#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/96/2209687.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_2209687_Fobs loop_ _publ_author_name 'Qiu, Xiao-Yang' 'Zhang, Ying' 'Liu, Wei-Sheng' 'Zhu, Hai-Liang' _publ_section_title ; 2,4-Bis(2-bromophenyl)-1,3-bis(3-nitrobenzoyl)cyclobutane ; _journal_coeditor_code WN2035 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2675 _journal_page_last o2676 _journal_volume 62 _journal_year 2006 _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 97.800 _cell_angle_gamma 90.000 _cell_length_a 7.3293 _cell_length_b 15.7927 _cell_length_c 11.5712 _exptl_crystal_F_000 664.00 _reflns_d_resolution_high 0.7715 _[local]_cod_data_source_file wn2035Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 206.87 _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 6234.58 6178.12 79.34 o 2 0 0 36408.24 36933.96 439.83 o 3 0 0 1763.45 1769.19 36.02 o 4 0 0 312.83 310.89 17.66 o 5 0 0 736.93 676.34 27.79 o 6 0 0 997.72 1024.36 40.62 o 7 0 0 118.52 85.27 18.36 o 8 0 0 56.31 35.97 28.05 o 1 1 0 95.35 101.01 3.57 o 2 1 0 8140.55 7986.58 74.33 o 3 1 0 4.40 9.09 10.18 o 4 1 0 1218.73 1209.50 23.23 o 5 1 0 93.42 100.29 14.78 o 6 1 0 73.98 24.37 15.40 o 7 1 0 30.43 35.21 16.88 o 8 1 0 29.07 17.79 27.04 o 9 1 0 12.75 1.11 27.08 o 0 2 0 2250.61 2410.46 23.16 o 1 2 0 6980.85 7243.08 48.10 o 2 2 0 533.89 563.07 10.36 o 3 2 0 789.54 832.30 15.23 o 4 2 0 670.24 694.57 16.21 o 5 2 0 1372.33 1342.74 25.05 o 6 2 0 108.51 111.99 11.35 o 7 2 0 1.57 -5.76 13.06 o 9 2 0 0.47 -22.97 22.97 o 1 3 0 7327.12 7543.60 45.62 o 2 3 0 778.75 741.78 12.76 o 3 3 0 1875.39 1833.96 24.29 o 4 3 0 1392.78 1353.92 42.66 o 5 3 0 282.34 302.45 13.59 o 6 3 0 156.75 206.70 28.12 o 7 3 0 66.86 84.59 16.89 o 8 3 0 1.10 -12.70 17.35 o 9 3 0 17.99 83.32 49.47 o 0 4 0 393.42 403.59 15.54 o 1 4 0 10908.38 11339.90 67.03 o 2 4 0 1141.08 1146.68 14.36 o 3 4 0 922.48 966.93 22.91 o 4 4 0 330.70 332.58 15.28 o 5 4 0 176.56 203.86 12.42 o 6 4 0 9.63 -2.39 19.07 o 7 4 0 13.12 -14.34 16.77 o 8 4 0 3.71 -4.96 15.75 o 9 4 0 17.33 -23.01 39.60 o 1 5 0 8795.87 8996.07 60.45 o 2 5 0 2067.96 2046.89 21.27 o 3 5 0 6034.76 6017.22 53.19 o 4 5 0 2102.67 2159.83 35.33 o 5 5 0 43.42 23.54 9.44 o 6 5 0 113.91 