#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:49:22 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181296 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/74/2237458.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_2237458_Fobs loop_ _publ_author_name 'Han, Shuwen' 'Shi, Yongheng' 'Yuli, Wang' 'Zhao, Guilong' 'Xu, Weiren' _publ_section_title ; 1-(5-Bromo-2-chlorophenyl)-2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane ; _journal_coeditor_code CV5386 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o405 _journal_volume 69 _journal_year 2013 _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 98.348 _cell_angle_gamma 90.000 _cell_length_a 27.4469 _cell_length_b 8.8863 _cell_length_c 28.8611 _exptl_crystal_F_000 3360.00 _reflns_d_resolution_high 0.8403 _cod_data_source_file cv5386Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' shelx in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 704.91 _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 1896.37 1168.80 334.80 o 4 0 0 10112.22 12592.36 564.48 o 6 0 0 877.72 719.48 155.97 o 8 0 0 401248.34 376610.84 14725.12 o 10 0 0 54592.46 52810.88 964.61 o 12 0 0 268207.66 290558.38 84277.27 o 14 0 0 88.85 507.52 175.67 o 16 0 0 4282.03 4214.31 709.58 o 18 0 0 13848.18 15187.48 2153.18 o 20 0 0 9793.88 12613.93 2108.39 o 22 0 0 264.31 303.07 82.48 o 24 0 0 11155.87 15333.78 4605.59 o 26 0 0 3678.26 2647.04 783.62 o 28 0 0 11082.36 10680.41 3392.89 o 30 0 0 1652.46 1582.89 635.97 o 32 0 0 598.90 580.25 354.50 o 1 1 0 1548.81 2216.75 111.53 o 3 1 0 29451.17 27420.97 526.94 o 5 1 0 12756.90 11519.71 601.90 o 7 1 0 3104.96 3232.27 114.72 o 11 1 0 38732.26 36299.21 982.09 o 13 1 0 9797.63 8066.15 470.06 o 15 1 0 82820.44 90668.59 1784.87 o 17 1 0 7791.96 11224.64 732.03 o 19 1 0 5796.55 8340.57 1067.36 o 21 1 0 1864.06 1606.37 234.52 o 23 1 0 89868.22 56968.63 13189.96 o 25 1 0 404.05 278.62 99.66 o 27 1 0 127.41 539.99 587.36 o 29 1 0 10.19 238.69 139.16 o 31 1 0 6775.45 6504.63 1424.51 o 0 2 0 43279.27 43114.73 1033.93 o 2 2 0 499.16 879.79 115.38 o 4 2 0 134964.13 121778.48 2066.91 o 6 2 0 2475.31 2361.99 138.31 o 8 2 0 12358.08 11454.70 353.12 o 10 2 0 8611.82 7543.49 494.72 o 12 2 0 3803.05 3701.17 376.60 o 14 2 0 895.44 1064.33 248.26 o 16 2 0 60509.22 58924.77 6109.38 o 18 2 0 10285.36 12278.36 848.47 o 20 2 0 958.02 1376.35 989.94 o 22 2 0 228.07 288.35 73.09 o 24 2 0 9737.46 