#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/94/2219434.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_2219434_Fobs loop_ _publ_author_name 'Fun, Hoong-Kun' 'Chantrapromma, Suchada' 'Jana, Subrata' 'Chakrabarty, Rinku' 'Goswami, Shyamaprosad' _publ_section_title ; A second monoclinic polymorph of 2-amino-4,6-dichloropyrimidine ; _journal_coeditor_code SJ2524 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1659 _journal_page_last o1660 _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 102.193 _cell_angle_gamma 90.000 _cell_length_a 32.0603 _cell_length_b 3.8045 _cell_length_c 21.3020 _exptl_crystal_F_000 1312.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file sj2524Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' spgfun25m in C2/c (R.T.)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 377.86 _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 2 0 0 0.34 3.11 4.00 o 4 0 0 470.75 471.50 39.33 o 6 0 0 211.28 183.49 21.95 o 8 0 0 3736.50 2930.03 108.56 o 10 0 0 834.29 886.26 35.67 o 12 0 0 43028.29 42948.41 872.46 o 14 0 0 383.41 420.10 26.18 o 16 0 0 4299.08 4497.83 107.15 o 18 0 0 419.28 441.37 40.22 o 20 0 0 60.97 48.62 17.03 o 22 0 0 1438.99 1423.34 89.29 o 24 0 0 15888.29 15478.70 317.10 o 26 0 0 1550.83 1677.73 65.88 o 28 0 0 165.81 145.56 117.77 o 30 0 0 1380.22 1400.65 104.87 o 32 0 0 2445.50 2492.89 142.27 o 34 0 0 1870.65 2165.22 140.86 o 36 0 0 1845.25 1696.17 307.47 o 38 0 0 191.37 196.99 62.42 o 40 0 0 1506.02 1559.41 137.09 o 1 1 0 183.39 213.86 13.74 o 3 1 0 3635.92 3562.18 63.16 o 5 1 0 43019.07 41920.70 559.70 o 7 1 0 18320.91 16977.78 276.10 o 9 1 0 17397.37 17246.12 302.92 o 11 1 0 935.84 993.11 102.55 o 13 1 0 3815.63 3473.26 86.42 o 15 1 0 16825.92 17167.33 324.26 o 17 1 0 31047.43 30176.82 511.42 o 19 1 0 6811.21 7013.03 133.62 o 21 1 0 602.17 576.62 34.27 o 23 1 0 53.17 75.00 23.29 o 25 1 0 6653.68 6507.27 144.95 o 27 1 0 2684.89 2831.95 90.38 o 29 1 0 5441.83 5722.01 138.54 o 31 1 0 9.43 81.19 36.78 o 33 1 0 175.38 131.13 46.93 o 35 1 0 53.60 29.55 51.42 o 37 1 0 78.48 96.30 57.73 o 39 1 0 234.40 203.44 64.22 o 0 2 0 47177.83 46005.90 831.43 o 2 2 0 165.76 182.22 19.87 o 4 2 0 534.93 492.56 27.36 o 6 2 0 384.45 399.88 25.40 o 8 2 0 1565.45 1683.39 47.56 o 10 2 0 132.93 161.89 19.74 o 12 2 0 32342.47 31112.12 580.24 o 14 2 0 866.42 959.38 58.31 o 16 2 0 4889.12 4680.77 168.22 o 18 2 0 270.09 192.34 59.28 o 20 2 0 185.80 180.67 36.02 o 22 2 0 4877.46 4935.40 151.91 o 24 2 0 2468.44 2387.51 129.76 o 26 2 0 41.19 43.62 34.89 o 28 2 0 465.96 338.35 67.12 o 30 2 0 28.58 64.70 48.96 o 32 2 0 826.30 700.07 82.10 o 34 2 0 1266.18 1377.13 103.22 o 36 2 0 802.61 