#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/15/2011556.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_2011556_Fobs loop_ _publ_author_name 'Kouvetakis, John' 'Groy, Thomas L.' _publ_section_title ; 2,4,6-Tris[2-(trimethylsilyl)ethynyl]-1,3,5-triazene: a novel precursor to C--N two-dimensional structures ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first e533 _journal_volume 56 _journal_year 2000 _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 103.650 _cell_angle_gamma 90.000 _cell_length_a 11.2650 _cell_length_b 19.9460 _cell_length_c 10.9270 _exptl_crystal_F_000 792.00 _reflns_d_resolution_high 0.8416 _[local]_cod_data_source_file qa0427Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' tricnac in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 199.33 _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 1 0 0 4283.94 4168.11 24.22 o 2 0 0 708.22 604.50 14.94 o 3 0 0 866.35 881.00 20.31 o 4 0 0 565.27 673.87 21.16 o 5 0 0 1539.08 1691.71 34.83 o 6 0 0 727.77 748.37 25.80 o 7 0 0 581.01 563.47 25.23 o 8 0 0 317.30 244.74 23.16 o 9 0 0 642.90 599.62 34.36 o 10 0 0 594.55 604.70 34.81 o 11 0 0 2271.38 2128.80 69.31 o 12 0 0 34.32 73.76 17.03 o 13 0 0 105.10 76.48 25.50 o 1 1 0 240.24 217.18 8.06 o 2 1 0 1921.24 1737.89 22.66 o 3 1 0 3157.39 3107.78 35.91 o 4 1 0 441.43 395.14 16.80 o 5 1 0 1059.80 1086.02 29.21 o 6 1 0 7.48 0.00 0.03 o 7 1 0 1900.63 1873.11 45.15 o 8 1 0 217.41 171.87 19.82 o 9 1 0 23.73 7.65 15.30 o 10 1 0 18.26 26.25 17.49 o 11 1 0 0.00 -19.78 19.78 o 12 1 0 161.97 133.71 27.86 o 0 2 0 577.39 617.60 11.26 o 1 2 0 154.76 134.06 8.87 o 2 2 0 10877.27 10614.84 57.75 o 3 2 0 336.77 302.86 15.62 o 4 2 0 121.80 109.80 12.56 o 5 2 0 66.24 91.04 11.87 o 6 2 0 114.00 140.88 14.32 o 7 2 0 360.68 366.81 22.74 o 8 2 0 8.39 30.01 16.67 o 9 2 0 174.26 149.74 23.02 o 10 2 0 0.83 -8.79 17.59 o 11 2 0 16.79 24.88 19.91 o 12 2 0 136.49 145.54 22.40 o 1 3 0 423.03 444.81 13.70 o 2 3 0 2746.66 2682.55 31.45 o 3 3 0 57.45 67.07 10.30 o 4 3 0 1015.78 970.22 26.30 o 5 3 0 2883.77 2989.75 47.25 o 6 3 0 9.95 -2.45 12.20 o 7 3 0 2287.16 2422.85 52.30 o 8 3 0 291.52 267.43 23.68 o 9 3 0 310.95 307.07 27.21 o 10 3 0 42.38 61.89 22.10 o 11 3 0 168.61 206.86 25.21 o 12 3 0 