12287.88 1214.53 o 26 2 0 7076.63 8916.49 1367.20 o 28 2 0 8291.57 7765.88 1301.21 o 30 2 0 5939.87 5538.79 1072.19 o 1 3 0 19798.91 20028.24 766.45 o 3 3 0 59005.65 49968.93 1759.26 o 5 3 0 45076.16 44044.64 1095.38 o 7 3 0 50695.83 47930.25 1127.23 o 9 3 0 830.62 703.46 115.78 o 11 3 0 82989.67 62466.12 6763.91 o 13 3 0 11841.60 11770.74 484.23 o 15 3 0 14006.47 13525.46 1433.00 o 17 3 0 9417.65 10685.22 1099.86 o 19 3 0 7023.02 9365.22 1718.43 o 21 3 0 1921.80 2184.71 467.67 o 23 3 0 21320.47 32189.95 3828.04 o 25 3 0 2193.01 2512.03 631.01 o 27 3 0 4180.81 3651.04 776.85 o 29 3 0 1405.41 2160.29 519.92 o 0 4 0 211594.58 212307.84 14760.06 o 2 4 0 10070.91 11230.51 993.64 o 4 4 0 554.10 814.63 144.40 o 6 4 0 18712.41 21010.27 1220.34 o 8 4 0 15649.47 12258.44 753.87 o 10 4 0 1147.77 1658.86 372.54 o 12 4 0 39062.14 39206.78 1770.48 o 14 4 0 4774.36 6885.65 1043.73 o 16 4 0 27088.32 30065.73 1131.18 o 18 4 0 7012.15 8617.76 1743.11 o 20 4 0 21585.87 27176.24 1944.45 o 22 4 0 4317.82 5530.91 1106.93 o 24 4 0 570.24 550.73 175.45 o 26 4 0 9521.77 9748.61 1683.53 o 28 4 0 11378.83 11688.75 2318.37 o 1 5 0 2420.55 3754.13 571.98 o 3 5 0 47536.25 47595.34 2078.04 o 5 5 0 14400.42 11822.89 911.72 o 7 5 0 53735.28 45514.16 1628.28 o 9 5 0 27769.08 26870.51 870.39 o 11 5 0 3748.97 4870.81 658.26 o 13 5 0 220.44 216.33 184.75 o 15 5 0 15958.47 19000.25 880.50 o 17 5 0 2270.69 1722.71 263.40 o 19 5 0 5607.82 6904.45 1437.12 o 21 5 0 505.30 679.09 443.52 o 23 5 0 1569.38 1611.96 471.41 o 25 5 0 181.67 91.85 134.77 o 27 5 0 577.54 615.51 263.23 o 0 6 0 41042.35 33914.80 8920.11 o 2 6 0 4122.74 4533.83 595.18 o 4 6 0 340.43 940.42 324.51 o 6 6 0 1475.15 1282.99 167.02 o 8 6 0 54970.70 53774.74 2003.19 o 10 6 0 405.19 434.60 102.73 o 12 6 0 12472.79 16353.21 1070.54 o 14 6 0 9381.69 9590.61 1130.31 o 16 6 0 17663.35 16999.24 1236.91 o 18 6 0 1466.15 1298.40 311.24 o 20 6 0 4358.70 4803.08 1122.26 o 22 6 0 3724.88 2869.32 757.31 o 24 6 0 905.94 1001.81 412.55 o 26 6 0 6799.63 5553.28 1116.20 o 1 7 0 26247.20 25215.12 2283.29 o 3 7 0 14281.91 15372.42 1279.97 o 5 7 0 302.23 534.06 233.14 o 7 7 0 1278.20 1951.36 395.80 o 9 7 0 8130.21 8329.82 3623.30 o 11 7 0 34426.10 33620.86 2047.65 o 13 7 0 73.34 395.06 108.35 o 15 7 0 99.71 362.98 169.14 o 17 7 0 157.50 250.61 101.70 o 19 7 0 2142.11 2285.08 739.80 o 21 7 0 454.55 628.71 268.70 o 23 7 0 10805.04 9217.73 2367.72 o 0 8 0 3080.72 