calc_maximum 321.14 _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 6 0 0 1725.38 1636.83 51.17 o 8 0 0 64.30 119.98 8.28 o 10 0 0 3796.94 3325.56 94.63 o 12 0 0 2650.33 2106.09 58.81 o 14 0 0 9116.85 8780.95 225.23 o 16 0 0 4627.28 5021.69 158.13 o 18 0 0 5352.76 5444.60 134.07 o 20 0 0 15.61 25.75 10.38 o 22 0 0 4575.47 4423.43 115.74 o 24 0 0 271.34 236.98 21.10 o 26 0 0 2214.99 2020.15 74.34 o 28 0 0 1858.26 1828.60 72.73 o 30 0 0 2936.18 2981.11 175.26 o 32 0 0 374.61 373.34 36.06 o 34 0 0 924.98 1064.98 87.72 o 36 0 0 105.27 51.79 35.68 o 38 0 0 152.02 87.49 38.75 o 40 0 0 2002.27 2000.17 221.93 o 42 0 0 188.85 157.52 62.44 o 3 1 0 457.35 475.59 10.94 o 5 1 0 6.01 32.50 3.12 o 7 1 0 101686.97 33363.48 1512.88 o 9 1 0 103128.54 37599.60 2529.54 o 11 1 0 31429.70 34411.28 749.28 o 13 1 0 13.95 27.32 14.86 o 15 1 0 940.03 741.46 17.39 o 17 1 0 2160.52 2048.28 38.78 o 19 1 0 828.86 854.00 20.51 o 21 1 0 3041.21 3035.20 60.40 o 23 1 0 50.59 58.85 8.25 o 25 1 0 926.38 999.01 37.23 o 27 1 0 126.03 116.19 14.34 o 29 1 0 1601.39 1449.51 47.79 o 31 1 0 55.13 29.86 12.31 o 33 1 0 990.58 941.67 63.53 o 35 1 0 17.77 15.50 20.01 o 37 1 0 286.71 300.59 33.60 o 39 1 0 51.36 48.15 47.65 o 41 1 0 60.99 -58.04 205.76 o 43 1 0 4.27 57.59 45.01 o 0 2 0 2944.44 2886.51 69.99 o 2 2 0 1461.06 1313.77 23.23 o 4 2 0 415.28 387.33 8.38 o 6 2 0 5910.79 5280.40 94.03 o 8 2 0 6583.37 6201.58 106.18 o 10 2 0 321.95 258.23 8.30 o 12 2 0 16878.07 17333.37 308.61 o 14 2 0 7956.84 8108.94 141.86 o 16 2 0 39722.09 47200.94 771.85 o 18 2 0 5002.75 5228.50 92.93 o 20 2 0 4313.03 4221.99 81.12 o 22 2 0 156.50 147.13 10.72 o 24 2 0 1253.59 1216.86 30.27 o 26 2 0 550.36 558.76 34.90 o 28 2 0 807.85 815.42 34.69 o 30 2 0 49.76 21.09 11.87 o 32 2 0 135.95 190.85 21.52 o 34 2 0 157.63 139.64 44.07 o 36 2 0 0.31 -14.74 20.85 o 38 2 0 95.55 94.91 31.36 o 40 2 0 28.35 23.09 42.20 o 42 2 0 136.30 191.10 56.56 o 1 3 0 9073.32 8873.56 136.73 o 3 3 0 1962.24 1749.90 33.31 o 5 3 0 33719.03 40881.05 662.99 o 7 3 0 49.14 36.28 3.88 o 9 3 0 2230.56 2229.05 39.89 o 11 3 0 4625.30 5033.38 86.05 o 13 3 0 934.59 1033.45 21.66 o 15 3 0 2548.30 2582.68 47.13 o 17 3 0 110.99 112.73 7.57 o 19 3 0 3381.39 3379.04 65.62 o 21 3 0 1470.96 1455.07 34.38 o 23 3 0 1808.49 1822.62 43.14 o 25 3 0 4617.13 4776.63 120.26 o 27 3 0 416.94 383.17 20.08 o 29 3 0 2101.77 2086.59 70.99 o 31 3 0 349.55 332.13 20.97 o 33 3 0 243.01 232.90 20.93 o 35 3 0 366.60 306.99 28.10 o 37 3 0 85.33 59.17 22.03 o 39 3 0 39.14 66.91 