#------------------------------------------------------------------------------ #$Date: 2009-09-11 11:49:26 +0300 (Fri, 11 Sep 2009) $ #$Revision: 819 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2222355.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_2222355_Fobs loop_ _publ_author_name 'Shi, Feng' 'Zhou, Dian-Xiang' 'Tu, Shu-Jiang' _publ_section_title ; 4,4'-Dianilino-3,3'-(4-chlorobenzylidene)bis[furan-2(5H)-one] ; _journal_coeditor_code HK2705 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1513 _journal_page_last o1514 _journal_volume 65 _journal_year 2009 _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 100.232 _cell_angle_gamma 90.000 _cell_length_a 10.9731 _cell_length_b 11.5659 _cell_length_c 17.7953 _exptl_crystal_F_000 984.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file hk2705Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 060719a in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 174.19 _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 0 321.93 277.53 52.99 o 4 0 0 15477.07 14474.18 2500.25 o 6 0 0 850.58 681.05 121.04 o 8 0 0 868.82 947.14 168.40 o 10 0 0 7.30 15.28 22.08 o 12 0 0 8.81 41.22 30.71 o 1 1 0 163.37 171.38 22.66 o 2 1 0 747.57 742.31 75.23 o 3 1 0 2728.04 2646.55 292.04 o 4 1 0 14.33 4.90 6.13 o 5 1 0 800.27 740.10 82.76 o 6 1 0 36.80 29.56 10.24 o 7 1 0 97.13 54.98 14.94 o 8 1 0 293.86 284.89 41.61 o 9 1 0 22.26 35.02 15.93 o 10 1 0 70.50 86.01 22.12 o 11 1 0 42.80 20.17 17.72 o 12 1 0 39.85 16.81 19.35 o 0 2 0 892.07 867.13 122.73 o 1 2 0 4601.69 4295.98 476.55 o 2 2 0 19596.44 19358.95 1945.99 o 3 2 0 6521.61 6138.83 582.50 o 4 2 0 277.29 296.21 32.51 o 5 2 0 33.37 8.34 7.86 o 6 2 0 5311.57 5332.85 586.76 o 7 2 0 748.18 716.92 90.25 o 8 2 0 0.96 -17.05 11.37 o 9 2 0 0.47 -11.80 13.22 o 10 2 0 452.28 523.11 81.64 o 11 2 0 11.20 0.49 15.81 o 12 2 0 34.88 56.24 33.63 o 1 3 0 142.14 151.28 19.54 o 2 3 0 11089.02 11247.53 1246.48 o 3 3 0 1881.79 1923.02 214.16 o 4 3 0 1324.58 1414.90 143.51 o 5 3 0 836.34 813.56 84.72 o 6 3 0 364.54 360.03 39.66 o 7 3 0 58.72 40.47 13.48 o 8 3 0 111.97 87.39 19.09 o 9 3 0 125.81 139.41 24.74 o 10 3 0 2.99 6.89 15.44 o 11 3 0 87.62 119.44 29.28 o 12 3 0 0.45 7.75 23.48 o 0 4 0 1760.50 1661.84 237.54 o 1 4 0 66.10 