#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:03:39 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180951 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/31/2203120.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_2203120_Fobs loop_ _publ_author_name 'Wentrup, Curt' 'Buchanan, Jeff' 'Byriel, Karl A.' 'Kennard, Colin H. L.' _publ_section_title ; Bis(2,4,6-trichlorophenyl) 2-ethylmalonate ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o137 _journal_page_last o138 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 91.412 _cell_angle_beta 92.983 _cell_angle_gamma 112.262 _cell_length_a 7.6480 _cell_length_b 8.5320 _cell_length_c 16.9470 _exptl_crystal_F_000 492.00 _reflns_d_resolution_high 0.8418 _cod_data_source_file tk6145Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 063BUCH2 (C17 H10 O4 CL6) P-1 Z=2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 158.33 _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' 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 1.50 39.91 16.93 o 2 0 0 15912.05 5001.74 17.96 o 3 0 0 639.82 1021.87 6.05 o 4 0 0 3164.62 2093.33 10.28 o -4 1 0 1119.84 1214.16 6.65 o -3 1 0 609.68 634.89 6.05 o -2 1 0 16495.37 4983.60 24.19 o -1 1 0 3807.41 2451.89 6.05 o 0 1 0 8188.46 3567.24 13.60 o 1 1 0 529.59 853.78 4.23 o 2 1 0 1785.86 1671.28 7.86 o 3 1 0 240.06 518.80 7.26 o 4 1 0 761.64 988.62 7.26 o -3 2 0 2751.81 1884.12 8.47 o -2 2 0 2692.17 2203.98 8.47 o -1 2 0 472.58 786.66 4.84 o 0 2 0 1794.22 1688.51 5.56 o 1 2 0 1456.85 1335.09 6.65 o 2 2 0 4438.64 2348.50 10.28 o 3 2 0 36.75 231.58 7.86 o 4 2 0 14.60 123.35 10.28 o -4 3 0 1384.40 1148.85 6.65 o -3 3 0 674.77 904.57 6.05 o -2 3 0 1234.66 1421.55 7.26 o -1 3 0 1236.89 1400.39 7.26 o 0 3 0 69.85 328.12 5.33 o 1 3 0 1514.70 1475.97 7.26 o 2 3 0 75.58 287.21 9.07 o 3 3 0 73.58 292.05 8.47 o 4 3 0 93.22 191.68 9.67 o 5 3 0 11.23 64.70 27.21 o -4 4 0 72.55 86.47 10.88 o -3 4 0 1236.20 1518.30 7.26 o -2 4 0 782.88 858.01 6.65 o -1 4 0 1068.74 1272.20 6.65 o 0 4 0 360.45 661.99 4.90 o 1 4 0 146.30 382.75 7.86 o 2 4 0 1932.39 1303.04 7.26 o 3 4 0 29.70 33.86 30.23 o 4 4 0 165.41 240.65 10.28 o 5 4 0 30.01 111.86 13.30 o -4 5 0 133.73 446.84 8.47 o -3 5 0 955.66 1148.25 7.26 o -2 5 0 1293.10 1249.23 7.26 o -1 5 0 3526.24 1982.68 10.28 o 0 5 0 207.35 462.74 8.47 o 1 5 0 57.17 78.61 19.35 o 2 5 0 1010.16 841.69 9.07 o 3 5 0 53.27 150.56 10.88 o 4 5 0 196.51 223.12 10.88 o 5 5 0 29.43 63.49 32.05 o -4 6 0 602.33 743.73 8.47 o -3 6 0 24.55 115.49 10.28 o -2 6 0 82.03 186.24 9.07 o -1 6 0 250.71 554.47 8.47 o 0 6 0 121.11 302.67 16.93 o 1 6 0 