#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:38:41 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180794 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/25/2012564.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_2012564_Fobs loop_ _publ_author_name 'Patel, Urmila H.' 'Dave, Chaitanya G.' 'Jotani, Mukesh M.' 'Shah, Hetal C.' _publ_section_title ; 1,3-Dimethyl-2-oxo-4,6-diphenyl-1,2,3,4-tetrahydropyridine-3-carbonitrile ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o191 _journal_page_last o192 _journal_volume 58 _journal_year 2002 _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 110.117 _cell_angle_gamma 90.000 _cell_length_a 13.7384 _cell_length_b 7.4751 _cell_length_c 17.1566 _exptl_crystal_F_000 640.00 _reflns_d_resolution_high 0.8315 _cod_data_source_file de1177Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' PATEL4' _shelx_refln_list_code 4 _shelx_f_calc_maximum 142.35 _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 0 129.79 117.54 0.63 o 2 0 0 28.11 14.63 0.38 o 3 0 0 1204.73 1005.03 3.03 o 4 0 0 215.68 213.58 1.69 o 5 0 0 83.84 100.23 1.36 o 6 0 0 140.06 139.70 1.73 o 7 0 0 7.55 6.68 0.41 o 8 0 0 318.42 254.47 2.93 o 9 0 0 72.67 84.63 1.93 o 10 0 0 15.75 14.22 0.75 o 11 0 0 60.37 57.26 1.70 o 12 0 0 20.76 20.34 1.02 o 13 0 0 121.65 117.75 2.62 o 14 0 0 10.62 14.00 0.78 o 15 0 0 3.11 1.81 0.75 o 1 1 0 762.55 672.22 10.72 o 2 1 0 955.41 868.64 14.05 o 3 1 0 251.38 229.63 1.59 o 4 1 0 241.28 214.45 1.77 o 5 1 0 5.20 5.40 0.34 o 6 1 0 1254.91 1189.73 5.28 o 7 1 0 188.69 219.85 2.49 o 8 1 0 244.62 246.57 2.96 o 9 1 0 117.12 120.33 2.30 o 10 1 0 338.28 330.20 4.00 o 11 1 0 1087.89 1052.82 7.51 o 12 1 0 2.05 2.93 0.91 o 13 1 0 4.52 4.77 0.73 o 14 1 0 1.11 1.54 0.72 o 15 1 0 0.34 0.93 0.64 o 0 2 0 5.62 4.28 0.27 o 1 2 0 1775.56 1678.22 23.32 o 2 2 0 3833.39 3798.05 37.59 o 3 2 0 66.52 74.34 1.13 o 4 2 0 1073.94 1045.43 4.43 o 5 2 0 63.67 79.65 1.40 o 6 2 0 1.08 -0.40 0.47 o 7 2 0 76.26 54.76 1.47 o 8 2 0 549.52 539.38 4.51 o 9 2 0 91.30 82.44 2.09 o 10 2 0 308.35 289.52 3.93 o 11 2 0 5.31 6.24 0.76 o 12 2 0 22.61 19.87 0.96 o 13 2 0 1.27 0.09 0.43 o 14 2 0 6.01 