#------------------------------------------------------------------------------ #$Date: 2011-02-15 17:23:33 +0200 (Tue, 15 Feb 2011) $ #$Revision: 11387 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017923.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_2017923_Fobs loop_ _publ_author_name 'Tutughamiarso, Maya' 'Bolte, Michael' 'Wagner, Guido' 'Egert, Ernst' _publ_section_title ; Five pseudopolymorphs and a cocrystal of nitrofurantoin ; _journal_coeditor_code EG3064 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o18 _journal_page_last o25 _journal_volume 67 _journal_year 2011 _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 102.358 _cell_angle_gamma 90.000 _cell_length_a 16.1710 _cell_length_b 13.7985 _cell_length_c 10.3465 _exptl_crystal_F_000 1144.00 _reflns_d_resolution_high 0.8214 _[local]_cod_data_source_file eg3064Ibsup3.hkl _[local]_cod_data_source_block Ib #BEGIN Tags that were not found in dictionaries: _shelx_title ' mt47-9 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 211.86 _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 4 0 0 1035.02 1125.10 38.85 o 6 0 0 31593.88 24989.54 3962.79 o 8 0 0 2617.86 2756.00 278.62 o 10 0 0 1601.83 1229.95 124.38 o 12 0 0 3027.99 2986.12 97.89 o 14 0 0 211.23 241.95 44.09 o 16 0 0 875.58 850.27 31.60 o 18 0 0 129.02 142.52 23.81 o 3 1 0 17306.58 13098.41 1405.69 o 5 1 0 2927.86 2513.45 182.88 o 7 1 0 1669.12 1499.90 27.30 o 9 1 0 962.24 922.63 20.84 o 11 1 0 218.68 240.88 16.49 o 13 1 0 397.66 400.79 17.10 o 15 1 0 465.00 420.24 18.26 o 17 1 0 50.96 60.91 17.93 o 19 1 0 448.42 418.56 20.68 o 2 2 0 2.88 5.02 19.91 o 4 2 0 18312.79 15322.05 1510.64 o 6 2 0 5142.77 5242.04 72.30 o 8 2 0 1891.38 1906.97 44.54 o 10 2 0 252.04 280.81 16.09 o 12 2 0 231.65 215.90 14.60 o 14 2 0 18.02 19.99 13.46 o 16 2 0 7.08 3.52 16.24 o 18 2 0 600.64 598.47 26.35 o 1 3 0 11605.87 10319.97 181.97 o 3 3 0 16402.92 14917.67 958.20 o 5 3 0 233.71 228.78 16.25 o 7 3 0 1425.82 1371.20 80.47 o 9 3 0 1394.79 1299.59 62.59 o 11 3 0 21.71 29.31 14.18 o 13 3 0 0.57 9.65 15.41 o 15 3 0 171.50 172.91 16.66 o 17 3 0 347.92 323.00 18.72 o 0 4 0 1085.97 656.81 237.24 o 2 4 0 3673.06 3099.17 56.69 o 4 4 0 4688.49 4629.37 302.14 o 6 4 0 84.37 100.03 15.24 o 8 4 0 591.55 532.09 43.66 o 10 4 0 27.63 27.05 13.83 o 12 4 0 1.33 10.00 13.56 o 14 4 0 49.36 40.87 17.60 o 16 4 0 8.61 17.27 15.11 o 18 4 0 344.40 302.44 20.47 o 1 5 0 402.31 388.22 18.90 o 3 5 0 934.80 787.36 54.44 o 5 5 0 748.01 805.92 36.63 o 7 5 0 4020.50 3941.77 226.51 o 9 5 0 0.01 10.20 12.15 o 11 5 0 165.30 197.57 17.05 o 13 5 0 773.80 820.30 19.96 o 15 5 0 435.97 414.54 36.67 o 17 5 0 26.97 22.10 14.76 o 0 6 0 254.17 161.26 21.32 o 2 6 0 1280.31 1290.63 78.95 o 