92.79 19.76 o 7 5 0 160.94 188.22 24.27 o 8 5 0 69.19 112.81 21.44 o 9 5 0 41.60 12.39 42.17 o 0 6 0 197.15 226.73 16.30 o 1 6 0 156.78 125.54 8.18 o 2 6 0 101.07 105.69 5.96 o 3 6 0 69.01 91.19 6.91 o 4 6 0 302.82 329.68 11.88 o 5 6 0 95.45 100.63 11.99 o 6 6 0 76.87 76.53 16.60 o 7 6 0 10.92 -5.84 15.29 o 8 6 0 5.88 -5.49 16.92 o 1 7 0 34.59 53.24 4.89 o 2 7 0 6414.64 6514.94 51.69 o 3 7 0 1654.25 1612.51 28.06 o 4 7 0 131.39 133.07 10.25 o 5 7 0 80.29 93.70 15.19 o 6 7 0 412.60 424.93 26.63 o 7 7 0 6.06 26.17 17.05 o 8 7 0 335.68 334.83 37.92 o 0 8 0 2997.64 2998.79 48.06 o 1 8 0 123.46 194.47 7.61 o 2 8 0 202.40 217.30 9.46 o 3 8 0 62.21 69.19 7.73 o 4 8 0 484.14 486.51 40.62 o 5 8 0 480.26 503.88 27.08 o 6 8 0 596.72 661.90 33.53 o 7 8 0 52.62 38.58 19.46 o 8 8 0 50.48 38.53 20.97 o 1 9 0 68.26 73.81 6.37 o 2 9 0 1476.76 1470.11 21.81 o 3 9 0 1427.74 1465.66 40.39 o 4 9 0 85.88 78.64 22.01 o 5 9 0 19.88 41.12 15.34 o 6 9 0 21.01 20.01 16.83 o 7 9 0 64.73 92.13 26.04 o 8 9 0 9.57 -11.13 30.51 o 0 10 0 1064.81 1004.96 23.27 o 1 10 0 1172.45 1230.03 18.50 o 2 10 0 331.69 359.75 12.72 o 3 10 0 33.97 28.88 7.90 o 4 10 0 122.90 128.35 16.81 o 5 10 0 791.12 857.28 54.47 o 6 10 0 66.60 83.79 19.95 o 7 10 0 240.94 282.02 47.01 o 8 10 0 0.04 11.94 36.15 o 1 11 0 259.30 245.94 10.34 o 2 11 0 10.09 5.88 6.54 o 3 11 0 168.28 171.03 15.75 o 4 11 0 8.17 0.41 20.89 o 5 11 0 3.23 -9.06 15.19 o 6 11 0 1.80 4.43 18.23 o 7 11 0 16.27 32.71 22.11 o 0 12 0 1210.72 1163.27 27.90 o 1 12 0 2010.67 1960.77 24.06 o 2 12 0 887.03 925.72 23.17 o 3 12 0 66.22 50.11 12.53 o 4 12 0 36.62 41.04 17.70 o 5 12 0 354.18 383.29 52.10 o 6 12 0 199.33 197.58 27.30 o 7 12 0 107.72 126.97 27.34 o 1 13 0 201.89 203.52 11.27 o 2 13 0 530.64 544.63 23.64 o 3 13 0 609.01 680.86 30.99 o 4 13 0 366.46 360.41 28.47 o 5 13 0 115.22 122.95 24.38 o 6 13 0 43.21 30.01 29.98 o 7 13 0 2.37 17.13 23.93 o 0 14 0 506.57 499.75 28.63 o 1 14 0 300.79 309.77 13.48 o 2 14 0 181.98 172.28 17.35 o 3 14 0 91.85 88.11 15.84 o 4 14 0 23.10 -13.74 23.74 o 5 14 0 17.83 -6.49 18.94 o 6 14 0 33.70 -12.18 22.03 o 1 15 0 165.72 167.00 12.16 o 2 15 0 31.11 44.44 15.55 o 3 15 0 275.59 251.12 26.39 o 4 15 0 23.24 -2.65 18.89 o 5 15 0 39.59 30.79 23.48 o 