#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2216611.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_2216611_Fobs loop_ _publ_author_name 'Xu, Ying' 'Dong, Qing-Chen' 'Tong, Hong-Bo' 'Wei, Xue-Hong' _publ_section_title ; 2,2'-Diselenodibenzoic acid N,N-dimethylformamide disolvate ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4629 _journal_volume 63 _journal_year 2007 _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 96.425 _cell_angle_gamma 90.000 _cell_length_a 8.2017 _cell_length_b 13.2230 _cell_length_c 21.8488 _exptl_crystal_F_000 1096.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file kp2145Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' S498P in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 356.56 _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 33379.48 33079.86 957.95 o 4 0 0 7095.89 7469.68 222.03 o 6 0 0 67.41 45.86 16.68 o 8 0 0 123.74 109.45 37.53 o 1 1 0 30474.87 27555.06 728.43 o 3 1 0 11312.64 11691.85 241.39 o 5 1 0 1832.91 1817.31 43.85 o 7 1 0 73.45 19.87 16.68 o 9 1 0 102.49 97.93 34.40 o 0 2 0 48.17 173.03 10.42 o 2 2 0 2838.97 3017.08 64.11 o 4 2 0 12.91 13.51 19.28 o 6 2 0 6.61 -2.72 20.85 o 8 2 0 72.45 70.43 23.00 o 1 3 0 67249.65 60269.91 1411.12 o 3 3 0 31.40 15.97 5.66 o 5 3 0 15.28 -7.64 9.77 o 7 3 0 75.55 83.78 17.83 o 9 3 0 32.34 26.06 44.82 o 0 4 0 27022.23 26716.14 1065.31 o 2 4 0 13740.88 15826.24 321.78 o 4 4 0 6752.33 6800.86 127.85 o 6 4 0 497.96 485.21 24.27 o 8 4 0 171.72 185.72 29.68 o 1 5 0 27149.67 26971.71 633.26 o 3 5 0 558.24 529.04 23.23 o 5 5 0 754.12 817.55 59.42 o 7 5 0 156.34 118.44 26.26 o 9 5 0 92.94 144.89 50.03 o 0 6 0 15068.71 15869.16 636.89 o 2 6 0 14007.53 15251.76 311.32 o 4 6 0 2609.47 2636.69 114.37 o 6 6 0 2.63 -14.29 25.54 o 8 6 0 22.00 -0.11 29.05 o 1 7 0 5429.42 5860.83 141.69 o 3 7 0 2468.73 2343.76 53.54 o 5 7 0 781.19 724.46 81.83 o 7 7 0 134.51 156.83 31.59 o 0 8 0 3694.99 3944.36 165.74 o 2 8 0 83.06 67.75 11.28 o 4 8 0 51.85 -4.96 27.62 o 6 8 0 455.79 455.97 72.45 o 8 8 0 55.25 70.61 32.21 o 1 9 0 9764.14 9779.91 280.92 o 3 9 0 2351.86 2722.68 105.89 o 5 9 0 60.86 13.04 25.54 o 7 9 0 124.53 93.06 34.54 o 0 10 0 14538.79 15246.86 448.22 o 2 10 0 10450.83 10709.56 321.06 o 4 10 0 505.67 515.38 42.22 o 6 10 0 9.73 0.92 30.19 o 1 11 0 3455.13 3248.98 157.40 o 3 11 0 2274.95 2293.24 83.66 o 5 11 0 665.02 722.56 48.17 o 0 12 0 383.98 333.56 45.86 o 2 12 0 506.25 542.66 36.09 o 4 12 0 386.08 365.74 36.66 o 6 12 0 243.70 266.93 38.55 o 1 13 0 435.15 412.12 36.09 o 3 13 0 91.92 118.40 29.11 o 5 13 0 52.43 20.42 32.78 o 0 14 0 1688.15 1879.41 112.58 o 2 14 0 977.85 994.43 77.14 o 4 14 0 225.35 259.78 39.78 o 1 