#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:52:58 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181112 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/92/2219227.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_2219227_Fobs loop_ _publ_author_name 'Fun, Hoong-Kun' 'Kia, Reza' _publ_section_title ; 2-[2-Chloro-5-(trifluoromethyl)phenyl]hexahydropyrimidine monohydrate ; _journal_coeditor_code AT2619 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1840 _journal_page_last o1841 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.010 _cell_angle_gamma 90.000 _cell_length_a 7.0745 _cell_length_b 18.6119 _cell_length_c 19.0631 _exptl_crystal_F_000 1168.00 _reflns_d_resolution_high 0.7089 _cod_data_source_file at2619Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cfpn_0m in P2(1)/c (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 303.28 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 51.77 -9.45 9.45 o 2 0 0 91976.80 91940.75 1326.64 o 3 0 0 61.58 57.14 15.22 o 4 0 0 1443.22 1540.73 42.02 o 5 0 0 137.65 169.45 16.07 o 6 0 0 8578.54 8632.92 195.38 o 7 0 0 13.78 19.50 19.34 o 8 0 0 6060.79 5738.35 161.91 o 9 0 0 0.10 43.47 47.23 o 1 1 0 64.60 59.48 3.92 o 2 1 0 73735.41 74073.15 763.56 o 3 1 0 136.97 154.48 10.47 o 4 1 0 21814.99 22104.41 245.86 o 5 1 0 82.57 90.77 13.25 o 6 1 0 10831.79 10402.22 159.56 o 7 1 0 1.00 9.74 12.80 o 8 1 0 99.65 83.92 19.79 o 9 1 0 14.33 18.80 24.50 o 0 2 0 5412.20 5351.56 85.01 o 1 2 0 77.55 73.94 4.59 o 2 2 0 5217.29 5832.31 60.12 o 3 2 0 991.51 921.08 22.88 o 4 2 0 48.15 55.99 8.64 o 5 2 0 25.15 41.19 8.87 o 6 2 0 1478.45 1487.58 45.95 o 7 2 0 362.89 352.16 28.24 o 8 2 0 1541.05 1486.59 57.35 o 9 2 0 0.52 27.68 22.07 o 1 3 0 1759.12 1727.80 23.25 o 2 3 0 3380.37 3636.02 54.62 o 3 3 0 1597.45 1684.82 29.85 o 4 3 0 1211.07 1389.93 32.31 o 5 3 0 13.49 28.38 8.49 o 6 3 0 2311.36 2165.64 56.17 o 7 3 0 108.27 66.47 22.64 o 8 3 0 1289.55 1349.84 52.43 o 9 3 0 5.57 14.16 24.87 o 0 4 0 20234.59 19792.16 243.62 o 1 4 0 1677.52 1648.14 21.68 o 2 4 0 1486.47 1282.51 27.51 o 3 4 0 34.06 15.44 5.71 o 4 4 0 212.43 182.09 14.06 o 5 4 0 0.03 6.15 7.22 o 6 4 0 3.32 -4.25 8.56 o 7 4 0 2.85 -4.44 11.58 o 8 4 0 78.77 104.76 21.95 o 9 4 0 52.66 22.07 48.58 o 1 5 