#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/42/2224264.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_2224264_Fobs loop_ _publ_author_name 'Raza, Abdul Rauf' 'Tahir, M. Nawaz' 'Sultan, Ayesha' 'Danish, Muhammad' 'Sohail, Muhammad' _publ_section_title ; rac-2-Iodo-3,4-dihydronaphthalen-1(2H)-one ; _journal_coeditor_code HB5236 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3172 _journal_volume 65 _journal_year 2009 _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 90.551 _cell_angle_gamma 90.000 _cell_length_a 6.1150 _cell_length_b 19.6580 _cell_length_c 15.8960 _exptl_crystal_F_000 1040.00 _reflns_d_resolution_high 0.7615 _[local]_cod_data_source_file hb5236Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AS1130M_0m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 353.80 _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 1818.33 1801.44 28.04 o 2 0 0 79992.30 78677.75 3415.84 o 3 0 0 1063.35 1039.27 24.00 o 4 0 0 559.26 563.08 14.69 o 5 0 0 159.55 151.54 11.39 o 6 0 0 4208.04 3939.59 87.15 o 7 0 0 674.66 749.32 61.87 o 8 0 0 385.53 322.55 52.90 o 1 1 0 10984.91 11338.21 88.71 o 2 1 0 13.74 17.76 4.26 o 3 1 0 192.78 181.44 16.21 o 4 1 0 75.97 66.42 8.08 o 5 1 0 333.93 332.62 9.47 o 6 1 0 367.62 350.52 17.16 o 7 1 0 165.60 194.14 29.70 o 8 1 0 6.39 7.87 25.61 o 1 2 0 8083.17 8606.49 70.92 o 2 2 0 20553.97 20501.47 221.56 o 3 2 0 108.36 100.63 6.54 o 4 2 0 2170.25 2118.72 28.34 o 5 2 0 2751.53 2673.36 42.70 o 6 2 0 28.42 25.86 8.65 o 7 2 0 579.86 617.18 23.91 o 8 2 0 8.48 -1.89 39.13 o 1 3 0 3783.73 3601.71 28.47 o 2 3 0 12720.03 13592.34 103.76 o 3 3 0 2002.68 2008.41 25.96 o 4 3 0 2547.50 2546.20 33.12 o 5 3 0 550.94 527.90 13.36 o 6 3 0 73.16 55.24 7.92 o 7 3 0 74.15 88.63 13.32 o 0 4 0 18.57 22.33 2.51 o 1 4 0 15192.78 16678.27 115.18 o 2 4 0 8520.74 8804.60 65.20 o 3 4 0 20571.58 20564.81 250.33 o 4 4 0 2179.11 2128.71 28.91 o 5 4 0 3731.54 3656.83 47.11 o 6 4 0 713.35 689.21 16.16 o 7 4 0 94.47 95.96 14.04 o 1 5 0 93611.09 101999.24 1005.33 o 2 5 0 854.67 856.66 10.15 o 3 5 0 1895.42 1953.07 22.79 o 4 5 0 48.68 55.51 7.12 o 5 5 0 2783.17 2695.26 33.53 o 6 5 0 78.39 83.20 9.79 o 7 5 0 525.16 567.17 31.12 o 0 6 0 1292.59 1336.39 20.00 o 1 6 0 3584.03 4481.13 35.30 o 2 6 0 427.09 436.90 7.13 o 3 6 0 14895.26 