739.30 75.37 o 1 3 0 262.75 204.90 32.94 o 3 3 0 27.39 51.85 21.93 o 5 3 0 2873.77 3023.45 76.18 o 7 3 0 1365.75 1401.09 53.29 o 9 3 0 236.09 284.51 50.76 o 11 3 0 187.56 73.98 63.56 o 13 3 0 1755.14 1740.99 98.71 o 15 3 0 1855.82 1783.11 118.93 o 17 3 0 5228.92 5218.47 194.81 o 19 3 0 22.74 26.53 50.53 o 21 3 0 94.01 95.97 43.32 o 23 3 0 3.01 79.19 47.62 o 25 3 0 223.19 212.98 54.93 o 27 3 0 170.76 199.07 59.36 o 29 3 0 1361.42 1755.35 154.98 o 31 3 0 47.83 50.04 73.65 o 0 4 0 3725.21 3799.76 163.63 o 2 4 0 42.59 24.29 31.13 o 4 4 0 225.74 285.88 39.54 o 6 4 0 170.06 198.57 51.48 o 8 4 0 144.06 98.22 49.70 o 10 4 0 22.07 55.72 75.05 o 12 4 0 1267.04 1341.95 198.73 o 14 4 0 22.26 54.22 67.44 o 16 4 0 52.11 3.31 66.04 o 18 4 0 0.23 47.65 70.07 o 20 4 0 6.19 7.56 68.16 o 22 4 0 6.55 77.43 76.90 o -39 1 1 17.37 68.15 56.54 o -37 1 1 78.61 120.35 57.71 o -35 1 1 204.13 203.17 77.71 o -33 1 1 15.05 41.36 36.07 o -31 1 1 11.14 32.55 33.17 o -29 1 1 40.92 29.79 31.05 o -27 1 1 0.40 -12.44 24.36 o -25 1 1 2672.91 2785.02 84.20 o -23 1 1 0.13 46.07 21.62 o -21 1 1 2.87 -2.50 14.84 o -19 1 1 703.53 669.25 37.73 o -17 1 1 135.78 128.32 21.71 o -15 1 1 3597.15 3733.43 85.85 o -13 1 1 2449.56 2450.18 62.22 o -11 1 1 2377.11 2612.42 74.76 o -9 1 1 864.12 916.71 37.57 o -7 1 1 4325.58 4328.23 73.81 o -5 1 1 2124.86 2053.15 44.78 o -3 1 1 37454.06 35345.59 497.28 o -1 1 1 25832.04 24794.60 352.81 o 1 1 1 743.21 850.34 24.48 o 3 1 1 11909.04 12152.82 188.42 o 5 1 1 20272.89 19603.23 312.69 o 7 1 1 1471.95 1437.34 45.03 o 9 1 1 5376.63 5361.61 129.99 o 11 1 1 691.49 699.16 35.00 o 13 1 1 242.38 330.60 26.65 o 15 1 1 261.85 257.98 26.60 o 17 1 1 248.33 256.16 27.55 o 19 1 1 960.15 1036.52 64.82 o 21 1 1 14.52 38.60 18.85 o 23 1 1 270.05 214.20 29.51 o 25 1 1 441.50 407.37 38.52 o 27 1 1 469.38 522.67 63.06 o 29 1 1 758.64 885.22 92.94 o 31 1 1 130.75 134.75 36.88 o 33 1 1 11.77 -26.35 39.93 o 35 1 1 3.61 57.36 49.85 o 37 1 1 82.28 80.78 58.03 o 39 1 1 3.36 56.35 60.57 o -36 2 1 41.86 74.67 48.86 o -34 2 1 53.79 48.48 45.66 o -32 2 1 80.60 106.27 52.69 o -30 2 1 576.87 573.64 68.62 o -28 2 1 761.85 726.96 68.13 o -26 2 1 1178.72 1179.94 79.42 o -24 2 1 41.81 -0.48 31.45 o -22 2 1 85.03 89.76 35.61 o -20 2 1 2503.68 2515.90 113.32 o -18 2 1 290.51 202.69 35.54 o -16 2 1 392.81 392.59 49.74 o -14 2 1 2073.58 1982.28 83.88 o -12 2 1 978.77 1047.14 61.25 o -10 2 1 88.61 97.26 20.84 o -8 2 1 14.40 32.84 13.10 o -6 2 1 319.83 305.11 22.44 o -4 2 1 2813.85 3021.63 65.34 o -2 2 1 532.25 450.42 26.04 o 0 2 1 94.30 90.08 17.03 o 2 2 1 3368.35 3246.03 89.35 o 4 2 1 467.96 473.84 23.96 o 6 2 1 3148.00 3144.38 66.12 o 8 2 1 597.56 661.59 34.36 o 10 