0 7681.30 7628.89 74.06 o 2 5 0 209.20 217.82 8.97 o 3 5 0 13.90 20.97 5.21 o 4 5 0 420.81 445.75 15.03 o 5 5 0 61.01 102.33 12.00 o 6 5 0 240.66 273.59 19.46 o 7 5 0 119.42 115.98 18.34 o 8 5 0 7.99 10.95 16.71 o 9 5 0 57.80 57.11 23.68 o 0 6 0 7909.73 7906.06 101.80 o 1 6 0 3833.14 3674.89 41.69 o 2 6 0 862.72 764.21 18.53 o 3 6 0 1252.21 970.06 17.42 o 4 6 0 176.44 197.86 9.99 o 5 6 0 1302.08 1190.46 29.06 o 6 6 0 41.89 23.28 10.81 o 7 6 0 252.36 276.39 25.77 o 8 6 0 56.46 47.41 20.44 o 9 6 0 0.82 26.39 21.33 o 1 7 0 8889.06 8788.10 89.84 o 2 7 0 416.28 371.58 11.70 o 3 7 0 574.27 692.48 17.19 o 4 7 0 2204.73 2075.78 32.16 o 5 7 0 1323.00 1199.69 28.96 o 6 7 0 328.33 351.75 25.38 o 7 7 0 153.19 142.50 19.67 o 8 7 0 159.86 126.87 25.20 o 9 7 0 14.22 66.23 24.83 o 0 8 0 136.89 168.24 7.50 o 1 8 0 88.66 76.19 4.67 o 2 8 0 3454.79 3298.81 43.59 o 3 8 0 283.54 281.20 12.99 o 4 8 0 901.71 897.99 27.93 o 5 8 0 511.69 485.76 19.97 o 6 8 0 6.23 5.73 10.53 o 7 8 0 1188.86 1078.12 47.65 o 8 8 0 35.17 34.89 19.56 o 9 8 0 233.66 325.83 39.52 o 1 9 0 7889.92 8409.88 83.45 o 2 9 0 3.58 3.41 5.21 o 3 9 0 1298.61 1218.82 24.84 o 4 9 0 40.59 30.52 8.40 o 5 9 0 87.07 85.19 13.90 o 6 9 0 59.45 66.57 13.69 o 7 9 0 98.72 130.25 19.06 o 8 9 0 58.84 49.88 21.01 o 9 9 0 352.22 218.85 34.12 o 0 10 0 557.55 599.06 20.81 o 1 10 0 4.05 0.42 4.37 o 2 10 0 1092.30 1051.69 24.05 o 3 10 0 749.09 694.61 20.13 o 4 10 0 37.97 28.33 9.40 o 5 10 0 2271.50 2131.53 49.71 o 6 10 0 86.41 92.32 14.66 o 7 10 0 271.44 255.24 23.91 o 8 10 0 51.03 62.04 24.29 o 9 10 0 192.68 157.42 34.24 o 1 11 0 269.11 347.62 12.10 o 2 11 0 617.35 595.16 15.07 o 3 11 0 178.31 172.70 12.42 o 4 11 0 1285.87 1165.61 29.45 o 5 11 0 384.81 361.54 18.56 o 6 11 0 33.36 51.53 12.96 o 7 11 0 26.71 22.83 19.18 o 8 11 0 77.39 75.57 25.17 o 9 11 0 0.75 57.60 24.87 o 0 12 0 712.99 806.08 39.59 o 1 12 0 2367.39 2591.44 48.48 o 2 12 0 15.09 25.61 5.61 o 3 12 0 1189.40 1191.06 27.49 o 4 12 0 126.75 135.54 14.57 o 5 12 0 1221.62 1126.45 32.56 o 6 12 0 132.68 101.08 17.22 o 7 12 0 305.81 296.79 42.78 o 8 12 0 23.34 27.50 22.88 o 1 13 0 5388.82 5279.93 73.00 o 2 13 0 104.11 103.36 10.75 o 3 13 0 1088.54 1023.65 27.83 o 4 13 0 903.05 885.87 30.72 o 5 13 0 37.72 20.75 10.57 o 6 13 0 58.18 45.29 