73.20 12.26 o 2 4 0 3024.13 2868.46 318.03 o 3 4 0 460.85 465.62 53.39 o 4 4 0 511.72 555.61 63.67 o 5 4 0 112.63 100.09 15.95 o 6 4 0 154.69 146.15 24.09 o 7 4 0 156.16 138.89 26.23 o 8 4 0 7.37 -20.43 13.62 o 9 4 0 271.16 300.55 47.63 o 10 4 0 86.74 102.88 26.42 o 11 4 0 1.77 3.06 19.85 o 12 4 0 1.12 7.35 22.74 o 1 5 0 171.45 187.76 21.11 o 2 5 0 1005.42 922.05 103.48 o 3 5 0 952.65 907.95 102.43 o 4 5 0 8.87 -2.24 8.28 o 5 5 0 686.60 717.08 81.74 o 6 5 0 106.23 95.67 19.95 o 7 5 0 736.93 853.28 110.04 o 8 5 0 224.10 191.58 39.01 o 9 5 0 214.71 202.91 41.29 o 10 5 0 41.61 31.45 23.00 o 11 5 0 3.84 -13.46 21.79 o 0 6 0 1241.03 1208.15 173.87 o 1 6 0 1219.26 1182.17 132.77 o 2 6 0 25.51 19.75 9.61 o 3 6 0 8.08 -3.53 8.42 o 4 6 0 736.56 740.26 84.32 o 5 6 0 267.57 259.82 37.01 o 6 6 0 10.43 -2.67 10.95 o 7 6 0 112.00 108.17 22.97 o 8 6 0 109.77 125.10 30.38 o 9 6 0 1.32 -2.24 20.90 o 10 6 0 10.79 21.17 22.70 o 11 6 0 5.51 27.12 28.18 o 1 7 0 622.15 683.16 77.89 o 2 7 0 0.07 -9.18 9.15 o 3 7 0 87.28 73.74 15.79 o 4 7 0 14.21 -6.16 10.38 o 5 7 0 5.07 -7.25 10.87 o 6 7 0 82.52 52.92 17.53 o 7 7 0 286.44 353.90 53.68 o 8 7 0 14.62 5.51 18.52 o 9 7 0 2.71 -3.99 20.12 o 10 7 0 68.20 46.25 25.87 o 11 7 0 103.66 128.58 36.60 o 0 8 0 5.77 9.43 18.30 o 1 8 0 161.80 161.41 23.71 o 2 8 0 404.74 561.01 67.04 o 3 8 0 22.71 20.55 12.79 o 4 8 0 119.96 107.67 20.15 o 5 8 0 304.69 264.60 36.80 o 6 8 0 2.72 -13.23 13.28 o 7 8 0 26.26 43.50 26.48 o 8 8 0 45.10 32.93 22.90 o 9 8 0 1.72 -14.48 21.32 o 10 8 0 4.50 4.43 41.43 o 1 9 0 754.95 927.83 120.83 o 2 9 0 10.04 -23.11 15.41 o 3 9 0 1.75 -5.36 12.92 o 4 9 0 6.37 -18.10 12.36 o 5 9 0 0.03 -8.44 13.12 o 6 9 0 35.86 17.30 15.76 o 7 9 0 14.82 31.36 18.59 o 8 9 0 94.36 101.30 31.30 o 9 9 0 1.36 -31.91 21.27 o 0 10 0 464.74 561.93 127.54 o 1 10 0 276.59 270.77 53.97 o 2 10 0 90.20 72.79 22.64 o 3 10 0 114.18 82.36 23.65 o 4 10 0 238.11 257.33 42.22 o 5 10 0 297.39 337.00 44.24 o 6 10 0 18.19 21.67 19.57 o 7 10 0 1.19 -9.98 16.33 o 8 10 0 0.29 0.31 22.81 o 1 11 0 11.14 21.15 19.38 o 2 11 0 345.20 445.12 65.69 o 3 11 0 2.48 3.95 18.19 o 4 11 0 26.16 10.07 18.79 o 5 11 0 32.28 46.64 22.26 o 6 11 0 255.58 351.17 63.47 o 7 11 0 20.44 20.95 31.45 o 0 12 0 38.90 19.83 30.81 o 1 12 0 27.32 -18.42 