#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/99/2229944.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_2229944_Fobs loop_ _publ_author_name 'Wang, Ling' 'Chang, Ziqian' 'Ding, Chunlei' 'Shao, Hua' 'Sun, Jianzi' _publ_section_title ; (5-Bromo-2-methoxyphenyl)(4-ethylcyclohexyl)methanone ; _journal_coeditor_code BX2347 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1173 _journal_volume 67 _journal_year 2011 _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 102.329 _cell_angle_gamma 90.000 _cell_length_a 14.2044 _cell_length_b 11.2760 _cell_length_c 9.6039 _exptl_crystal_F_000 672.00 _reflns_d_resolution_high 0.7598 _[local]_cod_data_source_file bx2347Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' m110108e1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 241.00 _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 2 0 0 22.44 23.47 2.63 o 3 0 0 12458.77 13766.55 51.10 o 4 0 0 13531.71 14861.22 167.30 o 5 0 0 32.38 34.14 3.82 o 6 0 0 6315.47 6850.50 96.71 o 7 0 0 3499.46 3363.65 71.80 o 8 0 0 2883.36 2968.83 52.24 o 9 0 0 273.97 275.06 13.66 o 10 0 0 4095.97 4226.67 57.41 o 11 0 0 1788.68 1834.09 41.69 o 12 0 0 3007.62 2953.32 70.85 o 13 0 0 353.20 353.15 17.79 o 14 0 0 1490.00 1573.10 95.90 o 15 0 0 332.82 366.50 173.50 o 16 0 0 1.95 2.84 20.55 o 17 0 0 482.83 478.70 40.34 o 18 0 0 652.99 663.62 43.25 o 1 1 0 1395.36 1506.71 10.31 o 2 1 0 883.39 869.36 6.66 o 3 1 0 160.98 169.19 4.66 o 4 1 0 1200.81 1261.33 17.73 o 5 1 0 385.49 424.81 6.58 o 6 1 0 4.87 9.85 2.95 o 7 1 0 110.43 111.25 5.26 o 8 1 0 17.68 24.81 6.71 o 9 1 0 102.35 99.41 6.32 o 10 1 0 290.19 274.18 9.75 o 11 1 0 7.94 6.42 3.00 o 12 1 0 833.82 803.61 21.18 o 13 1 0 1711.38 1742.34 43.38 o 14 1 0 173.67 156.48 12.91 o 15 1 0 7.33 7.34 13.75 o 16 1 0 162.61 165.16 68.23 o 17 1 0 43.51 31.41 30.20 o 18 1 0 21.60 17.26 24.67 o 0 2 0 25902.12 23537.41 460.50 o 1 2 0 2742.65 3026.22 38.29 o 2 2 0 176.37 178.68 2.96 o 3 2 0 6387.16 6834.39 43.53 o 4 2 0 7912.84 8603.64 32.63 o 5 2 0 164.32 172.24 5.93 o 6 2 0 37.66 32.18 7.89 o 7 2 0 3060.25 2946.90 43.80 o 8 2 0 2776.99 2661.14 31.82 o 9 2 0 17.66 20.70 8.10 o 10 2 0 3140.13 3144.37 52.49 o 11 2 0 3226.28 3220.68 56.10 o 12 2 0 1524.30 1505.03 35.82 o 