15256.60 143.14 o 4 6 0 4547.71 4511.33 46.61 o 5 6 0 2112.08 2152.09 34.47 o 6 6 0 1337.39 1348.15 26.39 o 7 6 0 835.11 904.64 31.08 o 1 7 0 1180.07 1220.09 25.57 o 2 7 0 4928.10 5080.99 42.00 o 3 7 0 288.27 263.18 7.15 o 4 7 0 4860.67 4747.96 49.47 o 5 7 0 521.78 522.06 15.69 o 6 7 0 818.68 896.50 21.48 o 7 7 0 0.40 -11.64 15.23 o 0 8 0 500.67 490.05 10.01 o 1 8 0 7062.47 7576.21 68.50 o 2 8 0 9828.26 10567.75 85.19 o 3 8 0 14113.65 14417.45 127.61 o 4 8 0 1011.15 1029.91 16.51 o 5 8 0 3828.35 3795.18 54.17 o 6 8 0 769.01 763.89 20.35 o 7 8 0 368.03 367.94 23.04 o 1 9 0 3280.67 3480.07 38.02 o 2 9 0 35338.94 36472.02 298.82 o 3 9 0 188.91 189.62 7.05 o 4 9 0 11129.74 11202.92 102.00 o 5 9 0 1448.14 1438.75 27.22 o 6 9 0 881.08 875.74 19.33 o 7 9 0 185.75 208.02 14.74 o 0 10 0 9172.64 9482.22 128.10 o 1 10 0 27.23 24.15 7.29 o 2 10 0 7729.84 7768.54 71.35 o 3 10 0 20.98 13.21 4.62 o 4 10 0 1856.91 1873.02 27.88 o 5 10 0 116.05 110.26 9.30 o 6 10 0 126.86 145.67 10.23 o 7 10 0 143.80 130.38 18.25 o 1 11 0 259.85 280.72 9.65 o 2 11 0 982.65 873.52 13.21 o 3 11 0 1049.73 1022.58 16.14 o 4 11 0 759.17 821.33 18.65 o 5 11 0 671.15 659.81 16.87 o 6 11 0 272.73 289.63 13.63 o 7 11 0 10.25 4.86 16.51 o 0 12 0 32528.10 33763.30 503.29 o 1 12 0 620.88 593.27 12.96 o 2 12 0 2954.36 2793.05 33.64 o 3 12 0 1005.20 1029.76 16.74 o 4 12 0 559.19 567.93 16.25 o 5 12 0 59.06 59.56 8.71 o 6 12 0 185.95 189.04 14.26 o 7 12 0 86.04 82.30 24.18 o 1 13 0 8544.23 8295.87 102.91 o 2 13 0 396.62 379.77 10.94 o 3 13 0 1400.46 1389.79 23.54 o 4 13 0 1239.20 1215.95 24.25 o 5 13 0 11.69 -1.85 8.31 o 6 13 0 311.22 331.45 20.48 o 0 14 0 8732.10 9001.93 144.24 o 1 14 0 296.09 298.48 10.53 o 2 14 0 3280.67 3371.24 40.58 o 3 14 0 4877.53 4741.76 58.91 o 4 14 0 86.96 87.48 10.07 o 5 14 0 0.01 -7.16 9.71 o 6 14 0 11.62 -4.03 17.12 o 1 15 0 14447.70 14386.26 158.00 o 2 15 0 288.51 300.67 11.59 o 3 15 0 3558.20 3576.85 47.49 o 4 15 0 1.57 -5.92 9.30 o 5 15 0 71.07 46.71 13.79 o 6 15 0 130.11 144.03 22.85 o 0 16 0 35.26 62.64 11.74 o 1 16 0 153.45 231.83 22.20 o 2 16 0 47.71 78.01 10.91 o 3 16 0 454.41 458.07 21.69 o 4 16 0 165.99 142.17 15.76 o 5 16 0 562.97 533.31 25.02 o 6 16 0 89.25 67.37 21.55 o 1 17 0 7947.42 8001.34 103.30 o 2 17 0 7.05 18.30 9.43 o 3 17 0 849.72 910.01 24.41 o 4 17 