#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/54/2225441.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_2225441_Fobs loop_ _publ_author_name 'Samarov, Zarif U.' 'Okmanov, Rasul Ya.' 'Turgunov, Kambarali K.' 'Tashkhodjaev, Bakhodir' 'Shakhidoyatov, Khusnutdin M.' _publ_section_title ; 11-(2-Oxopyrrolidin-1-ylmethyl)-1,2,3,4,5,6,11,11a-octahydropyrido[2,1-b]quinazolin-6-one dihydrate ; _journal_coeditor_code BQ2200 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o890 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.480 _cell_angle_gamma 90.000 _cell_length_a 14.7940 _cell_length_b 7.6720 _cell_length_c 15.5930 _exptl_crystal_F_000 720.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file bq2200Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' B in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 186.36 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 17320.03 18042.90 90.50 o 4 0 0 27.08 23.01 0.78 o 6 0 0 1795.27 1751.12 6.73 o 8 0 0 615.58 611.68 4.47 o 10 0 0 1.20 1.34 1.00 o 12 0 0 22.23 22.17 1.67 o 14 0 0 23.32 26.77 1.98 o 16 0 0 26.43 28.66 2.09 o 1 1 0 5853.37 5501.34 24.90 o 2 1 0 1375.92 1162.75 4.06 o 3 1 0 484.35 463.02 2.55 o 4 1 0 187.44 175.32 1.81 o 5 1 0 127.67 116.27 1.64 o 6 1 0 3105.53 3152.81 10.44 o 7 1 0 502.36 573.89 4.08 o 8 1 0 1059.36 1103.24 6.07 o 9 1 0 26.85 27.69 1.39 o 10 1 0 5.13 3.23 1.06 o 11 1 0 6.95 9.14 1.34 o 12 1 0 30.26 38.41 1.89 o 13 1 0 96.46 100.52 2.79 o 14 1 0 59.01 55.38 2.37 o 15 1 0 1.65 3.26 1.59 o 16 1 0 3.89 2.20 1.67 o 0 2 0 25891.65 24620.22 122.37 o 1 2 0 1666.84 1582.61 5.43 o 2 2 0 9671.95 9238.97 42.24 o 3 2 0 740.65 665.70 3.56 o 4 2 0 3045.82 3080.34 14.15 o 5 2 0 1.87 4.65 0.72 o 6 2 0 308.79 366.76 3.24 o 7 2 0 92.56 94.07 1.87 o 8 2 0 1378.54 1459.07 7.37 o 9 2 0 190.53 160.77 2.68 o 10 2 0 76.65 77.09 2.09 o 11 2 0 75.07 76.78 2.28 o 12 2 0 816.54 802.85 6.76 o 13 2 0 79.80 74.72 2.56 o 14 2 0 49.79 43.98 2.20 o 15 2 0 27.36 26.38 2.14 o 16 2 0 6.34 9.27 1.75 o 1 3 0 1198.22 1186.45 5.25 o 2 3 0 778.00 757.93 4.23 o 3 3 0 37.18 31.98 1.11 o 4 3 0 361.00 419.01 3.38 o 5 3 0 724.33 