13 2 0 140.24 120.23 17.35 o 14 2 0 1807.61 1772.57 51.42 o 15 2 0 665.99 673.82 37.52 o 16 2 0 9.75 11.45 10.93 o 17 2 0 850.86 862.81 41.46 o 18 2 0 602.27 590.26 40.38 o 1 3 0 5332.08 5646.71 50.33 o 2 3 0 17848.91 18665.30 161.22 o 3 3 0 424.10 454.77 5.69 o 4 3 0 3516.40 3616.20 37.16 o 5 3 0 59.91 38.04 4.85 o 6 3 0 1229.63 1142.54 18.48 o 7 3 0 575.99 614.89 17.81 o 8 3 0 2277.73 2412.26 32.90 o 9 3 0 2162.87 2137.48 36.29 o 10 3 0 1274.13 1237.18 37.61 o 11 3 0 195.74 197.96 17.45 o 12 3 0 1444.04 1506.91 42.92 o 13 3 0 1347.70 1282.53 37.65 o 14 3 0 335.52 306.98 18.85 o 15 3 0 670.36 626.03 27.37 o 16 3 0 1468.39 1459.00 66.38 o 17 3 0 8.42 10.10 12.28 o 0 4 0 3209.48 3281.40 58.29 o 1 4 0 1851.16 1868.49 16.75 o 2 4 0 255.62 267.42 4.67 o 3 4 0 58.87 60.25 8.99 o 4 4 0 5835.25 6247.23 36.13 o 5 4 0 76.22 94.12 4.03 o 6 4 0 317.26 294.26 7.23 o 7 4 0 4253.06 4262.27 44.42 o 8 4 0 1655.66 1715.53 36.17 o 9 4 0 32.40 35.43 14.86 o 10 4 0 1355.73 1315.34 27.71 o 11 4 0 1465.60 1360.41 33.44 o 12 4 0 67.12 66.89 25.74 o 13 4 0 12.23 7.74 7.88 o 14 4 0 1205.84 1155.87 40.96 o 15 4 0 10.65 6.88 8.11 o 16 4 0 64.93 54.20 34.22 o 17 4 0 370.47 380.11 32.65 o 1 5 0 6742.24 7208.04 100.53 o 2 5 0 11485.10 12096.14 94.76 o 3 5 0 45.32 34.83 8.41 o 4 5 0 2082.63 2122.01 20.54 o 5 5 0 3269.41 3151.35 40.84 o 6 5 0 3079.68 2986.04 30.31 o 7 5 0 2.42 1.39 2.75 o 8 5 0 2305.53 2312.50 50.59 o 9 5 0 2659.14 2590.15 55.46 o 10 5 0 565.11 539.62 23.97 o 11 5 0 68.01 81.15 30.12 o 12 5 0 977.91 1005.81 29.08 o 13 5 0 544.69 552.83 25.21 o 14 5 0 231.33 228.48 29.62 o 15 5 0 666.41 620.94 28.29 o 16 5 0 1277.86 1238.86 37.85 o 17 5 0 188.47 194.91 37.24 o 0 6 0 950.31 1032.18 13.83 o 1 6 0 24.11 23.96 3.60 o 2 6 0 867.40 887.52 10.50 o 3 6 0 19.30 38.25 5.52 o 4 6 0 278.90 286.80 6.96 o 5 6 0 12.54 12.40 3.79 o 6 6 0 146.52 159.62 6.35 o 7 6 0 217.14 208.45 10.26 o 8 6 0 134.27 143.49 6.10 o 9 6 0 6.78 13.76 7.07 o 10 6 0 36.47 41.05 13.51 o 11 6 0 0.57 6.12 7.88 o 12 6 0 8.13 12.61 10.59 o 13 6 0 1.17 2.58 9.75 o 14 6 0 4.51 7.75 10.22 o 15 6 0 33.55 25.27 18.22 o 16 6 0 90.66 49.23 32.30 o 1 7 0 4367.18 4665.25 63.36 o 2 7 0 4606.68 4569.48 59.14 o 3 7 0 679.64 659.98 10.14 o 4 7 0 101.95 91.21 5.06 o 5 