#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/74/2017405.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_2017405_Fobs loop_ _publ_author_name 'Tutughamiarso, Maya' 'Bolte, Michael' 'Egert, Ernst' _publ_section_title ; New pseudopolymorphs of 5-fluorocytosine ; _journal_coeditor_code SK3347 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o574 _journal_page_last o578 _journal_volume 65 _journal_year 2009 _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 115.474 _cell_angle_gamma 90.000 _cell_length_a 14.7039 _cell_length_b 12.4546 _cell_length_c 13.7921 _exptl_crystal_F_000 1136.00 _reflns_d_resolution_high 0.8205 _[local]_cod_data_source_file sk3347IIIsup4.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' mt23-40 in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 675.16 _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 4 0 0 1568.03 1377.28 71.44 o 6 0 0 14052.71 14556.12 717.28 o 8 0 0 747.75 819.45 70.01 o 10 0 0 137.74 194.84 61.20 o 12 0 0 755.12 706.38 69.37 o 14 0 0 515.69 477.07 68.98 o 16 0 0 20.80 -7.34 75.93 o 3 1 0 2790.75 2412.84 68.38 o 5 1 0 23798.78 22654.97 1095.01 o 7 1 0 90.07 109.36 36.54 o 9 1 0 49.00 37.22 38.94 o 11 1 0 2.43 28.26 39.53 o 13 1 0 990.23 974.09 51.09 o 15 1 0 86.17 132.04 46.61 o 2 2 0 6540.30 5856.62 176.84 o 4 2 0 538.35 530.21 46.04 o 6 2 0 239.85 220.55 36.87 o 8 2 0 262.72 290.39 39.88 o 10 2 0 410.63 410.59 41.93 o 12 2 0 9.65 38.40 45.44 o 14 2 0 162.65 147.52 48.79 o 1 3 0 1149.68 925.88 58.96 o 3 3 0 753.23 676.56 47.39 o 5 3 0 1396.47 1112.88 48.76 o 7 3 0 1866.29 1929.54 49.46 o 9 3 0 3475.58 3596.79 91.86 o 11 3 0 8965.33 9021.70 304.53 o 13 3 0 662.11 727.96 46.83 o 15 3 0 210.83 190.65 46.33 o 0 4 0 12003.28 10935.14 337.84 o 2 4 0 9614.72 9273.08 413.62 o 4 4 0 330.48 345.36 45.49 o 6 4 0 12202.14 13013.99 252.04 o 8 4 0 267.42 301.26 38.16 o 10 4 0 456.36 404.98 36.51 o 12 4 0 3140.24 3054.04 67.52 o 14 4 0 135.46 142.44 49.00 o 1 5 0 13725.51 14184.71 439.62 o 3 5 0 2666.76 2868.98 128.18 o 5 5 0 269.83 281.95 41.14 o 7 5 0 3978.52 3864.54 157.61 o 9 5 0 1948.00 1995.51 70.38 o 11 5 0 161.79 168.84 41.52 o 13 5 0 233.79 199.42 42.33 o 15 5 0 0.14 21.20 52.98 o 0 6 0 233.85 255.98 55.97 o 2 6 0 2374.64 2403.95 137.33 o 4 6 0 34461.92 36837.26 522.63 o 6 6 0 236.65 245.87 38.25 o 8 6 0 130.37 102.70 39.58 o 10 6 0 2774.16 2790.24 56.45 o 12 6 0 22.81 67.92 47.41 o 14 6 0 18.02 38.89 49.74 o 1 7 0 313.65 375.17 40.63 o 3 7 0 407.37 555.16 42.83 o 5 7 0 37.74 39.76 40.62 o 7 7 0 1131.38 1064.64 68.86 o 9 7 0 11689.43 10864.19 643.02 o 11 7 0 1617.58 1671.50 56.90 o 13 7 0 3.11 45.60 45.74 o 0 8 0 2.19 11.79 49.14 o 2 8 0 231.47 240.18 38.19 o 4 8 0 70.62 