793.11 4.89 o 6 3 0 275.05 288.43 3.10 o 7 3 0 37.60 42.54 1.50 o 8 3 0 20.31 19.02 1.31 o 9 3 0 18.61 13.37 1.28 o 10 3 0 0.00 3.26 1.14 o 11 3 0 41.09 37.27 1.89 o 12 3 0 259.95 239.82 3.96 o 13 3 0 25.81 21.20 1.89 o 14 3 0 79.46 77.89 2.73 o 15 3 0 0.67 -1.48 1.62 o 16 3 0 0.00 -1.67 1.67 o 0 4 0 3404.46 3262.96 10.82 o 1 4 0 172.63 153.40 2.23 o 2 4 0 425.71 427.54 3.66 o 3 4 0 650.05 604.03 4.47 o 4 4 0 88.74 97.16 2.01 o 5 4 0 77.33 66.11 1.76 o 6 4 0 1.16 2.23 0.95 o 7 4 0 0.05 -0.92 0.92 o 8 4 0 3.27 0.92 1.06 o 9 4 0 74.73 75.61 2.26 o 10 4 0 2.52 6.32 1.34 o 11 4 0 18.92 18.52 1.75 o 12 4 0 3.23 2.31 1.48 o 13 4 0 4.34 6.91 1.75 o 14 4 0 0.00 -1.64 1.64 o 15 4 0 41.76 38.69 2.42 o 1 5 0 290.61 229.71 2.98 o 2 5 0 1.53 -0.42 0.86 o 3 5 0 431.61 459.68 4.32 o 4 5 0 7.25 5.65 1.06 o 5 5 0 0.22 2.56 1.00 o 6 5 0 8.79 8.19 1.14 o 7 5 0 152.79 141.42 2.81 o 8 5 0 0.41 1.45 1.17 o 9 5 0 116.37 94.00 2.62 o 10 5 0 235.98 225.28 3.96 o 11 5 0 2.13 1.48 1.64 o 12 5 0 22.87 19.02 2.01 o 13 5 0 0.11 -1.64 1.64 o 14 5 0 14.44 12.14 2.01 o 0 6 0 54.66 52.96 1.84 o 1 6 0 18.08 17.80 1.36 o 2 6 0 119.13 107.69 2.45 o 3 6 0 7.85 7.74 1.23 o 4 6 0 1.56 -1.09 1.09 o 5 6 0 17.58 15.96 1.42 o 6 6 0 1.31 2.12 1.20 o 7 6 0 129.69 126.88 2.95 o 8 6 0 88.21 79.06 2.56 o 9 6 0 248.46 251.11 4.24 o 10 6 0 11.77 9.05 1.70 o 11 6 0 4.50 4.01 1.78 o 12 6 0 0.79 1.00 1.75 o 1 7 0 763.55 744.73 6.78 o 2 7 0 364.78 354.65 4.68 o 3 7 0 149.45 149.43 3.20 o 4 7 0 0.71 -1.17 1.17 o 5 7 0 35.18 31.31 1.87 o 6 7 0 5.48 5.79 1.45 o 7 7 0 32.45 39.55 2.14 o 8 7 0 6.69 -0.25 1.56 o 9 7 0 1.72 2.84 1.53 o 10 7 0 10.53 10.05 1.89 o 0 8 0 23.42 18.97 1.73 o 1 8 0 45.04 41.81 2.20 o 2 8 0 3.87 2.28 1.48 o 3 8 0 17.76 17.58 1.75 o 4 8 0 9.81 8.02 1.59 o 5 8 0 14.05 14.46 1.75 o 6 8 0 13.84 21.06 1.89 o 7 8 0 8.07 6.55 1.64 o 8 8 0 8.45 3.79 1.70 o 1 9 0 26.22 28.47 2.12 o 2 9 0 5.49 6.85 1.70 o -17 0 1 50.91 50.97 2.70 o -15 0 1 9.58 12.37 1.67 o -13 0 1 126.62 124.71 2.98 o -11 0 1 5.59 10.95 1.31 o -9 0 1 540.42 620.26 4.75 o -7 0 1 1252.81 1379.64 6.73 o -5 0 1 146.37 148.20 1.76 o -3 0 1 60.15 53.71 0.89 o -1 0 1 