15 0 1733.33 1900.25 116.75 o -9 1 1 106.92 114.29 33.36 o -7 1 1 15.08 -6.46 15.61 o -5 1 1 723.73 677.64 21.73 o -3 1 1 10184.36 10297.90 213.01 o -1 1 1 27230.06 25981.75 524.84 o 1 1 1 49718.54 43331.26 1338.41 o 3 1 1 1019.52 1079.32 26.50 o 5 1 1 852.96 807.67 24.68 o 7 1 1 457.49 448.22 21.73 o 9 1 1 193.92 234.54 48.99 o -8 2 1 198.05 204.22 28.67 o -6 2 1 673.63 582.36 26.58 o -4 2 1 11180.62 11037.69 229.60 o -2 2 1 127134.43 99071.91 2340.49 o 0 2 1 31247.96 31543.30 1135.81 o 2 2 1 42753.96 41132.01 748.07 o 4 2 1 78.98 82.15 9.50 o 6 2 1 703.03 659.47 24.29 o 8 2 1 258.49 250.35 24.78 o -9 3 1 250.19 189.71 46.91 o -7 3 1 124.91 136.74 19.42 o -5 3 1 1771.04 1742.97 42.73 o -3 3 1 31453.67 32114.71 585.87 o -1 3 1 65615.04 60225.98 1383.38 o 1 3 1 683.95 615.52 17.68 o 3 3 1 9232.36 9616.55 177.62 o 5 3 1 0.70 -16.42 10.94 o 7 3 1 15.22 1.15 16.57 o 9 3 1 145.69 180.33 52.12 o -8 4 1 71.14 58.77 27.15 o -6 4 1 498.86 516.60 24.27 o -4 4 1 9136.15 9497.09 176.49 o -2 4 1 7857.98 8754.70 179.49 o 0 4 1 14933.20 16547.84 467.67 o 2 4 1 1033.30 1164.32 26.95 o 4 4 1 534.81 547.30 16.55 o 6 4 1 624.00 625.29 27.76 o 8 4 1 79.96 105.23 28.37 o -9 5 1 37.67 93.81 47.95 o -7 5 1 1.75 -34.81 23.21 o -5 5 1 545.15 582.77 46.70 o -3 5 1 3867.18 3932.55 83.93 o -1 5 1 2202.12 2223.32 68.28 o 5 5 1 537.19 531.78 20.77 o 7 5 1 221.82 208.43 29.23 o 9 5 1 64.25 49.23 30.42 o -8 6 1 160.63 187.42 32.74 o -6 6 1 51.15 74.95 38.57 o -4 6 1 3484.49 3245.59 71.52 o -2 6 1 13030.85 13001.51 265.57 o 0 6 1 7044.80 7467.23 214.12 o 2 6 1 760.73 661.09 27.62 o 4 6 1 48.96 53.08 9.11 o 6 6 1 50.18 50.89 24.03 o 8 6 1 100.73 128.07 33.07 o -7 7 1 3.08 -28.66 26.84 o -5 7 1 958.62 911.57 46.03 o -3 7 1 9670.85 9604.35 198.84 o -1 7 1 25001.66 25848.25 731.54 o 1 7 1 9026.76 9736.16 232.08 o 3 7 1 1043.80 1080.06 40.26 o 5 7 1 95.56 94.55 25.23 o 7 7 1 450.90 429.60 37.53 o -8 8 1 7.30 -17.51 31.27 o -6 8 1 879.22 994.66 51.49 o -4 8 1 2257.85 2399.25 66.58 o -2 8 1 17172.86 16908.03 345.71 o 0 8 1 24019.55 25341.06 596.15 o 2 8 1 4329.29 4380.18 108.76 o 4 8 1 899.82 850.31 43.63 o 6 8 1 596.84 601.25 42.45 o 8 8 1 135.55 174.62 35.56 o -7 9 1 76.17 84.22 38.57 o -5 9 1 901.46 1019.31 51.65 o -3 9 1 2730.13 2703.82 73.65 o -1 9 1 3875.71 3799.98 130.82 o 1 9 1 3945.65 3991.90 109.97 o 3 9 1 453.16 459.68 29.73 o 5 9 1 48.00 49.56 25.79 o 7 9 1 4.45 -47.20 31.46 o -6 10 1 160.28 146.19 33.31 o -4 10 1 497.96 474.25 35.76 o -2 10 1 8.35 17.99 20.26 o 0 10 1 19.48 25.10 21.37 o 2 10 1 8.06 -17.46 21.89 o 4 10 1 315.75 241.11 30.30 o 6 10 1 167.58 150.40 32.78 o -5 11 1 47.76 57.60 29.52 o -3 11 1 735.86 834.12 35.18 o -1 11 1 4322.23 