14.42 o 7 13 0 607.56 663.62 38.97 o 8 13 0 26.32 38.34 22.54 o 0 14 0 903.33 1029.69 66.90 o 1 14 0 314.08 261.76 23.42 o 2 14 0 937.27 943.20 30.15 o 3 14 0 2962.40 3072.26 53.11 o 4 14 0 61.02 65.50 16.14 o 5 14 0 1993.34 2052.87 51.87 o 6 14 0 413.62 378.49 34.73 o 7 14 0 1028.55 1172.51 99.60 o 8 14 0 3.47 23.17 32.57 o 1 15 0 1069.69 972.21 41.42 o 2 15 0 261.48 272.10 23.85 o 3 15 0 246.45 308.44 20.46 o 4 15 0 878.73 871.10 70.00 o 5 15 0 164.84 178.68 31.66 o 6 15 0 15.20 19.62 20.54 o 7 15 0 210.20 174.33 40.80 o 8 15 0 10.25 -22.35 36.43 o 0 16 0 466.17 453.91 54.65 o 1 16 0 426.28 456.72 32.37 o 2 16 0 984.00 951.01 37.69 o 3 16 0 1055.26 1128.08 36.25 o 4 16 0 28.37 -17.98 17.98 o 5 16 0 46.60 17.65 32.30 o 6 16 0 7.84 11.23 21.75 o 7 16 0 22.28 44.95 31.65 o 1 17 0 833.12 962.40 53.33 o 2 17 0 941.92 918.51 42.94 o 3 17 0 261.78 303.61 24.59 o 4 17 0 724.54 786.88 38.44 o 5 17 0 61.23 8.64 30.14 o 6 17 0 5.22 27.99 29.15 o 7 17 0 117.91 183.78 44.46 o 1 18 0 16.58 43.26 20.86 o 2 18 0 14.22 38.53 19.13 o 3 18 0 44.07 73.74 21.34 o 4 18 0 3.32 -9.01 34.37 o 5 18 0 5.41 18.78 34.65 o 6 18 0 133.24 128.08 38.91 o 7 18 0 281.40 239.29 50.20 o 1 19 0 249.06 238.41 58.59 o 2 19 0 90.29 54.49 26.07 o 3 19 0 358.75 313.44 66.39 o 4 19 0 110.86 81.97 46.39 o 5 19 0 0.11 33.43 39.91 o 6 19 0 25.34 45.58 30.83 o 1 20 0 391.64 411.00 72.02 o 2 20 0 100.46 88.83 31.95 o 3 20 0 1399.75 1129.90 111.93 o 4 20 0 117.07 67.14 50.89 o 5 20 0 472.90 534.99 74.18 o 6 20 0 0.00 47.04 63.05 o 1 21 0 835.54 634.39 88.74 o 2 21 0 23.45 2.72 34.37 o 3 21 0 215.16 119.82 52.49 o 4 21 0 352.44 198.19 48.14 o 5 21 0 5.97 39.03 36.43 o 0 22 0 780.68 834.02 106.11 o 1 22 0 14.91 6.50 29.13 o 2 22 0 121.47 154.02 47.79 o 3 22 0 1.54 -2.87 36.34 o 4 22 0 8.33 43.71 38.89 o 5 22 0 79.16 119.37 43.63 o 1 23 0 42.76 44.97 47.56 o 2 23 0 806.58 936.09 123.67 o 3 23 0 14.03 21.13 53.80 o 4 23 0 473.25 524.71 182.82 o 0 24 0 684.31 675.52 102.73 o 1 24 0 16.06 87.00 36.03 o 2 24 0 253.40 363.67 87.51 o 3 24 0 5.34 93.52 55.49 o 4 24 0 0.70 28.17 51.18 o 1 25 0 145.05 135.90 42.18 o 2 25 0 28.74 39.16 54.74 o 0 26 0 143.01 113.62 58.97 o 1 26 0 33.32 36.18 35.62 o -9 1 1 225.49 262.34 37.07 o -8 1 1 15.74 23.02 16.70 o -7 1 1 78.42 44.05 