#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/24/2202485.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_2202485_Fobs loop_ _publ_author_name 'Sharon, Ashoke' 'Srivastava, Tumul' 'Katti, B. S.' 'Maulik, Prakas R.' _publ_section_title ; 2-(4-Chlorophenyl)-3-cyclohexylthiazolidin-4-one ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1239 _journal_page_last o1240 _journal_volume 59 _journal_year 2003 _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 97.330 _cell_angle_gamma 90.000 _cell_length_a 17.6000 _cell_length_b 9.7750 _cell_length_c 17.0890 _exptl_crystal_F_000 1248.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file ci6252Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' c:\xscans\S002338 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 294.53 _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 2 0 0 16992.95 17421.01 179.02 o 4 0 0 5.47 23.03 10.77 o 6 0 0 16217.06 15832.65 265.70 o 8 0 0 1820.74 2026.79 71.51 o 10 0 0 1219.52 1394.26 54.70 o 12 0 0 12391.29 12653.88 226.48 o 14 0 0 797.69 925.81 38.19 o 16 0 0 1151.14 1122.98 39.76 o 18 0 0 458.86 514.34 47.39 o 20 0 0 17.31 79.14 31.28 o 1 1 0 147.44 166.40 3.72 o 3 1 0 5181.04 5146.76 90.66 o 5 1 0 258.72 210.63 10.89 o 7 1 0 5535.17 5768.68 128.53 o 9 1 0 879.98 897.48 41.45 o 11 1 0 237.70 271.78 16.11 o 13 1 0 1284.19 1259.94 43.54 o 15 1 0 1.66 -2.14 13.08 o 17 1 0 9.39 2.34 25.34 o 19 1 0 223.86 239.79 27.73 o 21 1 0 2.41 -14.33 19.65 o 0 2 0 15638.58 14363.34 213.67 o 2 2 0 8260.48 8374.20 177.52 o 4 2 0 21993.54 21908.86 300.90 o 6 2 0 15813.18 16428.88 276.62 o 8 2 0 1738.80 1910.88 65.70 o 10 2 0 47.12 37.25 16.74 o 12 2 0 0.15 -18.55 18.55 o 14 2 0 5.58 20.04 20.98 o 16 2 0 14.87 -9.04 32.77 o 18 2 0 105.78 125.81 40.16 o 20 2 0 35.80 121.49 40.79 o 1 3 0 34922.36 33130.04 257.69 o 3 3 0 2809.22 2927.22 119.92 o 5 3 0 41.57 -3.69 12.57 o 7 3 0 6214.75 5987.57 175.56 o 9 3 0 374.32 319.92 23.42 o 11 3 0 342.07 376.66 32.22 o 13 3 0 6579.12 6856.56 151.12 o 15 3 0 1243.31 1177.05 40.08 o 17 3 0 21.91 19.57 40.94 o 19 3 0 574.63 593.63 52.49 o 0 4 0 11310.18 10918.40 227.43 o 2 4 0 718.52 716.15 27.43 o 4 4 0 5178.06 5104.74 160.71 o 6 4 0 6497.04 6739.08 179.88 o 8 4 0 3092.40 2657.52 116.38 o 10 4 0 493.66 476.86 27.90 o 12 4 0 40.46 