19.97 o 2 12 0 0.69 -20.46 22.32 o 3 12 0 53.77 25.15 32.60 o 4 12 0 0.14 -24.62 21.26 o 5 12 0 26.58 3.92 23.98 o 6 12 0 0.01 -24.95 26.93 o 1 13 0 16.33 -8.95 21.29 o 2 13 0 1.70 -35.46 24.33 o 3 13 0 42.88 12.87 26.91 o 4 13 0 102.47 92.93 60.92 o -11 0 1 1.25 -40.81 36.35 o -9 0 1 34.74 7.11 19.93 o -7 0 1 341.28 341.41 77.06 o -5 0 1 7.94 -0.95 11.01 o -3 0 1 4932.78 4801.26 829.51 o -1 0 1 151.92 136.02 24.30 o 1 0 1 795.75 891.02 229.98 o 3 0 1 19199.90 18485.60 3187.16 o 5 0 1 4663.67 4609.99 798.07 o 7 0 1 0.02 -5.81 14.95 o 9 0 1 9.71 -25.54 17.03 o 11 0 1 55.12 62.41 31.48 o -12 1 1 62.06 58.71 23.11 o -11 1 1 16.15 7.58 17.39 o -10 1 1 25.17 7.67 23.19 o -9 1 1 609.08 665.71 87.71 o -8 1 1 2.92 -15.83 10.55 o -7 1 1 202.64 206.00 31.35 o -6 1 1 185.16 175.17 26.78 o -5 1 1 869.98 893.47 110.97 o -4 1 1 2953.50 2932.27 322.78 o -3 1 1 142.31 142.99 16.08 o -2 1 1 5552.98 5145.62 517.46 o -1 1 1 5669.30 5319.85 505.40 o 0 1 1 145.09 133.32 20.15 o 1 1 1 2.65 1.81 4.34 o 2 1 1 29020.49 27892.25 3549.75 o 3 1 1 1978.77 1927.19 236.64 o 4 1 1 18.11 17.57 6.52 o 5 1 1 7504.64 7173.99 787.70 o 6 1 1 25.96 20.54 11.69 o 7 1 1 53.60 60.13 15.43 o 8 1 1 471.24 506.87 67.86 o 9 1 1 11.42 5.92 14.11 o 10 1 1 15.97 18.13 16.07 o 11 1 1 20.96 -3.38 16.59 o 12 1 1 57.37 65.86 34.72 o -12 2 1 39.88 77.33 22.49 o -11 2 1 0.66 0.96 25.83 o -10 2 1 160.14 160.39 29.73 o -9 2 1 61.41 41.84 16.77 o -8 2 1 0.45 -9.41 11.85 o -7 2 1 233.71 250.35 36.91 o -6 2 1 1247.31 1158.94 128.76 o -5 2 1 24.74 20.99 7.70 o -4 2 1 40.83 40.48 7.95 o -3 2 1 107.15 117.66 13.13 o -2 2 1 4677.37 4377.42 440.87 o -1 2 1 16849.57 16061.60 1779.42 o 0 2 1 2199.21 2051.18 228.05 o 1 2 1 3624.41 3422.74 379.56 o 2 2 1 745.98 680.15 76.67 o 3 2 1 7805.99 7821.97 888.59 o 4 2 1 4001.33 4219.89 434.16 o 5 2 1 193.68 208.01 23.99 o 6 2 1 282.01 301.32 34.14 o 7 2 1 0.13 -15.91 10.61 o 8 2 1 38.84 25.49 15.82 o 9 2 1 23.08 18.43 13.76 o 10 2 1 84.11 92.19 25.38 o 11 2 1 11.92 18.18 20.56 o 12 2 1 74.10 92.95 27.57 o -12 3 1 15.34 99.56 29.61 o -11 3 1 47.70 17.67 20.73 o -10 3 1 7.91 15.29 15.67 o -9 3 1 0.85 -3.01 12.63 o -8 3 1 33.26 25.96 13.74 o -7 3 1 109.53 75.11 16.68 o -6 3 1 26.11 23.96 8.67 o -5 3 1 136.58 132.40 15.87 o -4 3 1 612.21 541.83 52.66 