70.67 43.85 o 6 8 0 171.90 207.19 49.13 o 8 8 0 88.19 70.50 41.78 o 10 8 0 619.86 624.62 57.17 o 12 8 0 17.74 24.95 46.29 o 1 9 0 320.36 326.64 40.82 o 3 9 0 950.69 941.00 48.73 o 5 9 0 435.46 451.34 48.20 o 7 9 0 2336.57 2025.63 99.53 o 9 9 0 61.59 45.48 44.35 o 11 9 0 100.06 71.16 53.80 o 0 10 0 1319.62 1373.50 74.24 o 2 10 0 18130.59 19071.73 557.27 o 4 10 0 666.11 787.06 53.57 o 6 10 0 79.83 82.03 46.69 o 8 10 0 988.20 865.62 47.68 o 10 10 0 485.15 395.72 55.03 o 12 10 0 62.25 45.06 58.16 o 1 11 0 20.59 16.57 41.63 o 3 11 0 8875.89 7605.58 436.13 o 5 11 0 57.46 15.87 46.45 o 7 11 0 2.14 -28.03 56.31 o 9 11 0 8.25 44.50 52.48 o 11 11 0 532.30 576.24 57.84 o 0 12 0 1624.84 1679.18 81.49 o 2 12 0 205.39 218.45 54.44 o 4 12 0 15.49 45.23 50.07 o 6 12 0 31.49 59.67 55.98 o 8 12 0 305.96 296.12 59.38 o 1 13 0 60.16 65.13 49.51 o 3 13 0 34.51 61.29 63.39 o 5 13 0 372.00 274.07 61.13 o 7 13 0 317.37 329.60 57.78 o 0 14 0 41.69 40.20 83.91 o 2 14 0 201.91 300.25 54.84 o 4 14 0 56.22 89.09 59.52 o 6 14 0 48.94 47.04 84.40 o 1 15 0 125.32 190.09 68.06 o -15 1 1 747.22 695.61 47.50 o -13 1 1 2238.28 2221.72 58.13 o -11 1 1 7.68 26.80 38.28 o -9 1 1 142.04 150.50 35.27 o -7 1 1 1580.52 1542.43 43.34 o -5 1 1 15298.59 14478.45 762.40 o -3 1 1 509.23 622.32 48.42 o 3 1 1 4111.85 3985.76 98.31 o 5 1 1 15470.80 15253.03 601.22 o 7 1 1 887.63 915.76 47.98 o 9 1 1 33.68 48.21 35.33 o 11 1 1 2.86 46.98 37.21 o 13 1 1 30.72 38.03 39.35 o 15 1 1 264.19 266.28 54.37 o -16 2 1 216.28 246.34 55.26 o -14 2 1 184.40 171.21 41.57 o -12 2 1 184.27 196.66 41.68 o -10 2 1 1259.26 1300.36 47.21 o -8 2 1 2885.14 3086.81 87.11 o -6 2 1 10082.95 10732.54 221.45 o -4 2 1 9726.85 8903.14 283.90 o -2 2 1 2112.70 2108.01 79.25 o 0 2 1 2902.27 2666.70 81.59 o 2 2 1 4938.27 4958.18 92.61 o 4 2 1 2839.00 2776.52 58.86 o 6 2 1 1299.88 1332.26 49.58 o 8 2 1 3445.84 3574.03 67.34 o 10 2 1 547.56 589.35 48.04 o 12 2 1 110.31 90.22 41.26 o 14 2 1 135.10 176.96 52.57 o -15 3 1 168.01 143.99 46.59 o -13 3 1 959.21 902.52 43.81 o -11 3 1 2441.48 2607.73 70.02 o -9 3 1 623.39 631.55 41.54 o -7 3 1 181.46 196.87 34.57 o -5 3 1 216.04 254.90 38.89 o -3 3 1 3795.82 3873.90 112.28 o -1 3 1 4849.80 4817.75 116.80 o 1 3 1 51.39 48.86 49.36 o 3 3 1 226.13 267.12 51.54 o 5 3 1 315.02 366.14 37.99 o 7 3 1 3482.21 3422.20 93.93 o 9 3 1 112.91 122.63 41.28 o 11 3 1 5408.73 5666.12 169.99 o 13 3 1 317.88 305.82 46.77 o 15 3 1 561.13 512.91 53.67 o -16 4 1 402.98 427.56 107.25 o -14 4 1 91.62 91.26 43.65 o -12 4 1 793.74 803.77 42.39 o -10 4 1 67.18 92.45 39.42 o -8 4 1 38.66 52.64 35.06 o -6 4 1 3513.62 3662.13 121.59 o -4 4 1 1316.69 1352.18 53.57 o -2 4 1 18559.80 17442.10 1270.66 o 0 4 1 8906.63 8430.35 