15.83 o -6 1 1 31.01 41.26 21.24 o -5 1 1 347.76 320.71 14.42 o -4 1 1 1435.75 1254.59 29.95 o -3 1 1 2967.82 2897.04 42.75 o -2 1 1 8.09 -5.15 5.15 o -1 1 1 544.88 510.50 8.60 o 1 1 1 266.17 248.00 9.25 o 2 1 1 807.17 802.47 15.45 o 3 1 1 111.79 134.02 8.18 o 4 1 1 21.19 27.78 6.04 o 5 1 1 24.73 20.24 8.81 o 6 1 1 139.52 147.68 19.31 o 7 1 1 54.99 60.74 15.60 o 8 1 1 264.30 318.37 28.78 o 9 1 1 157.46 145.63 32.24 o -9 2 1 127.53 165.54 31.90 o -8 2 1 158.45 192.54 36.70 o -7 2 1 241.93 186.19 23.01 o -6 2 1 434.36 448.99 32.19 o -5 2 1 1476.70 1456.64 32.95 o -4 2 1 234.53 278.98 16.62 o -3 2 1 5392.07 5286.38 74.18 o -2 2 1 746.75 706.48 13.99 o -1 2 1 1802.09 1731.04 20.59 o 0 2 1 945.28 895.92 13.11 o 1 2 1 1296.05 1166.27 15.79 o 2 2 1 2281.17 2223.06 29.51 o 3 2 1 4868.59 4889.86 73.27 o 4 2 1 1109.59 983.49 23.67 o 5 2 1 1.88 0.09 6.75 o 6 2 1 169.95 159.48 17.68 o 7 2 1 103.25 102.33 16.95 o 8 2 1 0.89 -4.81 13.73 o 9 2 1 59.91 71.93 28.94 o -9 3 1 34.09 86.99 27.13 o -8 3 1 12.76 35.01 15.87 o -7 3 1 49.35 63.42 17.41 o -6 3 1 265.42 272.86 24.30 o -5 3 1 258.43 258.82 17.89 o -4 3 1 159.41 208.03 14.60 o -3 3 1 6269.69 6342.51 79.54 o -2 3 1 285.66 231.99 8.37 o -1 3 1 8944.21 8220.32 75.24 o 0 3 1 2209.74 2215.67 25.30 o 1 3 1 874.81 815.31 22.77 o 2 3 1 0.01 7.66 4.63 o 3 3 1 893.11 749.97 16.86 o 4 3 1 118.37 101.74 10.32 o 5 3 1 452.86 475.29 16.90 o 6 3 1 1074.76 991.58 39.30 o 7 3 1 56.86 44.97 15.32 o 8 3 1 439.18 464.35 36.28 o 9 3 1 87.96 133.77 32.13 o -9 4 1 0.06 12.75 21.03 o -8 4 1 170.91 188.46 22.96 o -7 4 1 53.38 75.10 23.03 o -6 4 1 92.74 103.92 17.76 o -5 4 1 105.35 110.21 16.27 o -4 4 1 368.17 395.36 17.05 o -3 4 1 3935.31 3924.51 48.74 o -2 4 1 4331.27 4338.16 47.31 o -1 4 1 3275.76 3177.03 34.05 o 0 4 1 15642.28 16042.10 156.21 o 1 4 1 125.36 135.99 8.12 o 2 4 1 0.18 -4.48 4.48 o 3 4 1 1795.50 1937.36 31.50 o 4 4 1 248.90 262.95 12.60 o 5 4 1 358.34 360.35 16.92 o 6 4 1 3.64 5.00 13.27 o 7 4 1 133.33 104.41 18.30 o 8 4 1 23.01 30.46 16.74 o 9 4 1 0.09 27.17 26.61 o -9 5 1 102.26 160.21 31.22 o -8 5 1 88.86 102.71 19.66 o -7 5 1 2.14 41.40 14.43 o -6 5 1 862.62 867.18 32.10 o -5 5 1 2.40 6.72 8.30 o -4 5 1 5724.90 5077.56 62.69 o -3 5 1 203.72 162.86 9.26 o -2 5 1 495.77 403.60 10.30 o -1 