44.09 24.60 o 14 4 0 50.86 53.91 18.07 o 16 4 0 0.02 50.53 31.83 o 18 4 0 7.92 0.00 37.09 o 20 4 0 1.41 -10.84 35.44 o 1 5 0 1467.67 1725.23 49.59 o 3 5 0 2759.13 2787.97 123.54 o 5 5 0 257.53 287.46 22.71 o 7 5 0 2316.18 2474.10 112.61 o 9 5 0 3916.38 4011.54 131.39 o 11 5 0 2.17 2.83 19.80 o 13 5 0 73.70 74.97 20.20 o 15 5 0 301.02 318.90 43.46 o 17 5 0 2.41 21.85 33.08 o 19 5 0 106.86 78.35 41.41 o 0 6 0 711.89 670.80 29.00 o 2 6 0 1016.89 951.27 34.89 o 4 6 0 4203.19 4247.53 135.95 o 6 6 0 2672.06 2680.23 105.23 o 8 6 0 65.36 50.69 21.06 o 10 6 0 1069.47 971.31 38.19 o 12 6 0 53.18 55.09 18.78 o 14 6 0 0.59 19.57 24.99 o 16 6 0 50.53 32.69 39.14 o 18 6 0 12.31 35.21 34.81 o 1 7 0 0.53 -10.82 14.16 o 3 7 0 372.27 472.45 28.61 o 5 7 0 990.90 1093.44 40.24 o 7 7 0 855.95 718.11 33.79 o 9 7 0 6.30 -17.45 17.45 o 11 7 0 65.93 57.13 32.69 o 13 7 0 53.27 58.07 30.10 o 15 7 0 23.87 -23.89 36.86 o 17 7 0 2.91 -26.80 26.80 o 0 8 0 504.05 564.48 31.67 o 2 8 0 3169.72 3197.24 105.54 o 4 8 0 295.45 314.18 27.43 o 6 8 0 14.41 5.82 18.62 o 8 8 0 0.25 16.66 16.58 o 10 8 0 271.78 324.79 46.37 o 12 8 0 161.20 123.38 41.02 o 14 8 0 102.19 148.21 34.97 o 16 8 0 6.89 -18.47 36.54 o 1 9 0 0.73 -7.42 12.28 o 3 9 0 3.35 5.58 16.97 o 5 9 0 26.04 49.74 31.20 o 7 9 0 147.60 104.20 38.19 o 9 9 0 69.62 63.50 35.44 o 11 9 0 31.70 41.18 37.64 o 13 9 0 0.21 13.67 31.91 o 0 10 0 49.63 -9.35 39.45 o 2 10 0 5.96 41.41 30.57 o 4 10 0 26.05 24.44 29.78 o 6 10 0 25.68 19.65 30.41 o 8 10 0 12.29 45.74 40.55 o 10 10 0 0.33 3.61 39.53 o 12 10 0 0.01 -22.87 38.59 o 1 11 0 19.09 22.02 25.35 o 3 11 0 116.95 122.28 35.99 o 5 11 0 26.64 40.86 33.71 o 7 11 0 5.97 11.08 33.08 o 0 12 0 18.99 13.36 33.24 o 2 12 0 27.14 7.15 43.85 o -21 1 1 173.15 155.64 30.70 o -19 1 1 72.73 92.33 25.27 o -17 1 1 1011.19 995.42 112.69 o -15 1 1 399.72 446.28 20.67 o -13 1 1 87.77 100.11 15.36 o -11 1 1 1290.67 1198.82 32.12 o -9 1 1 6061.61 5855.48 134.97 o -7 1 1 2739.44 2901.70 85.90 o -5 1 1 9229.71 9352.57 140.63 o -3 1 1 13511.18 13090.92 144.00 o -1 1 1 3755.47 3705.66 45.48 o 1 1 1 85.77 85.01 3.57 o 3 1 1 32984.04 31479.58 223.72 o 5 1 1 181.06 209.68 10.67 o 7 1 1 6.80 -1.70 13.75 o 9 1 1 6278.04 6414.50 123.03 o 11 1 1 11624.65 11461.26 159.91 o 13 1 1 0.23 3.03 12.86 o 15 1 1 96.91 125.56 35.01 