7 0 4597.65 4444.89 80.07 o 6 7 0 2858.38 2741.04 77.13 o 7 7 0 19.04 21.23 7.79 o 8 7 0 2202.15 2154.36 43.60 o 9 7 0 1449.97 1459.89 40.70 o 10 7 0 139.68 160.41 17.04 o 11 7 0 348.70 362.68 19.56 o 12 7 0 2139.12 2229.15 48.68 o 13 7 0 1209.58 1170.71 43.55 o 14 7 0 26.42 17.48 14.57 o 15 7 0 248.83 260.69 22.52 o 16 7 0 755.16 709.68 28.24 o 0 8 0 397.70 516.93 39.13 o 1 8 0 709.82 733.54 14.54 o 2 8 0 475.73 485.69 8.27 o 3 8 0 305.57 295.29 7.34 o 4 8 0 122.90 122.31 5.27 o 5 8 0 16.38 15.11 5.90 o 6 8 0 125.11 117.44 6.42 o 7 8 0 383.94 371.69 13.80 o 8 8 0 540.31 520.92 19.40 o 9 8 0 163.03 133.11 15.49 o 10 8 0 6.45 16.42 11.86 o 11 8 0 409.80 364.00 19.22 o 12 8 0 219.71 196.30 17.92 o 13 8 0 16.19 17.63 10.24 o 14 8 0 324.59 348.10 21.62 o 15 8 0 219.59 234.97 19.63 o 1 9 0 17.38 24.51 13.96 o 2 9 0 1170.89 1201.01 17.92 o 3 9 0 39.08 40.46 3.18 o 4 9 0 437.02 418.42 9.95 o 5 9 0 895.30 864.79 20.97 o 6 9 0 771.34 810.26 17.07 o 7 9 0 25.84 29.60 11.81 o 8 9 0 570.39 568.00 18.64 o 9 9 0 849.55 884.41 30.77 o 10 9 0 434.01 451.24 23.77 o 11 9 0 124.59 98.24 46.53 o 12 9 0 602.69 620.84 28.50 o 13 9 0 388.46 382.51 25.07 o 14 9 0 32.82 15.12 18.28 o 0 10 0 1260.48 1295.89 70.22 o 1 10 0 1168.10 1133.50 45.28 o 2 10 0 324.35 292.42 31.35 o 3 10 0 3554.03 3723.13 34.51 o 4 10 0 938.25 997.72 27.34 o 5 10 0 320.88 330.00 15.31 o 6 10 0 441.66 394.08 21.60 o 7 10 0 937.93 999.78 32.43 o 8 10 0 242.07 273.21 26.90 o 9 10 0 198.69 187.79 19.55 o 10 10 0 473.72 492.71 26.23 o 11 10 0 249.86 257.11 23.08 o 12 10 0 2.54 2.48 10.30 o 13 10 0 17.67 14.05 10.37 o 1 11 0 191.62 189.70 28.85 o 2 11 0 59.70 61.26 46.94 o 3 11 0 22.36 26.21 18.21 o 4 11 0 996.29 941.96 38.51 o 5 11 0 1029.04 1089.65 44.22 o 6 11 0 192.18 194.01 24.11 o 7 11 0 49.00 57.84 42.68 o 8 11 0 49.57 40.77 33.69 o 9 11 0 64.04 63.83 44.64 o 10 11 0 44.05 36.18 18.48 o 11 11 0 5.75 8.41 11.04 o 12 11 0 389.69 384.89 32.51 o 0 12 0 1231.58 1320.15 93.28 o 1 12 0 165.62 186.47 32.20 o 2 12 0 103.35 100.65 68.32 o 3 12 0 1387.17 1434.67 65.04 o 4 12 0 1115.29 1175.88 58.34 o 5 12 0 361.90 390.75 25.15 o 6 12 0 266.69 286.41 24.44 o 7 12 0 633.15 678.65 47.30 o 8 12 0 933.70 993.74 63.64 o 9 12 0 136.98 109.47 94.91 o 10 12 0 24.17 