5 1 149.69 149.23 5.91 o 0 5 1 51.58 81.44 3.94 o 1 5 1 1174.06 1151.50 18.64 o 2 5 1 124.66 145.00 10.30 o 3 5 1 121.66 137.69 8.78 o 4 5 1 415.06 368.28 13.10 o 5 5 1 194.36 186.54 13.67 o 6 5 1 193.88 169.87 16.44 o 7 5 1 1.72 11.22 12.93 o 8 5 1 834.50 829.82 48.30 o 9 5 1 62.21 67.48 27.56 o -9 6 1 86.77 128.28 29.76 o -8 6 1 172.33 220.65 24.50 o -7 6 1 12.61 10.00 12.92 o -6 6 1 958.65 926.28 31.68 o -5 6 1 406.62 389.74 18.60 o -4 6 1 88.90 112.66 9.04 o -3 6 1 858.00 722.73 18.55 o -2 6 1 1626.13 1462.24 20.73 o -1 6 1 239.70 286.55 8.61 o 0 6 1 23724.49 23728.01 228.08 o 1 6 1 921.70 988.91 16.35 o 2 6 1 4705.37 4238.42 53.09 o 3 6 1 1425.27 1542.51 27.99 o 4 6 1 9.59 4.27 5.63 o 5 6 1 61.17 50.37 11.33 o 6 6 1 588.73 643.81 24.57 o 7 6 1 68.45 58.43 15.06 o 8 6 1 200.45 211.92 28.43 o 9 6 1 135.55 108.29 31.58 o -9 7 1 272.32 243.21 36.02 o -8 7 1 3.03 -5.25 17.89 o -7 7 1 125.20 137.61 19.26 o -6 7 1 110.58 110.47 18.33 o -5 7 1 314.86 324.73 19.10 o -4 7 1 979.73 989.31 21.10 o -3 7 1 2.34 10.47 5.07 o -2 7 1 945.16 1064.99 22.25 o -1 7 1 3407.70 3208.40 35.54 o 0 7 1 2641.02 2767.08 31.54 o 1 7 1 13.52 93.63 21.09 o 2 7 1 182.35 194.33 9.34 o 3 7 1 98.07 99.26 9.65 o 4 7 1 83.83 95.13 7.61 o 5 7 1 7.73 3.72 7.16 o 6 7 1 99.61 76.66 12.40 o 7 7 1 16.75 20.81 13.02 o 8 7 1 108.67 133.20 24.55 o 9 7 1 185.25 165.50 34.35 o -9 8 1 3.59 31.76 23.58 o -8 8 1 368.98 357.24 50.59 o -7 8 1 242.98 282.98 25.06 o -6 8 1 268.62 291.68 20.89 o -5 8 1 1051.51 1075.50 28.32 o -4 8 1 0.09 9.35 5.95 o -3 8 1 1837.24 1797.74 29.89 o -2 8 1 1771.24 1791.19 26.92 o -1 8 1 737.03 800.85 14.30 o 0 8 1 11703.83 12674.12 125.15 o 1 8 1 310.80 306.23 11.55 o 2 8 1 945.79 1017.76 21.99 o 3 8 1 28.83 22.52 5.80 o 4 8 1 129.09 130.94 9.61 o 5 8 1 100.60 85.61 12.95 o 6 8 1 52.89 72.28 12.82 o 7 8 1 7.54 -7.19 12.82 o 8 8 1 183.60 140.79 25.81 o 9 8 1 88.83 82.52 29.45 o -9 9 1 4.03 41.46 24.63 o -8 9 1 43.01 40.35 22.84 o -7 9 1 222.48 221.83 22.60 o -6 9 1 565.39 486.49 26.42 o -5 9 1 15.60 29.04 9.49 o -4 9 1 751.28 819.87 22.52 o -3 9 1 1112.60 1113.54 23.04 o -2 9 1 2567.86 2471.79 35.59 o -1 9 1 665.86 651.14 13.23 o 0 9 1 1039.21 1102.32 16.44 o 1 9 1 4.56 36.93 5.87 o 2 9 1 1499.59 1588.78 37.18 o 3 9 1 390.18 401.68 15.04 