6 15 0 143.12 90.38 27.97 o 0 16 0 32.31 19.20 22.20 o 1 16 0 0.27 -3.83 13.32 o 2 16 0 6.10 -19.09 20.26 o 3 16 0 16.87 2.40 19.37 o 4 16 0 20.38 -18.77 18.77 o 5 16 0 7.27 22.79 23.49 o 1 17 0 95.75 97.28 25.15 o 2 17 0 288.70 236.91 22.61 o 3 17 0 298.58 291.54 50.97 o 4 17 0 65.88 50.98 25.39 o 5 17 0 3.95 27.39 26.68 o 0 18 0 187.21 166.29 49.69 o 1 18 0 43.70 76.07 18.21 o 2 18 0 0.69 12.18 21.49 o 3 18 0 0.78 -2.97 22.38 o 4 18 0 5.31 10.36 25.18 o 1 19 0 13.76 18.41 22.75 o 2 19 0 38.01 23.09 18.84 o 3 19 0 80.37 80.22 26.42 o 1 20 0 18.02 -45.35 49.51 o -9 1 1 44.07 34.87 30.62 o -8 1 1 64.36 29.63 20.43 o -7 1 1 163.66 142.70 32.04 o -6 1 1 286.73 285.35 18.96 o -5 1 1 1296.11 1213.86 24.18 o -4 1 1 4439.04 4299.17 46.05 o -3 1 1 11623.66 11699.19 97.29 o -2 1 1 571.50 596.48 10.00 o -1 1 1 651.74 659.80 39.38 o 0 1 1 572.57 564.92 8.44 o 1 1 1 8942.26 8900.41 60.64 o 2 1 1 9575.42 9099.85 411.09 o 3 1 1 1875.44 1802.23 27.66 o 4 1 1 189.07 211.63 11.65 o 5 1 1 282.52 294.85 15.15 o 6 1 1 1022.09 1084.51 47.70 o 7 1 1 679.74 555.76 35.09 o -9 2 1 9.90 7.57 25.18 o -8 2 1 73.78 141.42 36.68 o -7 2 1 7.23 -6.11 12.44 o -6 2 1 39.81 44.76 13.40 o -5 2 1 20.68 17.05 12.56 o -4 2 1 426.79 428.28 12.58 o -3 2 1 176.94 169.59 11.03 o -2 2 1 28996.31 29533.32 198.80 o -1 2 1 1212.06 1251.36 20.34 o 0 2 1 8731.77 8623.82 56.13 o 1 2 1 6435.78 6557.28 49.72 o 2 2 1 98.99 100.96 5.54 o 3 2 1 1290.18 1261.83 34.62 o 4 2 1 1750.47 1791.69 30.59 o 5 2 1 30.51 29.26 8.57 o 6 2 1 743.69 769.82 21.98 o 7 2 1 0.41 18.94 17.70 o 8 2 1 33.85 51.36 18.21 o -9 3 1 10.13 0.44 27.12 o -7 3 1 0.18 -11.20 12.36 o -6 3 1 115.32 97.03 23.14 o -5 3 1 739.27 713.85 20.73 o -4 3 1 685.69 664.94 16.30 o -3 3 1 225.21 214.96 7.86 o -2 3 1 2055.97 2060.85 50.17 o -1 3 1 590.54 540.36 12.77 o 0 3 1 835.15 883.37 9.34 o 1 3 1 1863.04 1901.94 19.65 o 2 3 1 4790.15 4869.47 46.69 o 3 3 1 928.90 983.81 15.49 o 4 3 1 0.14 -4.70 4.70 o 5 3 1 283.09 344.78 14.79 o 6 3 1 396.68 456.50 16.52 o 7 3 1 262.35 286.89 23.23 o 8 3 1 57.48 17.67 17.93 o -9 4 1 4.19 20.53 40.00 o -8 4 1 103.02 126.90 26.37 o -7 4 1 126.05 163.37 20.41 o -6 4 1 191.89 266.38 53.10 o -5 4 1 141.63 140.23 14.98 o -4 4 1 348.54 367.00 12.04 o -3 4 1 