#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:30:32 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181245 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/23/2232390.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_2232390_Fobs loop_ _publ_author_name 'Wu, Ming-Hu' 'Liu, Wen-Ju' _publ_section_title ; 5,5'-Selenobis(2-hydroxybenzaldehyde) ; _journal_coeditor_code LH5352 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2983 _journal_volume 67 _journal_year 2011 _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 90.304 _cell_angle_gamma 90.000 _cell_length_a 7.7652 _cell_length_b 11.9129 _cell_length_c 13.3353 _exptl_crystal_F_000 640.00 _reflns_d_resolution_high 0.7966 _cod_data_source_file lh5352Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 070427cm in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 244.95 _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 0 639.86 701.84 13.12 o 4 0 0 88.01 152.93 7.68 o 6 0 0 588.66 606.84 21.11 o 8 0 0 585.35 525.46 31.21 o 1 1 0 3308.45 3608.73 44.18 o 2 1 0 10062.37 11597.43 409.82 o 3 1 0 2611.33 3181.63 71.43 o 4 1 0 1279.87 1444.57 27.86 o 5 1 0 705.03 702.73 16.38 o 6 1 0 1061.12 1109.47 27.91 o 7 1 0 8.08 14.25 6.86 o 8 1 0 254.05 265.47 17.32 o 9 1 0 29.97 32.46 11.96 o 0 2 0 7685.06 7044.81 821.08 o 1 2 0 4050.87 3914.57 292.92 o 2 2 0 12.49 14.61 1.62 o 3 2 0 1359.01 1391.57 72.17 o 4 2 0 3139.76 3372.43 82.82 o 5 2 0 143.34 163.27 5.93 o 6 2 0 604.79 578.40 14.60 o 7 2 0 523.62 521.13 15.69 o 8 2 0 83.97 54.42 17.69 o 9 2 0 3.06 7.26 11.76 o 1 3 0 7073.44 6768.47 448.02 o 2 3 0 273.60 277.96 18.48 o 3 3 0 593.05 580.12 9.80 o 4 3 0 12.93 11.70 2.26 o 5 3 0 3164.28 3561.60 79.75 o 6 3 0 67.02 50.14 8.65 o 7 3 0 0.45 -2.95 6.18 o 8 3 0 91.10 62.79 11.60 o 9 3 0 209.58 206.83 18.27 o 0 4 0 29.22 26.61 3.33 o 1 4 0 12363.04 12610.67 427.48 o 2 4 0 9.37 5.98 1.59 o 3 4 0 3832.11 3784.07 183.83 o 4 4 0 53.74 51.93 4.45 o 5 4 0 25.75 33.17 4.82 o 6 4 0 24.53 28.74 6.95 o 7 4 0 581.84 653.33 22.23 o 8 4 0 2.00 -0.09 7.82 o 9 4 0 66.37 88.51 20.97 o 1 5 0 3375.20 3436.95 68.08 o 2 5 0 3211.73 3222.66 136.88 o 3 5 0 1498.81 1366.83 63.59 o 4 5 0 331.80 307.45 13.15 o 5 5 0 3163.20 3110.22 57.99 o 6 5 0 726.90 721.32 17.98 o 7 5 0 5.42 