4 6 0 292.50 319.33 15.15 o 6 6 0 152.82 120.12 13.78 o 8 6 0 636.44 757.61 25.12 o 10 6 0 327.10 303.90 14.23 o 12 6 0 41.69 43.48 13.13 o 14 6 0 993.80 1030.71 49.35 o 16 6 0 115.71 117.99 15.38 o 1 7 0 5294.59 4673.39 636.48 o 3 7 0 353.97 360.62 14.63 o 5 7 0 7547.24 8040.96 248.23 o 7 7 0 5270.98 5116.07 183.39 o 9 7 0 73.03 65.08 12.06 o 11 7 0 90.81 83.00 13.40 o 13 7 0 173.47 176.09 13.67 o 15 7 0 63.54 70.28 14.89 o 17 7 0 1346.34 1361.06 83.04 o 0 8 0 2420.72 2289.39 98.19 o 2 8 0 9438.99 9275.78 328.79 o 4 8 0 269.79 289.72 17.52 o 6 8 0 4338.02 4204.98 344.77 o 8 8 0 600.70 666.01 15.27 o 10 8 0 35.14 42.09 12.67 o 12 8 0 12.92 19.89 12.14 o 14 8 0 16.95 24.93 14.34 o 16 8 0 1107.80 1038.20 41.24 o 1 9 0 1940.29 2082.61 140.19 o 3 9 0 2163.04 2427.16 56.84 o 5 9 0 94.89 78.30 12.11 o 7 9 0 154.21 121.98 12.36 o 9 9 0 1102.64 1111.58 65.32 o 11 9 0 534.51 562.96 29.33 o 13 9 0 1596.69 1444.15 96.92 o 15 9 0 5.26 12.26 15.99 o 0 10 0 22.42 22.49 15.01 o 2 10 0 1163.23 1235.00 21.63 o 4 10 0 318.53 376.35 13.12 o 6 10 0 1371.45 1453.10 31.18 o 8 10 0 183.13 248.31 21.54 o 10 10 0 88.76 100.75 12.00 o 12 10 0 720.88 772.53 23.86 o 14 10 0 616.42 694.07 18.82 o 1 11 0 8.67 37.45 11.21 o 3 11 0 538.74 529.10 16.92 o 5 11 0 8.66 20.35 11.40 o 7 11 0 96.07 104.27 11.58 o 9 11 0 264.89 285.27 15.12 o 11 11 0 122.97 141.07 12.03 o 13 11 0 155.76 158.27 13.85 o 0 12 0 354.67 350.94 16.97 o 2 12 0 25.65 17.41 11.15 o 4 12 0 250.69 210.22 20.90 o 6 12 0 276.54 313.26 13.69 o 8 12 0 370.78 370.85 13.94 o 10 12 0 7.34 12.73 11.95 o 12 12 0 16.42 31.97 12.65 o 1 13 0 3191.90 2618.66 172.47 o 3 13 0 66.39 49.29 11.93 o 5 13 0 57.43 82.72 11.84 o 7 13 0 768.93 831.44 30.46 o 9 13 0 599.02 576.76 30.26 o 11 13 0 601.27 601.71 21.91 o 0 14 0 749.35 675.79 66.34 o 2 14 0 1128.63 919.70 100.05 o 4 14 0 171.94 181.47 12.33 o 6 14 0 274.23 282.48 15.24 o 8 14 0 16.97 26.75 12.12 o 10 14 0 457.37 423.92 22.37 o 1 15 0 88.24 103.32 13.03 o 3 15 0 8.15 28.10 11.52 o 5 15 0 53.69 45.43 11.08 o 7 15 0 13.31 4.53 11.66 o 0 16 0 89.29 99.59 18.33 o 2 16 0 112.20 120.14 12.27 o 4 16 0 225.48 215.21 19.56 o -19 1 1 29.65 35.66 20.14 o -17 1 1 79.42 90.95 21.16 o -15 1 1 48.07 51.14 15.83 o -13 1 1 295.27 296.65 15.38 o -11 1 1 2090.74 1993.59 77.47 o -9 1 1 1728.51 1713.77 66.31 o -7 1 1 1763.46 1508.24 119.91 o -3 1 1 4800.40 4411.41 166.29 o 3 1 1 12009.88 10039.52 542.06 o 5 1 1 797.35 706.62 33.76 o 7 1 1 2858.54 2918.61 82.82 o 9 1 1 159.70 176.58 16.32 o 11 1 1 3637.48 3329.86 162.98 o 13 1 1 93.61 77.56 15.91 o 15 1 1 1016.48 944.43 21.19 o 17 1 1 578.92 543.55 20.19 o -18 2 1 20.43 25.17 18.06 o -16 2 1 618.01 676.86 31.00 o -14 2 1 430.09 426.68 16.82 o -12 2 1 15.02 19.37 