#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016331.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_2016331_Fobs loop_ _publ_author_name 'Kulcsar, Monika' 'Silvestru, Anca' 'Cziple, Florentina' _publ_section_title ; 1,3-Bis[2-(dimethylaminomethyl)phenyl]triselenide ; _journal_coeditor_code GG3121 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o701 _journal_page_last o703 _journal_volume 63 _journal_year 2007 _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 111.013 _cell_angle_gamma 90.000 _cell_length_a 13.5307 _cell_length_b 9.8246 _cell_length_c 16.0701 _exptl_crystal_F_000 992.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file gg3121Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 310rich in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 350.71 _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 2 0 0 2027.16 2141.77 63.97 o 3 0 0 9852.97 10441.62 311.80 o 4 0 0 1324.68 1241.16 61.92 o 5 0 0 1281.05 1320.21 45.37 o 6 0 0 54177.55 55846.23 1146.53 o 7 0 0 28984.04 29699.80 803.63 o 8 0 0 290.50 259.68 41.86 o 9 0 0 20.60 10.72 36.46 o 10 0 0 2128.95 2212.15 104.07 o 11 0 0 12.63 0.00 35.93 o 12 0 0 3295.93 3293.13 180.71 o 13 0 0 4450.21 4322.22 221.13 o 14 0 0 219.29 376.32 80.02 o 15 0 0 467.77 449.53 87.49 o 1 1 0 19953.19 21936.51 336.58 o 2 1 0 13095.80 13866.21 255.44 o 3 1 0 2853.85 2903.21 50.75 o 4 1 0 19625.30 20304.15 320.88 o 5 1 0 1409.83 1251.06 31.04 o 6 1 0 762.40 769.45 26.10 o 7 1 0 21027.39 21438.96 328.06 o 8 1 0 6395.04 6321.08 114.25 o 9 1 0 312.67 317.05 28.18 o 10 1 0 4570.19 4778.63 141.96 o 11 1 0 1323.29 1363.40 71.52 o 12 1 0 44.86 90.25 31.79 o 13 1 0 1081.38 1121.59 85.80 o 14 1 0 2359.47 2276.71 122.39 o 0 2 0 44076.48 45192.10 912.61 o 1 2 0 8422.08 8974.24 143.20 o 2 2 0 2823.43 2875.28 49.09 o 3 2 0 122994.99 118951.34 1689.26 o 4 2 0 33920.01 35514.37 516.43 o 5 2 0 970.53 1028.34 28.12 o 6 2 0 5691.08 5937.18 103.49 o 7 2 0 2798.31 2823.39 60.12 o 8 2 0 181.08 243.43 18.22 o 9 2 0 6858.74 6763.86 136.04 o 10 2 0 7639.11 7459.68 184.75 o 11 2 0 123.95 195.04 31.76 o 12 2 0 8.44 0.00 24.99 o 13 2 0 413.10 374.51 56.00 o 14 2 0 53.18 80.22 34.37 o 1 3 0 153.99 211.26 9.20 o 2 3 0 3215.79 3060.03 53.92 o 3 3 0 1929.24 1905.90 38.67 o 4 3 0 28426.63 29730.23 436.35 o 5 3 0 1603.67 1444.40 45.24 o 6 3 0 567.55 608.42 25.78 o 7 3 0 2323.68 2326.49 53.69 o 8 3 0 883.69 966.52 35.07 o 9 3 0 410.87 428.61 34.07 o 10 3 0 5505.90 5479.58 223.84 o 11 3 0 5288.64 4898.12 140.50 o 12 3 0 175.84 189.43 30.70 o 13 3 0 72.42 108.23 33.21 o 14 3 0 22.31 0.00 29.83 o 0 4 0 6707.01 6851.84 154.00 o 1 4 0 1495.45 1572.83 32.51 o 2 4 0 500.43 508.73 17.89 o 3 4 0 27551.87 