o 4 9 1 1224.19 1239.10 38.80 o 5 9 1 6.47 8.55 8.30 o 6 9 1 1888.95 1728.81 42.71 o 7 9 1 100.51 62.61 19.03 o 8 9 1 519.49 623.80 44.12 o 9 9 1 98.08 82.14 24.41 o -9 10 1 73.78 105.41 27.41 o -8 10 1 673.68 679.65 50.11 o -7 10 1 0.59 27.64 14.04 o -6 10 1 276.04 291.98 22.56 o -5 10 1 389.95 379.03 20.29 o -4 10 1 46.86 44.68 8.80 o -3 10 1 1404.29 1389.28 25.70 o -2 10 1 1601.81 1612.16 25.87 o -1 10 1 368.59 411.18 11.72 o 0 10 1 1913.42 2001.77 27.36 o 1 10 1 416.99 441.55 10.77 o 2 10 1 164.29 165.30 12.33 o 3 10 1 4.27 1.34 8.42 o 4 10 1 552.28 498.37 34.54 o 5 10 1 17.93 7.87 8.68 o 6 10 1 334.37 345.55 25.09 o 7 10 1 61.67 54.82 18.11 o 8 10 1 0.80 14.15 25.80 o 9 10 1 83.76 98.30 24.88 o -9 11 1 254.17 341.91 42.43 o -8 11 1 19.74 8.85 20.45 o -7 11 1 503.30 549.59 39.17 o -6 11 1 3.88 7.53 10.49 o -5 11 1 8.04 14.87 9.30 o -4 11 1 28.81 25.16 9.09 o -3 11 1 554.95 534.95 16.30 o -2 11 1 1485.75 1385.39 23.84 o -1 11 1 456.58 503.87 13.22 o 0 11 1 153.39 209.54 10.31 o 1 11 1 665.86 645.40 14.73 o 2 11 1 98.02 78.00 10.29 o 3 11 1 663.51 649.42 20.16 o 4 11 1 465.50 492.97 23.22 o 5 11 1 333.06 360.86 25.16 o 6 11 1 56.68 98.71 13.36 o 7 11 1 10.50 41.26 19.43 o 8 11 1 66.75 68.96 25.32 o 9 11 1 10.11 57.37 22.74 o -8 12 1 12.07 12.92 21.90 o -7 12 1 184.91 196.10 24.35 o -6 12 1 3.04 15.89 11.97 o -5 12 1 171.25 148.56 14.89 o -4 12 1 103.66 115.73 13.84 o -3 12 1 364.17 373.19 15.47 o -2 12 1 463.36 464.85 15.07 o -1 12 1 1453.93 1431.59 24.24 o 0 12 1 411.01 468.27 17.61 o 1 12 1 88.37 160.70 9.51 o 2 12 1 14.45 22.25 5.04 o 3 12 1 132.20 141.21 11.85 o 4 12 1 13.83 25.36 11.28 o 5 12 1 688.10 678.63 23.85 o 6 12 1 617.71 575.99 34.78 o 7 12 1 334.33 343.00 30.16 o 8 12 1 0.02 43.93 21.81 o -8 13 1 0.54 41.16 33.34 o -7 13 1 69.91 67.35 20.35 o -6 13 1 463.05 420.15 29.52 o -5 13 1 191.99 164.77 17.95 o -4 13 1 136.24 102.62 14.24 o -3 13 1 17.32 29.84 6.93 o -2 13 1 3223.94 2993.35 55.29 o -1 13 1 2018.50 1953.76 38.64 o 0 13 1 3150.53 3171.14 61.25 o 1 13 1 1.08 125.32 10.28 o 2 13 1 293.40 371.01 18.12 o 3 13 1 426.57 480.57 20.65 o 4 13 1 916.24 985.54 59.72 o 5 13 1 78.14 81.81 13.68 o 6 13 1 1872.73 1767.34 48.72 o 7 13 1 61.86 73.23 20.80 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