3571.17 1594.24 o 2 8 0 631.77 624.63 111.72 o 4 8 0 3603.08 3722.64 1394.06 o 6 8 0 239.21 1200.06 427.82 o 8 8 0 5418.27 5921.12 1309.31 o 10 8 0 1047.29 1074.93 254.09 o 12 8 0 1120.60 2080.33 616.57 o 14 8 0 4425.72 6068.96 3498.16 o 16 8 0 197.55 648.44 302.63 o 18 8 0 731.86 730.46 290.18 o 20 8 0 8689.92 7785.42 1796.84 o 1 9 0 88.37 332.34 478.65 o 3 9 0 4766.08 4699.40 915.57 o 5 9 0 7261.21 5175.74 1011.73 o 7 9 0 4508.48 3486.91 806.79 o 9 9 0 1902.49 1785.49 681.05 o 11 9 0 4764.22 4081.93 1313.40 o 13 9 0 130.86 151.03 178.22 o 15 9 0 437.07 994.76 391.74 o 0 10 0 839.62 1015.42 910.92 o 2 10 0 13622.63 14164.40 3042.53 o 4 10 0 3364.63 2923.73 1054.01 o 6 10 0 17813.45 18994.53 3648.44 o 8 10 0 538.60 608.98 314.97 o 10 10 0 10.21 242.83 201.87 o -31 1 1 4.97 115.02 215.83 o -29 1 1 1975.01 2029.03 710.49 o -27 1 1 55.99 109.72 104.66 o -25 1 1 2636.75 2767.49 423.03 o -23 1 1 13599.70 25114.80 6915.37 o -21 1 1 1110.09 906.29 216.49 o -19 1 1 3922.99 4346.08 809.55 o -17 1 1 30605.43 31308.35 1166.13 o -15 1 1 5044.74 4840.12 554.04 o -13 1 1 13272.57 13195.95 504.12 o -11 1 1 1041.66 1878.85 164.73 o -9 1 1 72937.40 70103.26 2224.32 o -7 1 1 5573.21 5430.23 187.78 o -5 1 1 99045.70 89323.95 1599.94 o -3 1 1 3545.82 3256.01 101.47 o -1 1 1 2583.20 2191.30 101.01 o 1 1 1 7661.46 7536.23 217.66 o 3 1 1 55835.84 46662.55 3182.62 o 7 1 1 886.25 902.78 118.39 o 9 1 1 25719.17 27593.14 485.61 o 11 1 1 2506.47 2430.38 166.19 o 13 1 1 19586.02 17337.13 659.41 o 15 1 1 1891.62 1425.02 268.80 o 17 1 1 34339.08 36303.28 1134.60 o 19 1 1 11735.94 13720.51 1490.02 o 21 1 1 377.14 388.22 77.67 o 23 1 1 10363.51 9408.27 1592.35 o 25 1 1 5.32 2416.62 924.92 o 27 1 1 10452.20 12802.54 1997.93 o 29 1 1 333.10 690.10 436.62 o 31 1 1 299.39 268.34 161.78 o -30 2 1 645.97 678.04 387.98 o -28 2 1 2026.54 3253.36 901.45 o -26 2 1 1090.08 1675.55 760.63 o -24 2 1 990.07 2625.14 760.23 o -22 2 1 2884.25 2903.75 550.26 o -20 2 1 4459.43 3722.26 640.58 o -18 2 1 1774.64 1722.55 425.83 o -16 2 1 489.31 864.40 386.45 o -14 2 1 714.50 465.91 148.65 o -12 2 1 1877.68 2039.84 391.71 o -10 2 1 29444.79 25485.12 744.45 o -8 2 1 4685.31 3361.93 129.26 o -6 2 1 12034.46 10520.65 343.16 o -4 2 1 41357.37 44966.95 879.45 o -2 2 1 9269.32 11186.78 357.54 o 0 2 1 3742.14 3826.56 159.11 o 2 2 1 36163.43 36814.40 753.07 o 4 2 1 44137.41 44949.89 755.49 o 6 2 1 29182.90 29073.20 1262.90 o 8 2 1 18234.05 