o 17 1 1 819.25 819.37 36.70 o 19 1 1 63.53 64.76 41.85 o 21 1 1 37.08 22.33 23.17 o -20 2 1 2.81 36.62 35.36 o -18 2 1 829.73 746.09 53.91 o -16 2 1 901.91 897.13 35.60 o -14 2 1 664.00 574.30 32.61 o -12 2 1 1549.90 1473.00 49.82 o -10 2 1 465.13 406.44 24.44 o -8 2 1 1828.29 1928.64 73.63 o -6 2 1 914.15 923.38 39.14 o -4 2 1 1061.82 1140.11 44.16 o -2 2 1 86747.30 78577.39 510.49 o 0 2 1 3594.89 3563.04 92.73 o 2 2 1 5904.89 5800.77 150.10 o 4 2 1 36521.30 36269.76 388.37 o 6 2 1 277.54 233.71 16.90 o 8 2 1 183.98 136.90 18.15 o 10 2 1 8642.76 8336.01 196.31 o 12 2 1 151.30 184.83 23.03 o 14 2 1 21.93 55.95 21.69 o 16 2 1 981.20 1077.01 56.74 o 18 2 1 1.79 12.57 31.51 o 20 2 1 14.10 7.94 29.55 o -19 3 1 43.73 33.01 38.11 o -17 3 1 344.98 373.52 46.44 o -15 3 1 85.50 49.04 19.41 o -13 3 1 1295.12 1215.16 44.79 o -11 3 1 169.26 183.03 22.63 o -9 3 1 80.80 110.02 25.38 o -7 3 1 9317.23 10293.80 224.83 o -5 3 1 20968.83 21327.56 312.93 o -3 3 1 7946.80 8024.26 186.80 o -1 3 1 14808.97 14611.77 174.65 o 1 3 1 3206.63 3519.46 92.57 o 3 3 1 5983.89 6060.42 169.43 o 5 3 1 1610.54 1707.42 65.07 o 7 3 1 6571.05 6575.07 183.97 o 9 3 1 43.29 20.59 20.35 o 11 3 1 214.99 213.75 23.89 o 13 3 1 270.57 282.83 27.27 o 15 3 1 229.99 191.36 22.24 o 17 3 1 314.13 370.29 41.81 o 19 3 1 39.58 18.31 39.06 o -20 4 1 91.98 173.04 40.79 o -18 4 1 530.19 557.17 49.67 o -16 4 1 1.63 41.81 39.69 o -14 4 1 2.41 23.89 18.62 o -12 4 1 58.81 72.61 19.88 o -10 4 1 11.78 -17.52 17.52 o -8 4 1 1035.80 1058.46 39.06 o -6 4 1 4221.97 3734.84 142.16 o -4 4 1 334.92 348.76 21.06 o -2 4 1 10.62 28.05 11.63 o 0 4 1 42.27 44.78 9.95 o 2 4 1 242.10 286.44 18.39 o 4 4 1 10890.28 10938.20 230.57 o 6 4 1 2950.45 3141.92 125.34 o 8 4 1 13.61 5.74 14.54 o 10 4 1 2023.26 1966.05 94.85 o 12 4 1 30.84 58.62 20.90 o 14 4 1 2.31 -18.70 18.70 o 16 4 1 310.24 306.80 38.82 o 18 4 1 16.89 4.64 32.69 o 20 4 1 12.54 -30.65 30.65 o -19 5 1 97.37 86.92 45.50 o -17 5 1 63.51 118.74 30.96 o -15 5 1 205.97 227.82 41.02 o -13 5 1 1488.34 1463.65 66.09 o -11 5 1 332.32 403.06 28.45 o -9 5 1 1.76 -4.87 18.39 o -7 5 1 598.39 507.82 27.19 o -5 5 1 5545.17 5898.37 162.12 o -3 5 1 5940.07 5945.37 166.21 o -1 5 1 271.65 271.72 14.72 o 1 5 1 1591.98 1629.74 78.19 o 3 5 1 60.01 33.95 22.71 o 5 5 1 3354.20 2959.91 