46.94 o 41 3 0 20.55 23.54 30.82 o 0 4 0 59.75 59.45 4.62 o 2 4 0 170.15 146.06 3.84 o 4 4 0 1159.50 1058.49 21.58 o 6 4 0 986.38 976.12 21.13 o 8 4 0 552.61 535.45 13.39 o 10 4 0 763.77 728.83 16.96 o 12 4 0 1338.37 1409.84 30.31 o 14 4 0 184.47 206.00 10.14 o 16 4 0 225.34 192.91 8.18 o 18 4 0 286.12 266.91 11.78 o 20 4 0 0.51 12.34 6.99 o 22 4 0 2.60 -4.30 6.42 o 24 4 0 308.25 277.52 15.68 o 26 4 0 0.41 -4.94 11.02 o 28 4 0 751.15 674.08 28.82 o 30 4 0 0.61 -0.92 11.63 o 32 4 0 650.12 642.82 39.28 o 34 4 0 1583.62 1671.57 129.12 o 36 4 0 851.88 791.11 60.56 o 38 4 0 288.42 227.13 55.05 o 1 5 0 1.02 16.38 10.42 o 3 5 0 1504.04 1408.42 52.31 o 5 5 0 939.88 934.72 17.46 o 7 5 0 69.01 53.30 3.59 o 9 5 0 1.61 -3.72 5.12 o 11 5 0 1517.71 1677.92 34.83 o 13 5 0 9.24 19.80 5.42 o 15 5 0 2655.74 2597.88 57.86 o 17 5 0 383.15 355.05 14.53 o 19 5 0 495.68 526.52 24.91 o 21 5 0 150.63 132.88 12.46 o 23 5 0 158.61 164.83 17.57 o 25 5 0 864.13 791.91 33.17 o 27 5 0 155.64 114.37 15.80 o 29 5 0 15.12 19.89 17.63 o 31 5 0 426.28 357.38 25.84 o 33 5 0 140.94 137.20 28.22 o 35 5 0 465.05 580.12 106.44 o 37 5 0 146.05 129.11 75.84 o 0 6 0 42.97 42.76 36.53 o 2 6 0 98.44 39.32 21.15 o 4 6 0 132.03 124.67 22.47 o 6 6 0 143.47 144.58 11.62 o 8 6 0 240.69 270.46 8.26 o 10 6 0 2.09 0.73 3.96 o 12 6 0 14.22 18.18 5.86 o 14 6 0 77.78 99.01 7.00 o 16 6 0 43.64 19.80 6.79 o 18 6 0 163.83 102.71 11.37 o 20 6 0 2.86 1.85 11.18 o 22 6 0 0.94 2.36 13.86 o 24 6 0 1.42 -1.94 19.41 o 26 6 0 203.75 135.21 23.95 o 28 6 0 81.71 49.21 26.21 o 30 6 0 0.55 -10.33 19.23 o 32 6 0 39.76 42.44 36.29 o 34 6 0 2.43 -34.91 57.24 o 1 7 0 10.75 -16.97 29.47 o 3 7 0 96.46 71.37 31.10 o 5 7 0 1018.74 994.41 83.67 o 7 7 0 15.94 -6.47 33.44 o 9 7 0 196.68 162.75 32.99 o 11 7 0 246.17 234.43 25.05 o 13 7 0 71.76 56.56 8.11 o 15 7 0 20.64 10.52 13.78 o 17 7 0 13.14 53.12 25.24 o 19 7 0 233.34 268.48 30.59 o 21 7 0 62.18 -3.17 46.55 o 23 7 0 487.12 429.99 54.94 o 25 7 0 104.81 124.96 32.66 o 27 7 0 106.12 140.79 25.37 o 29 7 0 45.40 -2.61 25.31 o 2 8 0 0.40 51.31 28.92 o 4 8 0 1.35 25.04 25.27 o 6 8 0 13.91 30.33 38.91 o 8 8 0 141.96 188.14 48.27 o 10 8 0 175.14 143.12 115.42 o 12 8 0 248.35 226.60 44.99 o 14 8 0 1.18 -42.08 42.08 o 16 8 0 80.23 66.48 42.97 o 18 8 0 47.00 79.88 33.56 o 20 8 0 26.27 35.11 12.93 o 22 8 0 208.62 226.74 32.00 o 24 8 0 396.81 338.58 67.32 o 7 9 0 317.27 425.61 61.88 o 9 9 0 2.02 -27.21 46.19 o 11 9 0 564.39 656.77 157.38 o 13 9 0 5.73 58.95 42.37 o 15 9 0 255.88 302.51 66.57 o -43 1 1 72.15 140.00 36.23 o -41 1 1 63.51 69.36 30.09 o -39 1 1 150.12 148.35 34.62 o -37 1 1 1.06 -21.89 21.89 o -35 1 1 53.58 67.87 24.34 o -33 1 1 197.41 180.16 34.43 o -31 1 1 99.92 64.60 24.02 o -29 1 1 531.66 507.49 33.09 o -27 1 1 51.07 20.46 19.00 o -25 1 1 550.22 596.18 21.38 o -23 1 1 5048.14 4960.10 108.85 o -21 1 1 271.74 284.32 14.64 o -19 1 1 2735.12 2666.81 57.06 o -17 1 1 8.57 2.16 9.33 o -15 1 1 1874.04 1873.52 40.64 o -13 1 1 200.48 202.97 9.65 o -11 1 1 29401.77 33358.73 624.41 o -9 1 1 62052.14 81397.07 1939.73 o -7 1 1 33199.00 37017.41 764.63 o -5 1 1 50.40 75.63 4.96 o -3 1 1 5924.48 5574.89 320.42 o -1 1 1 11.80 -1.14 1.92 o 3 1 1 4831.74 4286.76 106.50 o 5 1 1 1914.02 1809.53 28.78 o 7 1 1 38890.64 45858.09 746.68 o 9 1 1 319.66 335.41 8.81 o 11 1 1 33846.10 38676.17 730.76 o 13 1 1 1151.18 1062.56 21.50 o 15 1 1 541.25 497.13 14.89 o 17 1 1 1934.14 1900.75 36.77 o 19 1 1 419.01 448.07 13.50 o 21 1 1 1618.00 1625.12 33.96 o 23 1 1 729.75 657.96 26.47 o 25 1 1 111.38 133.30 9.99 o 27 1 1 0.22 -15.35 15.35 o 29 1 1 146.78 147.32 14.45 o 31 1 1 765.69 716.46 51.45 o 33 1 1 152.59 153.31 16.84 o 35 1 1 3.29 33.88 18.03 o 37 1 1 14.03 22.72 15.80 o 39 1 1 399.08 380.13 47.30 o 41 1 1 22.41 2.92 42.36 o 43 1 1 9.78 -20.70 47.63 o -42 2 1 34.71 -0.95 57.52 o -40 2 1 1.10 -28.76 28.76 o -38 2 1 14.69 -11.12 57.19 o -36 2 1 113.31 84.36 30.82 o -34 2 1 8.27 15.40 45.25 o -32 2 1 23.13 35.70 21.46 o -30 2 1 286.74 294.58 22.10 o -28 2 1 30.80 20.11 14.44 o -26 2 1 32.41 42.71 12.37 o -24 2 1 177.99 195.94 15.86 o -22 2 1 4524.63 4636.42 105.20 o -20 2 1 231.54 215.62 14.78 o -18 2 1 32425.74 36544.20 650.24 o -16 2 1 1484.68 1443.81 36.68 o -14 2 1 2811.02 3078.04 57.32 o -12 2 1 5260.08 5075.97 100.19 o -10 2 1 6310.11 6349.62 132.69 o -8 2 1 4759.35 4186.31 80.32 o -6 2 1 842.12 666.75 15.21 o -4 2 1 14899.63 14740.22 293.80 o -2 2 1 525.99 519.16 11.81 o 0 2 1 4317.24 3913.11 70.16 o 2 2 1 966.36 855.69 14.03 o 4 2 1 8502.82 8092.30 123.80 o 6 2 1 68.44 76.91 3.63 o 8 2 1 293.33 253.23 10.56 o 10 2 1 200.43 199.00 6.50 o 12 2 1 4276.31 4391.43 72.51 o 14 2 1 1031.85 1015.34 20.52 o 16 2 1 153.39 166.12 9.49 o 18 2 1 8633.23 9200.67 144.12 o 20 2 1 3599.86 3842.30 71.39 o 22 2 1 6442.18 6745.83 125.45 o 24 2 1 313.82 290.42 14.87 o 26 2 1 666.33 591.72 25.90 o 28 2 1 6.30 11.63 9.32 o 30 2 1 812.64 705.58 34.07 o 32 2 1 9.33 23.38 18.02 o 34 2 1 102.82 122.38 15.45 o 36 2 1 58.59 45.84 30.70 o 38 2 1 39.15 56.87 37.37 o 40 2 1 36.20 