o -3 3 1 5810.39 5702.46 573.92 o -2 3 1 1238.44 1289.00 143.92 o -1 3 1 28.59 34.13 9.29 o 0 3 1 852.97 848.72 94.79 o 1 3 1 372.80 347.89 35.91 o 2 3 1 5797.38 5638.33 625.40 o 3 3 1 44.90 47.41 9.55 o 4 3 1 1026.96 818.29 102.83 o 5 3 1 7379.90 7493.37 852.39 o 6 3 1 3.60 -11.67 7.78 o 7 3 1 373.59 324.95 48.80 o 8 3 1 1417.59 1368.65 178.44 o 9 3 1 2094.10 2071.69 268.70 o 10 3 1 46.32 51.89 21.70 o 11 3 1 49.35 75.54 25.49 o 12 3 1 28.81 61.45 26.25 o -12 4 1 60.63 87.19 29.64 o -11 4 1 12.18 -3.98 19.15 o -10 4 1 25.46 12.82 19.16 o -9 4 1 105.66 85.17 22.64 o -8 4 1 311.34 349.46 44.56 o -7 4 1 412.93 549.05 66.36 o -6 4 1 158.09 179.71 22.22 o -5 4 1 329.88 321.52 35.17 o -4 4 1 82.51 88.05 12.71 o -3 4 1 3123.23 3128.10 347.41 o -2 4 1 3988.15 3873.83 430.13 o -1 4 1 2072.18 1987.96 221.20 o 0 4 1 379.10 381.24 40.05 o 1 4 1 2449.32 2174.27 219.41 o 2 4 1 86.34 99.48 17.75 o 3 4 1 2866.45 2921.70 324.84 o 4 4 1 0.54 -9.45 7.53 o 5 4 1 2534.01 2651.06 329.13 o 6 4 1 1325.83 1291.93 161.86 o 7 4 1 105.87 89.65 27.30 o 8 4 1 217.66 204.72 35.80 o 9 4 1 4.78 -1.95 17.17 o 10 4 1 43.47 26.97 26.20 o 11 4 1 32.80 12.70 20.91 o 12 4 1 0.03 -16.49 23.17 o -12 5 1 25.01 93.38 36.21 o -11 5 1 49.46 31.55 25.65 o -10 5 1 90.77 103.33 30.18 o -9 5 1 32.65 52.79 22.25 o -8 5 1 113.63 151.36 33.21 o -7 5 1 70.51 46.03 25.88 o -6 5 1 168.94 174.33 28.88 o -5 5 1 5.21 -7.37 8.22 o -4 5 1 464.83 573.62 65.05 o -3 5 1 260.06 246.06 31.36 o -2 5 1 382.78 508.49 58.74 o -1 5 1 588.04 543.37 62.07 o 0 5 1 175.92 198.52 22.54 o 1 5 1 1.88 -1.76 5.53 o 2 5 1 40.69 40.05 10.50 o 3 5 1 1217.68 1177.46 119.55 o 4 5 1 0.53 -10.94 8.22 o 5 5 1 134.13 155.07 26.26 o 6 5 1 326.61 310.79 44.94 o 7 5 1 229.40 253.94 37.90 o 8 5 1 102.69 44.15 38.17 o 9 5 1 12.57 29.69 20.59 o 10 5 1 23.20 -10.95 19.83 o 11 5 1 33.69 71.29 28.78 o -11 6 1 31.13 38.83 27.41 o -10 6 1 28.14 36.90 24.32 o -9 6 1 6.21 0.56 19.92 o -8 6 1 998.23 991.15 146.43 o -7 6 1 0.04 -12.43 14.95 o -6 6 1 706.91 779.37 89.43 o -5 6 1 135.02 110.63 19.21 o -4 6 1 431.39 503.30 60.27 o -3 6 1 214.97 216.90 28.67 o -2 6 1 74.15 64.48 17.17 o -1 6 1 81.00 75.69 14.17 o 0 6 1 4805.11 4816.18 534.44 o 1 6 1 823.78 794.69 81.44 o 2 6 1 417.09 483.65 56.67 o 3 6 1 704.68 730.54 