4.18 0.67 o 15 2 0 3.12 4.10 0.58 o 1 3 0 52.89 49.58 1.03 o 2 3 0 35.75 45.10 1.02 o 3 3 0 113.05 127.54 1.72 o 4 3 0 216.56 194.15 2.19 o 5 3 0 654.02 670.02 4.35 o 6 3 0 18.67 17.42 0.66 o 7 3 0 37.09 32.87 0.96 o 8 3 0 0.08 0.04 0.31 o 9 3 0 46.95 42.53 1.23 o 10 3 0 22.42 21.61 0.93 o 11 3 0 1.80 2.97 0.93 o 12 3 0 10.43 10.99 0.87 o 13 3 0 0.27 0.91 0.70 o 14 3 0 1.49 1.75 0.72 o 0 4 0 639.11 747.68 4.45 o 1 4 0 131.33 160.78 2.13 o 2 4 0 233.79 224.95 2.52 o 3 4 0 1.03 0.06 0.31 o 4 4 0 507.29 514.39 4.17 o 5 4 0 0.77 1.88 0.78 o 6 4 0 108.13 102.15 2.28 o 7 4 0 134.89 120.86 2.54 o 8 4 0 255.73 240.47 3.58 o 9 4 0 0.35 -0.69 0.81 o 10 4 0 41.52 45.06 1.41 o 11 4 0 0.67 0.00 0.02 o 12 4 0 5.23 6.11 0.71 o 13 4 0 15.38 16.24 0.87 o 1 5 0 213.45 231.50 2.95 o 2 5 0 15.30 22.37 0.82 o 3 5 0 7.91 3.83 0.59 o 4 5 0 87.22 104.69 2.31 o 5 5 0 23.45 27.73 0.99 o 6 5 0 208.99 209.36 3.41 o 7 5 0 81.10 75.72 2.05 o 8 5 0 60.34 63.98 1.89 o 9 5 0 8.24 8.13 0.94 o 10 5 0 6.74 8.97 0.80 o 11 5 0 5.69 3.18 0.91 o 12 5 0 0.09 0.19 0.49 o 0 6 0 89.18 90.07 2.24 o 1 6 0 46.09 44.15 1.22 o 2 6 0 77.88 78.94 2.19 o 3 6 0 12.90 14.74 0.88 o 4 6 0 71.72 69.69 1.92 o 5 6 0 265.21 278.89 3.94 o 6 6 0 0.03 1.69 1.03 o 7 6 0 39.74 41.54 1.35 o 8 6 0 72.19 80.29 2.25 o 9 6 0 8.63 9.56 0.87 o 10 6 0 2.14 5.31 0.77 o 11 6 0 13.08 13.85 0.84 o 1 7 0 65.39 58.62 1.76 o 2 7 0 20.78 18.85 1.02 o 3 7 0 38.12 41.21 1.31 o 4 7 0 12.54 9.74 0.93 o 5 7 0 49.50 51.27 1.50 o 6 7 0 156.73 150.18 2.83 o 7 7 0 15.22 13.94 0.92 o 8 7 0 7.28 5.55 0.81 o 9 7 0 0.85 1.10 0.76 o 0 8 0 75.32 73.59 1.89 o 1 8 0 99.87 102.04 2.38 o 2 8 0 3.94 4.35 0.69 o 3 8 0 5.39 3.97 0.78 o 4 8 0 2.12 3.21 0.92 o 5 8 0 6.93 6.20 0.76 o 6 8 0 19.83 20.08 0.87 o 7 8 0 0.97 2.59 0.75 o -15 1 1 5.09 7.18 0.69 o -14 1 1 1.08 -0.24 0.53 o -13 1 1 51.95 56.15 1.69 o -12 1 1 155.01 155.75 3.01 o -11 1 1 7.49 5.88 0.85 o -10 1 1 105.97 108.98 2.30 o -9 1 1 71.34 59.06 1.65 o -8 1 1 27.39 31.38 1.00 o -7 1 1 44.14 37.56 1.00 o -6 1 1 635.19 655.13 3.77 o -5 1 1 15.76 13.62 0.41 o -4 1 1 113.75 105.61 1.24 o -3 1 1 0.38 0.89 0.36 o -2 1 1 12208.89 11454.25 55.73 o -1 1 1 922.26 805.37 