924.60 780.62 9.07 o 2 6 0 791.76 596.80 9.67 o 3 6 0 918.07 549.64 10.88 o 4 6 0 201.48 207.40 13.30 o -4 7 0 733.24 722.57 9.67 o -3 7 0 105.58 197.12 9.67 o -2 7 0 1268.60 1024.90 9.07 o -1 7 0 2139.69 1203.27 9.07 o 0 7 0 700.33 668.60 9.98 o 1 7 0 11.33 87.07 23.58 o 2 7 0 0.80 65.30 30.23 o 3 7 0 377.13 325.31 12.70 o -4 8 0 1094.96 838.06 10.28 o -3 8 0 255.69 338.61 10.28 o -2 8 0 206.44 318.05 10.28 o -1 8 0 114.12 263.63 10.88 o 0 8 0 607.34 367.95 7.70 o 1 8 0 10.43 48.98 32.05 o 2 8 0 69.93 43.54 34.47 o -4 9 0 426.85 458.33 11.49 o -3 9 0 174.85 237.03 11.49 o -2 9 0 32.95 121.54 22.98 o -1 9 0 311.87 411.77 12.09 o 0 9 0 14.21 4.49 38.70 o -4 10 0 29.21 -34.47 42.33 o -3 10 0 414.94 337.40 13.30 o 3 -10 1 170.83 299.31 13.30 o 4 -10 1 46.06 93.12 26.00 o 0 -9 1 98.82 187.53 11.66 o 1 -9 1 23.96 42.33 37.49 o 2 -9 1 0.96 -15.72 15.72 o 3 -9 1 648.07 474.05 11.49 o 4 -9 1 915.76 658.47 12.09 o -2 -8 1 65.98 103.40 24.79 o -1 -8 1 11.82 32.05 37.49 o 0 -8 1 1.62 -2.03 55.02 o 1 -8 1 76.96 229.77 10.88 o 2 -8 1 0.23 -16.93 39.30 o 3 -8 1 0.20 70.14 26.00 o 4 -8 1 111.64 295.68 10.88 o -3 -7 1 1.25 83.44 28.42 o -2 -7 1 60.13 164.47 12.09 o -1 -7 1 1454.17 899.73 9.67 o 0 -7 1 256.62 374.92 11.19 o 1 -7 1 93.23 242.47 9.67 o 2 -7 1 467.81 546.01 9.07 o 3 -7 1 62.40 221.91 9.67 o 4 -7 1 339.33 416.61 9.67 o -4 -6 1 287.86 230.98 12.70 o -3 -6 1 49.79 111.86 13.30 o -2 -6 1 665.68 702.61 9.67 o -1 -6 1 242.61 344.05 9.67 o 0 -6 1 716.30 830.72 6.19 o 1 -6 1 248.39 416.01 8.47 o 2 -6 1 98.02 231.58 9.07 o 3 -6 1 1276.68 968.06 8.47 o 4 -6 1 130.73 191.68 9.67 o -5 -5 1 0.19 -15.72 15.72 o -4 -5 1 16.80 -27.21 27.21 o -3 -5 1 142.59 378.52 9.67 o -2 -5 1 201.35 296.89 9.07 o -1 -5 1 1253.43 1106.53 7.86 o 0 -5 1 1266.59 1047.42 5.33 o 1 -5 1 693.48 892.48 7.26 o 2 -5 1 1071.67 1184.53 7.86 o 3 -5 1 339.06 607.68 7.86 o 4 -5 1 1692.90 1348.99 7.86 o -5 -4 1 112.85 197.12 11.49 o -4 -4 1 559.24 504.89 9.67 o -3 -4 1 38.28 197.72 9.67 o -2 -4 1 1231.57 1030.34 7.26 o -1 -4 1 86.63 279.35 7.86 o 0 -4 1 1054.98 1026.21 4.90 o 1 -4 1 386.74 712.29 6.65 o 2 -4 1 86.17 266.65 7.26 o 3 -4 1 29.96 194.70 7.86 o 4 -4 1 424.70 631.26 7.86 o -5 -3 1 446.17 507.91 9.67 o -4 -3 1 315.21 460.75 9.07 o -3 -3 1 828.67 833.22 7.86 o -2 -3 1 161.29 301.73 7.26 o -1 -3 1 917.79 954.76 6.05 o 0 -3 1 64.42 252.20 5.03 o 1 -3 1 5678.71 2846.13 9.07 o 2 -3 1 2167.79 1670.67 8.47 o 3 -3 1 99.36 264.24 9.67 o 4 -3 1 844.50 940.85 6.65 o -4 -2 1 3.45 50.79 23.58 o -3 -2 1 495.33 501.26 7.86 o -2 -2 1 1451.25 1290.34 6.05 o -1 -2 1 592.53 986.20 5.44 o 0 -2 1 1182.83 1405.53 4.70 