59.44 62.06 22.56 o 0 4 0 12955.96 14567.75 67.02 o 1 4 0 255.45 270.19 15.42 o 2 4 0 963.07 911.27 22.42 o 3 4 0 161.18 192.71 14.07 o 4 4 0 1475.88 1452.04 31.39 o 5 4 0 90.58 104.12 14.88 o 6 4 0 279.59 241.81 17.63 o 7 4 0 740.82 697.37 29.66 o 8 4 0 396.94 376.38 27.61 o 9 4 0 115.04 94.80 19.75 o 10 4 0 130.94 179.39 26.91 o 11 4 0 107.87 157.11 25.34 o 12 4 0 5.16 -22.95 22.95 o 1 5 0 573.79 689.39 20.98 o 2 5 0 8999.46 8901.61 63.64 o 3 5 0 1597.17 1829.37 32.60 o 4 5 0 2068.27 2049.14 37.28 o 5 5 0 2056.36 2045.88 40.34 o 6 5 0 197.18 230.06 18.32 o 7 5 0 698.61 647.97 30.57 o 8 5 0 868.04 867.38 35.39 o 9 5 0 0.11 -12.10 20.17 o 10 5 0 105.90 100.38 22.82 o 11 5 0 379.70 427.28 30.88 o 12 5 0 51.49 63.33 23.02 o 0 6 0 1818.00 1859.31 31.77 o 1 6 0 2.95 2.62 11.77 o 2 6 0 3342.22 3421.92 42.94 o 3 6 0 2415.84 2555.69 39.44 o 4 6 0 492.91 564.73 21.96 o 5 6 0 120.97 110.73 16.48 o 6 6 0 444.34 412.16 21.83 o 7 6 0 619.90 544.02 28.47 o 8 6 0 16.62 29.10 18.18 o 9 6 0 561.65 520.73 33.05 o 10 6 0 92.03 107.15 23.28 o 11 6 0 26.02 15.73 20.96 o 12 6 0 259.24 298.39 35.09 o 1 7 0 197.08 221.81 16.72 o 2 7 0 722.80 712.92 23.26 o 3 7 0 527.63 545.18 22.56 o 4 7 0 3756.31 3971.19 56.37 o 5 7 0 1840.96 1650.36 40.14 o 6 7 0 481.82 492.19 25.75 o 7 7 0 1114.72 1171.20 39.47 o 8 7 0 537.88 594.07 30.07 o 9 7 0 131.75 144.34 25.47 o 10 7 0 2.70 4.77 19.09 o 11 7 0 348.90 326.49 37.48 o 12 7 0 71.30 89.36 29.79 o 0 8 0 4424.51 4622.21 53.59 o 1 8 0 6462.34 7005.14 65.43 o 2 8 0 1597.63 1694.48 35.53 o 3 8 0 278.02 336.81 20.68 o 4 8 0 0.02 2.32 13.93 o 5 8 0 409.61 380.37 23.95 o 6 8 0 6.18 -6.02 15.04 o 7 8 0 44.27 34.23 17.13 o 8 8 0 11.60 15.56 19.45 o 9 8 0 570.11 560.64 35.04 o 10 8 0 720.18 686.51 39.24 o 11 8 0 141.81 175.30 27.40 o 12 8 0 13.03 66.89 24.32 o 1 9 0 1.55 9.81 13.73 o 2 9 0 266.05 342.69 20.77 o 3 9 0 2502.20 2534.50 47.81 o 4 9 0 0.39 2.52 12.52 o 5 9 0 700.07 623.96 28.35 o 6 9 0 584.00 520.58 28.57 o 7 9 0 93.12 132.53 17.92 o 8 9 0 1558.06 1560.85 52.69 o 9 9 0 187.80 203.67 27.14 o 10 9 0 608.21 656.20 40.37 o 11 9 0 54.53 84.29 22.49 o 12 9 0 101.53 93.35 24.88 o 0 10 0 2382.91 2565.52 45.54 o 1 10 0 0.07 -6.57 15.33 o 2 10 0 2928.55 2895.47 48.57 o 3 10 0 34.07 37.14 17.33 o 4 