3.44 7.04 o 8 5 0 26.42 12.69 11.19 o 9 5 0 126.47 155.09 23.37 o 0 6 0 4074.07 3991.29 105.96 o 1 6 0 962.04 952.61 13.26 o 2 6 0 3.38 3.45 2.65 o 3 6 0 5521.60 5218.27 210.82 o 4 6 0 448.54 410.29 13.45 o 5 6 0 1016.15 1020.77 25.10 o 6 6 0 73.27 81.29 10.49 o 7 6 0 11.21 9.37 7.80 o 8 6 0 142.26 161.18 13.04 o 1 7 0 406.87 420.77 9.11 o 2 7 0 3924.19 3843.23 78.50 o 3 7 0 435.78 415.72 17.37 o 4 7 0 1265.19 1223.77 34.90 o 5 7 0 161.95 156.39 11.01 o 6 7 0 141.63 143.23 11.29 o 7 7 0 172.81 157.56 12.47 o 8 7 0 91.13 103.04 12.23 o 0 8 0 3906.42 3942.90 52.82 o 1 8 0 201.54 175.86 13.12 o 2 8 0 384.15 384.06 14.69 o 3 8 0 51.28 60.62 6.72 o 4 8 0 889.04 848.22 24.57 o 5 8 0 265.40 233.13 12.67 o 6 8 0 51.56 56.38 8.91 o 7 8 0 51.79 66.84 10.65 o 8 8 0 173.01 190.27 18.62 o 1 9 0 293.53 273.89 10.52 o 2 9 0 1422.78 1296.12 32.74 o 3 9 0 133.97 141.76 9.67 o 4 9 0 135.37 125.78 12.44 o 5 9 0 123.08 150.48 11.22 o 6 9 0 424.43 433.72 19.89 o 7 9 0 1.92 -4.76 8.60 o 0 10 0 1036.41 1038.60 34.49 o 1 10 0 696.22 670.54 20.54 o 2 10 0 258.40 246.96 11.78 o 3 10 0 559.12 563.81 29.13 o 4 10 0 252.58 264.38 17.02 o 5 10 0 38.99 50.65 11.42 o 6 10 0 11.52 12.49 11.25 o 7 10 0 152.60 194.20 19.13 o 1 11 0 1501.47 1507.64 35.74 o 2 11 0 524.50 559.71 16.99 o 3 11 0 140.68 149.75 19.45 o 4 11 0 8.41 11.05 9.73 o 5 11 0 184.70 190.72 16.91 o 6 11 0 0.64 0.76 11.47 o 0 12 0 113.06 129.96 18.89 o 1 12 0 219.19 232.17 13.46 o 2 12 0 33.38 49.94 11.71 o 3 12 0 566.48 576.08 36.65 o 4 12 0 4.68 -4.42 9.98 o 5 12 0 5.63 -1.95 11.10 o 1 13 0 109.00 127.30 11.44 o 2 13 0 80.71 85.01 13.47 o 3 13 0 100.20 131.69 15.21 o 4 13 0 6.08 7.32 11.70 o 0 14 0 147.73 180.06 23.85 o 1 14 0 99.74 117.00 21.45 o 2 14 0 170.33 154.71 16.02 o 3 14 0 147.30 182.04 37.29 o -9 0 1 93.49 109.80 21.45 o -7 0 1 230.68 256.25 22.57 o -5 0 1 1900.15 1893.15 39.08 o -3 0 1 2126.91 2608.50 33.77 o -1 0 1 1736.23 2109.39 39.96 o 1 0 1 69.25 111.72 4.96 o 3 0 1 13668.15 16163.27 84.83 o 5 0 1 1430.31 1461.78 37.21 o 7 0 1 648.13 647.30 55.38 o 9 0 1 174.74 174.30 23.05 o -9 1 1 192.78 201.04 17.99 o -8 1 1 109.38 92.06 13.07 o -7 1 1 2028.04 1814.27 34.40 o -6 1 1 277.79 282.28 9.63 o -5 1 1 1025.99 1061.17 12.77 o -4 1 1 1034.46 1283.29 20.37 o -3 1 1 11837.55 