0 227.12 194.42 17.44 o 5 17 0 67.71 45.94 14.13 o 6 17 0 190.17 203.51 26.54 o 0 18 0 1813.98 1697.53 76.63 o 1 18 0 45.89 91.18 30.27 o 2 18 0 205.36 247.61 15.01 o 3 18 0 1952.28 1876.25 55.55 o 4 18 0 587.41 539.38 32.89 o 5 18 0 77.03 67.13 21.00 o 1 19 0 651.53 616.97 33.85 o 2 19 0 248.53 238.57 25.13 o 3 19 0 182.99 175.01 32.49 o 4 19 0 552.85 565.40 34.58 o 5 19 0 119.41 90.81 37.71 o 0 20 0 2015.18 2018.50 90.59 o 1 20 0 79.25 69.30 19.52 o 2 20 0 1.02 -27.27 27.27 o 3 20 0 129.46 176.94 34.15 o 4 20 0 3.82 4.25 25.84 o 5 20 0 0.69 -26.30 26.30 o 1 21 0 39.38 46.17 20.42 o 2 21 0 856.89 776.38 55.87 o 3 21 0 238.57 248.40 35.63 o 4 21 0 496.97 594.38 51.89 o 0 22 0 68.72 80.39 32.49 o 1 22 0 68.33 88.10 22.85 o 2 22 0 0.57 23.35 26.12 o 3 22 0 94.90 58.43 29.17 o 4 22 0 8.39 23.44 27.87 o 1 23 0 11.64 -10.96 20.56 o 2 23 0 784.52 715.83 60.48 o 3 23 0 214.34 185.72 35.63 o 0 24 0 614.72 602.56 56.32 o 1 24 0 199.47 214.89 42.09 o 2 24 0 31.78 43.93 31.57 o 1 25 0 353.31 286.36 44.59 o -8 1 1 160.50 165.81 31.39 o -7 1 1 63.07 70.59 24.43 o -6 1 1 6.08 5.17 7.68 o -5 1 1 4187.38 4012.93 49.46 o -4 1 1 4855.38 4776.87 55.86 o -3 1 1 37424.69 36759.76 387.36 o -2 1 1 13826.35 14224.41 113.64 o -1 1 1 82423.39 54401.53 1625.63 o 1 1 1 26476.48 28217.51 230.76 o 2 1 1 117.98 118.56 5.01 o 3 1 1 4883.11 5168.23 65.34 o 4 1 1 1862.14 1855.83 26.19 o 5 1 1 3753.25 3765.20 46.57 o 6 1 1 2287.68 2263.18 54.62 o 7 1 1 1351.21 1309.21 75.80 o 8 1 1 279.45 257.27 35.47 o -8 2 1 78.55 103.84 41.07 o -7 2 1 46.46 65.92 24.14 o -6 2 1 43.95 40.35 8.45 o -5 2 1 3431.51 3399.21 50.60 o -4 2 1 2937.99 2849.38 40.96 o -3 2 1 3963.58 4162.81 41.77 o -2 2 1 17640.10 17570.33 160.96 o -1 2 1 11928.98 12391.50 136.50 o 0 2 1 6065.39 6450.80 96.01 o 1 2 1 27990.82 29828.35 202.55 o 2 2 1 688.21 777.65 10.69 o 3 2 1 3230.35 3212.26 42.23 o 4 2 1 3350.78 3338.24 40.75 o 5 2 1 1120.85 1122.49 25.21 o 6 2 1 616.32 590.86 13.73 o 7 2 1 81.66 86.71 25.87 o -7 3 1 432.46 435.13 22.51 o -6 3 1 95.71 83.68 9.24 o -5 3 1 3786.61 3771.67 52.93 o -4 3 1 215.20 184.16 8.40 o -3 3 1 13525.69 13332.26 125.29 o -2 3 1 5673.80 5590.92 66.11 o -1 3 1 7348.04 7633.02 64.54 o 0 3 1 9836.48 10645.23 93.09 o 1 3 1 302.67 410.74 4.47 o 2 3 1 21913.92 22638.73 171.63 o 3 3 1 10.24 16.38 5.11 