378.18 387.62 1.49 o 1 0 1 239.72 193.19 1.09 o 3 0 1 390.43 410.19 2.32 o 5 0 1 898.37 867.50 4.32 o 7 0 1 325.43 326.24 3.10 o 9 0 1 765.45 806.69 5.73 o 11 0 1 69.37 71.29 2.12 o 13 0 1 82.30 69.17 2.42 o 15 0 1 4.00 1.95 1.62 o -17 1 1 0.19 -0.39 1.75 o -16 1 1 13.53 16.77 2.01 o -15 1 1 61.63 64.18 2.59 o -14 1 1 197.88 219.09 3.93 o -13 1 1 349.53 352.64 4.68 o -12 1 1 7.73 10.89 1.42 o -11 1 1 9.94 11.36 1.31 o -10 1 1 214.26 230.60 3.21 o -9 1 1 18.91 15.46 1.17 o -8 1 1 0.02 -0.86 0.86 o -7 1 1 259.59 306.79 2.96 o -6 1 1 0.49 -0.70 0.70 o -5 1 1 1273.51 1273.95 5.31 o -4 1 1 1790.98 1830.67 6.56 o -3 1 1 10346.50 10127.52 62.92 o -2 1 1 4277.96 4270.62 21.27 o -1 1 1 2423.81 2331.61 11.70 o 0 1 1 625.26 545.04 2.20 o 2 1 1 1.76 -0.45 0.45 o 3 1 1 2226.21 2028.92 9.44 o 4 1 1 6.38 8.75 0.72 o 5 1 1 9.36 8.47 0.78 o 6 1 1 90.70 80.59 1.62 o 7 1 1 274.73 252.09 2.82 o 8 1 1 54.06 62.26 1.73 o 9 1 1 16.22 10.17 1.11 o 10 1 1 3.74 6.35 1.14 o 11 1 1 73.37 66.05 2.09 o 12 1 1 65.07 65.16 2.26 o 13 1 1 4.67 4.23 1.62 o 14 1 1 3.23 5.85 1.56 o 15 1 1 14.31 9.50 1.75 o 16 1 1 8.31 12.56 1.81 o -16 2 1 6.78 9.92 1.84 o -15 2 1 0.00 -1.56 1.56 o -14 2 1 113.31 124.34 3.23 o -13 2 1 173.49 170.59 3.48 o -12 2 1 81.49 92.71 2.62 o -11 2 1 49.24 50.11 1.95 o -10 2 1 296.98 282.83 3.57 o -9 2 1 10.00 10.19 1.14 o -8 2 1 37.53 34.15 1.42 o -7 2 1 36.04 34.46 1.34 o -6 2 1 468.92 481.79 3.63 o -5 2 1 89.43 107.51 1.73 o -4 2 1 2942.32 2880.73 13.55 o -3 2 1 412.84 440.13 2.85 o -2 2 1 10.23 10.08 0.70 o -1 2 1 3723.46 3805.16 18.93 o 0 2 1 120.94 97.68 1.28 o 1 2 1 4024.83 3514.53 14.75 o 2 2 1 13.21 11.36 0.75 o 3 2 1 1132.10 1034.29 4.66 o 4 2 1 47.43 37.30 1.11 o 5 2 1 157.20 130.69 1.90 o 6 2 1 23.96 25.29 1.14 o 7 2 1 412.55 449.54 3.88 o 8 2 1 209.23 210.46 2.87 o 9 2 1 240.64 248.16 3.32 o 10 2 1 0.73 -0.06 1.14 o 11 2 1 432.79 418.83 4.83 o 12 2 1 50.97 46.16 2.20 o 13 2 1 77.28 79.65 2.62 o 14 2 1 33.91 30.42 2.12 o 15 2 1 57.91 60.75 2.62 o 16 2 1 22.73 22.34 2.03 o -16 3 1 42.52 47.58 2.59 o -15 3 1 0.14 -0.92 1.62 o -14 3 1 0.04 -1.53 1.53 o -13 3 1 5.05 1.95 1.62 o -12 3 1 216.61 