13829.68 262.35 o -2 1 1 1449.68 1701.51 31.26 o -1 1 1 546.90 624.30 11.03 o 0 1 1 60.69 68.96 20.65 o 1 1 1 27276.42 27149.34 1012.83 o 2 1 1 127.00 131.90 4.21 o 3 1 1 1701.97 1835.02 63.06 o 4 1 1 146.68 133.45 27.77 o 5 1 1 1003.94 1019.24 23.46 o 6 1 1 42.42 42.52 5.33 o 7 1 1 655.12 569.92 17.00 o 8 1 1 42.89 37.35 10.82 o 9 1 1 116.90 109.32 14.71 o -9 2 1 31.32 40.10 12.85 o -8 2 1 489.06 507.58 25.29 o -7 2 1 868.47 838.49 18.86 o -6 2 1 0.94 -2.45 4.88 o -5 2 1 844.35 885.25 16.96 o -4 2 1 3513.36 3975.03 102.39 o -3 2 1 114.98 152.20 14.90 o -2 2 1 4438.50 4789.29 178.26 o -1 2 1 12115.09 12491.57 284.21 o 0 2 1 18.11 19.84 2.04 o 1 2 1 13.94 17.40 2.01 o 2 2 1 863.26 847.63 62.22 o 3 2 1 1551.83 1778.11 42.65 o 4 2 1 64.35 58.35 5.68 o 5 2 1 126.80 104.56 10.52 o 6 2 1 726.48 707.58 31.11 o 7 2 1 395.86 397.69 14.19 o 8 2 1 342.09 288.82 16.96 o 9 2 1 204.05 183.58 24.17 o -9 3 1 30.76 46.76 13.16 o -8 3 1 34.90 53.14 17.29 o -7 3 1 425.71 361.65 14.24 o -6 3 1 3158.56 3246.74 70.85 o -5 3 1 29.75 34.67 4.99 o -4 3 1 1620.47 1853.01 17.81 o -3 3 1 1233.56 1199.67 34.01 o -2 3 1 8156.06 7684.74 593.50 o -1 3 1 98.73 93.91 5.82 o 0 3 1 48.77 31.37 8.87 o 1 3 1 139.86 183.46 20.48 o 2 3 1 119.07 104.48 3.80 o 3 3 1 215.24 230.65 7.00 o 4 3 1 4236.75 4319.56 115.16 o 5 3 1 79.65 124.93 20.38 o 6 3 1 0.65 4.03 4.22 o 7 3 1 139.71 95.53 23.13 o 8 3 1 225.58 249.15 14.12 o 9 3 1 39.29 18.94 11.53 o -9 4 1 5.36 -5.28 16.01 o -8 4 1 568.47 585.15 18.90 o -7 4 1 8.07 20.52 7.44 o -6 4 1 495.52 463.52 18.27 o -5 4 1 0.13 3.30 5.04 o -4 4 1 5188.19 5120.56 181.60 o -3 4 1 499.44 448.66 32.68 o -2 4 1 2291.11 2137.23 62.98 o -1 4 1 3289.95 3429.77 74.36 o 0 4 1 2698.48 2684.34 115.74 o 1 4 1 830.53 828.38 91.16 o 2 4 1 5423.97 5004.69 356.49 o 3 4 1 14.00 15.91 2.14 o 4 4 1 630.05 651.39 19.91 o 5 4 1 802.48 767.31 18.74 o 6 4 1 1779.26 1715.76 71.37 o 7 4 1 2.02 3.10 6.89 o 8 4 1 1.80 -1.31 3.92 o -9 5 1 53.91 97.95 21.77 o -8 5 1 142.57 163.93 12.92 o -7 5 1 4.34 7.79 4.50 o -6 5 1 1784.48 1788.33 53.90 o -5 5 1 103.20 102.43 8.32 o -4 5 1 1408.77 1247.57 80.02 o -3 5 1 855.46 718.37 30.92 o -2 5 1 4867.50 4794.13 118.86 o -1 5 1 274.68 259.84 10.56 o 0 5 1 1675.98 1688.43 61.54 o 1 5 1 122.97 160.10 5.53 o 2 5 1 5820.16 