#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/95/2219599.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_2219599_Fobs loop_ _publ_author_name 'Gayathri, P.' 'Thiruvalluvar, A.' 'Manimekalai, A.' 'Sivakumar, S.' 'Butcher, R. J.' _publ_section_title ; r-2,c-6-Bis(4-chlorophenyl)-t-3-isopropyl-1-nitrosopiperidin-4-one ; _journal_coeditor_code HB2797 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1973 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 93.375 _cell_angle_beta 106.924 _cell_angle_gamma 104.549 _cell_length_a 8.2771 _cell_length_b 11.1921 _cell_length_c 11.2351 _exptl_crystal_F_000 408.00 _reflns_d_resolution_high 0.8036 _[local]_cod_data_source_file hb2797Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ss-13 in P -1 C20H20CL2N2O2 Z=2' _shelx_refln_list_code 4 _shelx_F_calc_maximum 73.45 _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' 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 4331.34 3555.17 6.44 o 2 0 0 4868.16 4695.39 44.61 o 3 0 0 205.83 192.48 1.34 o 4 0 0 15.84 16.10 0.87 o 5 0 0 108.93 110.30 1.09 o 6 0 0 31.39 31.20 0.37 o 7 0 0 62.97 63.90 2.23 o 8 0 0 134.02 133.79 8.29 o 9 0 0 1.74 13.80 6.52 o -9 1 0 42.25 45.84 2.30 o -8 1 0 33.35 36.12 0.99 o -7 1 0 1.89 2.11 0.21 o -6 1 0 67.68 69.90 3.27 o -5 1 0 5.26 6.70 0.43 o -4 1 0 69.00 65.94 0.75 o -3 1 0 898.90 916.03 2.10 o -1 1 0 338.05 400.13 8.05 o 0 1 0 4.46 7.93 0.18 o 1 1 0 67.08 94.32 0.88 o 2 1 0 1468.66 1479.16 8.44 o 3 1 0 6.60 11.17 0.45 o 4 1 0 995.08 976.80 7.55 o 5 1 0 34.09 32.65 0.72 o 6 1 0 2.66 2.64 0.22 o 7 1 0 115.61 109.68 3.81 o 8 1 0 3.69 4.00 0.29 o 9 1 0 5.36 10.05 0.43 o -9 2 0 9.81 12.27 0.33 o -8 2 0 1.04 1.24 0.26 o -7 2 0 0.25 0.31 0.23 o -6 2 0 35.37 30.65 0.77 o -5 2 0 292.82 268.09 1.68 o -4 2 0 157.62 212.37 1.29 o -3 2 0 314.25 392.61 3.38 o -2 2 0 5395.57 4986.79 72.36 o -1 2 0 1568.84 1535.05 2.78 o 0 2 0 1024.67 1041.46 9.81 o 1 2 0 416.53 454.94 2.31 o 2 2 0 1143.49 1297.52 29.64 o 3 2 0 143.90 156.12 2.83 o 4 2 0 89.42 80.34 1.14 o 5 2 0 13.73 10.73 0.56 o 6 2 0 306.20 268.74 1.12 o 7 2 0 0.76 2.35 0.26 o 8 2 0 43.53 52.79 0.57 o -9 3 0 0.00 0.08 0.19 o -8 3 