o 1 -2 1 907.46 1214.76 6.05 o 2 -2 1 1341.34 1269.78 6.65 o 3 -2 1 860.84 1026.11 6.05 o -4 -1 1 440.31 547.22 7.86 o -3 -1 1 96.85 295.68 8.47 o -2 -1 1 2185.81 1720.86 7.86 o -1 -1 1 4463.96 2492.41 7.26 o 0 -1 1 1261.08 1445.14 3.85 o 1 -1 1 13.97 56.84 15.12 o 2 -1 1 352.83 888.24 4.84 o 3 -1 1 3230.16 2225.75 9.67 o 4 -1 1 776.34 1099.88 6.65 o -4 0 1 1477.37 1413.09 7.26 o -3 0 1 107.48 469.82 6.65 o -2 0 1 25069.41 5873.08 20.52 o -1 0 1 74.72 429.31 4.84 o 1 0 1 2220.85 1823.65 6.05 o 2 0 1 3822.09 2463.10 6.95 o 3 0 1 210.74 325.91 7.86 o 4 0 1 6035.78 2635.11 11.49 o -4 1 1 50.00 159.03 7.86 o -3 1 1 417.69 625.22 6.05 o -2 1 1 7226.94 3158.74 7.86 o -1 1 1 694.80 1120.43 5.44 o 0 1 1 939.77 1217.81 5.44 o 1 1 1 420.83 785.45 4.84 o 2 1 1 1381.18 1497.74 7.26 o 3 1 1 298.80 542.98 7.26 o 4 1 1 775.87 858.62 7.26 o -4 2 1 26.71 67.12 0.06 o -3 2 1 3452.88 2159.24 9.67 o -2 2 1 3038.54 2060.07 8.47 o -1 2 1 807.93 1137.36 5.44 o 0 2 1 2737.80 2044.68 6.35 o 1 2 1 8376.73 3411.49 9.07 o 2 2 1 1541.64 1371.37 6.65 o 3 2 1 6801.87 2728.22 11.49 o 4 2 1 105.25 278.14 8.47 o -4 3 1 248.65 551.45 7.26 o -3 3 1 3874.13 2372.08 10.28 o -2 3 1 323.22 702.01 6.05 o -1 3 1 3384.70 2393.24 9.07 o 0 3 1 5007.00 2602.70 25.40 o 1 3 1 1902.30 1586.02 7.86 o 2 3 1 418.73 752.20 7.26 o 3 3 1 127.94 388.19 9.07 o 4 3 1 115.02 267.86 9.67 o 5 3 1 370.89 373.07 10.28 o -4 4 1 2.13 81.63 18.14 o -3 4 1 1202.91 1395.55 6.65 o -2 4 1 35.89 16.33 33.86 o -1 4 1 2953.21 2040.73 9.07 o 0 4 1 4789.85 2251.77 7.70 o 1 4 1 1342.60 1327.23 6.65 o 2 4 1 164.24 366.42 8.47 o 3 4 1 75.41 220.10 9.67 o 4 4 1 463.67 419.03 9.67 o 5 4 1 847.98 521.82 10.88 o -4 5 1 26.03 43.54 26.61 o -3 5 1 3909.79 2032.26 10.88 o -2 5 1 99.38 385.17 7.86 o -1 5 1 0.12 44.74 22.37 o 0 5 1 1504.28 1148.25 5.13 o 1 5 1 22.59 140.89 9.67 o 2 5 1 0.28 40.51 16.93 o 3 5 1 48.87 107.63 19.35 o 4 5 1 228.23 333.77 10.88 o 5 5 1 24.91 50.79 30.84 o -4 6 1 56.55 97.35 11.49 o -3 6 1 224.27 454.70 8.47 o -2 6 1 16.06 60.47 22.37 o -1 6 1 210.78 347.07 8.47 o 0 6 1 175.45 355.56 6.41 o 1 6 1 115.92 218.28 9.67 o 2 6 1 267.50 338.00 10.28 o 3 6 1 20.73 73.16 29.02 o 4 6 1 381.37 280.56 12.09 o -4 7 1 527.65 619.78 9.67 o -3 7 1 439.07 412.38 9.67 o -2 7 1 21.53 100.37 19.95 o -1 7 1 834.21 825.36 9.67 o 0 7 1 107.88 256.52 7.27 o 1 7 1 2.10 59.26 24.79 o 2 7 1 1036.10 669.96 10.88 o 3 7 1 36.93 69.54 28.42 o -4 8 1 1.68 135.44 20.56 o -3 8 1 24.72 199.54 10.28 o -2 8 1 706.86 622.80 10.28 o -1 8 1 299.58 325.91 10.28 o 0 8 1 76.90 204.40 11.49 o 1 8 1 180.63 201.96 12.70 o 2 8 1 10.61 52.00 29.02 o -4 9 1 