122.44 o 7 5 1 1522.28 1466.48 51.94 o 9 5 1 3674.21 3538.62 123.77 o 11 5 1 3315.71 3181.13 106.17 o 13 5 1 536.06 492.81 30.10 o 15 5 1 261.46 333.83 41.57 o 17 5 1 586.00 594.81 51.55 o 19 5 1 0.69 -16.97 32.38 o -18 6 1 15.89 34.50 36.23 o -16 6 1 0.19 -8.33 31.75 o -14 6 1 140.39 164.32 37.41 o -12 6 1 626.30 550.02 31.12 o -10 6 1 271.69 231.75 25.23 o -8 6 1 22.26 38.82 19.49 o -6 6 1 7.08 -16.42 18.00 o -4 6 1 2955.98 3077.32 119.29 o -2 6 1 726.49 742.55 30.49 o 0 6 1 38.10 15.51 12.57 o 2 6 1 902.05 1035.12 43.46 o 4 6 1 430.85 458.31 29.31 o 6 6 1 149.11 127.86 20.75 o 8 6 1 2817.84 2636.22 100.82 o 10 6 1 512.12 462.87 29.86 o 12 6 1 260.66 267.98 23.03 o 14 6 1 55.43 56.19 35.13 o 16 6 1 0.85 11.87 34.34 o 18 6 1 101.83 59.65 51.94 o -17 7 1 27.54 -5.97 43.38 o -15 7 1 176.05 146.80 47.86 o -13 7 1 201.00 184.13 39.69 o -11 7 1 631.76 595.13 44.64 o -9 7 1 2223.93 2243.45 81.81 o -7 7 1 42.86 24.05 20.43 o -5 7 1 262.15 245.97 25.62 o -3 7 1 1842.49 1772.57 60.35 o -1 7 1 218.11 258.98 16.67 o 1 7 1 186.33 196.60 16.20 o 3 7 1 1271.91 1196.30 43.22 o 5 7 1 400.07 383.73 28.05 o 7 7 1 2191.95 2254.06 89.12 o 9 7 1 405.10 337.68 26.48 o 11 7 1 35.07 29.31 30.33 o 13 7 1 716.62 726.13 51.16 o 15 7 1 1.06 2.83 31.28 o 17 7 1 56.64 117.33 34.97 o -16 8 1 41.23 8.96 40.86 o -14 8 1 89.10 79.69 40.16 o -12 8 1 4.26 -10.53 32.46 o -10 8 1 112.15 91.63 41.02 o -8 8 1 299.30 228.05 23.50 o -6 8 1 1166.36 1217.60 42.04 o -4 8 1 251.64 222.40 24.68 o -2 8 1 676.79 826.95 38.19 o 0 8 1 37.34 48.30 14.84 o 2 8 1 4.86 32.77 22.16 o 4 8 1 11.06 -24.13 24.91 o 6 8 1 73.62 44.56 23.97 o 8 8 1 1.26 20.83 34.97 o 10 8 1 366.38 424.36 45.42 o 12 8 1 10.09 0.16 34.89 o 14 8 1 3.03 3.14 31.12 o -13 9 1 112.43 169.90 45.27 o -11 9 1 49.46 12.02 40.24 o -9 9 1 41.56 23.10 34.97 o -7 9 1 39.60 31.51 30.26 o -5 9 1 4.76 35.44 27.98 o -3 9 1 93.78 128.80 20.43 o -1 9 1 2.09 -14.84 14.84 o 1 9 1 226.77 229.24 16.89 o 3 9 1 222.43 209.27 38.66 o 5 9 1 988.63 941.14 59.02 o 7 9 1 51.03 12.26 43.30 o 9 9 1 148.13 146.33 34.66 o 11 9 1 11.56 4.64 34.03 o 13 9 1 50.85 12.97 40.79 o -12 10 1 256.79 307.43 54.77 o -10 10 1 60.23 12.02 33.95 o -8 10 1 0.43 11.87 31.59 o -6 10 1 36.93 -1.02 35.91 o -4 10 1 30.62 9.82 32.69 o -2 10 1 112.13 18.23 46.44 o 0 10 1 465.69 561.08 