10 0 865.86 861.00 32.49 o 5 10 0 2.65 -6.05 15.10 o 6 10 0 61.19 67.00 20.11 o 7 10 0 357.77 341.80 30.06 o 8 10 0 548.82 560.80 33.73 o 9 10 0 38.27 56.27 23.44 o 10 10 0 25.44 31.22 20.83 o 11 10 0 34.98 86.67 23.12 o 1 11 0 326.81 309.34 24.18 o 2 11 0 1877.66 1944.44 43.16 o 3 11 0 1661.44 1590.85 40.57 o 4 11 0 779.16 802.40 32.09 o 5 11 0 267.93 222.58 22.57 o 6 11 0 513.72 478.83 28.37 o 7 11 0 110.66 94.63 23.64 o 8 11 0 1135.27 1215.53 48.46 o 9 11 0 236.97 248.38 29.24 o 10 11 0 12.91 26.91 21.51 o 11 11 0 0.04 0.00 0.03 o 0 12 0 10921.68 11146.30 102.47 o 1 12 0 511.73 558.48 29.26 o 2 12 0 1171.67 1212.61 38.67 o 3 12 0 1898.90 1992.80 47.01 o 4 12 0 20.63 34.49 18.83 o 5 12 0 379.55 395.94 27.55 o 6 12 0 86.75 90.05 22.53 o 7 12 0 324.29 298.60 29.05 o 8 12 0 3.39 -9.19 22.98 o 9 12 0 722.23 745.20 40.54 o 10 12 0 564.89 602.42 44.62 o 11 12 0 412.90 442.55 36.90 o 1 13 0 5.26 32.01 17.46 o 2 13 0 404.94 351.65 27.06 o 3 13 0 1677.96 1518.86 44.39 o 4 13 0 672.16 678.39 33.74 o 5 13 0 64.51 62.42 22.04 o 6 13 0 298.27 254.47 23.84 o 7 13 0 249.80 279.33 26.20 o 8 13 0 36.88 48.13 19.26 o 9 13 0 14.63 0.00 0.03 o 10 13 0 49.45 46.26 23.12 o 0 14 0 65.76 75.53 22.04 o 1 14 0 128.76 111.02 22.20 o 2 14 0 283.81 358.92 26.10 o 3 14 0 12.44 3.40 20.50 o 4 14 0 2.24 10.82 21.64 o 5 14 0 43.39 19.58 23.48 o 6 14 0 25.17 21.06 21.06 o 7 14 0 210.85 280.43 27.57 o 8 14 0 81.80 70.59 25.21 o 9 14 0 4.12 -27.53 27.53 o 10 14 0 4.37 12.00 24.03 o 1 15 0 12.81 -10.30 24.06 o 2 15 0 3.28 38.84 21.19 o 3 15 0 0.01 36.81 22.07 o 4 15 0 214.21 181.90 27.08 o 5 15 0 229.44 237.47 29.17 o 6 15 0 411.72 468.73 35.72 o 7 15 0 254.28 266.48 33.91 o 8 15 0 218.36 185.13 31.72 o 9 15 0 133.48 114.94 28.74 o 10 15 0 1.54 31.22 24.98 o 0 16 0 0.46 11.12 25.93 o 1 16 0 723.93 573.23 37.21 o 2 16 0 94.24 91.49 26.68 o 3 16 0 198.40 197.89 31.66 o 4 16 0 36.94 24.85 24.85 o 5 16 0 40.64 26.61 22.17 o 6 16 0 110.06 104.05 23.64 o 7 16 0 179.44 158.31 30.64 o 8 16 0 13.81 16.64 22.20 o 9 16 0 79.50 114.08 30.02 o 1 17 0 0.21 16.05 24.06 o 2 17 0 195.80 209.36 28.75 o 3 17 0 10.79 12.78 25.57 o 4 17 0 378.89 424.94 35.43 o 5 17 0 1240.35 1213.93 51.97 o 6 17 0 33.56 30.05 25.04 o 7 17 0 4.50 21.55 21.55 o 8 17 0 93.92 