11.76 o 0 1 1 1187.39 1086.68 49.04 o 1 1 1 4846.78 4039.55 29.39 o 2 1 1 3210.58 3003.82 28.50 o 3 1 1 101.52 76.63 1.01 o 4 1 1 220.41 190.54 1.74 o 5 1 1 136.56 170.89 1.85 o 6 1 1 742.56 691.44 4.15 o 7 1 1 113.27 109.06 1.86 o 8 1 1 16.21 20.79 0.69 o 9 1 1 5.39 6.65 0.62 o 10 1 1 117.78 128.56 2.73 o 11 1 1 85.91 86.67 2.44 o 12 1 1 2.45 2.32 0.91 o 13 1 1 0.19 0.05 0.33 o 14 1 1 7.26 8.24 0.72 o 15 1 1 0.02 0.43 0.51 o -15 2 1 1.10 0.80 0.62 o -14 2 1 4.34 6.83 0.74 o -13 2 1 85.01 72.43 1.87 o -12 2 1 0.48 2.01 0.84 o -11 2 1 35.67 44.49 1.26 o -10 2 1 126.02 109.44 2.47 o -9 2 1 36.30 39.08 1.15 o -8 2 1 261.73 277.48 3.23 o -7 2 1 194.29 192.03 2.47 o -6 2 1 75.81 89.53 1.59 o -5 2 1 3671.01 3970.75 49.19 o -4 2 1 562.64 572.44 3.14 o -3 2 1 2113.37 2143.84 29.80 o -2 2 1 595.15 515.00 2.51 o -1 2 1 1075.53 1110.03 3.52 o 0 2 1 2222.53 2080.07 37.40 o 1 2 1 256.59 230.20 1.67 o 2 2 1 243.63 231.08 1.83 o 3 2 1 682.52 652.42 3.23 o 4 2 1 755.55 723.03 3.68 o 5 2 1 107.49 120.01 1.72 o 6 2 1 0.81 1.04 0.53 o 7 2 1 31.81 48.75 1.39 o 8 2 1 29.91 31.41 0.94 o 9 2 1 265.23 264.92 3.58 o 10 2 1 29.06 32.06 1.10 o 11 2 1 1.05 2.23 0.92 o 12 2 1 2.59 1.09 0.89 o 13 2 1 21.31 26.56 1.00 o 14 2 1 0.61 1.02 0.65 o -14 3 1 14.82 13.27 0.80 o -13 3 1 5.91 4.33 0.71 o -12 3 1 194.52 184.06 3.20 o -11 3 1 1.17 0.82 0.77 o -10 3 1 51.45 50.90 1.57 o -9 3 1 86.18 92.47 2.22 o -8 3 1 182.13 203.16 2.99 o -7 3 1 3.69 4.70 0.56 o -6 3 1 88.59 93.90 1.83 o -5 3 1 2.02 3.59 0.47 o -4 3 1 121.52 107.78 1.69 o -3 3 1 64.82 68.57 1.30 o -2 3 1 108.50 138.36 1.66 o -1 3 1 1851.09 2051.46 6.00 o 0 3 1 551.11 467.63 7.78 o 1 3 1 37.81 37.76 0.93 o 2 3 1 2.83 2.75 0.34 o 3 3 1 173.88 168.48 1.97 o 4 3 1 6.81 5.58 0.48 o 5 3 1 264.27 249.88 2.82 o 6 3 1 1686.24 1778.39 7.79 o 7 3 1 146.34 148.45 2.55 o 8 3 1 6.39 5.98 0.65 o 9 3 1 26.14 20.81 0.96 o 10 3 1 68.81 72.87 1.92 o 11 3 1 23.19 21.75 1.03 o 12 3 1 1.64 1.15 0.85 o 13 3 1 1.19 1.63 0.77 o 14 3 1 16.97 18.92 0.80 o -14 4 1 10.51 8.66 0.65 o -13 4 1 1.61 0.75 0.72 o -12 4 1 20.67 22.10 0.94 o -11 4 1 3.63 5.25 0.74 o -10 4 1 48.79 47.12 1.47 o -9 4 1 6.74 7.22 0.76 o -8 4 1 