#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/57/2215746.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_2215746_Fobs loop_ _publ_author_name 'Sarojini, B. K.' 'Narayana, B.' 'Mayekar, Anil N.' 'Yathirajan, H. S.' 'Bolte, Michael' _publ_section_title ; Ethyl (6-bromo-2-naphthyloxy)acetate ; _journal_coeditor_code AT2442 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4447 _journal_volume 63 _journal_year 2007 _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 94.857 _cell_angle_gamma 90.000 _cell_length_a 4.9979 _cell_length_b 9.3847 _cell_length_c 27.7780 _exptl_crystal_F_000 624.00 _reflns_d_resolution_high 0.8283 _[local]_cod_data_source_file at2442Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' yat114 in P21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 241.29 _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 18576.31 21654.92 636.80 o 4 0 0 63.78 65.62 10.82 o 6 0 0 2.54 15.52 20.30 o 1 1 0 338.05 345.11 9.85 o 2 1 0 115.30 108.59 8.08 o 3 1 0 1666.16 1838.74 23.66 o 4 1 0 279.86 313.03 13.15 o 5 1 0 390.61 433.30 20.92 o 0 2 0 12166.60 9666.75 562.16 o 1 2 0 42923.46 48441.34 2325.95 o 2 2 0 819.77 888.16 18.42 o 3 2 0 779.62 798.70 23.12 o 4 2 0 83.02 104.50 6.41 o 5 2 0 85.27 121.11 7.85 o 1 3 0 6058.90 6229.66 132.34 o 2 3 0 3266.32 3635.34 71.55 o 3 3 0 2274.99 2308.69 35.26 o 4 3 0 520.43 565.94 16.75 o 5 3 0 163.49 181.63 7.21 o 0 4 0 7682.38 6986.70 186.41 o 1 4 0 2162.47 2106.89 59.38 o 2 4 0 4965.95 4888.60 76.83 o 3 4 0 4.11 6.04 7.41 o 4 4 0 575.38 560.95 9.79 o 5 4 0 12.46 21.23 7.16 o 1 5 0 1012.19 988.56 29.11 o 2 5 0 3128.91 3168.77 46.11 o 3 5 0 1316.51 1386.25 57.38 o 4 5 0 92.76 103.18 7.46 o 5 5 0 332.64 319.33 23.87 o 0 6 0 311.23 317.44 25.43 o 1 6 0 2253.18 2019.71 94.79 o 2 6 0 11.73 15.73 7.63 o 3 6 0 488.17 464.19 21.91 o 4 6 0 7.27 10.25 7.30 o 5 6 0 20.38 31.61 7.75 o 1 7 0 191.80 181.97 8.43 o 2 7 0 58.93 60.03 8.79 o 3 7 0 981.25 952.52 44.29 o 4 7 0 95.54 88.54 7.90 o 0 8 0 6522.11 6357.80 116.78 o 1 8 0 28.27 37.55 7.34 o 2 8 0 1149.73 1077.56 78.22 o 3 8 0 29.14 25.59 7.00 o 4 8 0 3.51 12.75 8.61 o 1 9 0 30.34 39.61 7.92 o 2 9 0 47.63 51.83 7.66 o 3 9 0 8.09 11.54 7.67 o 0 10 0 195.06 216.20 10.88 o 1 10 0 513.25 521.50 34.25 o 2 10 0 37.84 47.51 7.47 o 1 11 0 61.85 67.01 9.44 o -5 0 1 1085.94 1248.90 108.70 o -3 0 1 1567.29 1604.62 54.07 o -1 0 1 756.41 742.00 17.86 o 1 0 1 7948.35 8431.30 75.22 o 3 0 1 403.99 387.51 14.26 o 5 0 1 2.51 17.44 10.84 o -5 1 1 32.71 40.21 8.44 o -4 1 1 269.30 262.36 8.30 o -3 1 1 1565.51 1852.11 28.07 o -2 1 1 104.06 157.66 7.15 o -1 1 1 3337.44 3450.22 50.11 o 1 1 1 21257.77 22744.51 1110.13 o 2 1 1 5957.37 6536.24 56.69 o 3 1 1 5772.37 6665.69 152.73 o 4 1 1 983.39 1087.57 24.14 o 5 1 1 204.11 201.14 7.74 o -5 2 1 3.31 18.62 8.30 o -4 2 1 626.47 721.52 11.29 o -3 2 1 61.68 80.92 8.25 o -2 2 1 5014.71 5104.21 48.57 o -1 2 1 2920.71 2985.83 56.70 o 0 2 1 18774.17 15999.53 368.30 o 1 2 1 2124.46 2164.21 54.47 o 2 2 1 2412.00 2416.83 42.85 o 3 2 1 291.00 318.26 8.22 o 4 2 1 12.07 12.40 7.46 o 5 2 1 5.19 5.67 6.19 o -5 3 1 98.77 100.41 8.07 o -4 3 1 4.97 18.80 7.47 o -3 3 1 31.85 39.31 6.73 o -2 3 1 99.83 153.37 7.85 o -1 3 1 14.33 36.07 6.63 o 0 3 1 353.83 326.60 8.44 o 1 3 1 715.49 781.33 16.19 o 2 3 1 13306.27 14486.98 396.12 o 3 3 1 758.90 803.13 12.20 o 4 3 1 1137.20 1197.10 28.83 o 5 3 1 544.64 538.57 14.29 o -5 4 1 432.05 456.78 8.25 o -4 4 1 51.17 64.30 7.15 o -3 4 1 5279.57 5545.81 179.08 o -2 4 1 70.52 75.91 8.41 o -1 4 1 28627.18 29525.11 1380.15 o 0 4 1 66.39 67.14 8.98 o 1 4 1 1535.35 1360.21 28.85 o 2 4 1 311.37 292.76 9.16 o 3 4 1 555.57 627.04 19.13 o 4 4 1 6.65 14.26 7.94 o 5 4 1 149.58 149.17 7.21 o -5 5 1 250.59 226.96 13.74 o -4 5 1 26.48 33.39 8.21 o -3 5 1 2.78 11.30 7.76 o -2 5 1 560.01 574.71 14.57 o -1 5 1 83.70 99.28 10.15 o 0 5 1 3.16 0.89 7.12 o 1 5 1 1094.20 959.89 45.78 o 2 5 1 247.83 232.85 7.86 o 3 5 1 2647.54 2528.72 76.58 o 4 5 1 128.18 142.41 8.33 o 5 5 1 238.22 230.66 8.69 o -5 6 1 30.88 33.32 10.86 o -4 6 1 573.64 552.75 23.27 o -3 6 1 3.70 13.48 7.42 o -2 6 1 4013.47 3975.22 118.94 o -1 6 1 958.34 978.96 27.58 o 0 6 1 5137.25 5078.27 37.10 o 1 6 1 260.75 250.47 10.31 o 2 6 1 1535.30 1525.17 36.33 o 3 6 1 1134.18 1100.14 41.28 o 4 6 1 31.19 27.91 7.47 o 5 6 1 92.01 74.24 8.83 o -4 7 1 61.68 78.80 9.84 o -3 7 1 8.30 13.56 6.49 o -2 7 1 91.07 74.26 6.78 o -1 7 1 2.23 8.74 9.09 o 0 7 1 1939.04 1872.23 18.46 o 1 7 1 149.04 146.51 9.35 o 2 7 1 1477.83 1361.00 38.53 o 3 7 1 180.20 181.12 7.49 o 4 7 1 285.03 237.16 11.17 o -4 8 1 64.68 53.11 11.26 o -3 8 1 1104.71 1001.17 39.58 o -2 8 1 201.27 211.79 11.54 o -1 8 1 524.05 488.44 17.94 o 0 8 1 860.14 854.00 16.17 o 1 8 1 793.96 756.33 40.37 o 2 8 1 1.89 12.48 6.98 o 3 8 1 325.03 292.62 9.52 o 4 8 1 420.54 368.26 18.08 o -3 9 1 32.55 41.79 9.01 o -2 9 1 91.94 91.03 7.60 o -1 9 1 17.40 9.82 8.71 o 0 9 1 53.04 47.55 7.46 o 1 9 1 391.69 418.13 44.18 o 2 9 1 16.76 26.47 7.79 o 3 9 1 297.02 267.09 8.26 o -2 10 1 367.17 350.64 19.84 o -1 10 1 102.41 124.18 8.62 o 0 10 1 269.28 265.42 9.74 o 1 10 1 103.60 107.90 8.70 o 2 10 1 202.07 188.07 8.35 o -1 11 1 1.30 7.50 6.56 o 0 11 1 23.80 47.44 7.81 o 1 11 1 56.56 60.53 9.07 o -6 0 2 537.17 554.10 24.01 o -4 0 2 2918.80 3044.68 47.42 o -2 0 2 3656.62 3518.43 29.74 o 2 0 2 59.97 43.84 11.03 o 4 0 2 595.09 680.12 23.25 o -6 1 2 83.64 62.50 10.18 o -5 1 2 245.37 251.34 11.96 o -4 1 2 193.06 222.02 8.82 o -3 1 2 135.87 154.60 10.47 o -2 1 2 450.08 434.64 12.83 o -1 1 2 359.42 386.39 8.88 o 0 1 2 268.92 235.95 13.21 o 1 1 2 3287.01 3311.87 57.56 o 2 1 2 3925.56 4132.35 27.64 o 3 1 2 659.26 698.84 20.45 o 4 1 2 888.29 954.34 17.98 o 5 1 2 214.37 238.42 15.01 o -5 2 2 1092.22 1213.73 32.50 o -4 2 2 4.24 1.45 6.89 o -3 2 2 3352.29 3422.48 54.00 o -2 2 2 1419.34 1648.11 21.82 o -1 2 2 5766.85 5737.06 95.30 o 0 2 2 3319.44 3021.12 50.12 o 1 2 2 11294.70 11674.13 239.08 o 2 2 2 3476.92 3735.91 52.08 o 3 2 2 3.24 7.27 6.75 o 4 2 2 197.63 230.52 8.89 o 5 2 2 476.82 490.71 22.66 o -5 3 2 4.39 10.84 7.12 o -4 3 2 2.84 -1.00 7.43 o -3 3 2 1302.28 1355.95 17.68 o -2 3 2 75.88 62.60 6.93 o -1 3 2 2427.31 2266.90 65.27 o 0 3 2 4554.04 4183.22 85.47 o 1 3 2 1684.23 1553.60 35.82 o 2 3 2 4254.95 4546.84 40.47 o 3 3 2 994.99 1008.05 43.04 o 4 3 2 397.24 426.45 12.32 o 5 3 2 2.75 -5.98 8.27 o -5 4 2 313.73 288.85 12.79 o -4 4 2 401.21 404.97 13.95 o -3 4 2 232.45 251.38 8.03 o -2 4 2 46.34 28.48 6.94 o -1 4 2 2386.00 2538.99 95.60 o 0 4 2 2617.98 2476.57 63.93 o 1 4 2 168.24 207.25 8.07 o 2 4 2 3573.10 3730.68 75.70 o 3 4 2 867.74 912.45 16.90 o 4 4 2 62.29 61.43 8.08 o 5 4 2 112.09 117.91 12.67 o -5 5 2 0.47 0.53 9.38 o -4 5 2 9.11 11.13 8.25 o -3 5 2 451.01 448.13 9.87 o -2 5 2 469.23 423.43 8.93 o -1 5 2 344.63 294.74 9.75 o 0 5 2 4889.98 4777.52 66.01 o 1 5 2 44.63 29.44 7.38 o 2 5 2 5784.86 6034.94 168.72 o 3 5 2 1151.34 1170.89 35.83 o 4 5 2 490.46 465.45 14.97 o 5 5 2 111.88 113.84 6.58 o -5 6 2 228.17 272.47 19.43 o -4 6 2 378.66 339.39 24.42 o -3 6 2 1153.03 1173.40 47.50 o -2 6 2 192.51 197.72 10.78 o -1 6 2 515.89 489.35 14.15 o 0 6 2 448.97 462.56 9.47 o 1 6 2 409.07 396.69 12.14 o 2 6 2 170.21 175.53 7.84 o 3 6 2 90.16 88.08 8.67 o 4 6 2 302.40 274.69 18.59 o 5 6 2 27.61 40.99 8.99 o -4 7 2 2.89 2.91 9.42 o -3 7 2 177.58 174.33 8.58 o -2 7 2 174.90 171.61 10.63 o -1 7 2 217.32 199.69 9.58 o 0 7 2 48.80 63.01 8.16 o 1 7 2 2551.47 2437.73 70.73 o 2 7 2 221.38 209.97 8.29 o 3 7 2 1370.93 1290.66 62.44 o 4 7 2 826.48 723.32 32.47 o -4 8 2 435.80 459.72 34.93 o -3 8 2 258.27 220.80 12.52 o -2 8 2 72.55 90.72 8.44 o -1 8 2 197.98 181.29 8.33 o 0 8 2 416.96 432.40 11.96 o 1 8 2 60.74 50.37 7.38 o 2 8 2 0.41 4.27 10.81 o 3 8 2 