0 5.39 5.81 0.29 o -7 3 0 22.97 21.72 0.45 o -6 3 0 95.85 72.77 1.08 o -5 3 0 85.72 92.55 1.06 o -4 3 0 66.27 53.20 2.65 o -3 3 0 1132.60 1347.74 16.83 o -2 3 0 1085.51 1058.46 5.54 o -1 3 0 278.63 330.93 2.34 o 0 3 0 121.13 148.67 2.00 o 1 3 0 84.76 78.37 1.17 o 2 3 0 1.98 5.05 0.26 o 3 3 0 1827.53 1880.17 18.68 o 4 3 0 220.80 200.18 11.21 o 5 3 0 0.29 0.54 0.17 o 6 3 0 1.11 0.82 0.26 o 7 3 0 71.08 67.36 2.52 o 8 3 0 2.38 2.05 0.36 o -9 4 0 0.53 0.06 0.23 o -8 4 0 0.03 -0.01 0.28 o -7 4 0 40.08 38.04 0.56 o -6 4 0 132.39 128.76 5.52 o -5 4 0 26.15 24.74 0.67 o -4 4 0 59.95 74.10 9.59 o -3 4 0 203.29 177.75 0.79 o -2 4 0 438.51 475.27 3.48 o -1 4 0 739.21 856.89 12.24 o 0 4 0 33.15 41.50 0.51 o 1 4 0 1019.41 1214.61 21.33 o 2 4 0 271.94 276.07 9.26 o 3 4 0 33.17 40.13 1.17 o 4 4 0 1.59 0.86 0.40 o 5 4 0 192.03 175.67 0.90 o 6 4 0 0.31 0.58 0.22 o 7 4 0 9.90 11.73 0.30 o -9 5 0 16.67 19.31 0.90 o -8 5 0 44.30 41.67 2.70 o -7 5 0 34.46 29.04 0.42 o -6 5 0 681.57 674.90 13.61 o -5 5 0 64.33 76.94 4.90 o -4 5 0 260.24 277.65 6.43 o -3 5 0 2.47 4.82 1.70 o -2 5 0 337.73 307.39 1.41 o -1 5 0 405.52 464.47 1.69 o 0 5 0 119.21 143.34 1.77 o 1 5 0 886.96 917.35 12.66 o 2 5 0 318.05 321.60 7.88 o 3 5 0 80.14 77.18 1.40 o 4 5 0 184.32 192.19 1.15 o 5 5 0 202.63 177.96 2.32 o 6 5 0 39.38 36.23 0.50 o 7 5 0 12.38 15.47 0.39 o -9 6 0 0.19 0.28 0.20 o -8 6 0 144.18 145.69 1.20 o -7 6 0 1.69 1.72 0.23 o -6 6 0 32.10 30.71 0.87 o -5 6 0 85.02 77.95 1.19 o -4 6 0 615.37 582.99 10.14 o -3 6 0 37.45 36.79 0.67 o -2 6 0 1088.55 1005.36 23.05 o -1 6 0 828.07 911.38 9.16 o 0 6 0 105.42 121.30 4.53 o 1 6 0 927.45 968.49 18.26 o 2 6 0 3.55 4.73 0.34 o 3 6 0 34.91 29.84 0.49 o 4 6 0 285.60 276.31 1.42 o 5 6 0 68.86 63.14 0.96 o 6 6 0 2.71 4.11 0.62 o 7 6 0 10.43 8.01 0.24 o -9 7 0 6.94 7.29 0.28 o -8 7 0 25.48 24.93 0.35 o -7 7 0 21.49 21.43 0.45 o -6 7 0 7.04 5.25 0.44 o -5 7 0 2.56 2.58 0.23 o -4 7 0 16.57 15.36 0.54 o -3 7 0 14.37 12.59 0.80 o -2 7 0 0.45 7.61 2.92 o -1 7 0 210.81 227.07 8.88 o 0 7 0 1730.69 1698.86 74.83 o 1 7 0 660.67 644.75 3.91 o 2 7 0 4264.50 4101.32 5.05 o 3 7 0 462.11 407.70 2.86 o 4 7 0 12.65 9.98 0.27 o 5 7 0 