99.04 29.13 o 9 17 0 19.38 -12.55 25.11 o 0 18 0 11.54 51.66 25.83 o 1 18 0 59.52 82.04 30.21 o 2 18 0 1443.04 1404.83 53.00 o 3 18 0 120.07 114.12 27.40 o 4 18 0 0.53 -23.77 23.77 o 5 18 0 60.67 50.16 25.08 o 6 18 0 13.70 21.19 21.19 o 7 18 0 311.18 324.67 39.87 o 8 18 0 52.22 12.23 30.57 o 1 19 0 140.13 115.92 27.83 o 2 19 0 239.14 260.09 33.10 o 3 19 0 89.45 92.76 29.30 o 4 19 0 369.56 436.17 35.49 o 5 19 0 420.85 463.60 42.62 o 6 19 0 140.80 134.49 28.02 o 7 19 0 359.88 430.88 41.90 o 0 20 0 1231.03 1092.18 54.62 o 1 20 0 30.45 44.73 29.82 o 2 20 0 0.11 20.24 25.31 o 3 20 0 10.17 78.24 26.09 o 4 20 0 167.24 172.85 37.80 o 5 20 0 22.66 5.72 28.54 o 6 20 0 0.95 11.87 29.62 o 1 21 0 9.41 0.00 0.03 o 2 21 0 152.72 189.30 32.44 o 3 21 0 14.18 11.12 27.82 o 4 21 0 200.75 235.65 34.50 o 5 21 0 149.91 236.35 30.31 o 6 21 0 48.77 38.09 31.75 o 0 22 0 282.96 221.02 39.67 o 1 22 0 55.15 51.10 34.07 o 2 22 0 73.25 46.17 28.84 o 3 22 0 22.88 -5.92 35.57 o 4 22 0 12.25 0.00 0.03 o 1 23 0 9.23 -30.27 36.32 o 2 23 0 215.41 246.01 36.89 o 3 23 0 344.72 296.51 44.15 o -13 1 1 148.64 177.46 30.61 o -12 1 1 0.02 5.46 21.81 o -11 1 1 669.07 741.18 38.74 o -10 1 1 0.99 -8.60 17.16 o -9 1 1 238.60 296.48 22.24 o -8 1 1 4.25 -16.05 16.05 o -7 1 1 267.20 330.57 21.85 o -6 1 1 2502.29 2468.11 45.93 o -5 1 1 1744.96 1780.44 35.90 o -4 1 1 3482.04 3879.96 44.91 o -3 1 1 4893.88 4809.99 44.63 o -2 1 1 536.63 459.48 14.17 o -1 1 1 837.29 830.33 13.67 o 0 1 1 5093.06 5872.47 32.03 o 1 1 1 38.18 0.65 8.47 o 2 1 1 5517.89 4761.43 40.63 o 3 1 1 1991.30 1924.31 30.47 o 4 1 1 19.55 18.54 11.80 o 5 1 1 4444.53 4314.69 57.27 o 6 1 1 1.36 5.03 12.55 o 7 1 1 2117.30 2071.70 47.69 o 8 1 1 523.48 483.00 31.28 o 9 1 1 186.66 159.26 23.91 o 10 1 1 211.54 203.67 22.63 o 11 1 1 3.74 20.50 20.50 o 12 1 1 101.57 97.73 28.74 o -13 2 1 261.06 319.61 36.89 o -12 2 1 158.30 202.74 27.40 o -11 2 1 4.83 -4.90 19.62 o -10 2 1 11.09 4.25 17.03 o -9 2 1 1351.03 1342.46 44.88 o -8 2 1 515.49 454.28 25.95 o -7 2 1 883.47 810.50 30.42 o -6 2 1 334.11 382.60 20.87 o -5 2 1 2191.86 2208.02 40.54 o -4 2 1 649.13 664.08 21.36 o -3 2 1 663.33 631.99 18.85 o -2 2 1 39731.68 28172.57 341.56 o -1 2 1 2479.51 2319.19 23.72 o 0 2 1 1346.04 1550.99 19.44 o 1 2 1 7176.97 