36.45 40.83 7.85 o 4 8 2 2.75 6.12 12.09 o -3 9 2 9.33 27.17 8.06 o -2 9 2 320.34 291.80 24.75 o -1 9 2 32.38 30.05 7.98 o 0 9 2 841.05 836.76 14.03 o 1 9 2 23.15 26.52 9.70 o 2 9 2 1260.05 1154.50 64.79 o 3 9 2 11.89 17.07 7.01 o -2 10 2 90.98 91.47 10.52 o -1 10 2 2.14 122.64 64.93 o 0 10 2 8.47 17.76 7.66 o 1 10 2 117.17 108.93 8.92 o 2 10 2 191.33 203.45 18.23 o -1 11 2 438.11 481.82 20.82 o 0 11 2 59.33 61.21 7.14 o 1 11 2 131.84 150.12 7.73 o -5 0 3 40.51 45.73 12.71 o -3 0 3 700.98 690.45 15.18 o -1 0 3 3856.80 3854.30 38.66 o 1 0 3 4822.46 4814.66 115.25 o 3 0 3 339.33 273.95 12.98 o 5 0 3 1292.82 1466.93 134.47 o -6 1 3 0.36 25.22 10.35 o -5 1 3 117.28 134.49 10.71 o -4 1 3 799.87 847.41 25.49 o -3 1 3 1805.43 1889.39 14.96 o -2 1 3 796.61 773.90 10.06 o -1 1 3 9318.23 9373.77 183.83 o 0 1 3 728.71 655.61 15.17 o 1 1 3 12059.85 12641.65 347.04 o 2 1 3 3378.45 3665.81 56.06 o 3 1 3 806.50 915.68 23.15 o 4 1 3 275.92 325.74 11.82 o 5 1 3 12.10 25.45 6.47 o -5 2 3 241.64 235.66 9.26 o -4 2 3 628.17 615.33 10.50 o -3 2 3 43.18 56.38 6.78 o -2 2 3 15.64 32.06 7.13 o -1 2 3 237.96 264.79 7.33 o 0 2 3 135.25 149.20 8.86 o 1 2 3 1013.73 1076.60 11.57 o 2 2 3 1379.35 1383.53 31.87 o 3 2 3 482.91 484.32 14.12 o 4 2 3 1036.78 1098.02 31.32 o 5 2 3 7.35 12.71 8.64 o -5 3 3 19.68 26.51 6.62 o -4 3 3 23.44 24.82 7.00 o -3 3 3 1108.43 1151.11 18.93 o -2 3 3 1051.11 937.18 14.93 o -1 3 3 1407.14 1311.43 36.55 o 0 3 3 8581.94 7527.51 332.58 o 1 3 3 335.33 279.09 7.67 o 2 3 3 5338.23 5530.00 90.31 o 3 3 3 755.92 793.83 19.73 o 4 3 3 1100.02 1141.33 25.01 o 5 3 3 60.36 76.59 6.73 o -5 4 3 175.46 173.96 8.86 o -4 4 3 96.89 119.32 8.40 o -3 4 3 30.68 34.44 8.02 o -2 4 3 32.88 38.86 8.10 o -1 4 3 549.27 547.63 21.66 o 0 4 3 10.73 15.73 7.62 o 1 4 3 52.69 72.92 7.41 o 2 4 3 866.20 845.52 16.93 o 3 4 3 531.40 524.36 19.51 o 4 4 3 237.11 224.94 8.77 o 5 4 3 103.12 95.00 8.42 o -5 5 3 15.99 22.77 9.11 o -4 5 3 147.27 122.83 7.24 o -3 5 3 1429.76 1355.62 53.37 o -2 5 3 603.27 586.31 16.83 o -1 5 3 4314.41 3755.56 105.90 o 0 5 3 234.72 179.70 8.57 o 1 5 3 2705.32 2374.70 74.09 o 2 5 3 37.08 48.59 6.32 o 3 5 3 1118.52 1127.62 35.17 o 4 5 3 640.52 632.40 18.48 o 5 5 3 27.14 45.64 7.25 o -5 6 3 16.51 14.69 7.79 o -4 6 3 304.95 309.95 17.51 o -3 6 3 122.88 135.31 7.83 o -2 6 3 9.45 17.26 7.15 o -1 6 3 6.87 10.40 8.51 o 0 6 3 47.70 55.63 7.16 o 1 6 3 1063.43 985.93 59.12 o 2 6 3 193.01 187.63 7.84 o 3 6 3 449.67 441.01 20.00 o 4 6 3 986.78 949.83 26.08 o 5 6 3 44.57 46.17 7.86 o -4 7 3 72.29 93.04 9.15 o -3 7 3 74.70 87.07 8.12 o -2 7 3 