29222.27 429.16 o 4 4 0 10348.11 10672.05 168.84 o 5 4 0 679.23 689.21 26.89 o 6 4 0 1937.03 1821.56 44.87 o 7 4 0 2666.42 2533.88 57.81 o 8 4 0 39.41 69.42 13.12 o 9 4 0 2964.88 2657.62 78.45 o 10 4 0 852.21 899.04 59.58 o 11 4 0 0.17 0.00 28.41 o 12 4 0 8.43 74.79 25.56 o 13 4 0 152.68 173.21 37.88 o 14 4 0 1.69 0.00 28.56 o 1 5 0 7102.23 7309.94 128.50 o 2 5 0 1003.01 1013.10 30.45 o 3 5 0 1858.58 1837.16 41.59 o 4 5 0 485.32 483.57 22.82 o 5 5 0 1490.10 1457.84 39.27 o 6 5 0 442.84 451.06 25.00 o 7 5 0 2754.70 2787.73 63.57 o 8 5 0 1175.95 1208.74 53.60 o 9 5 0 52.97 75.92 20.86 o 10 5 0 74.17 63.77 23.58 o 11 5 0 110.96 107.24 28.34 o 12 5 0 6.89 56.71 28.24 o 13 5 0 564.38 707.48 94.35 o 0 6 0 7862.62 8023.57 220.59 o 1 6 0 3153.19 2845.01 62.57 o 2 6 0 189.48 212.43 19.71 o 3 6 0 1048.19 947.90 35.48 o 4 6 0 187.49 226.16 19.19 o 5 6 0 2657.08 2593.49 69.77 o 6 6 0 4042.91 3958.94 88.24 o 7 6 0 2606.81 2542.00 67.25 o 8 6 0 119.39 93.14 20.84 o 9 6 0 322.03 392.87 50.45 o 10 6 0 469.94 592.41 56.26 o 11 6 0 114.38 170.75 35.99 o 12 6 0 570.38 605.36 59.95 o 1 7 0 156.10 132.89 18.77 o 2 7 0 114.80 139.61 19.14 o 3 7 0 90.15 118.58 18.43 o 4 7 0 406.05 410.65 30.56 o 5 7 0 59.93 53.34 15.81 o 6 7 0 363.20 411.74 32.21 o 7 7 0 193.81 184.87 25.51 o 8 7 0 4.06 2.18 19.69 o 9 7 0 3.02 14.21 29.92 o 10 7 0 234.17 255.90 34.03 o 11 7 0 30.95 36.17 28.69 o 12 7 0 1.64 26.85 37.52 o 0 8 0 5272.26 4974.90 203.11 o 1 8 0 114.90 144.19 24.00 o 2 8 0 960.00 1055.88 49.28 o 3 8 0 238.36 270.64 46.53 o 4 8 0 615.26 639.81 40.36 o 5 8 0 0.49 7.55 16.61 o 6 8 0 2367.73 2085.08 70.99 o 7 8 0 884.32 979.72 59.02 o 8 8 0 703.04 702.56 84.16 o 9 8 0 404.65 463.33 48.70 o 10 8 0 81.71 104.24 30.34 o 1 9 0 3550.42 3373.34 108.73 o 2 9 0 388.50 469.01 36.62 o 3 9 0 7.11 0.00 16.45 o 4 9 0 59.18 89.05 20.92 o 5 9 0 851.79 852.35 50.02 o 6 9 0 123.95 219.25 30.33 o 7 9 0 1694.61 1648.41 78.76 o 8 9 0 725.51 794.60 65.19 o 9 9 0 1.67 5.04 26.80 o 0 10 0 502.16 619.85 63.17 o 1 10 0 8.67 41.40 24.78 o 2 10 0 8.57 26.42 18.72 o 3 10 0 2155.93 1982.25 74.80 o 4 10 0 105.99 130.00 25.06 o 5 10 0 34.64 81.61 25.57 o 6 10 0 205.27 235.52 33.29 o 7 10 0 88.79 134.19 26.90 o 1 11 0 8.23 62.69 22.88 o 2 11 0 917.88 998.92 66.69 o 3 11 0 7.45 40.03 34.72 o 4 11 0 1454.71 1476.16 132.69 o 5 11 0 346.19 383.45 49.06 o -15 1 1 79.68 135.66 42.35 o -14 1 1 363.97 405.10 53.67 o -13 1 1 1459.97 1428.56 106.80 o -12 1 1 58.02 54.36 28.21 o -11 1 1 210.84 241.42 33.89 o -10 1 1 796.14 808.87 46.98 o -9 1 1 335.77 362.11 30.26 o -8 1 1 622.63 648.56 29.67 o -7 1 1 12256.89 12328.24 195.62 o -6 1 1 2787.87 2900.17 60.77 o -5 1 1 498.90 528.28 19.35 o -4 1 1 2039.72 