119.64 o 2 4 1 163.74 135.34 40.10 o 4 4 1 544.68 616.53 48.71 o 6 4 1 6124.74 6687.03 169.19 o 8 4 1 896.89 919.40 44.63 o 10 4 1 179.11 194.21 39.07 o 12 4 1 2791.64 2824.18 87.37 o 14 4 1 147.91 172.85 47.53 o -15 5 1 77.71 60.11 48.15 o -13 5 1 78.65 105.23 45.53 o -11 5 1 795.82 834.60 45.87 o -9 5 1 4651.92 4787.31 170.59 o -7 5 1 1665.12 1590.38 50.37 o -5 5 1 1374.49 1410.61 96.92 o -3 5 1 1245.00 1529.70 98.02 o -1 5 1 1379.52 1471.85 52.52 o 1 5 1 9603.22 9517.70 179.34 o 3 5 1 3992.45 4405.51 96.80 o 5 5 1 1681.17 1551.38 108.27 o 7 5 1 198.78 224.57 37.44 o 9 5 1 1118.53 1136.82 68.51 o 11 5 1 2328.89 2234.82 165.15 o 13 5 1 73.67 62.40 44.63 o -14 6 1 183.71 196.23 45.29 o -12 6 1 10.43 35.04 43.53 o -10 6 1 270.81 339.63 42.28 o -8 6 1 208.51 230.26 43.57 o -6 6 1 4810.70 5271.93 109.54 o -4 6 1 3130.51 3470.38 168.23 o -2 6 1 331.61 326.13 46.87 o 0 6 1 410.72 406.09 43.25 o 2 6 1 488.84 471.51 42.49 o 4 6 1 8497.39 8815.36 230.17 o 6 6 1 188.19 264.31 42.33 o 8 6 1 153.75 156.94 42.66 o 10 6 1 1064.38 1039.99 45.33 o 12 6 1 48.08 65.88 42.10 o 14 6 1 25.74 66.64 47.70 o -13 7 1 49.23 44.30 45.34 o -11 7 1 1301.17 1337.77 76.38 o -9 7 1 4670.13 5062.46 161.97 o -7 7 1 793.87 774.25 56.11 o -5 7 1 583.15 633.37 43.47 o -3 7 1 21.14 6.55 41.26 o -1 7 1 149.03 186.63 40.97 o 1 7 1 91.15 173.04 42.96 o 3 7 1 734.14 771.32 40.90 o 5 7 1 1006.71 1025.24 46.22 o 7 7 1 679.10 701.74 52.64 o 9 7 1 6273.63 6366.82 333.56 o 11 7 1 577.21 582.45 55.37 o 13 7 1 100.00 78.57 53.60 o -14 8 1 60.10 61.12 57.67 o -12 8 1 165.56 218.04 55.96 o -10 8 1 1296.16 1142.87 49.57 o -8 8 1 376.55 338.49 50.32 o -6 8 1 1550.74 1628.71 76.16 o -4 8 1 8.90 -2.72 39.55 o -2 8 1 1819.39 1782.22 106.02 o 0 8 1 571.26 601.61 45.02 o 2 8 1 4.01 31.39 36.19 o 4 8 1 575.12 563.02 44.84 o 6 8 1 82.84 89.56 44.88 o 8 8 1 638.66 688.86 53.92 o 10 8 1 1541.23 1501.11 56.77 o 12 8 1 138.90 142.68 52.21 o -13 9 1 38.67 53.19 55.37 o -11 9 1 22.91 30.31 52.27 o -9 9 1 907.63 833.70 48.98 o -7 9 1 201.14 193.99 45.76 o -5 9 1 357.40 310.62 44.75 o -3 9 1 543.92 560.32 48.74 o -1 9 1 112.00 78.71 38.53 o 1 9 1 5.62 32.92 46.26 o 3 9 1 223.36 230.58 42.42 o 5 9 1 751.00 818.15 48.55 o 7 9 1 1106.89 1077.96 55.25 o 9 9 1 245.71 277.64 46.89 o 11 9 1 399.15 440.92 52.48 o -12 10 1 58.96 55.70 61.98 o -10 10 1 262.03 226.08 49.15 o -8 10 1 400.31 343.90 55.94 o -6 10 1 140.20 161.85 55.32 o -4 10 1 2572.66 2696.62 60.28 o -2 10 1 6885.20 6701.70 250.53 o 0 10 1 539.73 574.14 44.91 o 2 10 1 6866.76 7190.23 82.30 o 4 10 1 91.00 131.09 43.63 o 6 10 1 27.23 18.21 43.99 o 8 10 1 549.20 544.73 53.51 o 10 10 1 309.21 329.64 55.49 o -11 11 1 1492.85 1607.32 78.98 o -9 11 1 1.41 22.77 