31.58 24.85 o 42 2 1 19.57 25.87 24.86 o -41 3 1 40.82 40.19 35.14 o -39 3 1 4.05 -15.54 47.60 o -37 3 1 20.37 6.36 17.47 o -35 3 1 14.48 -2.02 37.06 o -33 3 1 21.17 -3.18 22.90 o -31 3 1 1359.25 1287.69 56.46 o -29 3 1 1182.41 1179.62 48.90 o -27 3 1 4849.72 4951.63 167.94 o -25 3 1 1629.50 1546.50 49.85 o -23 3 1 124.45 105.85 12.26 o -21 3 1 208.73 230.83 12.33 o -19 3 1 1380.66 1375.67 31.30 o -17 3 1 626.36 542.90 25.07 o -15 3 1 617.65 707.85 18.58 o -13 3 1 5.83 28.79 5.16 o -11 3 1 4740.54 4662.65 77.24 o -9 3 1 0.11 16.29 4.16 o -7 3 1 1672.48 1746.08 33.77 o -5 3 1 12168.16 13260.72 273.59 o -3 3 1 3960.55 4532.47 77.42 o -1 3 1 788.76 739.67 17.13 o 1 3 1 2643.35 2496.51 46.05 o 3 3 1 3273.12 3610.06 63.17 o 5 3 1 1.69 10.19 3.53 o 7 3 1 2358.88 2709.52 43.04 o 9 3 1 1374.28 1365.84 24.28 o 11 3 1 12183.06 12745.79 193.68 o 13 3 1 601.32 543.79 13.78 o 15 3 1 1000.89 986.87 20.85 o 17 3 1 458.67 454.07 12.69 o 19 3 1 840.82 802.39 20.56 o 21 3 1 571.62 597.16 21.66 o 23 3 1 261.26 246.38 16.05 o 25 3 1 1.42 14.69 7.19 o 27 3 1 2324.29 2377.41 73.84 o 29 3 1 192.21 177.75 13.40 o 31 3 1 346.04 285.17 30.85 o 33 3 1 8.72 11.96 12.22 o 35 3 1 276.33 192.97 20.82 o 37 3 1 225.77 163.54 35.55 o 39 3 1 0.06 -10.90 28.77 o 41 3 1 52.74 80.07 30.76 o -40 4 1 75.42 132.49 43.03 o -38 4 1 1467.44 1709.73 228.01 o -36 4 1 21.80 -9.31 60.78 o -34 4 1 299.55 280.10 53.40 o -32 4 1 95.30 114.72 30.27 o -30 4 1 26.11 17.12 24.08 o -28 4 1 241.19 218.42 21.89 o -26 4 1 36.90 30.22 20.35 o -24 4 1 920.82 919.27 31.75 o -22 4 1 401.76 424.02 18.76 o -20 4 1 984.93 1081.85 28.69 o -18 4 1 20.87 23.77 6.77 o -16 4 1 236.13 204.09 10.44 o -14 4 1 906.13 982.59 23.36 o -12 4 1 2014.71 2046.76 40.79 o -10 4 1 2159.48 2194.86 41.81 o -8 4 1 21.51 29.69 4.38 o -6 4 1 4578.75 5067.75 139.29 o -4 4 1 4779.03 5219.41 89.86 o -2 4 1 4266.01 4749.22 89.80 o 0 4 1 319.77 410.88 14.78 o 2 4 1 17736.32 20024.84 372.55 o 4 4 1 226.13 270.62 11.05 o 6 4 1 9859.86 10379.05 158.71 o 8 4 1 4649.51 4611.23 71.05 o 10 4 1 50.48 53.09 5.37 o 12 4 1 384.22 382.75 11.79 o 14 4 1 441.76 479.46 17.09 o 16 4 1 34.00 31.51 9.11 o 18 4 1 1097.50 1077.82 26.42 o 20 4 1 266.77 223.06 14.23 o 22 4 1 159.24 138.52 12.51 o 24 4 1 402.15 387.04 19.90 o 26 4 1 58.43 63.45 14.24 o 28 4 1 7.38 15.50 12.11 o 30 4 1 118.77 98.75 17.73 o 32 4 1 23.87 46.47 13.43 o 34 4 1 160.69 177.13 31.44 o 36 4 1 46.38 10.74 18.23 o 38 4 1 360.18 266.29 58.77 o -37 5 1 41.92 81.11 90.22 o -35 5 1 42.67 30.59 56.13 o -33 5 1 50.40 69.38 22.14 o -31 5 1 544.10 619.48 75.72 o -29 5 1 12.91 4.72 16.77 o -27 5 1 34.65 20.19 10.99 o -25 5 1 412.02 418.37 34.98 o -23 5 1 275.01 251.11 17.29 o -21 5 1 297.24 292.00 25.45 o -19 5 1 35.50 16.28 9.19 o -17 5 1 670.69 622.24 20.28 o -15 5 1 658.15 640.62 20.04 o -13 5 1 2538.11 2665.48 60.35 o -11 5 1 299.51 290.24 11.03 o -9 5 1 62.45 88.37 9.66 o -7 5 1 2346.99 2513.68 54.28 o -5 5 1 2029.73 2157.35 44.19 o -3 5 1 3165.88 3397.94 80.50 o -1 5 1 212.57 245.97 11.61 o 1 5 1 1318.04 1345.13 34.42 o 3 5 1 511.81 579.42 20.78 o 5 5 1 276.55 303.79 11.70 o 7 5 1 580.43 652.23 14.81 o 9 5 1 205.17 194.10 6.82 o 11 5 1 1525.86 1576.86 36.70 o 13 5 1 257.34 233.04 10.50 o 15 5 1 911.62 821.97 22.34 o 17 5 1 312.98 293.93 13.99 o 19 5 1 149.62 155.82 11.83 o 21 5 1 198.92 210.29 15.69 o 23 5 1 171.38 140.51 14.37 o 25 5 1 516.61 443.07 21.59 o 27 5 1 6.73 19.48 12.91 o 29 5 1 114.00 97.76 14.36 o 31 5 1 497.55 433.56 33.86 o 33 5 1 26.57 44.84 30.25 o 35 5 1 7.96 -3.47 24.04 o 37 5 1 8.17 37.87 27.67 o -34 6 1 27.25 19.45 36.50 o -32 6 1 143.06 127.24 48.98 o -30 6 1 151.60 153.92 48.00 o -28 6 1 312.76 368.23 40.49 o -26 6 1 312.27 277.88 29.77 o -24 6 1 62.57 73.22 25.89 o -22 6 1 1666.63 1922.67 118.00 o -20 6 1 207.00 210.59 16.25 o -18 6 1 590.34 435.84 18.53 o -16 6 1 96.29 59.79 10.97 o -14 6 1 3557.96 3564.73 93.68 o -12 6 1 1011.61 1041.76 33.86 o -10 6 1 172.01 179.83 8.80 o -8 6 1 2.39 1.91 4.38 o -6 6 1 859.13 887.16 25.32 o -4 6 1 176.16 149.24 14.40 o -2 6 1 110.79 116.21 12.63 o 0 6 1 12.07 11.25 6.21 o 2 6 1 80.44 75.35 6.57 o 4 6 1 1.35 -6.97 15.57 o 6 6 1 985.43 1045.99 31.95 o 8 6 1 290.49 272.98 13.08 o 10 6 1 335.29 330.48 15.77 o 12 6 1 0.80 3.39 5.71 o 14 6 1 97.86 53.82 10.34 o 16 6 1 1138.90 936.10 38.17 o 18 6 1 25.30 28.73 8.45 o 20 6 1 11.01 5.84 10.12 o 22 6 1 1432.70 1356.38 59.10 o 24 6 1 9.31 6.71 18.09 o 26 6 1 264.08 254.54 25.90 o 28 6 1 341.39 308.41 48.53 o 30 6 1 121.67 100.96 20.94 o 32 6 1 0.65 9.02 43.02 o 34 6 1 0.13 -6.41 27.33 o -29 7 1 0.03 4.42 22.58 o -27 7 1 5.05 15.17 30.51 o -25 7 1 218.15 280.38 50.51 o -23 7 1 609.90 526.48 44.31 o -21 7 1 40.48 20.20 16.31 o -19 7 1 143.58 114.53 21.40 o -17 7 1 235.92 141.79 23.44 o -15 7 1 444.05 431.97 24.39 o -13 7 1 364.12 356.66 22.93 o -11 7 1 26.84 17.01 5.57 o -9 7 1 264.18 215.77 18.78 o -7 7 1 206.11 139.61 74.16 o -5 7 1 368.72 341.27 83.73 o -3 7 1 241.34 182.80 41.99 o -1 7 1 277.22 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