15323.19 599.11 o 10 2 1 38511.56 37345.79 886.83 o 12 2 1 4785.08 3926.48 361.35 o 14 2 1 5295.23 3482.05 870.50 o 16 2 1 2504.17 2684.63 440.44 o 18 2 1 1103.71 611.79 520.62 o 20 2 1 19961.21 22236.67 2189.76 o 22 2 1 720.41 1062.46 1777.53 o 24 2 1 485.66 598.69 134.18 o 26 2 1 2296.85 2539.82 559.72 o 28 2 1 884.53 971.41 248.05 o 30 2 1 675.45 501.63 171.56 o -31 3 1 188.90 304.39 179.02 o -29 3 1 861.55 1001.70 366.73 o -27 3 1 142.89 313.90 253.54 o -25 3 1 1933.65 1842.66 414.36 o -23 3 1 1197.12 2675.82 2017.08 o -21 3 1 742.97 103.58 536.49 o -19 3 1 3036.70 2827.27 660.52 o -17 3 1 1083.63 1783.56 653.13 o -15 3 1 36640.00 41219.60 2064.15 o -13 3 1 10141.11 15991.44 2272.75 o -11 3 1 3775.74 2637.04 569.20 o -9 3 1 8900.65 11402.19 3393.65 o -7 3 1 1626.18 1578.62 132.64 o -5 3 1 24159.87 20659.47 785.26 o -3 3 1 118049.81 114279.61 4660.90 o -1 3 1 1120.61 14792.15 5413.85 o 1 3 1 7506.34 8585.53 317.73 o 3 3 1 66882.13 68800.34 1670.88 o 7 3 1 61326.78 52928.41 1351.01 o 9 3 1 66.57 292.81 50.98 o 11 3 1 27.95 1011.63 327.19 o 13 3 1 1786.20 2400.33 441.21 o 15 3 1 43546.38 44863.32 1772.58 o 17 3 1 3186.98 3804.44 882.65 o 19 3 1 2327.30 4809.84 2542.68 o 21 3 1 202.49 320.94 174.32 o 23 3 1 5185.75 3875.67 930.78 o 25 3 1 156.59 337.56 167.88 o 27 3 1 58.39 289.39 145.42 o 29 3 1 3184.00 3423.33 847.43 o -30 4 1 4229.07 5117.71 1060.81 o -28 4 1 1857.63 3080.97 1206.43 o -26 4 1 3956.55 3716.19 1194.10 o -24 4 1 187.07 586.51 267.82 o -22 4 1 640.58 1218.15 480.47 o -20 4 1 673.37 1294.14 1457.63 o -18 4 1 25935.11 28648.92 2434.96 o -16 4 1 7565.31 9396.72 3412.26 o -14 4 1 7731.13 8635.56 751.98 o -12 4 1 820.06 1253.38 325.56 o -10 4 1 20938.52 19377.24 924.11 o -8 4 1 13532.12 13228.13 616.24 o -6 4 1 43492.45 42861.26 1247.52 o -4 4 1 2032.72 1788.02 242.02 o -2 4 1 29162.87 28466.39 1017.55 o 0 4 1 33253.32 40710.77 5019.17 o 2 4 1 13604.04 16683.11 650.89 o 4 4 1 24901.61 22099.68 847.80 o 6 4 1 45809.14 45710.24 1799.57 o 8 4 1 16322.39 16168.25 637.11 o 10 4 1 1335.93 1178.95 292.82 o 12 4 1 2458.09 2441.21 682.38 o 14 4 1 4181.62 6061.77 1249.65 o 16 4 1 13164.00 15081.07 1889.21 o 18 4 1 220.83 453.27 104.12 o 20 4 1 326.84 1138.26 490.46 o 22 4 1 3401.03 3955.64 4154.26 o 24 4 1 153.31 329.32 109.09 o 26 4 1 149.25 297.13 161.85 o 28 4 1 30.09 444.81 360.16 o -27 5 1 372.64 299.08 214.08 o -25 5 1 130.61 -58.37 163.80 o -23 5 1 1592.25 