13.27 o -10 2 1 2724.02 2823.97 110.88 o -8 2 1 7639.00 7227.55 247.38 o -6 2 1 5831.30 5372.87 239.59 o -4 2 1 44882.64 41758.03 786.59 o -2 2 1 24601.05 19555.17 1193.33 o 0 2 1 607.38 591.45 19.56 o 2 2 1 17623.35 13307.44 1381.32 o 4 2 1 1020.61 1076.19 27.78 o 6 2 1 4511.48 3797.60 346.12 o 8 2 1 3168.77 3061.84 69.69 o 10 2 1 403.22 407.12 16.76 o 12 2 1 295.40 310.04 17.06 o 14 2 1 0.24 -4.22 13.75 o 16 2 1 479.67 487.55 18.92 o 18 2 1 0.45 -12.89 21.82 o -19 3 1 75.93 79.35 21.46 o -17 3 1 72.91 81.44 18.99 o -15 3 1 3.17 10.48 14.68 o -13 3 1 212.06 183.64 16.35 o -11 3 1 2295.86 2309.06 149.94 o -9 3 1 3144.99 3206.88 76.10 o -7 3 1 6749.64 6652.81 146.32 o -5 3 1 2.48 7.80 13.70 o -3 3 1 3384.74 3536.38 47.27 o -1 3 1 26245.16 23910.80 639.08 o 1 3 1 418.16 340.13 22.57 o 3 3 1 4063.44 3425.06 75.11 o 5 3 1 920.26 989.22 58.29 o 7 3 1 2674.62 2510.02 74.70 o 9 3 1 148.61 180.42 14.41 o 11 3 1 2266.25 2333.04 110.92 o 13 3 1 833.11 943.92 28.31 o 15 3 1 121.13 101.53 15.73 o 17 3 1 4.19 12.19 17.34 o -18 4 1 174.70 173.36 18.51 o -16 4 1 663.80 726.34 28.21 o -14 4 1 45.71 51.49 14.91 o -12 4 1 86.81 82.42 15.53 o -10 4 1 55.80 66.04 13.35 o -8 4 1 1491.32 1464.31 84.48 o -6 4 1 1171.11 1202.43 25.09 o -4 4 1 55.75 54.52 14.22 o -2 4 1 1267.90 1542.26 52.06 o 0 4 1 2134.62 2120.13 34.12 o 2 4 1 11019.44 10261.16 254.64 o 4 4 1 4944.53 4452.53 474.76 o 6 4 1 1887.08 1734.74 66.90 o 8 4 1 154.47 135.53 12.98 o 10 4 1 99.85 77.27 14.80 o 12 4 1 1020.53 1098.83 36.45 o 14 4 1 190.11 196.58 16.61 o 16 4 1 131.40 130.34 17.88 o 18 4 1 68.05 61.74 18.20 o -17 5 1 48.43 61.65 14.65 o -15 5 1 1.01 6.54 14.25 o -13 5 1 811.76 830.27 41.70 o -11 5 1 42.21 37.00 14.31 o -9 5 1 4783.86 4179.07 290.77 o -7 5 1 1104.20 1094.62 47.75 o -5 5 1 532.56 559.45 17.90 o -3 5 1 4063.74 3898.13 119.15 o -1 5 1 3093.97 3163.19 73.39 o 1 5 1 2056.40 2169.56 63.82 o 3 5 1 43.22 68.45 12.60 o 5 5 1 323.81 285.28 14.81 o 7 5 1 216.20 212.66 12.66 o 9 5 1 876.16 886.01 29.31 o 11 5 1 26.85 39.04 14.21 o 13 5 1 630.59 630.03 21.30 o 15 5 1 9.13 9.38 15.63 o 17 5 1 147.60 145.42 16.52 o -18 6 1 9.39 29.42 15.65 o -16 6 1 29.38 27.52 14.42 o -14 6 1 10.42 13.70 14.61 o -12 6 1 6.09 14.17 13.21 o -10 6 1 964.30 975.06 19.04 o -8 6 1 58.72 46.16 11.74 o -6 6 1 2028.60 2087.21 158.96 o -4 6 1 143.65 138.52 17.02 o -2 6 1 1759.86 1607.50 56.99 o 0 6 1 10175.69 10580.31 99.00 o 2 6 1 569.23 611.22 15.61 o 4 6 1 252.12 235.55 14.06 o 6 6 1 3610.60 3486.48 179.63 o 8 6 1 478.46 525.80 18.75 o 10 6 1 933.40 991.07 21.46 o 12 6 1 108.79 134.68 14.83 o 14 6 1 716.95 810.75 24.93 o 16 6 1 6.52 7.30 15.38 o -17 7 1 3.38 2.95 15.32 o -15 7 1 37.74 41.02 13.76 o -13 7 1 0.71 0.36 11.75 o -11 7 1 912.06 