2 1 6371.89 6472.29 114.47 o 12 2 1 6.63 -3.91 15.29 o 14 2 1 284.08 296.88 40.57 o 16 2 1 1.70 -18.13 53.50 o 18 2 1 27.68 31.31 31.14 o 20 2 1 46.51 20.83 33.08 o 22 2 1 515.74 475.08 60.20 o 24 2 1 579.77 513.92 57.08 o 26 2 1 346.88 298.50 51.97 o 28 2 1 323.37 328.26 54.22 o 30 2 1 346.04 388.35 71.56 o 32 2 1 49.24 69.43 49.99 o 34 2 1 397.04 303.58 56.80 o 36 2 1 70.50 86.21 55.90 o -31 3 1 159.10 110.23 78.07 o -29 3 1 31.43 161.41 73.88 o -27 3 1 6.10 54.54 67.80 o -25 3 1 457.84 448.58 90.02 o -23 3 1 8.03 12.26 43.21 o -21 3 1 144.79 117.67 63.33 o -19 3 1 15.08 -19.67 40.20 o -17 3 1 413.71 327.71 66.63 o -15 3 1 365.83 293.93 99.13 o -13 3 1 44.36 54.60 34.80 o -11 3 1 805.75 790.42 99.28 o -9 3 1 1550.40 1612.66 61.91 o -7 3 1 1766.28 2013.82 63.06 o -5 3 1 880.69 980.25 48.09 o -3 3 1 1747.96 1789.01 56.78 o -1 3 1 143.65 127.69 23.41 o 1 3 1 374.06 377.91 30.82 o 3 3 1 550.56 560.45 37.29 o 5 3 1 508.14 547.87 38.22 o 7 3 1 58.41 33.43 25.73 o 9 3 1 356.37 477.55 51.94 o 11 3 1 273.13 321.99 50.78 o 13 3 1 1069.19 1172.60 146.37 o 15 3 1 2818.08 2992.86 131.41 o 17 3 1 259.05 338.67 55.94 o 19 3 1 30.02 -23.22 46.69 o 21 3 1 1697.34 1633.32 99.00 o 23 3 1 37.65 85.10 49.44 o 25 3 1 5.72 -15.24 46.70 o 27 3 1 1022.73 940.79 91.66 o 29 3 1 18.59 -69.56 54.82 o 31 3 1 181.20 105.15 63.31 o -24 4 1 41.33 102.88 77.70 o -22 4 1 3.96 65.24 73.11 o -20 4 1 90.66 197.55 87.12 o -18 4 1 10.76 63.28 78.11 o -16 4 1 106.78 181.34 81.12 o -14 4 1 617.27 617.73 102.44 o -12 4 1 59.26 21.01 90.07 o -10 4 1 28.88 89.01 55.32 o -8 4 1 156.40 141.21 52.76 o -6 4 1 452.44 465.60 83.17 o -4 4 1 7.19 25.99 35.60 o -2 4 1 231.43 306.46 42.10 o 0 4 1 4.51 43.03 30.63 o 2 4 1 1059.78 1112.32 75.04 o 4 4 1 175.51 206.16 43.30 o 6 4 1 96.00 83.48 38.93 o 8 4 1 37.87 44.32 51.50 o 10 4 1 566.94 346.79 82.07 o 12 4 1 28.03 36.98 66.61 o 14 4 1 169.06 20.77 71.08 o 16 4 1 201.96 99.87 75.52 o 18 4 1 9.37 -32.99 65.48 o 20 4 1 1.09 74.46 72.63 o 22 4 1 157.96 97.05 76.55 o -40 0 2 587.92 706.90 189.20 o -38 0 2 391.71 331.87 72.46 o -36 0 2 1130.06 1148.55 179.76 o -34 0 2 658.58 714.77 87.58 o -32 0 2 8745.36 8744.26 326.36 o -30 0 2 29.36 95.07 44.84 o -28 0 2 7014.43 6539.95 250.65 o -26 0 2 717.67 764.38 74.60 o -24 0 2 2817.75 2759.75 82.51 o -22 0 2 7742.71 7451.06 166.80 o -20 0 2 19602.34 19073.62 375.26 o -18 0 2 254.50 181.48 38.38 o -16 0 2 8494.40 8491.96 193.77 o -14 0 2 1450.91 1406.13 45.34 o -12 0 2 3839.24 3700.20 86.65 o -10 0 2 2422.70 2364.86 50.91 o -8 0 2 239.26 331.46 31.16 o -6 0 2 509.66 509.79 28.64 o -4 0 2 6598.62 6785.82 209.77 o -2 0 2 1029.88 1030.96 40.75 o 0 0 2 86.56 39.65 10.44 o 2 0 2 367.40 