5979.40 304.76 o 3 5 1 87.33 78.83 4.62 o 4 5 1 4538.80 4223.74 107.52 o 5 5 1 1063.18 1004.51 26.89 o 6 5 1 71.82 67.69 8.24 o 7 5 1 1.25 -3.31 6.89 o 8 5 1 161.36 196.35 17.16 o 9 5 1 35.82 -7.20 4.80 o -8 6 1 163.64 174.58 48.71 o -7 6 1 382.20 377.42 15.99 o -6 6 1 170.07 176.61 11.85 o -5 6 1 2196.82 2178.18 82.58 o -4 6 1 1083.12 950.05 18.38 o -3 6 1 31.62 39.94 4.55 o -2 6 1 1025.01 1077.08 24.88 o -1 6 1 2927.48 2844.61 65.40 o 0 6 1 2246.00 2285.00 85.68 o 1 6 1 5.60 12.38 3.67 o 2 6 1 1584.65 1449.92 64.41 o 3 6 1 3359.07 3167.04 121.03 o 4 6 1 66.27 64.96 5.59 o 5 6 1 710.99 677.78 18.42 o 6 6 1 1669.08 1587.77 52.79 o 7 6 1 7.73 8.63 7.85 o 8 6 1 4.28 3.19 10.52 o -8 7 1 11.60 7.51 9.69 o -7 7 1 1222.98 1088.91 44.42 o -6 7 1 5.66 6.69 7.07 o -5 7 1 6.80 11.71 6.46 o -4 7 1 360.63 327.33 12.81 o -3 7 1 884.77 802.56 21.74 o -2 7 1 2444.38 2608.25 53.87 o -1 7 1 1600.86 1711.32 37.17 o 0 7 1 18.94 16.29 3.64 o 1 7 1 3999.28 3640.13 266.62 o 2 7 1 134.08 121.94 6.05 o 3 7 1 892.52 814.06 48.28 o 4 7 1 304.97 251.40 9.83 o 5 7 1 543.84 531.02 16.09 o 6 7 1 262.88 242.25 13.07 o 7 7 1 51.04 52.79 9.65 o 8 7 1 42.47 42.78 12.96 o -8 8 1 49.29 78.08 12.07 o -7 8 1 336.88 341.72 17.13 o -6 8 1 24.54 30.26 8.51 o -5 8 1 1287.41 1194.41 23.84 o -4 8 1 479.07 421.75 16.68 o -3 8 1 156.57 142.85 12.51 o -2 8 1 0.09 4.68 4.68 o -1 8 1 2494.12 2359.24 50.80 o 0 8 1 288.49 241.20 8.17 o 1 8 1 16.72 8.78 4.57 o 2 8 1 2.59 2.81 3.81 o 3 8 1 1137.96 997.86 22.05 o 4 8 1 52.09 45.61 8.97 o 5 8 1 938.04 854.75 23.60 o 6 8 1 215.99 182.86 12.38 o 7 8 1 104.37 92.85 14.47 o 8 8 1 0.17 0.24 12.10 o -7 9 1 77.67 79.27 11.63 o -6 9 1 279.18 300.81 15.52 o -5 9 1 525.47 490.90 17.66 o -4 9 1 157.13 168.00 13.95 o -3 9 1 1729.26 1684.39 109.96 o -2 9 1 153.27 130.40 8.84 o -1 9 1 11.75 13.18 4.28 o 0 9 1 357.28 341.68 12.36 o 1 9 1 2434.17 2444.62 151.33 o 2 9 1 105.84 111.78 8.60 o 3 9 1 2.87 6.20 5.70 o 4 9 1 528.65 484.64 20.02 o 5 9 1 220.13 201.38 15.76 o 6 9 1 88.06 92.98 10.54 o 7 9 1 349.42 325.79 21.73 o -7 10 1 111.38 106.64 13.34 o -6 10 1 0.53 2.49 8.31 o -5 10 1 226.62 207.74 29.77 o -4 10 1 415.45 415.99 39.37 o -3 10 1 186.09 196.60 15.33 o -2 10 1 511.78 524.35 15.69 o -1 10 1 1623.98 1623.03 83.71 o 0 10 1 840.25 