64.51 62.99 2.00 o 6 7 0 4.50 1.98 0.26 o -9 8 0 42.53 48.73 1.15 o -8 8 0 6.54 7.60 0.26 o -7 8 0 6.20 6.00 0.35 o -6 8 0 9.54 9.45 0.63 o -5 8 0 1.07 2.35 0.32 o -4 8 0 273.07 221.86 1.10 o -3 8 0 10.07 15.05 0.68 o -2 8 0 274.85 252.47 20.69 o -1 8 0 166.64 153.84 1.66 o 0 8 0 917.97 819.74 3.69 o 1 8 0 88.50 89.21 1.94 o 2 8 0 19.69 13.55 0.70 o 3 8 0 95.36 88.80 4.03 o 4 8 0 95.24 103.00 0.94 o 5 8 0 0.03 0.05 0.37 o 6 8 0 3.78 7.99 0.33 o -8 9 0 25.87 31.40 0.41 o -7 9 0 1.27 3.11 0.32 o -6 9 0 3.48 2.19 0.52 o -5 9 0 42.64 42.47 1.84 o -4 9 0 55.76 51.11 1.04 o -3 9 0 61.45 50.07 0.69 o -2 9 0 52.60 47.54 4.44 o -1 9 0 15.05 11.37 0.84 o 0 9 0 93.61 92.11 13.89 o 1 9 0 45.98 48.50 6.17 o 2 9 0 28.09 27.65 0.65 o 3 9 0 12.95 12.05 0.43 o 4 9 0 90.28 90.56 1.06 o 5 9 0 16.92 12.11 0.42 o -8 10 0 1.97 2.65 0.22 o -7 10 0 7.89 8.86 0.27 o -6 10 0 12.94 8.34 0.71 o -5 10 0 32.74 26.85 0.48 o -4 10 0 56.37 57.08 4.04 o -3 10 0 2.47 2.48 0.77 o -2 10 0 0.01 0.16 0.46 o -1 10 0 227.38 183.58 4.33 o 0 10 0 0.86 0.39 0.34 o 1 10 0 6.96 8.47 0.73 o 2 10 0 113.94 115.78 6.15 o 3 10 0 14.16 14.20 0.81 o 4 10 0 0.51 -0.08 0.21 o -7 11 0 0.85 1.18 0.23 o -6 11 0 29.58 32.19 0.76 o -5 11 0 41.49 45.90 0.88 o -4 11 0 39.86 40.79 3.60 o -3 11 0 73.35 81.69 2.32 o -2 11 0 6.37 5.62 0.44 o -1 11 0 83.12 73.81 0.85 o 0 11 0 6.64 6.93 1.32 o 1 11 0 6.62 7.89 0.48 o 2 11 0 0.24 0.99 0.36 o 3 11 0 99.56 125.46 4.65 o -7 12 0 0.01 0.54 0.26 o -6 12 0 27.42 26.93 1.47 o -5 12 0 1.03 1.22 0.24 o -4 12 0 200.47 174.87 4.93 o -3 12 0 84.09 82.71 1.09 o -2 12 0 12.12 15.50 0.57 o -1 12 0 0.29 0.13 0.26 o 0 12 0 29.35 25.97 1.69 o 1 12 0 88.42 89.67 0.88 o 2 12 0 0.06 0.15 0.26 o -5 13 0 10.84 13.17 0.71 o -4 13 0 112.18 131.28 10.27 o -3 13 0 20.60 18.57 0.52 o -2 13 0 221.39 233.39 1.41 o -1 13 0 27.51 32.44 0.37 o 0 13 0 43.14 51.59 0.55 o 0 -13 1 97.34 129.05 4.45 o 1 -13 1 11.76 13.72 0.46 o 2 -13 1 32.47 41.72 0.65 o 3 -13 1 10.10 8.37 0.39 o 4 -13 1 0.35 0.37 0.20 o 5 -13 1 24.88 29.64 1.19 o -2 -12 1 16.84 26.34 0.47 o -1 -12 1 2.90 4.15 0.36 o 0 -12 1 9.03 12.25 0.33 o 1 -12 1 26.07 30.90 0.68 o 2 -12 1 13.70 11.69 0.54 o 3 -12 