o 4 3 1 4835.39 4778.35 56.21 o 5 3 1 517.50 513.15 11.61 o 6 3 1 1265.39 1196.44 32.39 o 7 3 1 99.10 101.48 47.03 o -7 4 1 4.79 3.30 12.20 o -6 4 1 144.44 129.25 10.80 o -5 4 1 836.50 843.43 16.49 o -4 4 1 1909.42 1862.17 23.88 o -3 4 1 5799.35 5799.40 57.13 o -2 4 1 34238.53 35612.21 327.78 o -1 4 1 0.20 4.50 2.03 o 0 4 1 53.71 91.45 3.59 o 1 4 1 16849.73 17983.97 121.21 o 2 4 1 144.86 158.82 7.75 o 3 4 1 2870.85 2858.83 32.09 o 4 4 1 8676.59 8689.35 89.87 o 5 4 1 240.72 246.21 8.46 o 6 4 1 301.73 318.38 12.17 o 7 4 1 380.35 396.98 31.58 o -7 5 1 663.50 682.39 27.66 o -6 5 1 823.38 807.73 18.59 o -5 5 1 1785.63 1721.11 29.88 o -4 5 1 1962.28 1936.93 25.16 o -3 5 1 520.80 521.62 11.04 o -2 5 1 7669.03 8047.20 62.60 o -1 5 1 293.51 313.25 6.08 o 0 5 1 80401.42 88543.03 1289.08 o 1 5 1 470.15 514.49 5.82 o 2 5 1 42940.16 42874.66 319.76 o 3 5 1 1874.24 1882.76 21.33 o 4 5 1 8396.09 8532.25 88.51 o 5 5 1 125.77 124.47 6.82 o 6 5 1 3.73 5.98 7.31 o 7 5 1 50.68 34.94 19.61 o -7 6 1 219.22 253.88 20.40 o -6 6 1 60.12 55.76 8.26 o -5 6 1 35.83 44.17 7.99 o -4 6 1 1405.15 1365.87 18.81 o -3 6 1 366.08 357.05 9.84 o -2 6 1 8924.93 9393.48 76.00 o -1 6 1 7135.29 7746.76 60.15 o 0 6 1 12945.80 14261.69 112.43 o 1 6 1 1481.40 1480.81 13.80 o 2 6 1 753.94 774.28 9.16 o 3 6 1 1471.59 1473.93 18.19 o 4 6 1 415.16 428.61 10.70 o 5 6 1 214.41 213.73 9.71 o 6 6 1 373.41 344.80 13.56 o 7 6 1 52.24 33.91 13.28 o -7 7 1 1045.80 1132.27 35.76 o -6 7 1 1292.94 1334.51 25.67 o -5 7 1 1672.14 1619.98 28.83 o -4 7 1 3386.65 3426.14 37.78 o -3 7 1 157.19 152.63 6.04 o -2 7 1 1.80 7.85 2.97 o -1 7 1 1593.27 1695.14 17.10 o 0 7 1 34917.46 37616.39 291.86 o 1 7 1 0.24 0.48 2.01 o 2 7 1 36506.29 37186.36 289.80 o 3 7 1 2109.62 2156.46 21.52 o 4 7 1 14924.62 15125.54 143.02 o 5 7 1 218.90 208.92 11.12 o 6 7 1 518.01 526.27 16.61 o 7 7 1 0.47 -14.39 14.39 o -7 8 1 458.49 505.25 26.60 o -6 8 1 505.00 506.15 19.37 o -5 8 1 1956.09 1971.22 33.22 o -4 8 1 656.92 657.39 13.27 o -3 8 1 2823.57 2864.69 28.31 o -2 8 1 4799.96 5336.95 45.17 o -1 8 1 1004.84 922.63 13.05 o 0 8 1 1335.66 1384.35 17.78 o 1 8 1 26181.70 27313.84 204.57 o 2 8 1 109.42 157.11 4.84 o 3 8 1 15813.25 15677.97 130.66 o 4 8 1 2438.65 2515.05 27.53 o 5 8 1 1742.83 1678.11 26.26 o 6 8 1 14.36 3.54 7.13 o 7 8 1 1.56 -7.60 