789.46 19.15 o 1 10 1 15.47 10.96 4.84 o 2 10 1 587.89 537.60 15.61 o 3 10 1 433.47 443.46 15.03 o 4 10 1 117.47 132.22 13.55 o 5 10 1 182.31 163.44 23.45 o 6 10 1 231.98 227.40 19.01 o 7 10 1 215.54 203.39 18.94 o -6 11 1 283.24 299.59 21.83 o -5 11 1 2.71 3.45 10.55 o -4 11 1 60.84 68.60 12.37 o -3 11 1 28.32 40.54 10.86 o -2 11 1 270.98 240.16 20.25 o -1 11 1 342.75 366.29 17.99 o 0 11 1 713.05 727.72 15.30 o 1 11 1 420.35 419.42 14.94 o 2 11 1 423.02 445.15 15.99 o 3 11 1 27.33 21.77 10.18 o 4 11 1 634.79 602.14 29.13 o 5 11 1 32.83 45.31 11.85 o 6 11 1 1.52 -6.22 10.82 o -5 12 1 13.79 10.70 12.32 o -4 12 1 360.83 339.30 52.98 o -3 12 1 68.12 73.19 12.83 o -2 12 1 231.12 243.57 17.47 o -1 12 1 2.82 5.58 7.05 o 0 12 1 774.17 761.55 24.77 o 1 12 1 35.25 29.09 7.88 o 2 12 1 442.04 428.95 16.43 o 3 12 1 11.57 23.68 10.92 o 4 12 1 105.50 119.32 14.65 o 5 12 1 84.18 86.25 15.08 o -4 13 1 43.69 36.26 17.69 o -3 13 1 98.34 121.46 15.50 o -2 13 1 370.71 400.65 21.77 o -1 13 1 8.28 9.14 9.88 o 0 13 1 370.54 390.14 36.09 o 1 13 1 1.90 1.11 7.79 o 2 13 1 159.05 199.20 17.38 o 3 13 1 143.86 153.75 16.46 o 4 13 1 248.64 270.42 37.13 o -3 14 1 5.23 10.29 12.39 o -2 14 1 10.27 6.31 11.37 o -1 14 1 203.63 222.64 26.25 o 0 14 1 19.31 25.65 12.22 o 1 14 1 48.79 56.31 12.75 o 2 14 1 24.83 14.70 19.77 o 3 14 1 234.96 284.08 29.77 o -8 0 2 1440.46 1251.15 46.10 o -6 0 2 1688.04 1744.60 86.59 o -4 0 2 105.73 86.78 5.51 o -2 0 2 4436.55 5597.28 148.41 o 0 0 2 111.90 152.89 3.34 o 2 0 2 21963.75 25805.28 106.44 o 4 0 2 15.22 6.24 3.04 o 6 0 2 554.30 555.95 22.49 o 8 0 2 494.89 473.60 28.81 o -9 1 2 10.11 16.88 11.47 o -8 1 2 116.00 111.15 15.29 o -7 1 2 151.15 168.86 15.61 o -6 1 2 1230.89 1208.90 33.96 o -5 1 2 83.70 94.20 4.94 o -4 1 2 2169.36 2171.52 39.96 o -3 1 2 3504.51 4140.96 85.34 o -2 1 2 335.24 388.21 9.87 o -1 1 2 56.81 61.02 7.65 o 0 1 2 1008.32 1092.95 89.89 o 1 1 2 1932.54 2220.66 67.99 o 2 1 2 530.51 509.38 50.99 o 3 1 2 1446.75 1636.69 39.69 o 4 1 2 12467.99 14609.39 520.47 o 5 1 2 2.50 -2.36 2.33 o 6 1 2 474.76 468.88 27.71 o 7 1 2 206.70 233.65 9.17 o 8 1 2 621.73 577.25 17.89 o 9 1 2 25.87 11.20 14.56 o -9 2 2 297.45 317.54 21.38 o -8 2 2 80.93 110.08 13.97 o -7 2 2 0.05 2.54 6.65 o -6 2 2 1009.04 992.60 18.44 o -5 2 2 