50.02 o -7 11 1 1079.95 1090.63 57.62 o -5 11 1 197.67 123.41 53.12 o -3 11 1 266.88 245.24 47.40 o -1 11 1 6.46 9.99 40.25 o 1 11 1 6.20 9.58 49.66 o 3 11 1 1.63 25.98 45.06 o 5 11 1 458.32 386.11 44.55 o 7 11 1 178.45 145.84 50.58 o 9 11 1 335.06 325.32 53.20 o -10 12 1 111.39 143.47 56.93 o -8 12 1 225.30 241.88 54.52 o -6 12 1 403.16 392.73 59.13 o -4 12 1 319.47 300.01 48.41 o -2 12 1 826.63 775.89 58.88 o 0 12 1 1443.41 1430.24 68.65 o 2 12 1 1566.82 1560.53 59.55 o 4 12 1 175.62 134.23 43.85 o 6 12 1 286.87 274.52 56.36 o 8 12 1 82.83 101.68 52.46 o -7 13 1 73.96 92.79 62.61 o -5 13 1 39.38 88.49 55.03 o -3 13 1 288.49 293.26 50.40 o -1 13 1 580.48 640.57 56.16 o 1 13 1 92.96 123.45 55.39 o 3 13 1 107.62 107.42 55.25 o 5 13 1 1238.92 983.63 81.76 o 7 13 1 29.69 69.67 56.65 o -6 14 1 6.11 9.08 64.49 o -4 14 1 68.51 88.88 59.10 o -2 14 1 727.42 755.32 61.41 o 0 14 1 985.88 1039.91 69.36 o 2 14 1 475.05 480.37 53.98 o 4 14 1 14.32 24.80 69.42 o -1 15 1 126.29 136.00 64.19 o 1 15 1 674.41 625.91 69.08 o -16 0 2 16.08 41.34 67.61 o -14 0 2 755.82 699.57 63.64 o -12 0 2 47.25 54.60 52.29 o -10 0 2 1634.20 1613.87 104.27 o -8 0 2 67.85 22.88 46.59 o -6 0 2 2742.96 2445.84 154.41 o -4 0 2 1170.98 1059.06 78.39 o -2 0 2 7285.70 6614.42 296.23 o 2 0 2 18698.19 17392.41 369.06 o 4 0 2 9202.78 8434.59 115.00 o 6 0 2 642.81 638.36 71.47 o 8 0 2 862.03 784.86 59.63 o 10 0 2 125.98 84.84 59.26 o 12 0 2 249.02 294.69 63.44 o 14 0 2 488.60 455.00 62.90 o -15 1 2 819.51 739.43 46.95 o -13 1 2 775.35 667.96 45.77 o -11 1 2 206.59 219.70 42.55 o -9 1 2 68.45 61.90 40.15 o -7 1 2 2750.69 2720.98 81.91 o -5 1 2 5362.45 4995.91 155.05 o -3 1 2 4571.94 4276.22 148.34 o -1 1 2 1057.96 882.87 121.65 o 1 1 2 339.07 332.12 52.46 o 3 1 2 3242.21 3139.52 88.12 o 5 1 2 359.88 333.01 40.18 o 7 1 2 2821.24 3002.71 97.95 o 9 1 2 288.73 294.85 39.55 o 11 1 2 4.06 -14.20 40.85 o 13 1 2 517.94 551.53 48.88 o 15 1 2 138.85 92.44 59.41 o -16 2 2 531.98 491.42 49.55 o -14 2 2 689.16 669.73 43.25 o -12 2 2 64.96 86.70 40.84 o -10 2 2 301.94 298.72 41.57 o -8 2 2 8567.52 9020.26 373.20 o -6 2 2 1810.47 1899.53 74.15 o -4 2 2 2306.11 2059.83 100.06 o -2 2 2 6548.05 6738.70 177.85 o 0 2 2 23964.38 21511.46 481.55 o 2 2 2 1205.10 1240.03 57.22 o 4 2 2 2033.52 1963.45 67.60 o 6 2 2 868.26 902.72 42.45 o 8 2 2 2750.06 2970.53 67.96 o 10 2 2 300.50 292.49 40.22 o 12 2 2 86.81 117.70 44.35 o 14 2 2 361.08 303.01 51.02 o -15 3 2 376.10 305.94 46.59 o -13 3 2 720.72 799.66 43.71 o -11 3 2 837.04 793.13 40.97 o -9 3 2 477.34 484.98 39.59 o -7 3 2 499.79 579.12 42.83 o -5 3 2 3860.05 4023.85 152.65 o -3 3 2 1976.64 1925.71 69.62 o -1 3 2 546.36 608.96 55.03 o 1 3 2 365.15 383.29 53.82 o 3 