19.27 16.44 o 1 13 0 97.54 85.24 59.17 o 2 13 0 27.87 24.59 34.52 o 3 13 0 11.69 14.67 14.34 o 4 13 0 0.17 3.83 16.38 o 5 13 0 25.24 18.72 18.63 o 6 13 0 4.21 2.02 37.98 o 7 13 0 8.09 8.29 15.40 o 8 13 0 38.25 24.79 27.17 o 0 14 0 343.37 348.30 51.75 o 1 14 0 392.73 401.20 32.50 o 2 14 0 139.22 132.24 30.97 o 3 14 0 462.75 496.70 35.57 o 4 14 0 483.14 498.28 38.02 o 5 14 0 75.73 63.39 79.29 o -18 1 1 727.53 745.11 45.78 o -17 1 1 1188.99 1208.45 88.39 o -16 1 1 119.48 119.72 55.41 o -15 1 1 494.52 446.51 29.87 o -14 1 1 1422.93 1449.86 41.86 o -13 1 1 3447.71 3655.73 101.51 o -12 1 1 24.02 28.92 5.41 o -11 1 1 968.65 986.94 20.52 o -10 1 1 3993.26 4169.07 44.44 o -9 1 1 2490.88 2619.68 31.35 o -8 1 1 58.79 51.48 6.41 o -7 1 1 4309.39 4333.10 47.84 o -6 1 1 13184.97 14466.39 190.89 o -5 1 1 51.84 43.64 5.72 o -4 1 1 4211.16 4316.42 47.30 o -3 1 1 18673.24 19239.05 142.09 o -2 1 1 45.67 48.18 1.98 o -1 1 1 141.57 124.53 2.25 o 0 1 1 122.15 122.68 2.24 o 1 1 1 4034.37 4401.37 41.44 o 2 1 1 1351.22 1347.88 13.06 o 3 1 1 845.03 818.26 9.43 o 4 1 1 10566.22 11661.87 118.08 o 5 1 1 3696.32 3509.52 29.61 o 6 1 1 68.90 63.29 4.07 o 7 1 1 7144.13 7598.88 110.27 o 8 1 1 9880.33 10553.39 91.91 o 9 1 1 393.03 366.08 10.27 o 10 1 1 2713.35 2725.61 51.77 o 11 1 1 9470.71 9648.40 85.51 o 12 1 1 1551.86 1531.48 36.32 o 13 1 1 224.17 212.63 14.41 o 14 1 1 1180.92 1166.38 52.00 o 15 1 1 1578.11 1609.05 59.92 o 16 1 1 187.29 205.66 27.91 o 17 1 1 125.94 129.64 30.71 o -18 2 1 26.48 13.81 11.32 o -17 2 1 32.27 26.60 16.51 o -16 2 1 121.85 101.99 65.52 o -15 2 1 401.00 408.88 30.21 o -14 2 1 6.84 10.09 8.14 o -13 2 1 133.92 111.26 16.76 o -12 2 1 623.69 600.37 24.78 o -11 2 1 510.67 501.98 18.51 o -10 2 1 79.10 84.40 14.87 o -9 2 1 148.49 150.13 10.96 o -8 2 1 2544.76 2492.52 41.95 o -7 2 1 136.47 118.38 7.33 o -6 2 1 629.72 624.50 12.70 o -5 2 1 13762.52 14926.38 105.74 o -4 2 1 1651.54 1663.76 10.75 o -3 2 1 5152.80 5745.04 25.70 o -2 2 1 33021.61 32836.26 167.21 o -1 2 1 165.31 160.71 2.89 o 0 2 1 8442.67 8729.90 48.77 o 1 2 1 669.54 648.12 6.00 o 2 2 1 869.62 799.66 6.83 o 3 2 1 920.87 895.22 8.32 o 4 2 1 1.37 2.53 2.68 o 5 2 1 397.41 374.21 7.25 o 6 2 1 1774.12 1734.20 18.81 o 7 2 1 741.03 758.41 13.45 o 8 2 1 