4465.55 116.22 o 1 11 1 1990.34 2031.32 73.20 o 3 11 1 72.11 73.31 26.84 o 5 11 1 103.17 78.25 31.67 o -6 12 1 152.63 194.98 38.06 o -4 12 1 1472.56 1566.70 102.15 o -2 12 1 5034.52 4894.77 156.52 o 0 12 1 5115.66 5459.54 176.90 o 2 12 1 527.22 571.36 39.61 o 4 12 1 190.21 208.48 34.22 o 6 12 1 48.38 30.84 35.70 o -5 13 1 785.52 901.31 56.83 o -3 13 1 2303.50 2330.17 120.39 o -1 13 1 3001.23 3170.68 112.39 o 1 13 1 1492.88 1755.36 102.15 o 3 13 1 546.07 636.09 43.81 o 5 13 1 60.11 55.59 32.56 o -4 14 1 540.40 621.46 86.00 o -2 14 1 728.28 718.16 111.01 o 0 14 1 504.59 607.66 44.21 o 2 14 1 645.39 638.98 61.50 o 4 14 1 105.97 84.22 42.22 o -1 15 1 40.41 97.98 45.86 o 1 15 1 12.39 -6.65 30.93 o -8 0 2 157.40 110.49 37.53 o -6 0 2 2320.26 2251.54 75.05 o -4 0 2 12788.56 12623.19 370.04 o -2 0 2 37477.63 37507.88 1086.16 o 0 0 2 5526.35 5395.34 127.16 o 2 0 2 2188.77 2173.36 66.71 o 4 0 2 2326.92 2314.08 75.05 o 6 0 2 1769.26 1774.13 64.63 o 8 0 2 1573.76 1670.93 93.81 o -9 1 2 0.34 -36.43 24.29 o -7 1 2 903.68 790.94 32.83 o -5 1 2 7833.78 7760.63 163.26 o -3 1 2 12254.29 11771.06 243.23 o -1 1 2 7732.57 8556.97 197.80 o 1 1 2 18348.11 18586.71 381.07 o 3 1 2 1290.27 1174.34 29.11 o 5 1 2 145.46 123.28 34.40 o 7 1 2 1558.41 1542.13 43.11 o 9 1 2 186.78 285.61 52.12 o -8 2 2 66.65 66.32 29.71 o -6 2 2 248.11 272.98 35.96 o -4 2 2 4206.70 4341.59 83.02 o -2 2 2 80021.58 73051.57 1328.54 o 0 2 2 2087.53 1631.32 39.48 o 2 2 2 308.81 265.86 8.28 o 4 2 2 17.68 2.18 8.26 o 6 2 2 138.20 120.39 14.69 o 8 2 2 129.35 167.79 29.11 o -9 3 2 26.58 39.61 40.65 o -7 3 2 30.16 10.03 16.09 o -5 3 2 10.43 75.37 63.06 o -3 3 2 53.81 38.10 10.92 o -1 3 2 18232.04 19736.02 454.97 o 1 3 2 10883.95 11793.28 344.61 o 3 3 2 897.70 831.42 19.57 o 5 3 2 294.51 268.31 15.27 o 7 3 2 743.19 738.54 67.23 o 9 3 2 76.36 60.46 48.99 o -8 4 2 5.08 -11.06 24.29 o -6 4 2 2308.17 2147.96 60.16 o -4 4 2 11697.33 12426.24 229.65 o -2 4 2 31028.25 31581.51 638.73 o 0 4 2 6902.24 8044.56 190.58 o 2 4 2 1434.75 1293.03 26.72 o 4 4 2 122.73 106.68 9.17 o 6 4 2 1601.39 1581.08 51.02 o 8 4 2 307.18 338.57 35.74 o -9 5 2 0.96 7.30 44.82 o -7 5 2 33.24 12.51 24.29 o -5 5 2 7789.94 7316.52 152.83 o -3 5 2 70148.36 69238.70 1397.48 o -1 5 2 41787.32 41772.30 1177.47 o 1 5 2 12131.68 12174.99 287.57 o 3 5 2 155.66 145.95 7.93 o 5 5 2 39.59 15.02 14.65 o 7 5 2 29.35 27.80 26.50 o 9 5 2 294.39 354.76 40.86 o -8 6 2 341.71 386.14 36.66 o -6 6 2 1975.00 1954.33 82.87 o -4 6 2 12081.74 12320.90 253.80 o -2 6 2 5683.45 5174.51 111.82 o 0 6 2 10612.14 11676.52 276.14 o 2 6 2 6910.51 7186.91 172.76 o 4 6 2 99.65 76.99 24.50 o 6 6 2 55.25 39.81 24.29 o 8 6 2 295.93 351.48 37.09 o -7 7 2 