328.92 15.41 o 4 0 2 30599.14 28210.78 684.48 o 6 0 2 3182.19 3117.82 154.79 o 8 0 2 97208.23 89872.39 2139.66 o 10 0 2 1978.69 1872.68 95.63 o 12 0 2 142777.30 140014.97 2852.34 o 14 0 2 857.99 949.17 48.22 o 16 0 2 25846.76 28767.62 611.96 o 18 0 2 848.42 868.75 61.91 o 20 0 2 13474.66 13545.82 312.02 o 22 0 2 174.69 167.01 27.14 o 24 0 2 16547.13 17785.04 334.23 o 26 0 2 150.88 240.42 56.87 o 28 0 2 414.30 386.38 81.59 o 30 0 2 159.87 173.69 51.08 o 32 0 2 437.33 401.11 118.98 o 34 0 2 32.68 4.53 121.56 o 36 0 2 4043.87 4336.13 212.32 o 38 0 2 569.41 459.77 84.83 o -39 1 2 376.85 347.80 114.40 o -37 1 2 3448.14 3393.37 279.56 o -35 1 2 301.19 115.60 124.90 o -33 1 2 1223.33 1120.77 98.53 o -31 1 2 1.25 36.65 35.23 o -29 1 2 206.66 229.00 38.12 o -27 1 2 1948.02 2068.46 103.57 o -25 1 2 8334.96 8284.39 184.37 o -23 1 2 1481.46 1628.21 98.91 o -21 1 2 12730.37 12564.84 234.56 o -19 1 2 2140.23 2329.39 75.79 o -17 1 2 13471.00 13624.33 245.27 o -15 1 2 4233.52 4037.78 89.95 o -13 1 2 891.87 855.35 29.18 o -11 1 2 175.44 165.78 18.82 o -9 1 2 2193.28 2089.03 47.86 o -7 1 2 8180.01 7538.35 112.55 o -5 1 2 91525.52 89533.91 1218.85 o -3 1 2 96684.91 98626.18 1267.63 o -1 1 2 1157.97 1265.23 32.61 o 1 1 2 51765.20 51924.68 672.86 o 3 1 2 48981.30 49731.97 765.52 o 5 1 2 410.03 327.72 24.20 o 7 1 2 10379.73 10609.80 206.52 o 9 1 2 5657.61 5379.88 116.36 o 11 1 2 1883.49 1864.09 66.50 o 13 1 2 4016.02 3725.33 116.12 o 15 1 2 3869.08 3851.98 108.67 o 17 1 2 9974.36 10082.55 222.42 o 19 1 2 3370.13 2993.85 86.07 o 21 1 2 88.23 52.62 29.20 o 23 1 2 2451.87 2480.63 83.87 o 25 1 2 5546.65 5241.54 126.15 o 27 1 2 21.05 39.86 28.84 o 29 1 2 6113.96 6408.87 190.63 o 31 1 2 1013.43 1135.78 68.97 o 33 1 2 8.99 94.59 44.15 o 35 1 2 845.82 901.57 134.11 o 37 1 2 1811.13 1932.56 133.66 o 39 1 2 108.53 109.31 86.28 o -36 2 2 469.64 376.12 63.44 o -34 2 2 503.20 459.23 75.68 o -32 2 2 2682.16 2908.78 143.24 o -30 2 2 84.63 61.91 45.80 o -28 2 2 213.20 250.59 53.35 o -26 2 2 2.34 45.18 35.83 o -24 2 2 5.13 29.53 33.26 o -22 2 2 2341.43 2338.53 144.63 o -20 2 2 14589.76 14154.63 302.64 o -18 2 2 215.49 197.68 33.72 o -16 2 2 57.33 52.80 24.55 o -14 2 2 27.73 30.94 14.57 o -12 2 2 14.64 31.95 15.29 o -10 2 2 6250.57 6263.39 107.92 o -8 2 2 4.81 -4.87 11.47 o -6 2 2 8667.03 8716.14 131.65 o -4 2 2 18863.78 18175.81 247.77 o -2 2 2 117.25 111.63 15.69 o 0 2 2 11437.82 11246.61 163.50 o 2 2 2 540.61 590.73 28.19 o 4 2 2 3024.37 3080.16 62.42 o 6 2 2 1865.38 1914.39 61.47 o 8 2 2 9078.32 8709.35 140.83 o 10 2 2 551.46 539.93 29.62 o 12 2 2 14520.61 14420.98 269.92 o 14 2 2 45.47 70.17 22.57 o 16 2 2 343.11 264.49 53.77 o 18 2 2 882.37 1004.49 90.32 