1644.03 473.33 o -21 5 1 16.05 355.79 188.13 o -19 5 1 3179.26 3300.97 410.47 o -17 5 1 1055.41 2150.20 615.17 o -15 5 1 13849.38 14699.26 709.79 o -11 5 1 7560.56 7681.83 760.86 o -9 5 1 10892.57 11029.98 779.29 o -7 5 1 15369.28 19541.08 1792.74 o -5 5 1 2752.21 3767.88 545.87 o -3 5 1 1653.10 4389.07 1788.93 o -1 5 1 14256.37 13429.65 905.73 o 1 5 1 5440.38 5429.92 713.13 o 3 5 1 12846.68 12159.45 789.65 o 5 5 1 7590.10 8079.13 595.83 o 7 5 1 3826.45 4737.27 773.82 o 9 5 1 474.72 1198.36 370.26 o 11 5 1 17411.12 19671.95 1110.73 o 13 5 1 11950.37 11925.03 1300.22 o 15 5 1 4065.87 4704.12 967.74 o 17 5 1 10204.50 10465.86 1723.44 o 19 5 1 671.85 978.08 276.33 o 21 5 1 5661.29 6405.55 1590.78 o 23 5 1 1124.00 997.95 387.68 o 25 5 1 17.32 315.69 517.02 o 27 5 1 1.23 306.58 148.06 o -26 6 1 645.40 855.78 345.08 o -24 6 1 14556.77 10975.79 2593.93 o -22 6 1 5095.15 5643.35 944.92 o -20 6 1 308.83 677.61 317.04 o -18 6 1 7561.85 8762.91 1614.11 o -16 6 1 12870.73 15632.04 1672.26 o -14 6 1 11945.30 17206.89 1894.06 o -12 6 1 21691.39 23015.92 1644.63 o -10 6 1 11789.46 13131.99 1338.28 o -8 6 1 27550.73 24477.79 1763.14 o -6 6 1 5522.39 12621.90 3380.96 o -4 6 1 7844.47 7945.37 783.10 o -2 6 1 5740.16 5282.58 742.83 o 0 6 1 9301.78 15129.20 3288.80 o 2 6 1 637.14 1356.65 1260.63 o 4 6 1 2903.22 2235.73 390.97 o 6 6 1 3720.64 7774.64 1189.04 o 8 6 1 13032.39 19112.80 3254.56 o 10 6 1 23.80 349.72 153.95 o 12 6 1 2081.92 2060.63 425.72 o 14 6 1 2147.26 2932.83 429.26 o 16 6 1 3939.42 3497.95 640.95 o 18 6 1 1189.13 1317.96 274.40 o 20 6 1 66.26 222.21 113.27 o 22 6 1 286.11 534.82 189.65 o 24 6 1 3364.16 2787.60 672.29 o 26 6 1 635.39 582.53 260.54 o -23 7 1 792.67 991.81 1046.70 o -21 7 1 0.19 580.37 242.58 o -19 7 1 414.78 719.21 183.25 o -17 7 1 7809.33 9249.96 1551.98 o -15 7 1 4458.70 5034.47 937.54 o -13 7 1 1047.76 2255.12 519.18 o -11 7 1 6136.65 9197.63 1474.60 o -9 7 1 14278.60 16104.53 1575.43 o -7 7 1 16109.18 15750.53 1158.18 o -5 7 1 5178.41 5699.31 1024.25 o -3 7 1 422.68 1256.17 563.64 o -1 7 1 10720.61 15146.81 2046.66 o 1 7 1 41204.39 40205.45 3319.53 o 3 7 1 960.52 1907.73 882.99 o 5 7 1 674.25 2138.23 587.01 o 7 7 1 4609.45 5304.75 980.02 o 9 7 1 22293.04 19967.88 1507.30 o 11 7 1 224.16 2314.62 1660.29 o 13 7 1 5780.68 5212.83 903.62 o 15 7 1 4250.08 4336.43 936.19 o 17 7 1 1507.51 1501.38 408.45 o 19 7 1 3449.61 4197.27 1441.01 o 21 7 1 2407.23 2183.09 527.76 