214.65 3.82 o -11 3 1 26.66 30.25 1.75 o -10 3 1 1.67 3.34 1.17 o -9 3 1 0.26 -0.86 1.09 o -8 3 1 84.48 100.33 2.17 o -7 3 1 39.68 34.76 1.39 o -6 3 1 131.09 152.86 2.34 o -5 3 1 0.01 1.09 0.81 o -4 3 1 478.91 536.23 3.80 o -3 3 1 33.74 32.31 1.09 o -2 3 1 9.90 17.97 0.92 o -1 3 1 211.68 210.85 2.20 o 0 3 1 0.99 2.98 0.67 o 1 3 1 326.62 306.90 2.65 o 2 3 1 289.22 261.82 2.51 o 3 3 1 1098.24 1001.65 5.18 o 4 3 1 253.73 281.15 2.84 o 5 3 1 57.12 70.32 1.62 o 6 3 1 96.78 78.77 1.81 o 7 3 1 46.99 44.32 1.50 o 8 3 1 61.57 62.51 1.87 o 9 3 1 0.48 0.33 1.00 o 10 3 1 4.64 5.85 1.36 o 11 3 1 161.94 154.10 3.15 o 12 3 1 7.57 7.55 1.59 o 13 3 1 11.47 12.76 1.64 o 14 3 1 36.24 30.81 2.06 o 15 3 1 1.03 0.72 1.64 o -15 4 1 4.79 4.15 1.84 o -14 4 1 2.88 6.21 1.84 o -13 4 1 12.82 13.29 1.87 o -12 4 1 102.05 115.70 3.06 o -11 4 1 12.11 18.44 1.67 o -10 4 1 186.07 188.22 3.37 o -9 4 1 47.31 48.30 1.89 o -8 4 1 3.76 0.67 1.09 o -7 4 1 59.41 66.39 1.92 o -6 4 1 2.16 4.01 0.97 o -5 4 1 668.97 780.82 5.36 o -4 4 1 33.39 46.80 1.53 o -3 4 1 327.25 362.57 3.40 o -2 4 1 181.62 206.59 2.56 o -1 4 1 304.74 345.27 3.24 o 0 4 1 511.22 474.12 3.77 o 1 4 1 92.97 95.52 1.81 o 2 4 1 2390.54 2405.07 9.07 o 3 4 1 445.43 457.70 3.91 o 4 4 1 174.15 158.87 2.45 o 5 4 1 235.29 228.47 3.01 o 6 4 1 628.84 602.25 4.91 o 7 4 1 61.65 70.37 1.98 o 8 4 1 22.13 22.48 1.45 o 9 4 1 151.14 142.67 2.93 o 10 4 1 70.71 68.50 2.34 o 11 4 1 13.69 15.49 1.67 o 12 4 1 47.68 42.54 2.23 o 13 4 1 29.88 31.75 2.12 o 14 4 1 6.48 1.20 1.73 o 15 4 1 0.51 4.29 1.78 o -14 5 1 20.93 30.75 2.37 o -13 5 1 19.95 16.63 2.09 o -12 5 1 63.79 68.97 2.76 o -11 5 1 175.94 176.14 3.73 o -10 5 1 0.74 -0.19 1.48 o -9 5 1 34.16 36.27 1.84 o -8 5 1 23.03 22.26 1.53 o -7 5 1 0.42 1.70 1.17 o -6 5 1 21.10 19.50 1.42 o -5 5 1 228.50 231.94 3.32 o -4 5 1 15.49 18.77 1.28 o -3 5 1 8.19 11.75 1.17 o -2 5 1 159.18 166.91 2.65 o -1 5 1 48.63 52.65 1.64 o 0 5 1 55.40 45.85 1.50 o 1 5 1 0.72 2.12 0.86 o 2 5 1 209.79 228.21 3.07 o 3 5 1 54.03 45.99 1.62 o 4 5 1 0.25 1.09 0.92 o 5 5 1 21.95 23.31 1.39 o 6 5 1 38.14 30.84 1.53 o 7 5 1 3.49 6.35 1.17 o 8 5 1 40.75 29.55 1.70 o 