11.15 o -7 9 1 77.97 63.56 16.63 o -6 9 1 4.69 0.15 10.11 o -5 9 1 1312.36 1300.13 25.76 o -4 9 1 34.13 40.14 6.30 o -3 9 1 4696.69 4757.73 41.79 o -2 9 1 277.54 283.25 6.75 o -1 9 1 13403.34 14784.20 138.56 o 0 9 1 7662.01 7952.98 76.16 o 1 9 1 2813.00 3081.21 28.86 o 2 9 1 14629.58 14995.37 119.72 o 3 9 1 1051.51 1032.88 14.79 o 4 9 1 2852.63 2856.81 30.83 o 5 9 1 445.30 401.24 13.03 o 6 9 1 264.93 254.19 12.98 o 7 9 1 223.58 214.88 14.75 o -7 10 1 151.58 183.49 19.82 o -6 10 1 561.53 574.04 21.11 o -5 10 1 2623.83 2595.15 41.05 o -4 10 1 227.07 242.24 9.75 o -3 10 1 229.46 206.65 6.91 o -2 10 1 566.03 590.32 9.36 o -1 10 1 2790.69 2711.83 51.02 o 0 10 1 720.84 745.40 12.80 o 1 10 1 45276.34 47411.70 667.92 o 2 10 1 213.74 217.16 6.97 o 3 10 1 6888.48 6814.41 67.85 o 4 10 1 529.49 521.90 13.77 o 5 10 1 637.13 659.59 16.25 o 6 10 1 0.03 -7.31 7.31 o 7 10 1 138.73 120.03 12.63 o -7 11 1 26.86 19.71 16.38 o -6 11 1 251.95 282.55 14.50 o -5 11 1 901.73 967.70 20.27 o -4 11 1 1651.31 1651.94 25.92 o -3 11 1 4306.35 4375.33 43.81 o -2 11 1 884.35 812.85 12.73 o -1 11 1 10178.34 10302.57 114.08 o 0 11 1 3.14 9.97 5.03 o 1 11 1 4106.09 4226.43 53.20 o 2 11 1 92.22 112.18 6.59 o 3 11 1 322.41 299.11 9.49 o 4 11 1 336.04 301.08 12.24 o 5 11 1 507.86 522.21 16.14 o 6 11 1 488.97 507.53 16.95 o 7 11 1 362.93 394.81 27.82 o -7 12 1 78.18 67.85 21.30 o -6 12 1 343.34 386.29 16.78 o -5 12 1 312.02 345.92 13.75 o -4 12 1 1799.34 1771.25 27.74 o -3 12 1 14.64 7.95 4.94 o -2 12 1 478.31 435.57 10.34 o -1 12 1 3009.45 2954.94 38.14 o 0 12 1 1545.98 1523.95 22.02 o 1 12 1 5953.65 5760.28 62.10 o 2 12 1 17.82 -2.03 4.79 o 3 12 1 2471.10 2606.24 31.00 o 4 12 1 0.25 0.71 12.17 o 5 12 1 391.49 443.51 15.29 o 6 12 1 288.86 311.29 14.57 o 7 12 1 19.92 -6.54 44.21 o -6 13 1 266.46 313.18 26.77 o -5 13 1 206.25 216.42 11.71 o -4 13 1 3140.93 3151.17 42.46 o -3 13 1 6217.47 6274.67 74.33 o -2 13 1 2086.83 1994.84 24.98 o -1 13 1 11594.11 11404.83 117.11 o 0 13 1 104.64 96.19 7.39 o 1 13 1 2320.09 2226.25 31.62 o 2 13 1 1131.48 1138.83 18.32 o 3 13 1 2587.59 2557.94 35.67 o 4 13 1 53.92 70.99 9.07 o 5 13 1 922.19 996.78 22.77 o 6 13 1 288.23 322.16 17.61 o -6 14 1 94.23 82.71 14.55 o -5 14 1 56.07 48.85 17.83 o -4 14 1 4823.71 4653.14 64.22 o -3 14 1 78.67 96.31 8.69 o -2 14 1 