3025.48 3029.00 30.18 o -2 4 1 9474.23 9231.23 126.45 o -1 4 1 1696.43 1591.14 28.61 o 0 4 1 13125.69 13219.78 70.99 o 1 4 1 814.29 864.61 13.06 o 2 4 1 11.92 8.20 3.16 o 3 4 1 2518.78 2448.50 27.26 o 4 4 1 543.11 545.27 19.77 o 5 4 1 369.93 347.65 13.47 o 6 4 1 126.92 142.61 29.67 o 7 4 1 24.49 12.48 15.56 o 8 4 1 69.61 74.22 36.84 o -9 5 1 0.08 2.17 38.14 o -8 5 1 36.13 28.35 17.78 o -7 5 1 27.97 41.86 20.27 o -6 5 1 12.34 10.74 12.87 o -5 5 1 13.66 22.93 11.10 o -4 5 1 2.18 -4.71 4.90 o -3 5 1 441.89 479.79 10.83 o -2 5 1 395.88 427.72 10.04 o -1 5 1 740.45 775.33 12.60 o 0 5 1 372.17 404.32 7.05 o 1 5 1 656.82 686.73 10.99 o 2 5 1 535.09 548.99 12.08 o 3 5 1 877.86 930.63 16.44 o 4 5 1 10.06 11.16 5.50 o 5 5 1 59.75 59.63 8.40 o 6 5 1 485.65 446.42 25.62 o 7 5 1 3.76 18.27 15.51 o 8 5 1 0.93 -1.53 30.66 o -9 6 1 4.00 11.24 38.01 o -8 6 1 36.65 -6.12 19.65 o -7 6 1 231.47 227.15 23.67 o -6 6 1 258.97 283.94 21.09 o -5 6 1 1045.43 1073.74 28.52 o -4 6 1 51.68 63.15 9.72 o -3 6 1 221.38 212.07 8.09 o -2 6 1 5547.21 5702.49 58.73 o -1 6 1 2662.75 2451.43 26.37 o 0 6 1 7937.17 8015.63 53.97 o 1 6 1 981.72 1118.24 12.89 o 2 6 1 1081.31 1125.00 18.33 o 3 6 1 5460.11 5824.09 52.22 o 4 6 1 2138.93 2118.04 54.78 o 5 6 1 2288.98 2313.79 36.83 o 6 6 1 166.58 143.89 19.42 o 7 6 1 5.42 -10.85 14.47 o 8 6 1 1.42 -12.31 17.61 o -8 7 1 27.30 55.82 20.20 o -7 7 1 63.09 39.27 18.05 o -6 7 1 3.38 -12.16 12.16 o -5 7 1 16.42 12.64 9.88 o -4 7 1 357.45 356.54 16.43 o -3 7 1 44.44 53.06 5.80 o -2 7 1 192.42 181.35 10.38 o -1 7 1 4335.05 4516.83 38.68 o 0 7 1 394.26 399.54 9.28 o 1 7 1 3328.08 3418.37 30.88 o 2 7 1 1941.67 1964.40 22.60 o 3 7 1 165.58 176.01 8.89 o 4 7 1 60.69 49.48 15.58 o 5 7 1 0.20 -4.65 19.34 o 6 7 1 9.86 -6.42 13.61 o 7 7 1 151.76 176.53 23.17 o 8 7 1 0.59 -3.09 18.53 o -8 8 1 25.78 20.33 79.14 o -7 8 1 112.21 148.38 34.03 o -6 8 1 98.32 75.27 17.49 o -5 8 1 102.16 124.08 24.03 o -4 8 1 327.81 366.45 17.47 o -3 8 1 652.97 707.50 18.83 o -2 8 1 990.59 916.90 21.83 o -1 8 1 11121.71 11318.72 80.84 o 0 8 1 505.27 435.36 10.28 o 1 8 1 688.80 718.24 12.14 o 2 8 1 185.94 194.93 8.45 o 3 8 1 224.53 237.12 12.93 o 4 8 1 1031.56 1058.74 25.34 o 5 8 1 284.72 368.64 88.17 o 6 8 1 13.76 10.76 16.05 