1.27 1.63 0.94 o -7 4 1 10.91 9.71 0.80 o -6 4 1 22.19 24.03 0.87 o -5 4 1 54.73 60.92 1.64 o -4 4 1 2.47 3.49 0.49 o -3 4 1 8.57 11.70 0.59 o -2 4 1 0.31 0.03 0.22 o -1 4 1 497.31 471.35 3.53 o 0 4 1 212.91 275.81 4.70 o 1 4 1 309.36 278.14 2.80 o 2 4 1 8.89 6.19 0.48 o 3 4 1 640.85 610.48 4.28 o 4 4 1 108.34 104.50 2.04 o 5 4 1 201.51 182.18 2.76 o 6 4 1 103.77 103.00 2.23 o 7 4 1 227.60 223.66 3.37 o 8 4 1 34.89 30.54 1.10 o 9 4 1 21.91 21.88 1.08 o 10 4 1 50.19 47.41 1.41 o 11 4 1 12.52 12.20 0.88 o 12 4 1 1.30 0.08 0.39 o 13 4 1 1.83 1.27 0.67 o -13 5 1 3.08 3.89 0.63 o -12 5 1 1.46 0.23 0.55 o -11 5 1 39.14 36.35 1.11 o -10 5 1 16.50 14.22 0.95 o -9 5 1 0.02 -0.69 0.89 o -8 5 1 71.93 65.21 1.90 o -7 5 1 2.96 2.04 1.19 o -6 5 1 201.94 190.81 3.19 o -5 5 1 11.56 11.43 0.80 o -4 5 1 178.45 187.05 3.01 o -3 5 1 282.34 287.46 3.47 o -2 5 1 28.62 30.48 0.90 o -1 5 1 25.19 21.83 0.73 o 0 5 1 26.08 40.67 0.87 o 1 5 1 36.39 46.55 1.32 o 2 5 1 240.94 233.70 3.12 o 3 5 1 5.11 3.11 0.95 o 4 5 1 374.16 375.32 4.17 o 5 5 1 67.42 68.29 2.04 o 6 5 1 222.61 215.56 3.46 o 7 5 1 583.08 556.69 5.57 o 8 5 1 0.74 3.15 1.02 o 9 5 1 3.34 4.03 0.80 o 10 5 1 0.00 -0.09 0.42 o 11 5 1 1.48 0.72 0.74 o 12 5 1 6.10 4.11 0.65 o -11 6 1 7.24 8.71 0.80 o -10 6 1 0.15 0.26 0.61 o -9 6 1 3.13 3.72 1.09 o -8 6 1 7.54 8.85 0.93 o -7 6 1 24.52 25.78 1.22 o -6 6 1 79.07 85.25 2.52 o -5 6 1 1.95 1.94 1.24 o -4 6 1 111.76 115.36 2.70 o -3 6 1 78.85 68.51 1.86 o -2 6 1 32.40 30.28 1.04 o -1 6 1 0.70 0.14 0.54 o 0 6 1 42.66 35.70 0.97 o 1 6 1 17.37 10.24 0.74 o 2 6 1 0.04 1.87 0.92 o 3 6 1 0.32 1.42 0.91 o 4 6 1 17.15 19.38 0.97 o 5 6 1 25.42 27.71 1.19 o 6 6 1 19.43 18.00 1.13 o 7 6 1 16.57 17.31 1.11 o 8 6 1 15.50 14.34 0.99 o 9 6 1 0.23 0.32 0.69 o 10 6 1 8.83 9.50 0.86 o 11 6 1 29.92 34.63 1.11 o -9 7 1 6.92 5.46 0.82 o -8 7 1 11.80 12.42 0.96 o -7 7 1 2.49 1.32 0.94 o -6 7 1 3.08 3.89 1.11 o -5 7 1 61.05 59.22 1.81 o -4 7 1 110.18 114.75 2.64 o -3 7 1 70.72 62.32 1.82 o -2 7 1 10.40 13.35 0.94 o -1 7 1 5.56 6.89 0.85 o 0 7 1 4.16 3.06 0.74 o 1 7 1 14.73 15.99 0.92 o 2 7 1 21.85 21.05 1.10 o 3 7 1 21.74 21.34 1.06 o 4 7 1 20.53 18.51 1.10 o 5 7 