947.60 34.06 o -9 7 1 29.96 26.85 10.95 o -7 7 1 1584.85 1546.68 108.41 o -5 7 1 1141.51 1271.73 36.44 o -3 7 1 1377.02 1466.87 21.60 o -1 7 1 61.48 76.34 12.37 o 1 7 1 1464.12 1617.51 100.33 o 3 7 1 3988.79 3825.95 419.48 o 5 7 1 234.26 280.02 13.67 o 7 7 1 6.51 16.47 12.47 o 9 7 1 1041.28 947.78 44.63 o 11 7 1 702.54 796.28 28.00 o 13 7 1 345.35 337.75 18.23 o 15 7 1 27.27 31.27 15.38 o 17 7 1 72.60 78.76 31.60 o -16 8 1 153.65 155.78 15.08 o -14 8 1 370.11 366.12 19.06 o -12 8 1 208.25 201.21 13.68 o -10 8 1 374.96 417.10 13.67 o -8 8 1 152.66 164.25 19.09 o -6 8 1 1328.83 1138.67 116.43 o -4 8 1 3141.84 3305.41 199.78 o -2 8 1 2896.10 3584.42 64.18 o 0 8 1 2360.28 1943.30 199.98 o 2 8 1 1708.57 1654.66 190.30 o 4 8 1 0.12 12.64 12.24 o 6 8 1 158.01 137.25 12.24 o 8 8 1 37.43 45.47 11.76 o 10 8 1 225.76 233.71 12.93 o 12 8 1 1211.03 1231.55 36.56 o 14 8 1 0.49 0.67 12.96 o 16 8 1 654.61 626.44 26.66 o -15 9 1 15.32 25.74 13.96 o -13 9 1 124.74 133.60 12.28 o -11 9 1 1.03 24.31 11.13 o -9 9 1 243.77 271.18 13.90 o -7 9 1 70.57 87.92 13.35 o -5 9 1 387.23 456.86 15.09 o -3 9 1 1785.27 1652.08 44.59 o -1 9 1 182.93 256.68 26.36 o 1 9 1 946.81 872.28 16.97 o 3 9 1 1027.00 1180.34 80.38 o 5 9 1 1633.06 1659.49 19.25 o 7 9 1 404.34 434.75 14.39 o 9 9 1 0.27 21.42 11.29 o 11 9 1 2412.52 2334.77 102.54 o 13 9 1 212.02 239.01 20.07 o 15 9 1 4.06 17.60 13.64 o -14 10 1 48.92 54.03 13.19 o -12 10 1 79.97 84.56 13.03 o -10 10 1 144.37 176.03 11.50 o -8 10 1 1388.99 1462.64 94.41 o -6 10 1 0.62 4.96 12.98 o -4 10 1 2118.65 2244.44 33.33 o -2 10 1 497.01 434.73 17.86 o 0 10 1 1088.31 958.43 47.14 o 2 10 1 264.32 174.63 16.22 o 4 10 1 2773.15 2425.19 279.42 o 6 10 1 684.60 768.25 15.28 o 8 10 1 300.24 301.40 13.39 o 10 10 1 373.73 374.40 13.13 o 12 10 1 493.83 494.89 16.44 o 14 10 1 10.39 27.61 13.26 o -13 11 1 81.71 101.27 14.13 o -11 11 1 229.78 272.10 14.66 o -9 11 1 151.29 141.57 12.98 o -7 11 1 492.63 516.30 34.71 o -5 11 1 166.74 176.99 13.12 o -3 11 1 154.09 140.24 11.72 o -1 11 1 632.80 538.26 26.72 o 1 11 1 1925.98 1820.27 120.27 o 3 11 1 823.55 782.89 16.04 o 5 11 1 909.67 801.59 58.82 o 7 11 1 263.77 260.96 14.04 o 9 11 1 2875.14 2827.45 120.62 o 11 11 1 156.11 183.95 13.55 o 13 11 1 44.26 57.62 12.72 o -12 12 1 42.12 48.84 13.16 o -10 12 1 32.25 25.78 12.02 o -8 12 1 94.02 86.18 11.90 o -6 12 1 572.79 601.23 13.34 o -4 12 1 2731.32 2394.62 205.40 o -2 12 1 477.01 515.34 31.80 o 0 12 1 315.90 249.17 17.49 o 2 12 1 582.11 560.47 29.50 o 4 12 1 12.23 7.98 10.65 o 6 12 1 3034.38 3134.02 74.01 o 8 12 1 3732.34 3763.15 209.71 o 10 12 1 111.64 104.08 11.79 o 12 12 1 0.84 13.86 12.58 o -11 13 1 687.42 720.07 27.53 o -9 13 1 42.93 53.18 12.10 o -7 13 1 307.17 287.44 15.48 o -5 13 1 47.06 42.67 11.70 o -3 13 1 828.54 761.04 38.59 o -1 13 1 196.92 146.49 12.56 o 1 13 1 6.29 6.18 10.82 o 3 13 1 0.05 16.31 11.13 o 5 13 1 92.80 60.70 12.54 o 7 13 1 40.50 45.95 13.11 o 9 13 1 8.05 19.71 12.26 o 11 13 1 28.73 32.37 12.34 o -10 14 1 2.06 16.40 12.71 o -8 14 1 114.88 121.39 13.22 o -6 14 1 698.59 665.82 23.16 o -4 14 1 71.42 56.76 10.88 o -2 14 1 414.75 394.82 15.16 o 0 14 1 5.75 11.01 11.13 o 2 14 1 141.71 158.03 11.92 o 4 14 1 3959.84 3801.77 93.93 o 6 14 1 244.56 249.52 13.69 o 8 14 1 49.67 24.24 11.70 o 10 14 1 18.73 28.74 16.38 o -7 15 1 181.69 183.89 13.78 o -5 15 1 19.07 23.45 11.88 o -3 15 1 0.63 10.33 12.84 o -1 15 1 3.85 8.87 10.97 o 1 15 1 648.57 636.88 21.46 o 3 15 1 372.68 306.87 20.23 o 5 15 1 360.09 325.91 28.60 o 7 15 1 57.82 61.91 12.25 o -4 16 1 12.75 35.64 11.08 o -2 16 1 60.17 83.86 11.86 o 0 16 1 7.85 5.07 11.09 o 2 16 1 8.66 6.91 12.04 o 4 16 1 6.76 16.99 11.54 o -18 0 2 72.66 72.07 24.02 o -16 0 2 345.30 343.31 29.26 o -14 0 2 3227.28 3099.60 240.28 o -12 0 2 2538.66 2464.75 181.40 o -10 0 2 18467.66 17927.83 299.13 o -8 0 2 6322.41 6252.36 283.38 o -6 0 2 785.29 848.48 30.64 o -4 0 2 12996.08 12495.72 111.58 o -2 0 2 9336.29 7240.54 565.18 o 0 0 2 1936.87 1756.69 94.33 o 2 0 2 2629.32 2270.05 311.42 o 4 0 2 409.51 418.84 37.25 o 6 0 2 13948.73 13586.60 93.67 o 8 0 2 1794.42 1736.42 63.41 o 10 0 2 9833.01 9499.91 473.13 o 12 0 2 71.42 60.28 22.19 o 14 0 2 397.48 402.08 24.04 o 16 0 2 338.20 307.53 25.48 o 18 0 2 482.46 463.85 28.45 o -19 1 2 462.68 421.67 20.91 o -17 1 2 302.21 291.86 21.04 o -15 1 2 146.03 153.84 15.21 o -13 1 2 182.58 170.64 13.22 o -11 1 2 3201.89 2933.91 123.36 o -9 1 2 13258.51 13087.53 494.00 o -7 1 2 1526.98 1397.64 54.96 o -5 1 2 10771.52 10351.41 90.10 o -3 1 2 12482.65 11071.31 285.75 o -1 1 2 655.56 602.72 22.91 o 1 1 2 26699.67 20190.15 1931.34 o 3 1 2 260.49 307.87 17.11 o 5 1 2 14287.99 12611.64 529.22 o 7 1 2 151.12 157.34 12.95 o 9 1 2 4622.22 3920.75 232.22 o 11 1 2 1405.43 1456.39 61.11 o 13 1 2 332.20 360.01 20.96 o 15 1 2 5.91 11.16 15.32 o 17 1 2 323.29 280.92 18.49 o -18 2 2 0.15 1.10 15.82 o -16 2 2 40.52 45.70 14.21 o -14 2 2 91.76 89.79 13.15 o -12 2 2 238.15 245.46 14.20 o -10 2 2 26764.96 26200.71 780.09 o -8 2 2 16.18 32.24 12.78 o -6 2 2 8.67 22.48 15.16 o -4 2 2 12614.59 11721.76 331.03 o -2 2 2 13352.67 11502.14 498.17 o 0 2 2 1924.22 1504.42 97.49 o 2 2 2 1363.06 1429.63 32.62 o 4 2 2 446.29 482.13 35.25 o 6 2 2 512.09 602.84 19.78 o 8 2 2 20.60 36.73 12.42 o 10 2 2 241.95 236.22 16.81 o 12 2 2 2202.86 1999.31 93.36 o 14 2 2 0.01 12.05 13.00 o 16 2 2 308.78 273.42 20.97 o 18 2 2 7.40 30.21 24.27 o -19 3 2 3.13 3.86 16.63 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