o 7 8 1 2.64 7.07 17.35 o 8 8 1 2.58 15.43 22.10 o -8 9 1 110.31 105.17 29.93 o -7 9 1 9.87 13.24 18.79 o -6 9 1 28.93 27.12 15.76 o -5 9 1 351.03 369.96 25.10 o -4 9 1 1019.69 1070.43 28.07 o -3 9 1 1142.09 1205.75 24.93 o -2 9 1 4.96 -2.03 5.41 o -1 9 1 140.56 135.80 8.29 o 0 9 1 2200.94 2216.19 23.81 o 1 9 1 2581.94 2474.41 24.36 o 2 9 1 542.27 585.60 14.14 o 3 9 1 270.79 262.16 14.23 o 4 9 1 65.70 59.29 14.72 o 5 9 1 81.63 66.51 16.89 o 6 9 1 482.55 532.75 32.17 o 7 9 1 67.80 48.44 21.44 o 8 9 1 38.23 43.08 22.82 o -8 10 1 1.99 -17.82 21.70 o -7 10 1 2.85 2.79 20.53 o -6 10 1 119.09 112.20 21.55 o -5 10 1 21.64 17.44 22.88 o -4 10 1 53.54 57.21 15.10 o -3 10 1 162.55 169.72 12.49 o -2 10 1 67.95 69.70 8.17 o -1 10 1 1140.92 1151.09 20.18 o 0 10 1 523.74 544.42 13.45 o 1 10 1 8.71 12.70 5.70 o 2 10 1 11.13 11.59 6.32 o 3 10 1 80.05 80.71 10.95 o 4 10 1 42.87 33.50 31.17 o 5 10 1 104.93 138.27 20.20 o 6 10 1 47.13 66.48 20.00 o 7 10 1 2.28 11.30 30.33 o 8 10 1 0.09 -2.91 27.30 o -7 11 1 12.60 10.41 21.83 o -6 11 1 13.13 44.57 22.97 o -5 11 1 372.79 422.54 29.13 o -4 11 1 1168.13 1182.97 38.83 o -3 11 1 660.60 657.38 27.60 o -2 11 1 169.81 152.83 10.99 o -1 11 1 155.53 166.53 10.64 o 0 11 1 4209.38 4145.70 35.33 o 1 11 1 3492.22 3426.39 35.13 o 2 11 1 2691.76 2769.79 38.40 o 3 11 1 615.76 617.37 22.70 o 4 11 1 214.88 249.80 22.00 o 5 11 1 51.59 50.03 18.68 o 6 11 1 27.54 21.46 19.33 o 7 11 1 6.10 -12.06 21.75 o -7 12 1 51.36 58.27 24.99 o -6 12 1 103.59 99.26 23.81 o -5 12 1 86.24 80.02 25.51 o -4 12 1 91.54 88.20 15.42 o -3 12 1 7.85 17.38 11.58 o -2 12 1 175.75 190.42 13.53 o -1 12 1 4.37 11.77 7.40 o 0 12 1 33.91 26.68 6.72 o 1 12 1 86.31 71.51 8.23 o 2 12 1 7.26 11.80 7.83 o 3 12 1 239.15 248.10 22.52 o 4 12 1 0.79 -12.17 13.96 o 5 12 1 86.29 101.49 22.03 o 6 12 1 21.16 23.71 22.32 o 7 12 1 0.52 -21.24 21.24 o -7 13 1 3.11 -7.26 21.44 o -6 13 1 0.74 -11.89 24.58 o -5 13 1 590.42 592.82 43.23 o -4 13 1 344.90 340.33 34.69 o -3 13 1 1439.71 1269.90 35.49 o -2 13 1 740.98 690.40 26.33 o -1 13 1 7.70 5.74 7.80 o 0 13 1 104.70 121.24 8.50 o 1 13 1 697.57 684.93 17.62 o 2 13 1 12.61 17.55 8.36 o 3 13 1 297.57 263.64 23.56 o 4 13 1 425.32 443.11 39.16 o 5 13 1 59.85 24.41 18.22 o 6 13 1 