#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/30/2013001.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_2013001_Fobs loop_ _publ_author_name 'Kunnari, Sari M.' 'Oilunkaniemi, Raija' 'Laitinen, Risto S.' 'Ahlgren, Markku' _publ_section_title ; 1,3,5,7-Tetraselena-2,4,6,8(2,5)-tetrathiophenaoctaphane ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o610 _journal_page_last o611 _journal_volume 58 _journal_year 2002 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 97.956 _cell_angle_beta 92.485 _cell_angle_gamma 92.678 _cell_length_a 6.3186 _cell_length_b 8.0176 _cell_length_c 9.7493 _exptl_crystal_F_000 304.00 _reflns_d_resolution_high 0.8110 _[local]_cod_data_source_file sk1580Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' thse2a in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 163.26 _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 0 208.23 217.59 9.64 o 2 0 0 9035.80 9225.95 325.40 o 3 0 0 19.97 19.41 1.29 o 4 0 0 980.03 1017.12 38.64 o 5 0 0 902.75 1048.11 39.72 o 6 0 0 129.63 140.37 7.36 o 7 0 0 56.12 69.14 3.55 o -7 1 0 63.47 71.57 9.62 o -6 1 0 47.02 49.27 3.50 o -5 1 0 67.45 67.16 3.09 o -4 1 0 60.03 71.24 3.69 o -3 1 0 1087.09 1004.01 22.16 o -2 1 0 1560.42 1441.08 66.62 o -1 1 0 10795.89 11871.22 579.35 o 1 1 0 5361.47 5965.42 1118.42 o 2 1 0 754.72 750.35 30.86 o 3 1 0 350.56 342.92 11.11 o 4 1 0 1065.43 1078.64 57.84 o 5 1 0 17.37 17.95 1.84 o 6 1 0 5.07 5.11 1.53 o 7 1 0 40.02 40.60 2.05 o -7 2 0 12.11 17.19 3.93 o -6 2 0 84.50 79.73 4.90 o -5 2 0 59.76 53.74 3.62 o -4 2 0 328.25 326.07 9.86 o -3 2 0 164.26 180.73 6.02 o -2 2 0 108.95 98.86 3.78 o -1 2 0 371.54 363.74 11.18 o 0 2 0 491.47 531.53 15.59 o 1 2 0 168.72 202.00 4.94 o 2 2 0 388.77 388.83 12.83 o 3 2 0 93.36 82.71 7.52 o 4 2 0 73.12 83.46 6.33 o 5 2 0 367.48 359.57 10.19 o 6 2 0 56.35 58.63 4.92 o 7 2 0 129.62 114.32 7.20 o -7 3 0 36.15 38.07 4.66 o -6 3 0 142.67 149.99 8.20 o -5 3 0 735.98 814.89 32.03 o -4 3 0 981.98 988.38 32.16 o -3 3 0 1179.85 1171.85 33.89 o -2 3 0 3771.15 3477.71 97.17 o -1 3 0 3489.89 3380.02 100.26 o 0 3 0 3357.74 3286.22 81.86 o 1 3 0 25.01 23.06 1.98 o 2 3 0 3945.98 