83.35 o 4 6 1 230.77 270.99 35.17 o 5 6 1 0.16 -14.28 9.52 o 6 6 1 457.48 501.83 87.98 o 7 6 1 0.90 -9.84 17.78 o 8 6 1 13.98 -0.45 16.58 o 9 6 1 92.36 75.92 31.11 o 10 6 1 227.40 214.86 45.67 o 11 6 1 2.83 22.75 26.64 o -11 7 1 0.47 34.75 49.87 o -10 7 1 12.93 30.02 24.54 o -9 7 1 27.18 16.34 22.75 o -8 7 1 6.52 -2.59 18.01 o -7 7 1 16.66 2.14 14.60 o -6 7 1 113.96 103.82 20.53 o -5 7 1 58.03 43.73 14.85 o -4 7 1 23.41 27.91 12.42 o -3 7 1 151.51 191.65 27.45 o -2 7 1 69.18 66.61 14.66 o -1 7 1 113.51 147.40 21.89 o 0 7 1 153.34 143.74 20.29 o 1 7 1 144.21 147.30 21.87 o 2 7 1 4.27 2.13 9.70 o 3 7 1 170.44 195.78 26.92 o 4 7 1 690.01 718.47 83.72 o 5 7 1 49.09 33.42 13.99 o 6 7 1 62.23 48.52 30.28 o 7 7 1 10.09 24.24 16.29 o 8 7 1 172.81 185.43 39.68 o 9 7 1 303.17 352.49 62.05 o 10 7 1 275.75 304.64 60.34 o -10 8 1 94.56 86.19 31.87 o -9 8 1 2.31 26.48 25.75 o -8 8 1 10.15 12.07 20.91 o -7 8 1 33.12 33.11 16.51 o -6 8 1 5.02 -3.37 13.18 o -5 8 1 212.16 272.39 37.14 o -4 8 1 21.27 -3.88 12.48 o -3 8 1 341.29 405.68 49.72 o -2 8 1 27.18 39.10 13.99 o -1 8 1 844.47 840.75 95.20 o 0 8 1 9.33 29.47 15.65 o 1 8 1 483.39 559.40 66.21 o 2 8 1 244.06 275.94 46.53 o 3 8 1 50.61 12.32 13.05 o 4 8 1 1624.33 1640.77 184.40 o 5 8 1 5.31 -4.46 12.56 o 6 8 1 3.36 12.00 16.03 o 7 8 1 104.83 73.55 33.16 o 8 8 1 65.66 61.16 26.14 o 9 8 1 1.22 -46.35 38.60 o 10 8 1 48.13 40.65 27.38 o -9 9 1 35.03 9.64 22.84 o -8 9 1 112.64 67.53 25.98 o -7 9 1 315.29 388.77 56.60 o -6 9 1 13.38 -2.80 15.77 o -5 9 1 275.20 250.60 35.28 o -4 9 1 6.52 -16.63 12.53 o -3 9 1 52.16 27.91 14.83 o -2 9 1 8.00 0.71 17.38 o -1 9 1 450.68 564.59 77.47 o 0 9 1 635.58 796.06 102.84 o 1 9 1 12.57 9.99 16.60 o 2 9 1 0.61 -9.40 15.86 o 3 9 1 55.47 30.88 15.28 o 4 9 1 403.58 491.14 61.10 o 5 9 1 397.68 458.96 56.32 o 6 9 1 69.87 71.18 30.59 o 7 9 1 67.78 33.98 23.87 o 8 9 1 48.99 48.62 27.10 o 9 9 1 1.75 5.56 23.37 o -8 10 1 7.97 32.57 29.52 o -7 10 1 1.48 43.64 20.58 o -6 10 1 68.43 96.00 24.58 o -5 10 1 13.91 1.56 16.23 o -4 10 1 100.76 90.42 23.73 o -3 10 1 107.44 102.57 26.41 o -2 10 1 262.08 246.00 44.65 o -1 10 1 788.00 914.25 118.87 o 0 10 1 122.72 126.75 33.81 o 1 10 1 18.99 14.03 21.64 o 2 10 1 662.94 839.63 111.04 o 3 10 1 1.77 -16.04 15.99 o 4 10 1 184.98 