1975.14 2011.39 49.91 o -4 2 2 1583.86 1763.31 43.42 o -3 2 2 7236.27 8925.70 240.13 o -2 2 2 4628.88 5308.17 77.29 o -1 2 2 2134.33 2304.57 140.78 o 0 2 2 758.97 760.34 103.42 o 1 2 2 1190.05 1377.35 61.17 o 2 2 2 745.75 713.05 33.56 o 3 2 2 2294.57 2531.57 36.64 o 4 2 2 1140.97 1268.05 16.40 o 5 2 2 2012.63 2166.00 41.42 o 6 2 2 335.41 288.30 22.96 o 7 2 2 0.09 -0.01 5.29 o 8 2 2 102.19 112.13 10.71 o 9 2 2 55.83 45.14 17.13 o -9 3 2 22.01 52.31 13.87 o -8 3 2 190.07 163.52 31.61 o -7 3 2 622.24 619.04 17.19 o -6 3 2 325.49 291.57 12.39 o -5 3 2 235.95 238.72 10.15 o -4 3 2 8.28 10.34 2.89 o -3 3 2 8681.61 8066.09 1236.64 o -2 3 2 919.26 935.81 22.15 o -1 3 2 4157.83 4506.78 342.74 o 0 3 2 19789.43 19226.21 5087.01 o 1 3 2 175.00 127.44 13.27 o 2 3 2 2241.63 2125.81 96.03 o 3 3 2 4978.59 4619.04 366.21 o 4 3 2 4.22 6.93 3.48 o 5 3 2 1022.30 1099.95 16.93 o 6 3 2 16.47 14.63 4.82 o 7 3 2 689.94 712.45 31.53 o 8 3 2 96.61 65.18 24.96 o 9 3 2 45.16 40.65 16.97 o -9 4 2 470.39 464.88 34.89 o -8 4 2 1.82 -6.82 9.94 o -7 4 2 176.18 147.01 11.03 o -6 4 2 1250.87 1230.89 51.78 o -5 4 2 2388.90 2366.50 183.42 o -4 4 2 27.12 42.48 5.75 o -3 4 2 974.64 1007.88 19.75 o -2 4 2 1192.76 1391.88 59.37 o -1 4 2 5782.34 5945.66 528.18 o 0 4 2 187.94 205.02 32.65 o 1 4 2 5514.80 5379.45 554.22 o 2 4 2 143.96 178.75 7.65 o 3 4 2 786.36 712.59 58.14 o 4 4 2 10.08 7.72 4.34 o 5 4 2 2069.80 2057.30 35.23 o 6 4 2 389.86 413.44 14.23 o 7 4 2 25.93 38.16 8.07 o 8 4 2 22.57 20.61 10.57 o 9 4 2 200.62 11.52 7.20 o -9 5 2 36.73 64.50 20.65 o -8 5 2 39.59 67.36 13.17 o -7 5 2 545.87 549.77 21.47 o -6 5 2 0.87 -0.74 4.43 o -5 5 2 114.98 128.84 8.94 o -4 5 2 1192.49 1212.41 40.33 o -3 5 2 3388.98 3378.37 70.76 o -2 5 2 923.78 941.08 32.53 o -1 5 2 1156.40 1234.48 85.60 o 0 5 2 714.01 519.47 105.65 o 1 5 2 91.47 64.62 6.23 o 2 5 2 1167.56 1134.53 90.30 o 3 5 2 3789.13 3172.50 141.04 o 4 5 2 271.24 292.96 10.24 o 5 5 2 1273.46 1243.01 33.35 o 6 5 2 57.91 49.04 7.36 o 7 5 2 1418.05 1346.97 52.99 o 8 5 2 105.11 124.13 14.81 o 9 5 2 0.97 0.76 11.38 o -8 6 2 252.87 248.12 21.96 o -7 6 2 17.93 14.01 7.91 o -6 6 2 167.80 167.39 13.13 o -5 6 2 2155.50 2069.94 59.84 o -4 6 2 26.55 34.99 6.14 o -3 6 2 145.32 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