o 20 2 2 5347.05 5176.12 184.84 o 22 2 2 427.64 373.65 55.73 o 24 2 2 7893.10 8546.62 299.84 o 26 2 2 1734.37 1601.21 94.26 o 28 2 2 99.80 33.34 42.98 o 30 2 2 77.82 92.90 48.17 o 32 2 2 12.17 27.82 52.55 o 34 2 2 70.51 134.89 50.40 o 36 2 2 619.29 642.89 86.34 o -31 3 2 68.97 29.18 73.22 o -29 3 2 28.99 108.11 72.10 o -27 3 2 450.84 191.60 128.47 o -25 3 2 398.85 331.61 80.84 o -23 3 2 9.83 -3.17 53.35 o -21 3 2 1194.18 1154.19 137.18 o -19 3 2 0.32 -23.49 43.37 o -17 3 2 576.58 584.56 84.22 o -15 3 2 2989.66 2929.90 142.10 o -13 3 2 16.27 7.31 41.31 o -11 3 2 405.07 406.19 56.01 o -9 3 2 4043.48 4142.62 91.63 o -7 3 2 120.96 125.61 25.05 o -5 3 2 3039.38 3051.19 72.82 o -3 3 2 3810.05 3865.41 83.69 o -1 3 2 231.34 274.64 43.33 o 1 3 2 475.69 501.80 51.93 o 3 3 2 1854.55 2022.94 74.91 o 5 3 2 98.99 81.62 26.68 o 7 3 2 2934.71 2865.90 82.66 o 9 3 2 910.24 872.57 85.57 o 11 3 2 293.38 263.90 49.82 o 13 3 2 237.96 213.00 47.70 o 15 3 2 810.68 808.98 74.13 o 17 3 2 1709.10 1680.90 216.28 o 19 3 2 460.56 447.36 76.01 o 21 3 2 113.71 86.29 74.01 o 23 3 2 641.99 697.34 88.08 o 25 3 2 624.97 558.21 78.21 o 27 3 2 225.72 192.53 63.35 o 29 3 2 413.76 363.03 71.78 o 31 3 2 134.64 151.67 68.36 o -24 4 2 39.98 109.13 83.66 o -22 4 2 204.27 207.43 83.14 o -20 4 2 222.28 239.72 87.49 o -18 4 2 52.35 0.18 69.88 o -16 4 2 20.08 57.06 65.33 o -14 4 2 6.90 40.35 64.78 o -12 4 2 41.78 24.02 63.28 o -10 4 2 46.00 55.39 54.40 o -8 4 2 177.05 142.27 55.88 o -6 4 2 15.07 7.99 45.57 o -4 4 2 116.58 112.71 43.92 o -2 4 2 42.84 43.99 39.63 o 0 4 2 319.04 323.53 46.57 o 2 4 2 76.48 77.87 35.04 o 4 4 2 20.74 27.42 38.65 o 6 4 2 275.28 250.38 52.87 o 8 4 2 185.73 154.24 52.65 o 10 4 2 107.62 189.08 85.87 o 12 4 2 3252.23 3373.03 197.11 o 14 4 2 10.49 50.36 70.90 o 16 4 2 40.88 119.88 74.94 o 18 4 2 11.57 -7.75 70.69 o 20 4 2 0.12 3.50 68.67 o 22 4 2 2.95 160.17 91.31 o -39 1 3 4.53 90.88 61.40 o -37 1 3 53.34 46.23 56.79 o -35 1 3 80.39 40.76 49.16 o -33 1 3 0.06 -0.44 36.38 o -31 1 3 1668.42 1811.86 86.48 o -29 1 3 2465.20 2625.91 105.83 o -27 1 3 1771.24 1843.15 94.60 o -25 1 3 71.84 51.71 27.97 o -23 1 3 1752.73 1762.39 67.12 o -21 1 3 1205.83 1212.71 63.14 o -19 1 3 28.87 18.12 12.06 o -17 1 3 20.32 17.10 11.60 o -15 1 3 21.21 23.62 20.42 o -13 1 3 4300.63 4508.48 84.02 o -11 1 3 49.37 64.80 14.03 o -9 1 3 1236.34 1293.24 35.10 o -7 1 3 8244.77 8205.97 117.34 o -5 1 3 2849.93 2754.65 51.70 o -3 1 3 1607.50 1684.26 43.48 o -1 1 3 3608.46 3549.72 63.52 o 1 1 3 38487.66 38253.98 577.38 o 3 1 3 8.73 10.16 12.41 o 5 1 3 1859.93 1887.85 56.30 o 7 1 3 797.65 811.30 49.41 o 9 1 3 2446.20 2821.53 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