202.88 73.97 o 5 10 1 90.05 64.52 19.46 o 6 10 1 49.14 47.21 20.94 o 7 10 1 51.57 71.78 23.10 o 8 10 1 52.78 83.54 35.45 o -7 11 1 1.73 -6.05 28.52 o -6 11 1 26.80 51.79 33.17 o -5 11 1 1.22 -10.64 21.11 o -4 11 1 1.19 -15.86 18.46 o -3 11 1 18.70 2.61 18.75 o -2 11 1 24.85 7.93 26.59 o -1 11 1 75.07 67.92 23.44 o 0 11 1 80.94 71.90 23.19 o 1 11 1 391.23 425.19 61.20 o 2 11 1 38.56 5.03 19.72 o 3 11 1 6.04 -16.82 18.41 o 4 11 1 65.14 47.39 26.18 o 5 11 1 5.58 -8.90 20.45 o 6 11 1 27.34 28.46 30.34 o 7 11 1 53.49 36.65 27.61 o -6 12 1 77.52 132.27 45.09 o -5 12 1 203.98 232.71 60.77 o -4 12 1 18.93 10.40 23.51 o -3 12 1 22.05 -0.58 25.43 o -2 12 1 8.77 -11.53 19.53 o -1 12 1 105.46 71.94 26.17 o 0 12 1 141.06 124.26 43.63 o 1 12 1 72.78 80.53 30.19 o 2 12 1 43.60 21.01 23.10 o 3 12 1 20.61 36.77 22.46 o 4 12 1 38.42 4.74 37.58 o 5 12 1 49.57 69.26 26.71 o 6 12 1 16.33 57.17 81.12 o -4 13 1 0.15 6.15 29.18 o -3 13 1 28.18 -2.13 26.42 o -2 13 1 42.21 11.25 25.77 o -1 13 1 0.33 -16.83 23.81 o 0 13 1 10.25 3.89 25.44 o 1 13 1 3.20 4.41 23.49 o 2 13 1 29.56 -4.58 23.28 o 3 13 1 40.59 19.64 30.34 o 4 13 1 71.64 52.66 36.15 o -12 0 2 10.48 16.18 27.29 o -10 0 2 492.09 674.66 171.27 o -8 0 2 703.75 768.94 138.16 o -6 0 2 297.56 350.33 66.81 o -4 0 2 491.58 494.31 88.50 o -2 0 2 635.22 495.97 87.10 o 0 0 2 1346.24 1188.74 303.62 o 2 0 2 20300.07 19246.18 4791.64 o 4 0 2 314.22 333.88 62.63 o 6 0 2 79.55 59.65 19.61 o 8 0 2 28.21 2.67 26.56 o 10 0 2 188.10 142.79 41.02 o 12 0 2 49.00 26.27 45.03 o -12 1 2 35.59 -5.19 18.53 o -11 1 2 50.42 31.57 19.01 o -10 1 2 233.07 213.13 35.38 o -9 1 2 66.10 37.55 16.17 o -8 1 2 0.45 -17.01 11.34 o -7 1 2 214.38 207.18 31.21 o -6 1 2 470.46 518.18 66.52 o -5 1 2 462.84 507.70 64.16 o -4 1 2 1654.41 1453.65 160.62 o -3 1 2 26.19 20.19 11.73 o -2 1 2 177.64 195.93 26.08 o -1 1 2 21.73 26.19 7.32 o 0 1 2 3817.90 3833.86 662.28 o 1 1 2 2292.19 2133.71 376.51 o 2 1 2 10139.66 9555.06 1436.15 o 3 1 2 3986.08 3568.77 454.80 o 4 1 2 268.27 290.98 44.38 o 5 1 2 205.17 225.23 31.96 o 6 1 2 72.48 60.47 12.16 o 7 1 2 1.58 -8.10 9.85 o 8 1 2 727.95 773.29 99.94 o 9 1 2 22.06 13.01 17.56 o 10 1 2 317.90 255.48 58.99 o 11 1 2 0.97 -53.90 35.93 o 12 1 2 2.05 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