2011.75 62.04 o -3 1 1 270.07 324.54 11.57 o -2 1 1 2025.90 2177.11 36.79 o -1 1 1 5194.38 5574.32 83.23 o 0 1 1 4301.37 4728.10 81.89 o 1 1 1 367.73 393.38 9.80 o 2 1 1 7677.12 8137.27 123.41 o 3 1 1 11023.32 12119.27 195.05 o 4 1 1 68.62 103.14 8.88 o 5 1 1 9756.26 10264.05 163.39 o 6 1 1 4237.97 4204.95 88.96 o 7 1 1 50.44 55.77 10.35 o 8 1 1 2617.47 2550.13 96.07 o 9 1 1 868.69 864.74 46.65 o 10 1 1 74.29 55.16 22.76 o 11 1 1 163.53 269.22 41.74 o 12 1 1 1047.47 1274.45 87.07 o 13 1 1 54.52 24.15 31.33 o 14 1 1 341.27 416.09 59.69 o -15 2 1 520.61 569.20 63.11 o -14 2 1 1285.87 1263.11 91.57 o -13 2 1 35.63 41.59 28.89 o -12 2 1 409.22 522.54 49.12 o -11 2 1 0.08 9.57 28.02 o -10 2 1 3.87 2.08 15.78 o -9 2 1 97.35 130.69 20.01 o -8 2 1 7677.60 7126.39 125.23 o -7 2 1 1357.61 1434.62 44.79 o -6 2 1 5168.91 5211.62 97.53 o -5 2 1 683.46 715.75 22.89 o -4 2 1 267.80 299.67 14.06 o -3 2 1 2788.79 2894.73 50.95 o -2 2 1 22314.49 23946.06 346.94 o -1 2 1 2898.08 3078.19 77.90 o 0 2 1 1450.25 1526.75 27.44 o 1 2 1 101928.38 99159.23 1509.87 o 2 2 1 79.47 94.02 7.70 o 3 2 1 789.59 841.38 21.47 o 4 2 1 1768.52 1819.50 38.70 o 5 2 1 8804.76 8730.86 141.55 o 6 2 1 644.03 638.29 25.74 o 7 2 1 14291.42 13727.16 219.28 o 8 2 1 1362.75 1329.31 40.65 o 9 2 1 40.11 38.35 17.17 o 10 2 1 33.75 0.00 25.72 o 11 2 1 4.03 28.07 24.51 o 12 2 1 13.71 56.95 30.34 o 13 2 1 2420.99 2454.53 124.01 o 14 2 1 901.91 887.25 79.71 o -14 3 1 155.18 195.60 42.11 o -13 3 1 574.34 551.46 58.43 o -12 3 1 375.44 435.84 45.17 o -11 3 1 305.85 326.13 38.17 o -10 3 1 3400.92 3256.46 103.55 o -9 3 1 678.76 642.90 35.22 o -8 3 1 24.12 38.30 8.72 o -7 3 1 6304.43 5979.12 107.03 o -6 3 1 747.28 741.18 27.16 o -5 3 1 453.25 504.35 21.37 o -4 3 1 5892.55 5939.17 107.56 o -3 3 1 15415.57 15971.44 254.57 o -2 3 1 5815.77 5963.90 101.06 o -1 3 1 5180.91 5297.85 90.82 o 0 3 1 6143.60 6433.14 100.14 o 1 3 1 195.05 230.77 15.51 o 2 3 1 8413.04 8540.90 142.36 o 3 3 1 21594.38 22328.90 329.64 o 4 3 1 2931.97 3146.95 77.68 o 5 3 1 48.01 35.45 8.10 o 6 3 1 4410.22 3931.63 76.51 o 7 3 1 57.05 75.88 12.28 o 8 3 1 213.23 221.25 21.14 o 9 3 1 2172.34 2159.02 69.54 o 10 3 1 283.41 307.76 37.42 o 11 3 1 1117.15 1253.26 71.86 o 12 3 1 33.91 39.30 33.39 o 13 3 1 87.69 111.13 34.60 o 14 3 1 172.62 223.95 44.41 o -14 4 1 292.87 348.61 48.35 o -13 4 1 43.23 301.95 171.17 o -12 4 1 770.87 880.98 86.76 o -11 4 1 4804.95 4851.70 140.22 o -10 4 1 168.55 214.42 38.75 o -9 4 1 3805.81 3744.00 88.31 o -8 4 1 149.23 127.25 14.47 o -7 4 1 706.13 716.35 30.49 o -6 4 1 368.90 379.05 30.88 o -5 4 1 12656.46 12463.47 196.39 o -4 4 1 8175.99 8327.80 135.24 o -3 4 1 15595.37 16088.64 242.83 o -2 4 1 11040.36 