109.72 103.10 25.87 o 7 13 1 39.07 33.62 25.54 o -6 14 1 7.47 0.23 21.57 o -5 14 1 95.83 31.32 22.00 o -4 14 1 85.24 73.57 42.63 o -3 14 1 262.43 260.42 20.75 o -2 14 1 391.42 410.75 23.04 o -1 14 1 762.78 809.29 21.59 o 0 14 1 640.75 695.87 18.44 o 1 14 1 145.70 157.07 11.41 o 2 14 1 3.28 -13.39 13.39 o 3 14 1 60.86 76.67 19.68 o 4 14 1 74.44 82.56 49.01 o 5 14 1 208.97 263.09 46.82 o 6 14 1 5.43 20.84 25.19 o -6 15 1 0.85 -16.30 20.97 o -5 15 1 0.36 -15.02 20.59 o -4 15 1 60.82 48.30 20.44 o -3 15 1 63.11 51.27 15.87 o -2 15 1 70.94 33.00 14.08 o -1 15 1 94.77 88.22 19.16 o 0 15 1 79.85 85.17 10.42 o 1 15 1 146.92 128.41 12.19 o 2 15 1 23.45 12.57 12.80 o 3 15 1 34.52 7.87 28.19 o 4 15 1 4.66 -10.85 23.63 o 5 15 1 101.46 103.08 27.04 o 6 15 1 2.09 -23.54 23.81 o -5 16 1 2.99 8.34 21.83 o -4 16 1 5.39 16.25 20.79 o -3 16 1 9.87 17.57 22.01 o -2 16 1 462.35 449.31 30.00 o -1 16 1 83.81 123.41 21.65 o 0 16 1 334.52 354.27 22.74 o 1 16 1 19.99 20.44 10.33 o 2 16 1 1.72 -9.16 31.24 o 3 16 1 170.01 189.96 30.60 o 4 16 1 201.81 259.57 36.57 o 5 16 1 33.27 -9.98 23.12 o -5 17 1 0.19 -0.45 23.37 o -4 17 1 8.18 18.98 23.06 o -3 17 1 44.39 13.54 16.33 o -2 17 1 4.66 9.38 16.23 o -1 17 1 9.77 13.55 15.42 o 0 17 1 73.48 67.79 31.15 o 1 17 1 1.53 -8.80 12.22 o 2 17 1 0.04 -16.34 17.87 o 3 17 1 72.59 101.81 44.80 o 4 17 1 1.69 -10.63 21.79 o 5 17 1 43.01 53.19 30.22 o -4 18 1 2.34 -15.18 23.64 o -3 18 1 5.50 3.43 17.00 o -2 18 1 122.06 154.22 21.75 o -1 18 1 131.34 98.55 19.56 o 0 18 1 51.13 -3.32 55.51 o 1 18 1 1.75 -23.22 23.22 o 2 18 1 8.21 10.94 21.24 o 3 18 1 58.80 33.52 23.57 o 4 18 1 116.70 89.14 27.83 o -3 19 1 2.32 15.28 19.52 o -2 19 1 8.37 2.57 18.11 o -1 19 1 2.93 -7.71 18.53 o 0 19 1 1.85 -40.97 40.97 o 1 19 1 67.31 88.94 48.10 o 2 19 1 55.00 20.28 38.89 o 3 19 1 46.74 2.59 30.66 o -1 20 1 38.07 45.98 22.24 o 0 20 1 3.05 -46.77 46.77 o 1 20 1 0.20 -47.66 47.66 o -9 0 2 0.82 15.18 32.26 o -8 0 2 186.83 214.78 40.62 o -7 0 2 383.19 391.20 43.72 o -6 0 2 488.09 473.25 23.27 o -5 0 2 471.00 480.07 21.97 o -4 0 2 2900.69 2825.14 45.78 o -3 0 2 4257.21 3931.83 52.45 o -2 0 2 42797.25 43909.48 372.14 o -1 0 2 236.03 254.91 17.50 o 0 0 2 7441.18 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