267.30 233.50 39.09 o -5 7 2 297.33 324.58 35.96 o -3 7 2 805.59 768.17 26.52 o -1 7 2 384.65 366.89 20.02 o 1 7 2 642.13 617.56 20.78 o 3 7 2 318.29 357.99 18.58 o 5 7 2 11.13 -32.44 25.54 o 7 7 2 0.25 -13.02 28.63 o -8 8 2 61.87 69.46 33.39 o -6 8 2 9.56 -31.26 25.54 o -4 8 2 1928.17 1732.14 87.29 o -2 8 2 4182.06 4329.45 93.44 o 0 8 2 2414.66 2637.98 67.26 o 2 8 2 40.23 35.40 26.58 o 4 8 2 23.98 -10.61 20.02 o 6 8 2 14.53 -18.16 27.75 o 8 8 2 81.03 71.06 32.21 o -7 9 2 238.63 256.09 78.70 o -5 9 2 1262.09 1321.90 58.43 o -3 9 2 5831.93 5615.77 140.66 o -1 9 2 3816.89 3637.74 91.71 o 1 9 2 4175.66 4229.28 132.18 o 3 9 2 1443.01 1280.51 61.50 o 5 9 2 621.50 540.73 39.92 o 7 9 2 277.31 273.23 37.53 o -6 10 2 317.10 404.59 40.46 o -4 10 2 5421.38 5316.51 169.88 o -2 10 2 7946.63 8027.77 196.81 o 0 10 2 3150.53 3017.85 193.36 o 2 10 2 1866.93 1916.03 89.64 o 4 10 2 516.32 475.64 36.21 o 6 10 2 170.05 180.77 35.17 o -5 11 2 1459.93 1396.64 64.55 o -3 11 2 2858.24 2835.25 78.89 o -1 11 2 3308.90 3423.13 115.35 o 1 11 2 1423.02 1566.69 91.73 o 3 11 2 4.35 -45.34 39.09 o 5 11 2 2.97 -5.84 29.03 o -6 12 2 175.58 204.31 37.31 o -4 12 2 523.37 500.18 72.97 o -2 12 2 195.93 270.87 29.23 o 0 12 2 295.13 322.09 41.70 o 2 12 2 108.88 135.51 27.27 o 4 12 2 139.16 192.95 66.19 o 6 12 2 64.60 30.04 56.81 o -5 13 2 26.68 64.39 33.24 o -3 13 2 521.69 547.25 58.37 o -1 13 2 445.03 481.97 36.83 o 1 13 2 127.84 169.91 39.61 o 3 13 2 237.76 199.25 32.95 o 5 13 2 120.70 68.66 33.05 o -4 14 2 1118.94 1097.62 80.26 o -2 14 2 1433.74 1463.98 117.79 o 0 14 2 811.17 958.80 53.40 o 2 14 2 37.18 43.78 40.65 o 4 14 2 94.05 62.54 35.44 o -1 15 2 933.80 888.11 77.14 o 1 15 2 328.72 412.70 41.94 o -9 1 3 90.98 76.32 26.84 o -7 1 3 582.98 572.17 38.05 o -5 1 3 5097.31 4940.82 106.14 o -3 1 3 5265.20 5513.68 102.60 o -1 1 3 5491.56 6034.34 140.42 o 1 1 3 12799.63 12755.59 262.77 o 3 1 3 1.78 -3.40 6.97 o 5 1 3 38.60 47.61 15.64 o 7 1 3 757.00 753.80 35.96 o 9 1 3 467.79 543.08 62.54 o -8 2 3 261.01 202.45 28.31 o -6 2 3 4144.86 3949.77 103.33 o -4 2 3 22666.76 22629.44 413.74 o -2 2 3 1688.95 1760.03 38.32 o 0 2 3 7706.38 7856.17 184.98 o 2 2 3 1962.02 1870.71 41.99 o 4 2 3 1758.99 1677.10 40.86 o 6 2 3 1947.12 1997.37 50.79 o 8 2 3 2012.53 1976.82 90.17 o -9 3 3 55.26 29.19 43.78 o -7 3 3 1510.95 1420.43 45.51 o -5 3 3 12380.88 12103.48 269.67 o -3 3 3 35624.97 37159.90 677.53 o -1 3 3 45311.12 45627.11 919.15 o 1 3 3 6793.51 6783.67 164.68 o 3 3 3 1160.56 1114.13 24.31 o 5 3 3 1615.95 1718.34 47.82 o 7 3 3 1157.52 1322.62 59.33 o 9 3 3 318.06 369.63 67.23 o -8 4 3 173.03 213.02 28.28 o -6 4 3 2164.82 2116.14 59.39 o -4 4 3 6638.97 6588.25 123.64 o -2 4 3 