3881.82 110.75 o 3 3 0 495.77 465.26 13.39 o 4 3 0 3578.86 3546.87 86.28 o 5 3 0 4.80 6.03 3.18 o 6 3 0 731.72 778.55 30.17 o 7 3 0 0.72 -2.10 5.71 o -7 4 0 25.97 27.38 5.63 o -6 4 0 73.65 78.67 5.97 o -5 4 0 197.54 219.93 10.57 o -4 4 0 5.69 6.09 4.10 o -3 4 0 2846.43 2834.17 68.16 o -2 4 0 616.54 589.56 13.96 o -1 4 0 4553.00 4468.56 96.93 o 0 4 0 40.96 49.41 2.91 o 1 4 0 795.89 797.13 19.05 o 2 4 0 967.43 925.20 26.64 o 3 4 0 1974.58 1889.50 36.38 o 4 4 0 672.78 713.74 25.17 o 5 4 0 272.61 250.73 11.58 o 6 4 0 148.13 144.02 8.31 o -6 5 0 0.12 -1.43 4.89 o -5 5 0 89.13 76.38 5.51 o -4 5 0 512.15 531.10 36.46 o -3 5 0 30.04 22.88 2.41 o -2 5 0 479.22 491.34 11.73 o -1 5 0 652.50 671.52 14.51 o 0 5 0 66.35 100.83 7.79 o 1 5 0 181.73 189.50 5.29 o 2 5 0 35.10 42.52 2.90 o 3 5 0 35.41 34.93 1.62 o 4 5 0 2.91 3.25 4.74 o 5 5 0 5.30 9.69 3.80 o 6 5 0 20.79 17.01 4.25 o -6 6 0 22.42 7.25 8.36 o -5 6 0 37.94 35.78 7.18 o -4 6 0 14.84 14.48 3.78 o -3 6 0 52.79 45.06 4.34 o -2 6 0 1162.39 1188.16 28.87 o -1 6 0 624.37 629.66 22.12 o 0 6 0 972.72 1002.08 19.65 o 1 6 0 441.26 440.55 17.54 o 2 6 0 1012.49 1035.21 29.02 o 3 6 0 108.37 105.11 3.43 o 4 6 0 515.35 510.84 19.90 o 5 6 0 85.58 73.42 6.82 o -5 7 0 50.40 63.55 9.46 o -4 7 0 107.56 86.39 4.61 o -3 7 0 349.19 362.23 11.06 o -2 7 0 142.55 125.55 5.17 o -1 7 0 692.56 701.01 17.10 o 0 7 0 51.94 54.87 2.55 o 1 7 0 1800.65 1947.15 75.27 o 2 7 0 31.32 20.62 2.29 o 3 7 0 1310.03 1401.77 43.90 o 4 7 0 4.84 7.90 4.69 o 5 7 0 151.99 130.24 9.09 o -4 8 0 59.12 54.32 5.07 o -3 8 0 15.99 14.46 2.45 o -2 8 0 45.59 33.47 2.89 o -1 8 0 130.67 124.40 5.54 o 0 8 0 406.46 404.43 14.99 o 1 8 0 50.12 45.85 3.47 o 2 8 0 274.34 282.88 10.40 o 3 8 0 1.77 0.36 2.78 o 4 8 0 11.53 4.80 7.10 o -3 9 0 96.58 88.91 7.76 o -2 9 0 12.52 8.55 2.56 o -1 9 0 60.47 50.34 4.43 o 0 9 0 3.18 3.48 3.35 o 1 9 0 6.67 7.62 2.98 o 2 9 0 127.12 138.69 6.86 o -2 -9 1 486.99 494.42 24.85 o -1 -9 1 41.00 37.94 4.07 o 0 -9 1 216.99 213.94 11.05 o 1 -9 1 251.38 227.16 10.47 o 2 -9 1 176.08 174.77 9.07 o 3 -9 1 68.76 61.75 6.52 o -4 -8 1 84.78 78.49 8.03 o -3 -8 1 189.88 179.52 6.75 o -2 -8 1 174.98 181.60 