9 5 1 129.04 129.39 3.01 o 10 5 1 208.75 199.01 3.90 o 11 5 1 390.36 378.09 5.30 o 12 5 1 32.74 32.37 2.17 o 13 5 1 9.89 11.22 1.81 o -13 6 1 73.12 67.19 3.04 o -12 6 1 14.06 18.05 2.09 o -11 6 1 50.47 63.40 2.65 o -10 6 1 24.02 21.17 2.14 o -9 6 1 6.68 5.24 1.62 o -8 6 1 14.09 19.08 1.70 o -7 6 1 4.43 0.56 1.31 o -6 6 1 10.49 10.67 1.42 o -5 6 1 0.00 1.25 1.20 o -4 6 1 241.23 244.23 3.65 o -3 6 1 38.03 50.39 1.98 o -2 6 1 0.36 6.68 1.28 o -1 6 1 0.01 -1.14 1.14 o 0 6 1 224.24 209.46 3.26 o 1 6 1 117.45 106.71 2.45 o 2 6 1 112.53 116.69 2.54 o 3 6 1 0.16 -1.00 1.00 o 4 6 1 0.26 0.50 1.03 o 5 6 1 1.53 0.00 1.11 o 6 6 1 78.08 66.89 2.28 o 7 6 1 52.34 44.49 2.03 o 8 6 1 27.47 24.23 1.84 o 9 6 1 3.75 3.48 1.53 o 10 6 1 10.76 12.84 1.81 o 11 6 1 42.30 47.74 2.45 o 12 6 1 2.44 -1.70 1.70 o -11 7 1 3.52 5.35 1.81 o -10 7 1 1.12 2.95 1.64 o -9 7 1 4.67 5.24 1.67 o -8 7 1 32.09 37.05 2.20 o -7 7 1 2.22 3.23 1.56 o -6 7 1 19.70 18.55 1.81 o -5 7 1 43.94 47.16 2.20 o -4 7 1 6.73 4.46 1.56 o -3 7 1 74.61 70.65 2.42 o -2 7 1 32.80 34.93 2.06 o -1 7 1 620.35 661.02 6.39 o 0 7 1 115.02 105.51 2.84 o 1 7 1 146.68 136.11 3.07 o 2 7 1 70.85 64.16 2.31 o 3 7 1 2.26 -1.06 1.23 o 4 7 1 5.37 1.92 1.31 o 5 7 1 9.17 3.65 1.50 o 6 7 1 4.93 1.53 1.45 o 7 7 1 40.78 40.05 2.12 o 8 7 1 24.53 30.92 2.03 o 9 7 1 12.31 10.67 1.75 o 10 7 1 0.40 1.50 1.78 o -8 8 1 0.57 -1.64 1.64 o -7 8 1 0.27 2.87 1.62 o -6 8 1 0.61 4.99 1.62 o -5 8 1 25.48 22.56 2.03 o -4 8 1 16.74 14.90 1.89 o -3 8 1 22.83 24.62 1.95 o -2 8 1 39.78 33.29 2.12 o -1 8 1 44.11 53.59 2.42 o 0 8 1 114.54 106.79 3.01 o 1 8 1 0.16 -0.72 1.28 o 2 8 1 4.55 -1.36 1.36 o 3 8 1 10.69 11.59 1.53 o 4 8 1 0.48 6.02 1.45 o 5 8 1 17.56 18.86 1.81 o 6 8 1 6.62 9.11 1.73 o 7 8 1 8.82 11.53 1.84 o -2 9 1 3.87 5.38 1.84 o -1 9 1 19.45 30.28 2.23 o 0 9 1 1.13 -1.53 1.53 o 1 9 1 11.54 10.67 1.67 o 2 9 1 0.00 -0.70 1.48 o -16 0 2 70.17 70.90 2.76 o -14 0 2 166.96 177.28 3.59 o -12 0 2 85.52 104.58 2.51 o -10 0 2 31.98 25.32 1.36 o -8 0 2 50.28 38.14 1.34 o -6 0 2 3729.11 3816.44 17.16 o -4 0 2 9688.83 9563.92 44.83 o -2 0 2 3173.53 3172.68 16.17 o 0 0 2 1281.03 1239.16 