o 23 7 1 685.22 722.44 270.91 o -20 8 1 4.78 730.18 404.31 o -18 8 1 442.18 524.41 205.45 o -16 8 1 3238.85 3141.20 1124.08 o -14 8 1 4771.76 4337.12 957.62 o -12 8 1 15035.94 16049.57 1859.89 o -10 8 1 451.68 611.89 223.30 o -8 8 1 449.28 979.17 265.90 o -6 8 1 674.68 1691.60 515.53 o -4 8 1 19439.86 19611.27 1678.63 o -2 8 1 842.12 713.42 112.29 o 0 8 1 8858.81 12153.41 1630.11 o 2 8 1 989.27 2423.05 605.74 o 4 8 1 1527.24 1128.57 180.85 o 6 8 1 15888.93 18122.53 1558.31 o 8 8 1 5784.08 6299.61 1331.05 o 10 8 1 792.33 425.04 185.05 o 12 8 1 10942.63 12246.31 1604.16 o 14 8 1 28480.77 13120.48 10120.03 o 16 8 1 2182.35 2356.90 860.01 o 18 8 1 871.18 1307.38 766.28 o 20 8 1 395.98 411.95 191.15 o -17 9 1 2334.97 1908.49 669.41 o -15 9 1 2389.78 2905.55 922.48 o -13 9 1 1798.90 1113.50 446.52 o -11 9 1 3371.05 3483.46 982.34 o -9 9 1 3763.78 3085.99 893.05 o -7 9 1 1031.57 938.04 267.73 o -5 9 1 773.22 776.27 163.06 o -3 9 1 4869.29 4757.53 911.20 o -1 9 1 3179.85 2735.79 725.02 o 1 9 1 5406.79 5067.99 973.25 o 3 9 1 108.82 464.15 212.07 o 5 9 1 1271.28 1514.46 616.92 o 7 9 1 255.38 309.99 180.02 o 9 9 1 2911.58 2800.01 932.46 o 11 9 1 4372.81 3766.38 938.60 o 13 9 1 295.96 381.93 256.30 o 15 9 1 5312.41 4522.24 1164.86 o -10 10 1 4793.22 4062.91 1319.67 o -8 10 1 6165.37 4729.10 1423.93 o -6 10 1 1010.09 1622.89 697.68 o -4 10 1 16.52 226.86 201.75 o -2 10 1 5493.77 6695.16 2022.63 o 0 10 1 3858.48 3712.77 1060.25 o 2 10 1 104.85 798.09 372.70 o 4 10 1 380.78 538.74 283.85 o 6 10 1 4085.25 5286.77 1191.05 o 8 10 1 2432.08 2174.51 740.54 o 10 10 1 734.83 818.97 383.66 o -32 0 2 15193.04 17060.30 7301.65 o -30 0 2 36.51 292.78 248.53 o -28 0 2 15089.27 14789.94 2037.14 o -26 0 2 13.03 90.38 100.74 o -24 0 2 15973.27 18209.88 2226.33 o -22 0 2 1147.04 1293.75 497.07 o -20 0 2 76026.73 78944.41 4718.48 o -18 0 2 5755.38 4555.75 910.64 o -16 0 2 27920.21 31014.82 1219.89 o -14 0 2 25412.66 28110.13 1722.48 o -12 0 2 32980.22 37034.29 1536.95 o -10 0 2 16918.88 19049.69 1053.27 o -8 0 2 76911.11 72861.57 1777.38 o -6 0 2 109533.78 111737.74 2861.37 o -4 0 2 51854.17 59216.25 1929.24 o -2 0 2 14940.59 11834.38 478.66 o 2 0 2 67218.36 62909.13 1021.28 o 6 0 2 11924.28 12564.27 517.61 o 8 0 2 161.91 547.03 112.53 o 10 0 2 171245.02 173875.22 4967.89 o 12 0 2 53649.29 60161.79 2119.19 o 14 0 2 32486.08 32497.42 966.75 o 16 0 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