11173.02 198.06 o -1 4 1 256.04 260.76 14.04 o 0 4 1 629.87 670.35 26.11 o 1 4 1 1394.27 1410.15 30.72 o 2 4 1 5114.73 5082.21 86.04 o 3 4 1 8024.73 7912.87 128.04 o 4 4 1 32156.19 32364.93 476.69 o 5 4 1 1806.46 1824.89 43.79 o 6 4 1 439.44 481.87 25.24 o 7 4 1 1146.31 1137.34 38.44 o 8 4 1 1487.10 1364.93 48.29 o 9 4 1 894.42 937.37 50.51 o 10 4 1 9121.38 8737.81 211.96 o 11 4 1 2309.00 2086.27 92.01 o 12 4 1 21.34 15.51 24.55 o 13 4 1 418.34 415.84 52.00 o -13 5 1 428.74 548.54 59.26 o -12 5 1 206.75 223.27 39.68 o -11 5 1 1058.43 1089.28 77.07 o -10 5 1 7921.00 7346.43 184.86 o -9 5 1 1147.47 1078.10 52.85 o -8 5 1 51.18 81.19 15.75 o -7 5 1 2103.99 2099.23 52.36 o -6 5 1 968.46 964.03 34.43 o -5 5 1 24.32 34.86 9.07 o -4 5 1 19683.72 19188.48 291.59 o -3 5 1 16213.94 16887.75 274.20 o -2 5 1 308.63 328.02 22.72 o -1 5 1 2841.44 2845.83 59.45 o 0 5 1 7514.36 7316.28 166.96 o 1 5 1 23.06 43.48 6.50 o 2 5 1 11199.23 11255.62 204.25 o 3 5 1 16797.06 16076.99 246.86 o 4 5 1 218.28 260.20 17.37 o 5 5 1 641.59 671.87 28.83 o 6 5 1 3259.97 3162.45 67.83 o 7 5 1 980.29 900.54 41.14 o 8 5 1 0.70 2.11 13.91 o 9 5 1 4995.39 4645.55 117.18 o 10 5 1 262.66 319.99 37.89 o 11 5 1 2216.83 2498.55 98.12 o 12 5 1 24.02 61.05 42.54 o 13 5 1 28.81 82.03 62.42 o -13 6 1 2.01 3.55 29.48 o -12 6 1 119.33 125.74 38.04 o -11 6 1 1139.97 1152.91 81.43 o -10 6 1 257.42 216.33 40.93 o -9 6 1 92.79 66.81 28.20 o -8 6 1 3811.57 3539.89 93.52 o -7 6 1 1060.91 1074.94 44.84 o -6 6 1 3118.71 2977.02 72.28 o -5 6 1 43.19 60.91 13.71 o -4 6 1 461.47 495.76 27.54 o -3 6 1 1918.66 1959.88 50.53 o -2 6 1 52.61 55.19 10.59 o -1 6 1 2274.88 2164.23 51.52 o 0 6 1 4542.35 4331.94 85.29 o 1 6 1 7186.84 6815.25 149.28 o 2 6 1 525.67 505.04 25.50 o 3 6 1 976.38 968.85 36.36 o 4 6 1 4055.14 4192.25 88.47 o 5 6 1 369.58 427.43 27.92 o 6 6 1 2618.78 2549.96 65.38 o 7 6 1 8096.62 7357.02 158.45 o 8 6 1 863.35 889.41 49.27 o 9 6 1 10.11 72.60 24.04 o 10 6 1 2602.54 2572.66 93.31 o 11 6 1 15.90 14.44 26.31 o 12 6 1 61.01 67.17 34.10 o -12 7 1 386.11 374.29 56.18 o -11 7 1 87.74 79.26 31.69 o -10 7 1 678.79 688.61 62.26 o -9 7 1 27.68 37.58 20.77 o -8 7 1 876.55 894.87 56.78 o -7 7 1 10097.52 9652.04 182.43 o -6 7 1 5252.62 4991.70 123.80 o -5 7 1 49.35 65.94 17.45 o -4 7 1 754.41 750.73 40.32 o -3 7 1 719.27 703.45 38.45 o -2 7 1 1031.04 1102.91 46.27 o -1 7 1 14737.02 13955.19 257.86 o 0 7 1 19360.89 18361.87 402.44 o 1 7 1 0.60 0.00 11.22 o 2 7 1 173.62 233.31 26.81 o 3 7 1 1166.75 1177.44 47.38 o 4 7 1 0.08 3.20 13.78 o 5 7 1 2528.07 2435.52 85.09 o 6 7 1 9414.03 8930.01 202.01 o 7 7 1 158.85 151.43 26.83 o 8 7 1 1362.40 1362.18 62.53 o 9 7 1 111.38 172.73 28.89 o 10 7 1 55.26 