1157.71 1002.44 25.88 o -1 7 3 929.89 840.96 36.41 o 0 7 3 890.15 832.65 11.27 o 1 7 3 30.88 31.15 8.42 o 2 7 3 538.91 524.62 19.89 o 3 7 3 8.47 11.35 7.66 o 4 7 3 139.01 116.96 9.88 o -4 8 3 117.56 94.30 7.53 o -3 8 3 365.00 289.12 9.34 o -2 8 3 1.73 14.73 7.73 o -1 8 3 372.68 389.02 17.98 o 0 8 3 97.11 84.06 7.54 o 1 8 3 589.14 550.16 13.72 o 2 8 3 349.16 349.26 23.81 o 3 8 3 3.96 7.93 7.33 o 4 8 3 333.45 244.20 15.20 o -3 9 3 316.96 277.20 14.30 o -2 9 3 1.45 10.24 9.09 o -1 9 3 1109.71 1144.84 80.22 o 0 9 3 1.81 0.63 7.43 o 1 9 3 709.01 678.85 35.40 o 2 9 3 103.10 103.97 8.73 o 3 9 3 127.13 123.26 9.01 o -2 10 3 142.31 137.51 14.38 o -1 10 3 3.82 7.65 8.29 o 0 10 3 42.86 46.21 8.49 o 1 10 3 3.38 12.05 7.54 o 2 10 3 6.99 24.47 8.10 o -1 11 3 6.08 14.46 7.34 o 0 11 3 264.07 273.24 9.93 o 1 11 3 48.98 52.24 7.38 o -6 0 4 58.54 44.07 10.97 o -4 0 4 43.62 55.77 12.55 o -2 0 4 5.66 32.69 8.25 o 0 0 4 1759.71 1727.26 52.64 o 2 0 4 7190.54 7433.72 69.93 o 4 0 4 717.36 814.18 31.20 o -6 1 4 33.70 62.05 10.27 o -5 1 4 5.04 8.93 7.72 o -4 1 4 1020.48 1078.57 11.94 o -3 1 4 3352.84 3689.43 32.68 o -2 1 4 3103.03 3093.25 20.70 o -1 1 4 6995.28 6779.31 109.96 o 0 1 4 1056.50 967.28 47.56 o 1 1 4 1595.57 1589.97 16.84 o 2 1 4 167.87 204.78 11.13 o 3 1 4 391.51 489.44 9.38 o 4 1 4 47.40 46.73 7.84 o 5 1 4 145.55 133.85 8.39 o -5 2 4 18.48 19.09 6.23 o -4 2 4 72.76 89.24 6.91 o -3 2 4 143.48 149.86 7.63 o -2 2 4 607.94 668.34 9.59 o -1 2 4 397.86 354.70 9.39 o 0 2 4 3.19 10.20 7.77 o 1 2 4 7182.58 7061.18 127.48 o 2 2 4 146.58 160.43 7.97 o 3 2 4 2779.52 2974.18 62.74 o 4 2 4 68.47 114.93 23.48 o 5 2 4 223.60 256.55 8.97 o -5 3 4 203.43 212.89 7.65 o -4 3 4 562.03 626.73 10.74 o -3 3 4 1252.45 1204.73 27.99 o -2 3 4 2351.06 2536.76 45.87 o -1 3 4 5760.95 5415.81 200.22 o 0 3 4 64.64 57.76 7.74 o 1 3 4 2045.12 1949.48 14.99 o 2 3 4 4.59 12.17 7.63 o 3 3 4 11.83 13.99 6.62 o 4 3 4 55.01 84.86 8.01 o 5 3 4 1.10 3.86 7.20 o -5 4 4 98.37 93.74 7.34 o -4 4 4 1149.78 1116.32 34.72 o -3 4 4 24.57 27.50 7.45 o -2 4 4 480.08 535.98 12.21 o -1 4 4 5.69 6.95 7.17 o 0 4 4 1634.74 1477.83 33.19 o 1 4 4 50.49 59.68 8.46 o 2 4 4 6087.70 6363.90 138.30 o 3 4 4 281.05 283.27 9.52 o 4 4 4 3001.11 3043.79 57.98 o 5 4 4 28.93 17.57 6.87 o -5 5 4 174.36 169.44 9.42 o -4 5 4 512.50 520.24 20.59 o -3 5 4 215.05 234.36 16.96 o -2 5 4 2386.49 2303.80 76.26 o -1 5 4 1577.29 1418.10 70.86 o 0 5 4 1758.67 1587.43 38.67 o 1 5 4 967.75 884.94 28.57 o 2 5 4 15.10 22.37 7.12 o 3 5 4 183.64 194.50 7.74 o 4 5 4 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