1 4.40 6.18 0.88 o 6 7 1 62.64 71.80 2.09 o 7 7 1 27.72 26.40 1.16 o 8 7 1 22.62 23.88 1.02 o 9 7 1 17.83 18.42 0.92 o -7 8 1 0.96 1.22 0.72 o -6 8 1 6.65 4.34 0.74 o -5 8 1 3.23 3.43 0.70 o -4 8 1 0.05 -0.49 0.68 o -3 8 1 1.07 0.85 0.82 o -2 8 1 0.07 -0.47 0.72 o -1 8 1 30.61 27.93 1.08 o 0 8 1 145.76 146.57 1.95 o 1 8 1 58.62 55.25 1.64 o 2 8 1 5.50 6.84 0.77 o 3 8 1 6.03 6.18 0.82 o 4 8 1 36.08 34.35 1.14 o 5 8 1 2.58 2.83 0.69 o 6 8 1 0.16 1.70 0.72 o -15 0 2 4.08 1.57 0.79 o -14 0 2 4.88 7.91 0.75 o -13 0 2 332.57 356.19 4.45 o -12 0 2 20.06 18.54 0.99 o -11 0 2 1381.52 1384.56 8.42 o -10 0 2 47.89 42.94 1.34 o -9 0 2 0.87 2.21 0.64 o -8 0 2 220.02 227.11 2.61 o -7 0 2 3.84 5.26 0.37 o -6 0 2 236.58 196.17 1.98 o -5 0 2 82.07 81.00 1.18 o -4 0 2 81.43 75.23 1.00 o -3 0 2 25.22 29.06 0.59 o -2 0 2 0.38 0.84 0.16 o -1 0 2 8979.76 9426.52 40.34 o 0 0 2 224.01 174.92 2.57 o 1 0 2 16753.31 18032.94 67.90 o 2 0 2 8563.77 8851.77 51.29 o 3 0 2 82.99 87.32 1.08 o 4 0 2 8519.41 8501.55 64.22 o 5 0 2 355.38 422.51 2.91 o 6 0 2 65.53 37.25 1.06 o 7 0 2 101.67 117.58 1.99 o 8 0 2 367.05 383.44 3.80 o 9 0 2 27.50 24.60 0.86 o 10 0 2 205.93 200.42 3.27 o 11 0 2 499.80 545.86 5.52 o 12 0 2 72.46 69.51 1.83 o 13 0 2 12.88 14.32 0.81 o 14 0 2 8.50 10.78 0.74 o -15 1 2 0.53 1.45 0.69 o -14 1 2 0.04 0.56 0.71 o -13 1 2 47.80 53.66 1.50 o -12 1 2 264.30 271.07 3.97 o -11 1 2 124.45 124.73 2.75 o -10 1 2 44.97 40.20 1.20 o -9 1 2 26.36 20.29 0.71 o -8 1 2 166.75 170.12 2.39 o -7 1 2 223.16 244.46 2.54 o -6 1 2 3579.00 3609.12 46.55 o -5 1 2 295.40 313.02 2.32 o -4 1 2 2905.74 2898.79 33.45 o -3 1 2 326.57 316.67 1.87 o -2 1 2 7432.14 7498.01 44.58 o -1 1 2 879.63 811.20 2.42 o 0 1 2 8379.05 8064.81 394.36 o 1 1 2 858.88 814.21 2.72 o 2 1 2 0.16 9.35 0.29 o 3 1 2 10.36 14.66 0.44 o 4 1 2 109.11 119.75 1.49 o 5 1 2 92.19 71.66 1.29 o 6 1 2 760.61 856.20 4.77 o 7 1 2 106.36 102.53 1.91 o 8 1 2 0.50 2.96 0.47 o 9 1 2 0.15 0.40 0.60 o 10 1 2 63.24 56.86 1.70 o 11 1 2 50.63 52.44 1.52 o 12 1 2 0.40 0.05 0.36 o 13 1 2 0.01 0.67 0.71 o 14 1 2 1.30 1.69 0.72 o -15 2 2 0.44 -0.54 0.61 o -14 2 2 0.01 0.48 0.62 o -13 2 2 66.37 74.30 2.12 o -12 2 2 38.84 42.77 1.27 o -11 2 2 239.62 229.03 3.57 o -10 2 2 20.51 22.12 0.84 o -9 2 2 8.34 8.72 0.62 o -8 2 2 81.55 82.62 1.81 o -7 2 2 10.66 13.69 0.56 o -6 2 2 267.95 316.48 2.80 o -5 2 2 2523.47 2683.74 7.43 o -4 2 2 546.38 470.21 2.85 o -3 2 2 458.34 419.72 2.48 o -2 2 2 131.41 120.70 1.33 o -1 2 2 4056.26 3951.45 37.44 o 0 2 2 0.29 0.14 0.26 o 1 2 2 1445.21 1300.97 4.20 o 2 2 2 2.98 8.79 0.34 o 3 2 2 155.53 181.32 1.83 o 4 2 2 485.40 437.60 3.08 o 5 2 2 321.41 378.90 3.06 o 6 2 2 184.21 187.32 2.44 o 7 2 2 60.60 57.74 1.59 o 8 2 2 23.95 24.16 0.82 o 9 2 2 145.54 134.66 2.74 o 10 2 2 49.59 48.43 1.46 o 11 2 2 184.41 181.28 3.25 o 12 2 2 10.81 8.85 0.81 o 13 2 2 62.12 62.32 1.82 o 14 2 2 0.00 -0.55 0.56 o -15 3 2 1.47 1.51 0.68 o -14 3 2 3.89 3.88 0.67 o -13 3 2 3.41 4.14 0.69 o -12 3 2 7.43 6.95 0.81 o -11 3 2 41.58 30.22 1.15 o -10 3 2 51.70 58.65 1.69 o -9 3 2 15.27 15.12 0.81 o -8 3 2 72.75 73.90 1.94 o -7 3 2 248.97 247.32 3.05 o -6 3 2 94.31 100.20 1.89 o -5 3 2 58.56 64.29 1.43 o -4 3 2 30.75 54.35 1.27 o -3 3 2 391.86 364.47 2.81 o -2 3 2 6.05 14.04 0.47 o -1 3 2 110.04 142.40 1.69 o 0 3 2 17.58 17.29 0.38 o 1 3 2 221.27 176.94 1.88 o 2 3 2 135.89 117.09 1.64 o 3 3 2 163.28 132.74 1.81 o 4 3 2 7.11 19.42 0.62 o 5 3 2 184.28 186.88 2.51 o 6 3 2 5.93 3.72 0.57 o 7 3 2 14.65 15.47 0.76 o 8 3 2 21.51 25.71 0.93 o 9 3 2 48.97 60.14 1.75 o 10 3 2 228.59 215.34 3.54 o 11 3 2 25.24 23.80 1.05 o 12 3 2 0.33 1.30 0.77 o 13 3 2 0.19 0.13 0.45 o -14 4 2 2.89 2.22 0.71 o -13 4 2 0.04 1.02 0.73 o -12 4 2 0.00 -0.17 0.55 o -11 4 2 0.13 1.58 0.92 o -10 4 2 43.29 44.29 1.29 o -9 4 2 2.29 1.06 0.91 o -8 4 2 6.53 7.55 0.81 o -7 4 2 146.88 135.58 2.62 o -6 4 2 0.63 0.19 0.54 o -5 4 2 0.60 -0.03 0.27 o -4 4 2 78.02 76.36 1.69 o -3 4 2 2016.72 1995.75 7.79 o -2 4 2 0.00 0.99 0.53 o -1 4 2 242.63 327.26 3.04 o 0 4 2 44.64 45.19 0.87 o 1 4 2 76.86 102.40 1.80 o 2 4 2 515.22 528.68 3.98 o 3 4 2 97.52 94.67 1.83 o 4 4 2 87.75 89.08 1.93 o 5 4 2 311.45 307.16 3.58 o 6 4 2 4.33 6.32 0.70 o 7 4 2 180.26 167.10 3.05 o 8 4 2 151.12 149.27 2.95 o 9 4 2 162.49 164.78 3.09 o 10 4 2 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