51.20 51.09 6.87 o 9 2 1 1455.20 1389.16 22.12 o 10 2 1 2893.09 2818.36 47.51 o 11 2 1 43.20 34.25 5.28 o 12 2 1 268.91 241.95 16.44 o 13 2 1 133.67 118.71 16.14 o 14 2 1 40.14 30.17 15.34 o 15 2 1 1.26 6.04 14.98 o 16 2 1 29.35 32.68 18.52 o 17 2 1 24.45 15.96 13.37 o -18 3 1 85.92 63.09 44.49 o -17 3 1 668.54 683.54 39.12 o -16 3 1 195.95 183.14 27.89 o -15 3 1 184.50 159.48 21.98 o -14 3 1 576.40 583.48 26.73 o -13 3 1 1621.54 1539.88 36.03 o -12 3 1 94.64 94.75 29.44 o -11 3 1 558.31 562.92 21.71 o -10 3 1 2295.57 2404.33 50.80 o -9 3 1 1124.78 1082.24 26.45 o -8 3 1 47.63 58.32 19.62 o -7 3 1 6754.13 6802.70 140.13 o -6 3 1 8605.94 9135.69 157.86 o -5 3 1 79.14 77.28 3.52 o -4 3 1 203.71 176.39 3.99 o -3 3 1 2203.24 2086.69 14.64 o -2 3 1 297.97 271.90 4.05 o -1 3 1 9050.04 9504.37 73.92 o 0 3 1 8462.03 8843.44 60.43 o 1 3 1 8557.56 9103.61 54.29 o 2 3 1 75.33 82.13 2.81 o 3 3 1 2527.32 2465.84 16.43 o 4 3 1 9592.61 10353.90 69.29 o 5 3 1 1285.65 1235.09 13.74 o 6 3 1 34.35 32.97 4.95 o 7 3 1 2260.45 2170.00 37.29 o 8 3 1 998.54 924.32 11.12 o 9 3 1 37.75 37.19 14.86 o 10 3 1 8.65 13.94 7.12 o 11 3 1 2486.78 2339.60 48.18 o 12 3 1 233.38 242.28 18.63 o 13 3 1 295.31 286.84 17.92 o 14 3 1 390.64 364.88 18.25 o 15 3 1 1375.26 1358.46 49.86 o 16 3 1 387.07 414.10 34.51 o 17 3 1 4.28 8.63 13.37 o -17 4 1 31.14 19.61 16.65 o -16 4 1 32.00 34.93 17.52 o -15 4 1 287.47 310.88 21.61 o -14 4 1 13.92 16.35 9.91 o -13 4 1 1416.49 1345.05 49.92 o -12 4 1 2690.85 2571.24 70.37 o -11 4 1 1047.69 969.54 28.39 o -10 4 1 20.74 20.44 7.75 o -9 4 1 1158.14 1114.88 33.31 o -8 4 1 2279.46 2142.99 30.57 o -7 4 1 1658.18 1701.55 35.45 o -6 4 1 3132.09 3267.99 30.86 o -5 4 1 7601.11 8439.67 165.79 o -4 4 1 1631.92 1579.18 21.37 o -3 4 1 556.07 597.35 8.82 o -2 4 1 3616.54 3657.55 23.21 o -1 4 1 7541.31 7751.39 72.58 o 0 4 1 289.80 281.64 5.28 o 1 4 1 21.63 43.71 3.47 o 2 4 1 3823.71 3835.07 37.79 o 3 4 1 9108.29 10021.12 64.87 o 4 4 1 1872.20 1953.13 18.81 o 5 4 1 2245.30 2258.78 20.31 o 6 4 1 7761.20 7923.57 108.09 o 7 4 1 2711.77 2761.69 21.37 o 8 4 1 13.79 11.62 3.07 o 9 4 1 3358.32 3193.01 62.26 o 10 4 1 3759.93 3823.94 47.54 o 11 4 1 42.28 45.80 15.09 o 12 4 1 1903.19 1807.37 39.45 o 13 4 1 1174.18 1161.85 41.67 