7.17 o -1 -8 1 158.11 162.69 7.26 o 0 -8 1 338.91 359.59 12.80 o 1 -8 1 375.67 375.57 13.66 o 2 -8 1 52.44 42.30 8.26 o 3 -8 1 24.76 26.80 4.09 o 4 -8 1 0.78 2.63 3.41 o -5 -7 1 4.22 13.07 8.52 o -4 -7 1 30.21 29.61 3.43 o -3 -7 1 45.41 42.59 3.23 o -2 -7 1 76.04 65.59 2.90 o -1 -7 1 1.46 -1.79 2.39 o 0 -7 1 45.19 42.23 3.03 o 1 -7 1 49.66 40.87 3.20 o 2 -7 1 66.39 58.03 3.64 o 3 -7 1 155.59 164.46 5.35 o 4 -7 1 0.19 -2.00 4.56 o 5 -7 1 6.17 21.76 9.15 o -5 -6 1 64.80 65.91 10.30 o -4 -6 1 1070.05 1158.75 48.20 o -3 -6 1 155.79 148.20 4.76 o -2 -6 1 396.28 418.51 17.65 o -1 -6 1 354.82 371.45 15.83 o 0 -6 1 1630.97 1692.95 46.21 o 1 -6 1 1332.98 1333.60 38.69 o 2 -6 1 1159.81 1175.73 28.58 o 3 -6 1 309.74 294.17 9.45 o 4 -6 1 228.00 235.28 9.91 o 5 -6 1 198.77 173.01 11.92 o 6 -6 1 33.12 40.84 8.36 o -6 -5 1 33.33 36.05 4.50 o -5 -5 1 1006.46 1042.71 40.83 o -4 -5 1 8.07 0.73 3.90 o -3 -5 1 909.90 908.21 32.08 o -2 -5 1 515.71 518.41 15.54 o -1 -5 1 1480.93 1494.66 42.79 o 0 -5 1 1623.61 1603.87 47.47 o 1 -5 1 1406.86 1370.69 37.26 o 2 -5 1 787.06 742.36 18.99 o 3 -5 1 129.44 124.35 7.26 o 4 -5 1 1071.69 1115.95 29.25 o 5 -5 1 79.18 74.27 5.57 o 6 -5 1 41.13 35.37 4.96 o -6 -4 1 33.83 34.48 4.09 o -5 -4 1 16.57 16.80 5.93 o -4 -4 1 6.94 4.49 3.55 o -3 -4 1 237.02 226.00 5.28 o -2 -4 1 12.86 23.28 4.39 o -1 -4 1 0.98 25.01 12.88 o 0 -4 1 748.45 768.15 18.07 o 1 -4 1 139.34 165.84 5.09 o 2 -4 1 704.46 753.72 28.89 o 3 -4 1 197.99 186.86 12.06 o 4 -4 1 7.74 7.31 3.23 o 5 -4 1 333.75 332.00 15.21 o 6 -4 1 24.16 24.60 6.07 o 7 -4 1 6.96 4.55 4.98 o -7 -3 1 20.28 18.80 4.49 o -6 -3 1 4.32 4.63 3.32 o -5 -3 1 161.47 172.28 8.60 o -4 -3 1 597.91 594.63 31.11 o -3 -3 1 2.68 8.65 1.31 o -2 -3 1 5243.05 5347.40 110.47 o -1 -3 1 83.98 81.77 2.26 o 0 -3 1 12147.57 12495.37 400.52 o 1 -3 1 75.94 61.78 3.06 o 2 -3 1 2102.36 2055.93 103.06 o 3 -3 1 170.81 177.92 11.28 o 4 -3 1 13.84 20.06 7.96 o 5 -3 1 334.45 354.35 14.37 o 6 -3 1 112.74 111.47 6.94 o 7 -3 1 43.56 48.58 4.65 o -7 -2 1 146.31 139.42 7.50 o -6 -2 1 327.73 366.46 17.06 o -5 -2 1 639.69 629.10 15.19 o -4 -2 1 3.05 17.95 6.83 o -3 -2 1 3572.13 3458.40 84.09 o -2 -2 1 828.66 764.68 32.91 o -1 -2 1 26654.22 26931.54 1428.02 o 0 -2 1 4005.34 4168.06 125.91 o 1 -2 1 7452.22 11775.80 1184.57 o 2 -2 1 1056.94 1141.45 45.33 o 3 -2 1 1402.66 1657.08 116.91 o 4 -2 1 1264.94 1219.03 43.32 o 5 -2 1 23.01 28.74 5.34 o 6 -2 1 84.21 92.68 4.75 o 7 -2 1 0.24 -3.24 3.88 o -7 -1 1 15.46 20.28 2.44 o -6 -1 1 11.74 18.11 1.94 o -5 -1 1 4.01 7.29 3.39 o -4 -1 1 230.50 233.50 14.43 o -3 -1 1 2586.98 2577.61 143.89 o -2 -1 1 3972.64 3968.67 125.09 o -1 -1 1 3137.82 5108.09 187.49 o 0 -1 1 1605.50 1846.65 115.44 o 1 -1 1 8934.58 9241.02 283.34 o 2 -1 1 983.22 1520.78 57.29 o 3 -1 1 1723.48 1871.00 57.26 o 4 -1 1 76.29 89.57 4.01 o 5 -1 1 32.36 32.73 1.87 o 6 -1 1 116.29 107.92 5.81 o 7 -1 1 14.69 14.07 3.01 o -7 0 1 21.36 24.90 2.25 o -6 0 1 171.38 171.60 11.20 o -5 0 1 413.70 412.32 26.91 o -4 0 1 36.40 77.62 38.72 o -3 0 1 51.60 67.33 22.55 o -2 0 1 1357.19 1240.48 74.05 o -1 0 1 615.49 685.62 22.96 o 1 0 1 579.12 587.13 14.94 o 2 0 1 1146.97 1127.42 25.20 o 3 0 1 812.51 767.60 20.06 o 4 0 1 1652.47 1572.83 39.33 o 5 0 1 51.82 52.47 2.63 o 6 0 1 370.34 404.19 11.14 o 7 0 1 2.04 1.89 2.09 o -7 1 1 61.93 61.09 4.27 o -6 1 1 173.33 177.52 7.49 o -5 1 1 993.23 976.04 35.85 o -4 1 1 84.95 92.19 3.85 o -3 1 1 6145.74 5547.87 142.86 o -2 1 1 1642.58 1541.51 58.22 o -1 1 1 10212.09 9962.55 313.71 o 0 1 1 1138.65 1160.87 36.03 o 1 1 1 1259.17 1199.22 30.01 o 2 1 1 3777.81 3756.90 94.94 o 3 1 1 4092.72 3843.82 110.98 o 4 1 1 1149.80 1140.40 24.31 o 5 1 1 1484.01 1544.30 52.92 o 6 1 1 114.49 138.38 6.37 o 7 1 1 31.31 35.61 6.88 o -7 2 1 2.61 -3.91 4.04 o -6 2 1 297.84 327.98 35.10 o -5 2 1 167.59 154.84 6.71 o -4 2 1 3016.28 2973.86 163.20 o -3 2 1 6.47 6.78 1.60 o -2 2 1 7475.19 7197.57 165.24 o -1 2 1 253.98 250.94 6.65 o 0 2 1 1067.50 1081.82 23.52 o 1 2 1 2929.94 2793.26 53.60 o 2 2 1 1432.09 1320.88 32.26 o 3 2 1 4224.78 4403.60 136.70 o 4 2 1 320.35 270.37 9.96 o 5 2 1 712.40 709.64 21.50 o 6 2 1 36.57 26.88 3.40 o 7 2 1 155.53 147.34 9.44 o -7 3 1 18.07 10.75 4.29 o -6 3 1 111.98 105.99 6.97 o -5 3 1 272.57 277.31 11.71 o -4 3 1 9.48 3.42 3.07 o -3 3 1 156.22 151.33 5.13 o -2 3 1 591.30 