7291.26 44.55 o 2 2 1 8032.93 7880.15 54.52 o 3 2 1 28.50 23.22 10.92 o 4 2 1 313.96 288.69 15.54 o 5 2 1 2.93 2.13 10.69 o 6 2 1 68.61 53.43 12.72 o 7 2 1 230.04 201.12 18.02 o 8 2 1 1181.35 1069.92 38.59 o 9 2 1 642.20 622.87 32.14 o 10 2 1 53.60 77.49 18.24 o 11 2 1 224.92 247.40 25.77 o 12 2 1 269.34 335.12 34.67 o -13 3 1 59.02 86.61 24.75 o -12 3 1 0.90 22.26 16.71 o -11 3 1 43.01 68.24 19.49 o -10 3 1 85.11 77.40 21.52 o -9 3 1 225.78 245.58 22.66 o -8 3 1 111.15 101.99 19.75 o -7 3 1 692.11 664.55 28.15 o -6 3 1 1375.82 1263.46 33.32 o -5 3 1 1097.44 1160.68 29.80 o -4 3 1 1974.19 1837.91 32.10 o -3 3 1 145.86 122.80 12.66 o -2 3 1 191.44 205.18 13.68 o -1 3 1 90.41 87.08 10.89 o 0 3 1 4518.13 5141.04 37.93 o 1 3 1 4739.05 4871.30 39.93 o 2 3 1 9642.33 9796.15 63.72 o 3 3 1 378.12 271.15 15.94 o 4 3 1 299.08 289.22 16.16 o 5 3 1 1398.38 1334.36 33.03 o 6 3 1 464.82 418.58 20.81 o 7 3 1 129.38 115.93 18.31 o 8 3 1 59.81 56.79 17.75 o 9 3 1 72.74 56.86 16.25 o 10 3 1 760.54 700.25 36.85 o 11 3 1 65.05 52.12 20.86 o 12 3 1 79.81 110.58 23.28 o -13 4 1 0.29 56.76 18.93 o -12 4 1 12.26 11.25 22.53 o -11 4 1 347.05 365.32 34.57 o -10 4 1 12.86 13.08 17.46 o -9 4 1 1040.96 1022.86 42.31 o -8 4 1 140.94 120.83 20.14 o -7 4 1 208.58 236.43 20.18 o -6 4 1 1.61 26.94 12.23 o -5 4 1 75.98 68.24 14.49 o -4 4 1 1997.67 1907.35 34.07 o -3 4 1 164.14 207.40 13.84 o -2 4 1 1254.57 1262.37 25.90 o -1 4 1 7220.88 7261.23 50.17 o 0 4 1 26119.61 32674.45 108.93 o 1 4 1 137.85 223.31 14.69 o 2 4 1 1527.14 1630.90 29.27 o 3 4 1 41.11 37.37 10.89 o 4 4 1 55.37 60.39 13.21 o 5 4 1 842.81 791.32 27.35 o 6 4 1 43.94 45.42 13.34 o 7 4 1 257.67 283.94 21.85 o 8 4 1 942.70 876.04 36.21 o 9 4 1 125.45 164.97 24.75 o 10 4 1 1283.98 1410.80 51.38 o 11 4 1 477.11 437.96 36.93 o 12 4 1 31.42 35.44 23.64 o -12 5 1 111.40 112.42 28.12 o -11 5 1 183.44 200.56 25.08 o -10 5 1 278.54 310.97 26.66 o -9 5 1 2.76 -19.58 19.58 o -8 5 1 429.93 464.61 27.55 o -7 5 1 2068.16 2015.73 47.71 o -6 5 1 31.22 12.72 12.72 o -5 5 1 265.56 202.30 17.40 o -4 5 1 2022.15 2102.12 38.30 o -3 5 1 193.78 196.38 13.71 o -2 5 1 1.70 5.13 11.54 o -1 5 1 6081.80 6204.44 51.24 o 0 5 1 1484.04 1672.22 30.18 o 1 5 1 122.37 122.89 13.51 o 2 5 1 4424.44 5194.07 51.89 