o 14 4 1 87.90 89.62 17.74 o 15 4 1 10.63 10.71 11.00 o 16 4 1 224.44 206.33 25.54 o 17 4 1 604.44 570.36 43.92 o -17 5 1 687.31 696.91 34.78 o -16 5 1 187.21 165.75 18.14 o -15 5 1 8.92 9.02 6.62 o -14 5 1 8.94 17.06 9.23 o -13 5 1 483.27 430.79 21.10 o -12 5 1 135.21 103.27 34.84 o -11 5 1 80.57 80.09 29.92 o -10 5 1 240.44 236.07 17.59 o -9 5 1 4.59 11.05 6.30 o -8 5 1 234.05 234.52 16.27 o -7 5 1 1260.28 1217.87 14.06 o -6 5 1 41.30 51.80 6.42 o -5 5 1 265.52 271.90 6.79 o -4 5 1 62.33 78.48 4.43 o -3 5 1 2737.71 2801.78 36.23 o -2 5 1 34.98 29.45 2.54 o -1 5 1 355.57 362.85 7.05 o 0 5 1 221.02 252.96 6.08 o 1 5 1 5070.41 5433.71 82.52 o 2 5 1 859.30 903.68 11.91 o 3 5 1 2839.70 2909.69 43.52 o 4 5 1 1728.36 1763.67 22.02 o 5 5 1 1847.37 2018.07 23.52 o 6 5 1 9.33 22.49 7.71 o 7 5 1 10.53 10.63 4.81 o 8 5 1 10.25 19.45 4.92 o 9 5 1 19.38 28.93 10.80 o 10 5 1 168.60 135.89 17.44 o 11 5 1 493.75 467.09 20.92 o 12 5 1 41.39 38.92 18.01 o 13 5 1 197.70 206.54 20.29 o 14 5 1 287.64 256.41 20.13 o 15 5 1 559.69 548.35 29.24 o 16 5 1 68.95 30.85 48.87 o -16 6 1 868.21 927.97 40.60 o -15 6 1 493.70 504.94 28.92 o -14 6 1 82.53 78.60 39.08 o -13 6 1 793.18 797.81 32.78 o -12 6 1 2489.33 2457.05 60.65 o -11 6 1 1296.00 1257.26 34.96 o -10 6 1 387.20 368.64 18.54 o -9 6 1 3660.34 3673.63 79.68 o -8 6 1 3583.11 3696.58 52.60 o -7 6 1 729.45 737.69 14.42 o -6 6 1 899.03 860.14 14.43 o -5 6 1 3414.17 3365.87 30.40 o -4 6 1 4899.56 4838.80 56.13 o -3 6 1 1439.42 1542.38 18.23 o -2 6 1 1252.53 1207.99 16.75 o -1 6 1 6558.77 6609.38 66.40 o 0 6 1 2290.85 2250.99 43.35 o 1 6 1 303.56 378.31 5.80 o 2 6 1 7582.14 7810.62 122.57 o 3 6 1 3801.69 3708.60 28.43 o 4 6 1 266.92 263.93 7.22 o 5 6 1 3040.47 2955.93 57.91 o 6 6 1 4243.95 4171.07 113.90 o 7 6 1 1000.90 1001.04 22.35 o 8 6 1 17.59 22.50 7.01 o 9 6 1 5690.87 5666.87 122.01 o 10 6 1 2463.38 2396.15 59.82 o 11 6 1 209.53 177.54 25.46 o 12 6 1 673.01 650.39 28.69 o 13 6 1 1208.28 1177.75 43.78 o 14 6 1 625.10 649.35 32.72 o 15 6 1 388.67 375.30 22.05 o 16 6 1 298.14 265.26 22.09 o -16 7 1 54.69 39.99 24.02 o -15 7 1 32.85 26.29 14.49 o -14 7 1 49.33 43.23 18.59 o -13 7 1 1.45 7.60 7.40 o -12 7 1 27.50 29.71 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