54.77 o 2 10 1 34.72 0.00 44.95 o 4 10 1 39.06 28.29 33.56 o 6 10 1 100.58 113.63 45.58 o 8 10 1 29.21 70.81 34.81 o 10 10 1 75.59 115.05 40.71 o -7 11 1 19.90 81.65 35.60 o -5 11 1 0.62 -7.07 29.16 o -3 11 1 26.52 30.10 37.25 o -1 11 1 198.43 212.62 37.84 o 1 11 1 16.09 -5.86 24.61 o 3 11 1 9.76 38.59 34.34 o 5 11 1 2.65 29.86 33.95 o 7 11 1 4.59 26.40 36.62 o 0 12 1 3.12 15.69 24.49 o -20 0 2 440.42 523.61 55.64 o -18 0 2 3.42 -2.51 31.51 o -16 0 2 19.95 35.05 18.94 o -14 0 2 5912.33 5518.65 139.02 o -12 0 2 39.61 41.57 18.70 o -10 0 2 847.65 920.15 38.74 o -8 0 2 22781.43 22342.50 316.62 o -6 0 2 10072.10 10186.46 214.38 o -4 0 2 15767.35 16227.22 239.29 o -2 0 2 460.34 527.94 21.14 o 0 0 2 801.38 820.30 20.05 o 2 0 2 22.31 45.97 8.25 o 4 0 2 25950.59 26594.74 317.64 o 6 0 2 2110.74 2215.63 73.24 o 8 0 2 117.73 154.81 17.84 o 10 0 2 117.45 112.46 21.30 o 12 0 2 2496.56 2856.49 118.04 o 14 0 2 793.96 793.87 35.60 o 16 0 2 6.75 -20.83 31.20 o 18 0 2 3.34 -21.53 27.35 o 20 0 2 1835.18 1882.35 83.22 o -21 1 2 43.12 96.46 30.71 o -19 1 2 17.68 16.75 22.71 o -17 1 2 3.05 -6.95 21.02 o -15 1 2 1760.14 1825.25 150.69 o -13 1 2 2129.09 2196.39 70.82 o -11 1 2 439.99 478.30 19.00 o -9 1 2 2349.57 2203.77 63.40 o -7 1 2 970.85 916.28 27.72 o -5 1 2 15378.07 15174.69 212.81 o -3 1 2 303.40 314.60 14.50 o -1 1 2 32087.88 28448.20 154.78 o 1 1 2 20558.91 19267.13 113.43 o 3 1 2 12.11 32.82 8.14 o 5 1 2 2.79 8.66 12.18 o 7 1 2 2768.00 2423.66 71.28 o 9 1 2 4.03 10.68 10.61 o 11 1 2 37.46 53.52 18.82 o 13 1 2 1768.13 1722.52 40.36 o 15 1 2 752.18 732.77 30.26 o 17 1 2 82.05 132.99 29.04 o 19 1 2 213.38 175.14 33.08 o 21 1 2 1.72 -2.97 23.31 o -20 2 2 96.30 114.11 41.81 o -18 2 2 265.22 199.45 36.94 o -16 2 2 103.83 142.79 20.20 o -14 2 2 3782.16 3589.62 109.15 o -12 2 2 630.35 622.63 31.28 o -10 2 2 235.17 264.36 22.00 o -8 2 2 98.94 129.59 26.64 o -6 2 2 563.00 484.40 20.43 o -4 2 2 187.41 188.68 14.46 o -2 2 2 14015.71 14113.20 227.58 o 0 2 2 10048.66 9937.51 132.39 o 2 2 2 763.54 733.44 28.13 o 4 2 2 149.05 169.35 15.09 o 6 2 2 341.19 397.72 20.83 o 8 2 2 1107.74 1283.22 50.06 o 10 2 2 1202.40 1322.51 48.25 o 12 2 2 139.25 100.82 20.98 o 14 2 2 2565.72 2600.39 92.97 o 16 2 2 397.90 323.38 38.35 o 18 2 2 43.28 55.40 32.14 o 20 2 2 48.18 122.36 50.84 o -21 3 2 252.04 310.73 53.67 o -19 3 2 17.34 113.40 43.46 o -17 3 2 0.61 -18.55 30.96 o -15 3 2 1677.98 1781.53 70.49 o -13 3 2 985.86 980.98 38.43 o -11 3 2 198.31 259.80 24.52 o -9 3 2 1290.03 1272.30 46.60 o -7 3 2 15720.55 16549.97 278.82 o -5 3 2 1096.48 1392.06 58.62 o -3 3 2 155.80 181.77 15.25 o -1 3 2 1062.43 1098.17 82.67 o 1 3 2 471.60 413.11 13.77 o 3 3 2 770.33 778.78 26.88 o 5 3 2 6203.56 6112.28 173.59 o 7 3 2 10696.11 11148.18 233.48 o 9 3 2 30.72 30.88 17.05 o 11 3 2 12.24 22.00 18.47 o 13 3 2 2178.73 2082.59 96.27 o 15 3 2 39.89 13.52 17.29 o 17 3 2 11.71 -18.00 29.00 o 19 3 2 262.64 323.85 47.15 o -20 4 2 65.66 19.17 53.05 o -18 4 2 6.82 55.72 33.79 o -16 4 2 117.91 123.38 35.44 o -14 4 2 1381.16 1415.79 44.16 o -12 4 2 5.08 -17.76 17.76 o -10 4 2 0.28 48.41 21.38 o -8 4 2 2464.49 2358.03 110.02 o -6 4 2 2.79 4.72 15.01 o -4 4 2 999.73 981.45 43.77 o -2 4 2 13329.90 13022.75 249.51 o 0 4 2 740.21 573.99 20.47 o 2 4 2 3288.46 3732.33 139.25 o 4 4 2 1810.39 1819.33 69.00 o 6 4 2 7.96 19.96 21.93 o 8 4 2 100.63 90.06 17.52 o 10 4 2 292.75 260.12 24.60 o 12 4 2 14.78 43.46 20.20 o 14 4 2 119.79 103.73 19.10 o 16 4 2 55.08 17.60 29.39 o 18 4 2 0.06 7.62 29.94 o -19 5 2 5.13 -13.05 32.14 o -17 5 2 321.99 304.91 44.79 o -15 5 2 435.93 418.62 44.87 o -13 5 2 4.98 -16.11 16.11 o -11 5 2 1528.51 1392.53 50.61 o -9 5 2 1895.77 1781.61 62.87 o -7 5 2 846.88 887.93 35.44 o -5 5 2 4306.57 4084.15 142.48 o -3 5 2 1222.65 1225.54 49.98 o -1 5 2 116.25 93.54 11.88 o 1 5 2 3868.39 3970.30 100.49 o 3 5 2 1462.26 1585.54 53.99 o 5 5 2 225.62 216.58 21.61 o 7 5 2 200.21 205.97 27.58 o 9 5 2 2187.94 2137.99 105.46 o 11 5 2 1014.82 1035.83 38.82 o 13 5 2 1181.69 1241.57 58.55 o 15 5 2 153.86 185.93 36.38 o 17 5 2 40.43 17.76 43.22 o 19 5 2 20.43 78.04 31.43 o -18 6 2 138.19 138.39 37.56 o -16 6 2 71.51 96.27 45.58 o -14 6 2 462.50 497.52 44.40 o -12 6 2 44.88 107.19 20.04 o -10 6 2 17.19 28.76 20.12 o -8 6 2 1732.39 1625.77 52.49 o -6 6 2 221.15 148.29 21.38 o -4 6 2 281.10 295.17 24.20 o -2 6 2 3802.27 4190.56 135.32 o 0 6 2 770.62 790.04 22.03 o 2 6 2 34.70 50.37 16.27 o 4 6 2 139.28 100.75 19.88 o 6 6 2 439.01 392.06 27.27 o 8 6 2 1709.05 1666.71 54.93 o 10 6 2 210.10 157.96 22.24 o 12 6 2 207.20 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