601.36 17.07 o -1 3 1 119.72 122.20 3.75 o 0 3 1 75.10 85.47 2.13 o 1 3 1 29.00 39.89 2.07 o 2 3 1 42.55 42.88 1.80 o 3 3 1 50.77 55.70 2.93 o 4 3 1 32.32 25.43 3.34 o 5 3 1 93.56 85.41 4.08 o 6 3 1 2.54 2.21 3.60 o 7 3 1 1.40 1.52 5.46 o -7 4 1 7.71 4.05 4.54 o -6 4 1 98.54 90.39 6.62 o -5 4 1 13.42 8.11 3.91 o -4 4 1 70.19 66.48 5.60 o -3 4 1 1091.68 1094.26 31.02 o -2 4 1 117.11 109.44 5.03 o -1 4 1 1493.79 1357.73 38.07 o 0 4 1 144.74 158.30 3.32 o 1 4 1 5930.17 5808.12 130.46 o 2 4 1 56.98 66.36 3.15 o 3 4 1 2304.09 2169.28 50.04 o 4 4 1 158.20 147.37 8.15 o 5 4 1 135.98 135.19 6.23 o 6 4 1 70.29 68.09 5.63 o -6 5 1 76.93 81.81 7.69 o -5 5 1 6.43 11.32 4.39 o -4 5 1 961.43 985.12 42.50 o -3 5 1 35.04 29.89 2.73 o -2 5 1 1445.21 1425.58 39.65 o -1 5 1 883.37 863.71 17.69 o 0 5 1 4180.25 4201.82 88.89 o 1 5 1 1165.64 1154.66 29.00 o 2 5 1 4432.22 4314.25 85.97 o 3 5 1 43.67 39.23 1.71 o 4 5 1 363.05 347.01 12.91 o 5 5 1 239.82 240.34 10.64 o 6 5 1 42.84 40.44 9.87 o -6 6 1 13.14 -0.95 6.15 o -5 6 1 90.31 92.90 7.31 o -4 6 1 16.33 14.94 2.85 o -3 6 1 8.43 7.10 3.79 o -2 6 1 251.15 250.20 10.37 o -1 6 1 98.99 99.04 3.00 o 0 6 1 556.93 560.95 14.94 o 1 6 1 372.35 375.81 12.95 o 2 6 1 6.50 6.61 2.04 o 3 6 1 6.69 7.82 1.66 o 4 6 1 39.77 38.35 4.13 o 5 6 1 0.24 3.01 3.97 o -5 7 1 90.94 70.65 11.04 o -4 7 1 119.67 107.17 5.74 o -3 7 1 7.31 7.45 3.13 o -2 7 1 332.01 314.77 8.84 o -1 7 1 2.52 3.63 2.30 o 0 7 1 56.34 56.97 2.84 o 1 7 1 218.20 217.95 6.00 o 2 7 1 14.95 15.76 3.57 o 3 7 1 283.65 274.41 8.69 o 4 7 1 6.08 -5.35 3.81 o -4 8 1 57.03 62.97 6.49 o -3 8 1 55.96 44.92 3.23 o -2 8 1 388.10 382.20 12.57 o -1 8 1 18.45 9.98 2.75 o 0 8 1 1171.81 1243.88 38.89 o 1 8 1 77.93 64.84 3.71 o 2 8 1 613.42 637.69 26.12 o 3 8 1 95.38 94.10 8.28 o -3 9 1 42.58 33.71 6.57 o -2 9 1 3.87 3.94 2.65 o -1 9 1 419.78 429.94 16.76 o 0 9 1 19.91 20.24 3.37 o 1 9 1 112.74 97.05 6.20 o 2 9 1 26.19 22.01 5.78 o -2 -9 2 1.95 6.27 3.88 o -1 -9 2 59.54 58.70 7.60 o 0 -9 2 5.20 9.49 3.42 o 1 -9 2 121.57 113.17 6.15 o 2 -9 2 66.27 59.52 15.85 o 3 -9 2 5.02 3.74 6.07 o -4 -8 2 4.25 8.20 5.66 o -3 -8 2 222.74 215.55 8.98 o -2 -8 2 172.84 