16327.97 16431.99 166.10 o -1 14 1 586.65 628.70 13.66 o 0 14 1 8704.36 8733.26 92.25 o 1 14 1 122.93 117.11 8.10 o 2 14 1 12.23 -7.27 7.27 o 3 14 1 1443.66 1421.62 24.45 o 4 14 1 2055.54 2019.54 34.19 o 5 14 1 337.01 330.88 17.14 o 6 14 1 775.99 793.25 38.37 o -6 15 1 61.59 63.52 20.23 o -5 15 1 96.35 91.08 14.73 o -4 15 1 633.68 622.63 21.08 o -3 15 1 504.47 551.00 17.45 o -2 15 1 1968.51 2025.57 28.01 o -1 15 1 1303.94 1372.53 23.14 o 0 15 1 0.59 34.34 11.17 o 1 15 1 238.27 233.64 10.73 o 2 15 1 122.55 132.77 9.11 o 3 15 1 3.94 0.73 7.96 o 4 15 1 34.18 26.36 10.10 o 5 15 1 11.77 12.80 10.74 o 6 15 1 251.76 257.96 26.28 o -6 16 1 60.67 87.19 21.77 o -5 16 1 127.59 162.92 16.80 o -4 16 1 1032.42 1160.02 33.93 o -3 16 1 1293.03 1305.55 36.46 o -2 16 1 12094.39 11868.92 228.03 o -1 16 1 528.72 532.75 14.45 o 0 16 1 5679.89 5647.05 68.74 o 1 16 1 4.66 7.72 6.68 o 2 16 1 1007.00 990.92 26.54 o 3 16 1 86.78 96.07 11.32 o 4 16 1 1730.79 1672.76 35.36 o 5 16 1 329.61 345.65 21.40 o 6 16 1 536.97 572.03 45.01 o -6 17 1 51.48 29.06 41.21 o -5 17 1 51.22 5.75 30.69 o -4 17 1 554.66 508.26 24.50 o -3 17 1 75.49 81.49 13.96 o -2 17 1 2.37 -1.57 8.60 o -1 17 1 938.06 981.75 19.99 o 0 17 1 1844.92 1882.07 30.35 o 1 17 1 51.65 44.10 9.68 o 2 17 1 3423.52 3421.28 57.92 o 3 17 1 117.26 107.01 11.75 o 4 17 1 1548.30 1392.39 38.10 o 5 17 1 286.86 288.93 19.90 o 6 17 1 22.60 -2.38 19.60 o -5 18 1 0.29 -2.92 17.67 o -4 18 1 415.15 478.33 31.50 o -3 18 1 30.93 9.82 16.49 o -2 18 1 2246.14 2275.01 50.16 o -1 18 1 1495.29 1418.64 39.24 o 0 18 1 1512.90 1493.82 81.64 o 1 18 1 656.51 695.82 28.11 o 2 18 1 30.39 28.25 12.60 o 3 18 1 1319.53 1234.01 29.77 o 4 18 1 631.97 587.57 34.36 o 5 18 1 206.24 248.43 26.61 o -5 19 1 16.87 29.52 20.91 o -4 19 1 9.63 -8.32 29.81 o -3 19 1 616.31 620.40 47.28 o -2 19 1 0.85 -10.31 16.93 o -1 19 1 1851.34 1821.21 59.50 o 0 19 1 1029.66 1036.62 54.59 o 1 19 1 3.27 -15.12 15.12 o 2 19 1 631.32 609.00 26.52 o 3 19 1 1209.08 1050.11 61.34 o 4 19 1 161.52 177.69 32.21 o 5 19 1 271.09 322.49 75.83 o -5 20 1 5.37 -20.95 25.47 o -4 20 1 220.18 221.45 36.83 o -3 20 1 26.20 9.32 26.77 o -2 20 1 61.71 70.75 20.69 o -1 20 1 966.21 948.75 43.92 o 0 20 1 55.46 33.69 18.69 o 1 20 1 2332.12 2226.07 99.62 o 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