235.35 270.89 12.09 o -3 9 1 35.91 100.98 25.40 o -2 9 1 8.50 71.95 29.63 o -1 9 1 718.18 493.40 12.09 o 0 9 1 109.54 152.73 11.98 o -4 10 1 263.47 218.28 22.37 o -3 10 1 30.54 94.93 29.02 o 3 -10 2 414.60 341.63 13.30 o 4 -10 2 0.54 71.35 29.63 o 0 -9 2 92.05 126.93 27.51 o 1 -9 2 78.53 146.33 13.91 o 2 -9 2 298.37 384.56 12.09 o 3 -9 2 258.35 315.63 11.49 o 4 -9 2 322.36 371.87 11.49 o -2 -8 2 7.13 51.40 31.44 o -1 -8 2 129.41 199.54 12.70 o 0 -8 2 219.92 309.93 23.88 o 1 -8 2 612.29 511.54 10.28 o 2 -8 2 1153.74 846.52 10.28 o 3 -8 2 18.25 29.63 36.28 o 4 -8 2 1998.41 1257.69 9.67 o -3 -7 2 567.54 422.05 12.09 o -2 -7 2 248.48 271.49 10.88 o -1 -7 2 68.62 159.03 10.88 o 0 -7 2 196.28 375.52 6.84 o 1 -7 2 225.77 353.73 9.67 o 2 -7 2 3401.30 1623.51 8.47 o 3 -7 2 258.55 376.10 9.67 o 4 -7 2 709.66 561.73 9.67 o -4 -6 2 1108.07 637.92 12.09 o -3 -6 2 128.51 235.21 10.88 o -2 -6 2 659.32 629.45 10.28 o -1 -6 2 690.45 614.94 9.07 o 0 -6 2 188.56 407.33 12.70 o 1 -6 2 122.70 279.35 9.07 o 2 -6 2 119.14 254.56 8.47 o 3 -6 2 7.24 73.77 12.70 o 4 -6 2 0.81 -17.54 17.54 o -5 -5 2 77.07 19.35 44.14 o -4 -5 2 64.09 172.33 11.49 o -3 -5 2 28.02 202.56 10.28 o -2 -5 2 752.16 769.13 9.07 o -1 -5 2 566.04 666.94 8.47 o 0 -5 2 298.87 629.16 5.56 o 1 -5 2 1524.17 1217.78 7.26 o 2 -5 2 1994.14 1465.69 7.26 o 3 -5 2 2245.34 1438.48 7.26 o 4 -5 2 355.48 454.10 8.47 o -5 -4 2 5.90 -18.14 51.40 o -4 -4 2 835.05 743.13 9.67 o -3 -4 2 182.84 247.31 9.07 o -2 -4 2 19.85 67.72 19.95 o -1 -4 2 1699.64 1387.69 6.65 o 0 -4 2 157.87 316.02 5.14 o 1 -4 2 1614.18 1463.28 7.26 o 2 -4 2 119.67 381.54 6.65 o 3 -4 2 86.25 203.17 7.86 o 4 -4 2 32.91 254.56 7.86 o -5 -3 2 300.53 234.00 10.28 o -4 -3 2 168.33 217.07 9.67 o -3 -3 2 850.20 824.15 7.86 o -2 -3 2 163.09 434.75 7.26 o -1 -3 2 2525.24 1717.23 9.07 o 0 -3 2 773.14 1104.41 3.85 o 1 -3 2 2077.83 1717.23 7.86 o 2 -3 2 695.02 917.87 6.05 o 3 -3 2 4421.12 2215.47 10.28 o 4 -3 2 722.16 736.48 7.26 o -4 -2 2 547.09 678.43 8.47 o -3 -2 2 128.01 320.47 9.07 o -2 -2 2 440.32 845.31 6.05 o -1 -2 2 1524.08 1501.97 7.86 o 0 -2 2 852.21 1065.73 3.93 o 1 -2 2 8086.82 3475.58 7.86 o 2 -2 2 290.40 583.50 6.05 o 3 -2 2 152.81 322.28 8.47 o -4 -1 2 1236.53 974.11 7.26 o -3 -1 2 1443.95 1178.48 6.65 o -2 -1 2 4142.08 2402.92 9.07 o -1 -1 2 1680.16 1587.23 7.86 o 0 -1 2 0.70 22.93 38.09 o 1 -1 2 738.17 1098.06 5.44 o 2 -1 2 1793.41 1705.74 8.47 o 3 -1 2 68.59 121.54 7.86 o -4 0 2 975.13 997.69 7.26 o -3 0 2 601.71 906.99 6.05 o -2 0 2 273.79 554.18 4.28 o -1 0 2 2338.48 1910.12 6.65 o 0 0 2 3185.16 2234.52 3.85 o 1 0 2 106.67 287.82 6.65 o 2 0 2 6665.70 