o 3 5 1 3358.31 3369.44 46.03 o 4 5 1 192.20 216.11 16.00 o 5 5 1 30.14 26.16 11.90 o 6 5 1 663.20 675.07 27.66 o 7 5 1 385.76 413.82 25.65 o 8 5 1 627.07 636.64 33.31 o 9 5 1 26.96 12.62 21.02 o 10 5 1 111.09 71.15 23.71 o 11 5 1 0.47 -16.02 21.35 o 12 5 1 246.53 287.43 35.94 o -12 6 1 1.88 -17.13 22.85 o -11 6 1 25.90 66.40 20.43 o -10 6 1 123.49 131.61 22.69 o -9 6 1 228.00 204.99 24.10 o -8 6 1 31.75 35.41 17.69 o -7 6 1 0.10 21.55 12.29 o -6 6 1 510.70 513.48 26.61 o -5 6 1 127.82 126.50 16.09 o -4 6 1 56.79 89.82 13.67 o -3 6 1 448.80 423.88 20.20 o -2 6 1 31.98 43.88 11.71 o -1 6 1 1768.56 1961.61 32.18 o 0 6 1 3718.07 4251.93 46.84 o 1 6 1 385.30 456.90 18.50 o 2 6 1 50.69 42.97 11.15 o 3 6 1 567.82 613.41 23.94 o 4 6 1 586.69 696.34 25.64 o 5 6 1 127.96 132.48 17.50 o 6 6 1 2.87 14.39 14.39 o 7 6 1 40.45 62.91 16.54 o 8 6 1 50.60 49.37 19.00 o 9 6 1 195.51 172.08 25.80 o 10 6 1 365.19 382.27 33.89 o 11 6 1 0.23 -16.28 21.71 o 12 6 1 30.27 36.29 24.19 o -12 7 1 150.69 128.15 29.14 o -11 7 1 23.94 46.98 20.89 o -10 7 1 835.21 810.08 41.89 o -9 7 1 452.99 483.98 33.11 o -8 7 1 2401.14 2273.27 58.77 o -7 7 1 559.05 480.56 28.83 o -6 7 1 85.89 122.75 16.74 o -5 7 1 30.43 21.97 12.23 o -4 7 1 961.16 923.42 29.59 o -3 7 1 462.21 441.69 20.43 o -2 7 1 2662.03 3024.05 43.33 o -1 7 1 0.08 7.68 10.76 o 0 7 1 1966.95 2425.25 37.97 o 1 7 1 59.82 63.34 12.98 o 2 7 1 5278.43 6213.44 63.08 o 3 7 1 5216.96 5647.22 63.00 o 4 7 1 12.23 15.99 13.70 o 5 7 1 289.63 290.29 21.10 o 6 7 1 1077.49 959.61 36.10 o 7 7 1 259.87 271.28 27.47 o 8 7 1 1612.69 1578.00 51.02 o 9 7 1 10.00 52.96 17.65 o 10 7 1 2.02 -9.91 19.78 o 11 7 1 8.80 11.08 22.17 o 12 7 1 133.34 141.59 30.77 o -12 8 1 4.69 11.90 23.80 o -11 8 1 413.50 486.72 37.45 o -10 8 1 20.94 19.13 19.13 o -9 8 1 125.48 149.34 25.60 o -8 8 1 480.61 486.21 30.39 o -7 8 1 94.52 80.21 20.04 o -6 8 1 146.09 138.07 17.63 o -5 8 1 1206.58 1238.82 36.51 o -4 8 1 1256.46 973.69 32.00 o -3 8 1 675.70 584.49 26.56 o -2 8 1 2937.89 2852.32 44.88 o -1 8 1 3155.04 3192.93 45.85 o 0 8 1 4677.96 5148.54 58.11 o 1 8 1 14.71 0.00 0.03 o 2 8 1 248.86 288.12 19.73 o 3 8 1 3.62 4.38 13.14 o 4 8 1 0.09 -4.90 14.71 o 5 8 1 873.30 861.57 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