53.82 31.30 o 11 7 1 14.71 22.56 32.49 o -11 8 1 254.86 247.10 54.72 o -10 8 1 168.47 200.21 53.67 o -9 8 1 50.70 66.72 33.57 o -8 8 1 1424.26 1348.57 91.32 o -7 8 1 173.88 206.20 33.23 o -6 8 1 1388.05 1431.26 60.59 o -5 8 1 8.81 20.17 16.75 o -4 8 1 79.25 115.89 21.12 o -3 8 1 239.53 310.64 34.85 o -2 8 1 2.87 0.00 13.42 o -1 8 1 566.74 630.09 39.18 o 0 8 1 3264.30 3153.02 101.13 o 1 8 1 2665.77 2710.07 75.88 o 2 8 1 0.14 17.84 14.19 o 3 8 1 206.38 208.37 24.96 o 4 8 1 1345.81 1362.71 57.43 o 5 8 1 37.53 28.28 23.36 o 6 8 1 1760.20 1678.58 73.26 o 7 8 1 4144.18 4222.96 122.20 o 8 8 1 293.29 366.49 45.47 o 9 8 1 197.51 186.62 33.58 o 10 8 1 656.00 621.01 58.90 o -9 9 1 475.12 487.86 52.50 o -8 9 1 11.69 38.12 26.16 o -7 9 1 652.56 661.67 50.29 o -6 9 1 383.81 394.12 34.83 o -5 9 1 698.61 717.89 50.02 o -4 9 1 3742.07 3401.14 94.15 o -3 9 1 2362.30 2212.66 91.40 o -2 9 1 80.74 86.42 19.64 o -1 9 1 252.14 285.01 28.89 o 0 9 1 857.55 874.06 49.31 o 1 9 1 319.59 261.62 28.70 o 2 9 1 2033.72 2089.31 69.66 o 3 9 1 2845.44 2774.38 81.84 o 4 9 1 5.56 2.12 17.13 o 5 9 1 64.96 52.10 23.02 o 6 9 1 421.25 494.07 43.17 o 7 9 1 0.18 36.70 22.19 o 8 9 1 150.78 179.68 33.64 o 9 9 1 752.19 916.79 72.54 o -8 10 1 217.23 261.84 52.25 o -7 10 1 3.69 121.61 29.65 o -6 10 1 142.22 178.98 31.46 o -5 10 1 821.75 941.80 58.03 o -4 10 1 136.98 198.62 27.34 o -3 10 1 1183.06 1270.34 62.20 o -2 10 1 1364.12 1442.60 64.66 o -1 10 1 113.63 100.98 28.55 o 0 10 1 0.11 9.51 21.69 o 1 10 1 181.24 186.12 31.03 o 2 10 1 46.76 81.19 23.92 o 3 10 1 1313.77 1391.89 73.78 o 4 10 1 2287.38 2282.79 104.16 o 5 10 1 518.61 580.41 58.29 o 6 10 1 34.62 22.97 26.32 o 7 10 1 10.39 26.18 23.50 o -5 11 1 160.64 241.14 39.93 o -4 11 1 584.61 623.23 57.94 o -3 11 1 543.44 645.22 61.04 o -2 11 1 187.43 284.27 41.36 o -1 11 1 25.00 74.25 25.05 o 0 11 1 5.38 51.96 40.89 o 1 11 1 74.57 87.49 25.58 o 2 11 1 403.02 482.81 50.09 o 3 11 1 488.20 687.98 53.56 o 4 11 1 41.25 60.12 30.94 o -15 0 2 27.46 25.33 60.94 o -14 0 2 5035.76 4984.24 252.46 o -13 0 2 3906.91 3977.40 204.44 o -12 0 2 2.78 4.72 42.18 o -11 0 2 965.73 1018.42 77.04 o -10 0 2 1646.93 1564.35 85.60 o -9 0 2 43.49 28.87 28.50 o -8 0 2 15282.31 15470.65 342.38 o -7 0 2 36024.64 36536.10 757.66 o -6 0 2 498.76 548.62 37.88 o -5 0 2 647.18 583.37 37.49 o -4 0 2 22361.66 23694.19 575.75 o -3 0 2 178.35 199.81 17.19 o -2 0 2 13114.43 13505.04 278.32 o -1 0 2 120670.21 108547.89 5464.41 o 0 0 2 2110.23 2325.30 53.37 o 1 0 2 138.01 164.21 9.16 o 2 0 2 10319.64 10692.56 228.24 o 3 0 2 160.22 194.11 14.65 o 4 0 2 241.37 327.27 22.01 o 5 0 2 24612.77 23990.00 593.02 o 6 0 2 12768.57 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