1 2.53 1.27 0.40 o 4 -12 1 53.68 54.11 3.09 o 5 -12 1 3.87 4.49 0.24 o 6 -12 1 4.93 6.94 0.32 o -3 -11 1 48.72 50.93 0.44 o -2 -11 1 0.58 0.82 0.36 o -1 -11 1 37.61 46.32 0.76 o 0 -11 1 13.06 12.44 1.72 o 1 -11 1 106.17 105.97 1.62 o 2 -11 1 1.31 0.54 0.36 o 3 -11 1 0.01 0.98 0.32 o 4 -11 1 11.82 14.02 0.44 o 5 -11 1 49.20 49.64 0.53 o 6 -11 1 2.52 2.74 0.33 o 7 -11 1 21.44 22.50 0.53 o -4 -10 1 80.81 79.88 0.83 o -3 -10 1 183.50 192.59 3.57 o -2 -10 1 192.37 186.79 10.09 o -1 -10 1 879.82 818.05 30.50 o 0 -10 1 12.76 12.37 1.43 o 1 -10 1 29.95 32.79 2.72 o 2 -10 1 8.89 4.86 0.43 o 3 -10 1 134.46 121.59 0.92 o 4 -10 1 51.11 46.52 2.10 o 5 -10 1 20.92 24.25 1.80 o 6 -10 1 60.87 64.12 3.35 o 7 -10 1 1.80 3.11 0.34 o 8 -10 1 15.98 18.54 0.29 o -5 -9 1 17.35 18.73 0.48 o -4 -9 1 53.11 48.32 0.55 o -3 -9 1 9.67 12.75 1.49 o -2 -9 1 161.93 148.34 1.12 o -1 -9 1 79.43 79.33 2.65 o 0 -9 1 81.69 75.52 2.37 o 1 -9 1 222.37 169.52 1.39 o 2 -9 1 0.34 0.37 0.29 o 3 -9 1 595.41 524.44 15.81 o 4 -9 1 23.48 17.01 0.36 o 5 -9 1 58.22 52.30 1.08 o 6 -9 1 50.91 44.93 2.74 o 7 -9 1 14.26 13.40 0.45 o 8 -9 1 0.00 -0.18 0.19 o -6 -8 1 91.68 106.22 0.86 o -5 -8 1 1.46 1.19 0.27 o -4 -8 1 13.27 14.62 0.45 o -3 -8 1 26.15 20.05 1.06 o -2 -8 1 10.23 5.59 0.52 o -1 -8 1 252.52 261.96 1.34 o 0 -8 1 213.66 190.09 17.12 o 1 -8 1 563.01 533.95 70.23 o 2 -8 1 145.83 153.82 12.65 o 3 -8 1 9.87 8.52 0.64 o 4 -8 1 179.85 152.86 5.59 o 5 -8 1 503.12 412.87 3.28 o 6 -8 1 0.15 0.38 0.49 o 7 -8 1 58.92 54.17 2.85 o 8 -8 1 0.53 0.38 0.20 o 9 -8 1 0.02 0.32 0.22 o -6 -7 1 1.65 2.03 0.26 o -5 -7 1 3.91 2.71 0.28 o -4 -7 1 3.99 3.53 0.55 o -3 -7 1 386.21 355.78 2.78 o -2 -7 1 120.42 120.62 1.24 o -1 -7 1 29.02 26.18 0.55 o 0 -7 1 569.87 616.99 4.85 o 1 -7 1 6.36 6.44 0.50 o 2 -7 1 1643.86 1598.12 142.87 o 3 -7 1 301.63 302.80 20.30 o 4 -7 1 45.10 46.98 1.43 o 5 -7 1 53.75 44.69 1.26 o 6 -7 1 0.03 0.05 0.41 o 7 -7 1 0.72 0.31 0.27 o 8 -7 1 62.33 59.93 4.29 o 9 -7 1 3.69 3.40 0.18 o -7 -6 1 6.63 8.42 0.86 o -6 -6 1 29.35 22.34 0.64 o -5 -6 1 13.94 11.24 0.47 o -4 -6 1 0.52 1.17 0.32 o -3 -6 1 37.18 44.78 2.52 o -2 -6 1 160.85 151.65 1.07 o -1 -6 1 1.46 0.72 