3170.55 7.56 o 3 0 2 1947.99 1752.30 9.07 o 4 0 2 1323.05 1425.18 7.26 o -4 1 2 1864.40 1313.92 6.65 o -3 1 2 1094.90 818.71 6.05 o -2 1 2 10452.34 4019.78 7.86 o -1 1 2 967.90 1196.62 6.05 o 0 1 2 542.26 884.54 3.19 o 1 1 2 1071.44 1243.18 6.05 o 2 1 2 882.13 1093.83 5.44 o 3 1 2 120.92 292.05 9.07 o 4 1 2 415.07 640.33 7.86 o -4 2 2 1280.78 1365.93 7.26 o -3 2 2 247.35 483.12 6.65 o -2 2 2 5040.35 2826.78 8.47 o -1 2 2 11078.84 4014.33 19.95 o 0 2 2 12.15 145.70 6.35 o 1 2 2 5857.48 2763.29 9.07 o 2 2 2 469.24 732.85 6.65 o 3 2 2 379.95 666.33 7.26 o 4 2 2 104.56 229.77 9.07 o -4 3 2 0.56 73.16 16.93 o -3 3 2 392.39 717.13 6.65 o -2 3 2 7650.42 3118.23 9.67 o -1 3 2 3.63 122.75 13.30 o 0 3 2 280.71 596.51 4.28 o 1 3 2 484.36 732.85 6.65 o 2 3 2 505.16 748.57 7.26 o 3 3 2 9.01 -26.61 26.61 o 4 3 2 1062.83 871.31 8.47 o 5 3 2 247.84 332.56 10.28 o -4 4 2 196.35 492.80 7.86 o -3 4 2 1758.36 1493.51 7.26 o -2 4 2 649.85 888.24 6.65 o -1 4 2 0.02 54.42 18.14 o 0 4 2 7.52 156.61 5.56 o 1 4 2 1014.36 1027.92 7.26 o 2 4 2 582.87 646.99 8.47 o 3 4 2 2098.49 1262.53 8.47 o 4 4 2 459.04 498.24 9.67 o 5 4 2 13.12 78.61 24.79 o -4 5 2 0.03 108.23 10.28 o -3 5 2 932.42 784.24 7.86 o -2 5 2 5.60 22.37 29.63 o -1 5 2 285.27 472.84 7.86 o 0 5 2 870.89 890.83 6.05 o 1 5 2 409.84 529.68 8.47 o 2 5 2 291.78 470.42 9.07 o 3 5 2 103.64 230.38 9.67 o 4 5 2 35.75 59.26 30.23 o 5 5 2 0.06 69.54 29.02 o -4 6 2 218.76 373.68 9.07 o -3 6 2 432.66 595.59 8.47 o -2 6 2 266.57 451.68 8.47 o -1 6 2 7.76 74.37 22.37 o 0 6 2 91.39 249.52 19.95 o 1 6 2 352.01 409.35 9.67 o 2 6 2 120.98 166.89 10.88 o 3 6 2 148.89 276.33 10.88 o 4 6 2 8.72 19.35 47.16 o -4 7 2 32.00 157.21 18.74 o -3 7 2 930.49 853.17 9.07 o -2 7 2 161.41 336.80 9.67 o -1 7 2 3.87 109.44 12.09 o 0 7 2 1902.42 1039.19 19.95 o 1 7 2 161.82 283.59 10.28 o 2 7 2 117.40 214.05 12.09 o 3 7 2 78.63 119.12 24.19 o -4 8 2 8.96 89.49 13.91 o -3 8 2 826.75 737.68 10.28 o -2 8 2 113.47 192.89 10.88 o -1 8 2 0.05 62.88 24.19 o 0 8 2 48.31 165.01 16.93 o 1 8 2 248.22 256.98 12.70 o 2 8 2 311.25 262.42 13.91 o -4 9 2 67.06 202.56 13.30 o -3 9 2 135.80 269.68 11.49 o -2 9 2 14.18 79.21 26.61 o -1 9 2 105.30 183.21 13.30 o 0 9 2 54.30 99.99 40.51 o -4 10 2 389.57 298.70 13.91 o -3 10 2 621.79 405.73 12.70 o 3 -10 3 11.36 91.30 26.61 o 4 -10 3 58.28 132.42 26.00 o 0 -9 3 659.38 464.22 8.98 o 1 -9 3 78.29 142.70 22.98 o 2 -9 3 9.77 18.74 42.93 o 3 -9 3 72.77 116.70 13.91 o 4 -9 3 97.57 197.12 12.70 o -2 -8 3 5.69 0.00 58.65 o -1 -8 3 95.26 139.68 21.77 o 0 -8 3 235.16 321.99 7.70 o 1 -8 3 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