12082.36 13499.33 313.14 o 0 4 3 3571.50 3694.07 89.17 o 2 4 3 683.00 703.55 24.56 o 4 4 3 49.74 62.38 11.47 o 6 4 3 717.27 777.37 35.25 o 8 4 3 126.51 192.04 34.55 o -9 5 3 13.50 7.30 45.86 o -7 5 3 356.72 361.08 23.33 o -5 5 3 4.12 19.10 11.15 o -3 5 3 44.42 147.29 25.38 o -1 5 3 296.17 305.22 14.54 o 1 5 3 71.44 76.95 10.94 o 3 5 3 1113.94 1187.99 26.47 o 5 5 3 679.45 612.40 44.82 o 7 5 3 122.15 154.58 29.98 o -8 6 3 29.87 -11.52 27.24 o -6 6 3 363.79 389.36 22.53 o -4 6 3 8636.87 8855.79 183.82 o -2 6 3 10015.31 11471.30 267.80 o 0 6 3 3075.68 3280.95 80.74 o 2 6 3 175.97 208.71 11.47 o 4 6 3 2974.90 2985.15 80.98 o 6 6 3 577.89 559.51 37.70 o 8 6 3 364.18 423.85 41.25 o -7 7 3 824.60 882.01 53.68 o -5 7 3 11598.19 11558.95 239.66 o -3 7 3 8321.95 8754.32 181.54 o -1 7 3 10926.36 11563.64 274.96 o 1 7 3 2800.01 2918.43 72.89 o 3 7 3 335.28 289.39 16.87 o 5 7 3 28.89 49.66 18.03 o 7 7 3 1480.64 1449.66 93.81 o -8 8 3 374.90 423.06 61.50 o -6 8 3 3604.45 3483.75 117.56 o -4 8 3 3735.38 3681.89 81.53 o -2 8 3 6391.35 5861.06 164.80 o 0 8 3 1562.04 1653.16 45.19 o 2 8 3 238.86 301.43 32.83 o 4 8 3 33.79 16.37 20.77 o 6 8 3 878.21 880.01 51.13 o 8 8 3 459.57 517.35 46.76 o -7 9 3 782.27 849.19 51.87 o -5 9 3 889.16 907.45 84.43 o -3 9 3 1508.63 1430.74 37.63 o -1 9 3 1723.07 1606.98 67.41 o 1 9 3 79.66 107.62 18.78 o 3 9 3 1155.71 1212.37 52.27 o 5 9 3 268.94 325.52 34.87 o 7 9 3 58.98 133.68 35.91 o -6 10 3 17.11 7.14 29.79 o -4 10 3 138.18 148.22 20.50 o -2 10 3 14.88 25.62 10.91 o 0 10 3 15.37 24.00 17.03 o 2 10 3 11.45 -20.73 19.52 o 4 10 3 244.59 275.34 34.40 o 6 10 3 83.85 61.70 34.13 o -5 11 3 584.16 634.16 44.31 o -3 11 3 1461.77 1377.21 47.50 o -1 11 3 1646.70 1671.42 60.70 o 1 11 3 84.93 92.07 22.08 o 3 11 3 20.91 24.40 23.00 o 5 11 3 525.23 445.68 40.78 o -6 12 3 731.04 878.53 55.15 o -4 12 3 2145.46 2111.23 83.25 o -2 12 3 2321.11 2251.15 82.72 o 0 12 3 1371.82 1457.64 79.74 o 2 12 3 6.97 -8.57 23.55 o 4 12 3 321.53 291.31 36.77 o 6 12 3 549.69 551.57 48.05 o -5 13 3 953.48 989.93 64.63 o -3 13 3 1864.06 1739.21 68.56 o -1 13 3 1240.47 1221.67 86.52 o 1 13 3 177.69 208.55 28.03 o 3 13 3 79.01 25.72 29.84 o 5 13 3 195.87 248.90 52.12 o -4 14 3 253.53 260.59 54.20 o -2 14 3 337.99 342.66 36.35 o 0 14 3 8.83 10.40 28.72 o 2 14 3 69.54 107.89 30.22 o 4 14 3 0.37 2.48 32.79 o -1 15 3 18.12 56.29 46.91 o 1 15 3 54.51 16.68 44.82 o -8 0 4 1002.16 858.92 60.46 o -6 0 4 9658.77 9565.90 392.98 o -4 0 4 15331.16 16726.00 487.83 o -2 0 4 24578.24 23189.87 544.40 o 0 0 4 9178.03 9084.23 213.86 o 2 0 4 103.11 129.25 11.47 o 4 0 4 155.68 212.65 18.76 o 6 0 4 3597.06 3255.35 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