0.29 o 0 -6 1 1130.34 1162.15 16.47 o 1 -6 1 14.08 30.79 0.64 o 2 -6 1 535.64 513.47 12.72 o 3 -6 1 152.54 157.42 4.19 o 4 -6 1 4.26 8.82 0.49 o 5 -6 1 61.89 60.54 6.02 o 6 -6 1 12.78 10.33 0.30 o 7 -6 1 0.03 -0.08 0.25 o 8 -6 1 16.91 14.79 0.71 o 9 -6 1 0.19 -0.10 0.18 o -7 -5 1 13.25 14.82 0.32 o -6 -5 1 146.43 121.04 1.02 o -5 -5 1 2.27 1.58 0.38 o -4 -5 1 1.39 0.67 0.24 o -3 -5 1 1471.77 1471.75 8.27 o -2 -5 1 587.12 671.44 9.73 o -1 -5 1 8.42 7.24 0.41 o 0 -5 1 1055.71 1092.51 3.35 o 1 -5 1 302.03 306.37 5.57 o 2 -5 1 503.63 483.98 8.64 o 3 -5 1 1.00 0.77 0.24 o 4 -5 1 352.73 353.22 1.82 o 5 -5 1 22.63 28.15 2.54 o 6 -5 1 4.85 6.87 0.27 o 7 -5 1 14.80 13.65 0.35 o 8 -5 1 0.04 0.19 0.33 o 9 -5 1 1.41 1.71 0.21 o -8 -4 1 22.98 25.09 0.43 o -7 -4 1 10.27 8.10 0.47 o -6 -4 1 29.84 33.19 0.40 o -5 -4 1 542.39 476.84 7.36 o -4 -4 1 97.34 87.17 1.10 o -3 -4 1 171.64 145.46 2.51 o -2 -4 1 166.84 196.26 8.14 o -1 -4 1 1866.81 2114.44 22.87 o 0 -4 1 1735.48 1939.15 54.07 o 1 -4 1 193.45 178.32 6.35 o 2 -4 1 259.22 266.85 0.94 o 3 -4 1 57.70 67.71 0.67 o 4 -4 1 3.12 2.50 0.38 o 5 -4 1 4.24 6.57 0.53 o 6 -4 1 55.58 61.03 0.94 o 7 -4 1 6.96 5.91 0.30 o 8 -4 1 0.88 0.21 0.27 o 9 -4 1 5.65 5.69 0.20 o -8 -3 1 14.28 19.06 2.02 o -7 -3 1 21.75 19.63 0.42 o -6 -3 1 64.91 58.50 1.56 o -5 -3 1 117.47 121.44 0.80 o -4 -3 1 293.27 272.88 5.29 o -3 -3 1 12.90 13.47 1.01 o -2 -3 1 639.94 677.31 9.46 o 0 -3 1 2118.93 2320.04 7.17 o 1 -3 1 4740.86 4510.44 7.67 o 2 -3 1 476.49 391.91 6.53 o 3 -3 1 80.94 88.75 0.74 o 4 -3 1 441.07 460.74 15.94 o 5 -3 1 69.70 60.98 0.92 o 6 -3 1 27.56 28.88 0.47 o 7 -3 1 0.72 1.37 0.27 o 8 -3 1 32.94 37.53 1.25 o 9 -3 1 3.63 3.53 0.37 o -8 -2 1 7.89 11.98 0.58 o -7 -2 1 107.74 92.43 0.72 o -6 -2 1 247.82 226.31 1.41 o -5 -2 1 221.51 220.33 1.88 o -4 -2 1 258.29 198.90 8.84 o -3 -2 1 1.74 2.11 0.17 o -2 -2 1 61.17 82.50 8.65 o -1 -2 1 47.67 66.75 6.93 o 0 -2 1 1207.16 1301.07 4.40 o 2 -2 1 1800.89 1858.73 17.40 o 3 -2 1 918.21 892.91 3.16 o 4 -2 1 0.39 8.32 4.43 o 5 -2 1 448.15 465.11 2.28 o 6 -2 1 39.90 50.11 0.52 o 7 -2 1 1.88 0.76 0.22 o 8 -2 1 8.35 7.28 0.49 o 9 -2 1 9.21 7.88 0.63 o -9 -1 1 0.98 