178.27 7.16 o -1 -8 2 362.34 367.39 15.33 o 0 -8 2 812.23 845.97 32.92 o 1 -8 2 357.60 367.34 15.98 o 2 -8 2 238.28 217.49 10.24 o 3 -8 2 46.84 40.05 3.74 o 4 -8 2 160.74 144.54 9.66 o -5 -7 2 58.23 54.04 14.35 o -4 -7 2 186.64 164.54 9.22 o -3 -7 2 332.68 355.93 16.40 o -2 -7 2 334.35 329.55 10.50 o -1 -7 2 417.60 441.78 12.99 o 0 -7 2 77.78 83.84 4.18 o 1 -7 2 405.73 413.09 16.58 o 2 -7 2 36.03 24.42 3.95 o 3 -7 2 755.01 762.27 32.03 o 4 -7 2 2.61 -3.93 3.71 o 5 -7 2 121.71 124.28 10.57 o -5 -6 2 3.89 0.79 8.04 o -4 -6 2 55.71 40.08 3.23 o -3 -6 2 1.33 1.42 1.92 o -2 -6 2 13.95 17.38 3.60 o -1 -6 2 240.74 239.08 8.36 o 0 -6 2 39.34 42.38 12.38 o 1 -6 2 119.33 119.55 11.44 o 2 -6 2 85.57 83.77 4.95 o 3 -6 2 8.41 10.07 2.68 o 4 -6 2 140.36 127.83 3.40 o 5 -6 2 8.40 14.64 2.48 o 6 -6 2 0.87 1.73 3.63 o -6 -5 2 117.27 136.39 8.38 o -5 -5 2 219.51 220.52 12.20 o -4 -5 2 2.01 0.66 1.30 o -3 -5 2 1062.69 1097.75 39.46 o -2 -5 2 928.65 944.48 24.29 o -1 -5 2 5414.06 5510.44 123.59 o 0 -5 2 195.29 204.14 8.85 o 1 -5 2 1344.28 1313.51 40.48 o 2 -5 2 486.01 489.82 15.54 o 3 -5 2 48.43 48.96 1.93 o 4 -5 2 298.98 288.07 6.32 o 5 -5 2 89.79 80.88 4.36 o 6 -5 2 17.90 21.47 4.02 o -6 -4 2 220.92 240.73 10.92 o -5 -4 2 34.27 34.71 7.65 o -4 -4 2 499.20 502.68 17.88 o -3 -4 2 2188.46 2145.96 86.23 o -2 -4 2 5407.56 5619.18 148.55 o -1 -4 2 6048.90 6315.99 141.85 o 0 -4 2 2503.03 2407.18 65.32 o 1 -4 2 2019.83 2012.98 130.82 o 2 -4 2 373.72 388.31 49.73 o 3 -4 2 1623.30 1638.46 65.77 o 4 -4 2 0.39 -3.31 5.36 o 5 -4 2 32.66 27.75 3.01 o 6 -4 2 47.85 36.24 3.63 o 7 -4 2 59.53 46.51 4.59 o -7 -3 2 4.51 7.55 4.10 o -6 -3 2 23.50 15.14 6.15 o -5 -3 2 82.34 78.19 2.24 o -4 -3 2 992.24 932.58 22.22 o -3 -3 2 756.14 771.98 28.83 o -2 -3 2 1288.43 1339.65 39.03 o -1 -3 2 646.85 629.30 16.88 o 0 -3 2 2344.35 2487.76 101.59 o 1 -3 2 2.55 20.81 7.79 o 2 -3 2 1903.35 1949.03 56.88 o 3 -3 2 70.75 85.99 6.62 o 4 -3 2 8.55 17.74 6.93 o 5 -3 2 3.13 2.29 2.51 o 6 -3 2 8.98 8.98 3.08 o 7 -3 2 51.05 41.84 4.38 o -7 -2 2 51.45 52.01 5.63 o -6 -2 2 47.30 50.15 5.80 o -5 -2 2 145.03 149.72 15.57 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