5.48 o 2 0 2 8173.16 7672.17 33.43 o 4 0 2 198.48 233.56 2.12 o 6 0 2 4433.54 4744.40 20.23 o 8 0 2 4968.53 5112.25 16.87 o 10 0 2 18.81 20.58 1.48 o 12 0 2 78.21 70.18 2.34 o 14 0 2 108.87 122.56 3.20 o 16 0 2 13.94 14.43 2.03 o -17 1 2 0.75 1.53 1.75 o -16 1 2 0.00 -1.59 1.59 o -15 1 2 0.70 1.42 1.56 o -14 1 2 129.30 126.58 3.20 o -13 1 2 18.19 21.50 1.70 o -12 1 2 358.76 370.30 4.49 o -11 1 2 9.67 8.27 1.25 o -10 1 2 2.63 5.60 1.09 o -9 1 2 84.17 91.72 1.98 o -8 1 2 1.66 6.57 0.89 o -7 1 2 951.04 929.89 5.15 o -6 1 2 9.92 8.19 0.81 o -5 1 2 46.99 54.86 1.23 o -4 1 2 776.78 730.85 3.64 o -3 1 2 2961.25 2945.34 15.77 o -2 1 2 2792.46 2954.07 15.28 o -1 1 2 5507.23 5563.35 26.21 o 0 1 2 857.81 764.58 2.96 o 1 1 2 56.62 37.71 0.78 o 2 1 2 7680.54 6781.10 31.79 o 3 1 2 957.80 827.86 3.82 o 4 1 2 380.82 355.85 2.71 o 5 1 2 595.82 594.28 3.77 o 6 1 2 937.79 1002.57 5.35 o 7 1 2 641.84 704.77 4.75 o 8 1 2 59.79 64.33 1.76 o 9 1 2 29.61 28.13 1.45 o 10 1 2 29.57 30.78 1.62 o 11 1 2 242.40 217.78 3.51 o 12 1 2 303.66 304.84 4.32 o 13 1 2 15.29 16.46 1.67 o 14 1 2 1.01 -1.53 1.53 o 15 1 2 9.67 7.46 1.70 o 16 1 2 0.74 2.09 1.67 o -16 2 2 18.12 18.55 1.98 o -15 2 2 27.84 23.06 2.01 o -14 2 2 24.62 33.34 2.12 o -13 2 2 31.30 30.28 2.01 o -12 2 2 2.72 1.75 1.34 o -11 2 2 12.14 9.14 1.31 o -10 2 2 131.94 133.14 2.56 o -9 2 2 156.08 162.95 2.68 o -8 2 2 191.64 216.62 2.82 o -7 2 2 268.70 257.57 2.87 o -6 2 2 2110.19 2224.06 8.31 o -5 2 2 0.01 0.11 0.72 o -4 2 2 5385.85 5415.22 27.58 o -3 2 2 0.76 1.09 0.64 o -2 2 2 9222.52 9285.15 43.02 o -1 2 2 692.06 738.18 3.53 o 0 2 2 1960.91 1796.59 6.20 o 1 2 2 11.49 10.22 0.67 o 2 2 2 7.31 6.74 0.67 o 3 2 2 22.64 13.59 0.84 o 4 2 2 138.87 136.39 1.87 o 5 2 2 682.14 651.28 4.22 o 6 2 2 322.40 296.08 3.04 o 7 2 2 9.86 14.87 1.11 o 8 2 2 571.41 552.97 4.63 o 9 2 2 279.79 238.91 3.35 o 10 2 2 942.70 964.51 6.90 o 11 2 2 490.22 481.49 5.27 o 12 2 2 64.87 71.40 2.51 o 13 2 2 0.26 0.39 1.45 o 14 2 2 30.63 29.80 2.06 o 15 2 2 5.77 5.24 1.73 o 16 2 2 9.52 18.19 1.98 o -16 3 2 0.88 4.54 1.73 o -15 3 2 4.65 4.09 1.70 o 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