2.77 0.40 o -8 -1 1 46.30 38.69 1.03 o -7 -1 1 81.37 77.97 0.57 o -6 -1 1 162.72 159.99 3.41 o -5 -1 1 15.12 15.40 0.57 o -4 -1 1 127.54 131.87 3.65 o -3 -1 1 194.53 212.70 5.62 o -2 -1 1 2055.17 2023.33 8.09 o -1 -1 1 94.54 96.81 5.54 o 0 -1 1 1382.91 1229.02 1.95 o 1 -1 1 367.95 368.26 1.53 o 2 -1 1 3292.30 2912.79 73.00 o 3 -1 1 2121.73 2231.28 16.25 o 4 -1 1 129.27 141.01 4.16 o 5 -1 1 169.04 192.60 1.46 o 6 -1 1 1.79 2.44 0.20 o 7 -1 1 109.22 117.06 2.59 o 8 -1 1 29.24 29.37 1.84 o 9 -1 1 1.51 3.23 1.27 o -9 0 1 1.59 11.92 6.48 o -8 0 1 84.55 95.59 0.73 o -7 0 1 13.85 11.17 0.33 o -6 0 1 1.00 1.55 0.25 o -5 0 1 811.40 792.19 2.83 o -4 0 1 202.48 244.49 0.95 o -3 0 1 511.14 538.43 3.49 o -2 0 1 208.53 263.42 2.08 o -1 0 1 599.42 650.63 2.33 o 0 0 1 35.08 52.95 0.44 o 1 0 1 351.47 335.45 1.54 o 2 0 1 5020.17 4804.12 7.54 o 3 0 1 367.44 364.51 1.97 o 4 0 1 733.80 749.12 3.51 o 5 0 1 424.73 465.23 2.16 o 6 0 1 63.82 65.99 0.62 o 7 0 1 0.41 1.15 0.25 o 8 0 1 1.84 2.34 0.64 o 9 0 1 3.70 4.55 0.37 o -9 1 1 29.77 30.92 0.92 o -8 1 1 114.34 98.41 0.75 o -7 1 1 271.31 254.60 2.59 o -6 1 1 35.47 34.23 0.75 o -5 1 1 52.61 49.26 0.76 o -4 1 1 118.30 116.87 0.75 o -3 1 1 103.03 107.27 1.15 o -2 1 1 28.53 34.31 0.59 o -1 1 1 2608.38 2570.55 3.86 o 0 1 1 1756.53 1818.64 13.13 o 1 1 1 9.80 14.98 0.44 o 2 1 1 928.72 1010.96 4.00 o 3 1 1 77.41 110.09 3.71 o 4 1 1 113.92 116.02 1.80 o 5 1 1 206.22 222.24 1.79 o 6 1 1 1.10 1.10 0.54 o 7 1 1 2.70 2.83 0.29 o 8 1 1 16.42 23.71 0.44 o -9 2 1 0.04 0.67 0.21 o -8 2 1 2.51 4.02 0.26 o -7 2 1 70.41 70.76 2.51 o -6 2 1 31.00 25.88 0.71 o -5 2 1 6.51 3.83 0.41 o -4 2 1 0.40 4.08 0.35 o -3 2 1 48.77 43.60 2.56 o -2 2 1 1239.32 1226.12 3.13 o -1 2 1 4942.95 4729.18 7.73 o 0 2 1 4.39 8.71 0.31 o 1 2 1 469.74 584.68 2.85 o 2 2 1 566.40 666.76 8.74 o 3 2 1 464.67 505.56 1.70 o 4 2 1 38.60 33.72 0.78 o 5 2 1 0.54 0.69 0.21 o 6 2 1 219.34 210.37 1.04 o 7 2 1 29.98 27.61 0.43 o 8 2 1 1.01 3.62 1.84 o -10 3 1 22.81 25.16 0.42 o -9 3 1 0.20 0.47 0.25 o -8 3 1 2.08 1.08 0.24 o -7 3 1 41.89 44.75 1.26 o -6 3 1 0.20 0.47 0.43 o -5 3 1 949.72 883.38 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