3 2 4862.85 4567.80 160.32 o 5 3 2 186.45 183.44 37.65 o 7 3 2 347.84 373.00 36.66 o 9 3 2 35.11 58.08 36.18 o 11 3 2 341.09 337.54 43.46 o 13 3 2 513.88 521.20 47.12 o -16 4 2 661.80 755.27 53.32 o -14 4 2 27.58 25.32 39.13 o -12 4 2 1039.59 1038.77 47.07 o -10 4 2 612.52 633.64 43.23 o -8 4 2 68.97 101.96 38.26 o -6 4 2 1067.62 1133.47 48.77 o -4 4 2 3051.66 3351.93 127.81 o -2 4 2 6490.38 6719.67 187.05 o 0 4 2 3075.09 3098.37 77.98 o 2 4 2 6568.16 6516.98 111.92 o 4 4 2 148.50 135.50 43.34 o 6 4 2 299.71 346.32 40.08 o 8 4 2 316.44 309.93 41.14 o 10 4 2 18.92 62.92 41.51 o 12 4 2 378.18 381.85 49.79 o 14 4 2 25.69 52.06 47.66 o -15 5 2 16.45 47.47 50.74 o -13 5 2 356.01 372.54 42.34 o -11 5 2 4828.90 4915.75 162.19 o -9 5 2 626.19 614.75 42.22 o -7 5 2 2261.60 1905.50 99.14 o -5 5 2 822.17 768.69 44.06 o -3 5 2 921.59 1059.84 54.10 o -1 5 2 8482.14 8715.50 202.86 o 1 5 2 4507.81 4775.25 89.81 o 3 5 2 560.42 593.86 46.52 o 5 5 2 662.14 759.91 47.25 o 7 5 2 2241.28 2182.30 54.88 o 9 5 2 550.42 563.17 41.23 o 11 5 2 1438.12 1465.51 54.14 o 13 5 2 132.88 161.14 46.93 o -14 6 2 352.59 347.72 48.20 o -12 6 2 45.86 102.69 43.88 o -10 6 2 654.48 707.08 43.62 o -8 6 2 105.80 108.76 37.75 o -6 6 2 5158.80 5998.15 340.69 o -4 6 2 2212.99 2449.52 158.48 o -2 6 2 1745.01 1796.68 103.75 o 0 6 2 50.96 53.59 41.80 o 2 6 2 834.59 806.96 58.32 o 4 6 2 4124.94 4513.29 80.68 o 6 6 2 793.91 942.13 45.10 o 8 6 2 335.90 292.33 44.25 o 10 6 2 932.91 854.26 54.33 o 12 6 2 32.03 37.27 49.53 o -15 7 2 0.87 5.44 52.41 o -13 7 2 241.67 243.87 46.40 o -11 7 2 371.92 402.69 44.43 o -9 7 2 483.87 521.42 51.36 o -7 7 2 887.97 929.27 48.56 o -5 7 2 1036.40 1052.56 68.13 o -3 7 2 595.44 556.59 49.42 o -1 7 2 761.11 749.23 49.13 o 1 7 2 134.99 123.92 44.95 o 3 7 2 161.45 174.33 43.19 o 5 7 2 1831.50 1889.65 86.15 o 7 7 2 154.29 149.60 46.92 o 9 7 2 291.02 279.83 50.86 o 11 7 2 349.16 363.23 51.36 o 13 7 2 270.64 275.13 55.56 o -14 8 2 292.98 309.66 54.20 o -12 8 2 739.02 756.17 50.15 o -10 8 2 1093.91 1034.40 50.24 o -8 8 2 51.07 39.61 41.65 o -6 8 2 178.69 184.99 44.38 o -4 8 2 1062.10 988.19 49.94 o -2 8 2 97.76 109.70 42.87 o 0 8 2 642.20 653.51 41.71 o 2 8 2 771.31 826.69 48.32 o 4 8 2 58.44 39.94 40.79 o 6 8 2 178.61 218.52 46.36 o 8 8 2 154.56 152.58 47.86 o 10 8 2 460.17 388.09 53.09 o 12 8 2 405.86 397.35 60.91 o -13 9 2 78.49 91.36 56.28 o -11 9 2 171.87 184.32 48.12 o -9 9 2 124.62 125.09 44.57 o -7 9 2 68.28 85.72 45.51 o -5 9 2 533.23 527.09 45.30 o -3 9 2 27.30 62.37 41.30 o -1 9 2 92.55 70.79 44.45 o 1 9 2 270.11 275.66 44.39 o 3 9 2 617.29 600.56 47.07 o 5 9 2 367.77 367.94 41.33 o 7 9 2 191.11 182.68 43.06 o 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