#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:16:34 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180993 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/73/2207395.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_2207395_Fobs loop_ _publ_author_name 'Cui, Ze-Ping' 'Liu, Jian-Chao' 'He, Hong-Wu' _publ_section_title ; 8-Butylamino-1,2,5-trimethyl-7-p-tolyl-3-thia-4,7,9-triazacyclopenta[a]naphthalen-6(7H)-one ; _journal_coeditor_code WW6427 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3642 _journal_page_last o3644 _journal_volume 61 _journal_year 2005 _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 109.746 _cell_angle_gamma 90.000 _cell_length_a 21.5659 _cell_length_b 9.0711 _cell_length_c 22.6460 _exptl_crystal_F_000 1728.00 _reflns_d_resolution_high 0.7828 _cod_data_source_file ww6427Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 050623am in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 482.57 _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 155289.70 100025.70 3059.40 o 4 0 0 194.35 316.47 20.42 o 8 0 0 113.57 76.43 16.84 o 10 0 0 15425.32 16296.51 523.45 o 12 0 0 21626.92 21242.08 679.26 o 14 0 0 5866.30 4704.90 189.50 o 16 0 0 1282.89 1118.48 75.80 o 18 0 0 2166.68 2033.56 114.33 o 20 0 0 778.18 670.84 74.54 o 22 0 0 984.85 1033.21 99.80 o 24 0 0 205.54 218.56 48.64 o 1 1 0 105.59 114.49 5.32 o 3 1 0 1027.75 945.49 22.92 o 5 1 0 67.56 59.98 6.84 o 7 1 0 21556.88 21572.50 473.90 o 9 1 0 891.59 1023.07 115.91 o 11 1 0 339.76 436.34 50.64 o 13 1 0 20.52 40.15 13.02 o 15 1 0 361.19 347.99 58.32 o 17 1 0 323.92 331.43 39.58 o 19 1 0 300.87 273.80 34.01 o 21 1 0 0.12 13.42 11.96 o 23 1 0 399.75 360.20 42.87 o 25 1 0 351.56 370.70 47.34 o 0 2 0 61682.60 61533.72 1293.03 o 2 2 0 8152.67 9068.90 142.63 o 4 2 0 3382.04 3696.19 64.28 o 6 2 0 1899.83 1817.87 44.61 o 8 2 0 33.96 75.88 9.91 o 10 2 0 12.65 0.80 4.86 o 12 2 0 1632.50 1736.86 63.44 o 14 2 0 82.39 77.29 20.89 o 16 2 0 14.64 17.48 10.47 o 18 2 0 153.73 116.80 17.84 o 20 2 0 93.59 95.06 17.86 o 22 2 0 88.19 90.21 23.66 o 24 2 0 33.28 71.84 24.09 o 1 3 0 6382.18 7005.86 114.38 o 3 3 0 1961.13 2479.78 41.67 o 5 3 0 8.55 32.83 6.29 o 7 3 0 5468.70 4955.10 146.15 o 9 3 0 2413.31 2241.98 58.43 o 11 3 0 1649.58 1741.14 64.01 o 13 3 0 626.83 714.31 40.05 o 15 3 0 137.88 60.65 24.71 o 17 3 0 473.22 428.80 40.49 o 19 3 0 214.28 265.08 33.91 o 21 3 0 46.50 45.43 18.33 o 23 3 0 27.22 1.19 19.81 o 25 3 0 86.42 137.98 32.05 o 0 4 0 18.88 4.44 6.11 o 2 4 0 2621.52 2852.98 49.24 o 4 4 0 17.49 26.75 4.84 o 6 4 0 389.06 467.99 28.99 o 8 4 0 120.48 168.14 17.48 o 10 4 0 172.91 182.57 15.27 o 12 4 0 269.14 236.33 34.23 o 14 4 0 541.41 530.39 41.37 o 16 4 0 7.56 6.06 16.19 o 18 4 0 72.63 25.36 29.46 o 20 4 0 0.03 15.86 15.52 o 22 4 0 0.33 0.66 16.48 o 24 4 0 171.69 211.96 37.63 o 1 5 0 2588.11 2677.43 56.05 o 3 5 0 719.59 564.66 17.16 o 5 5 0 3457.62 3729.95 63.93 o 7 5 0 826.15 851.35 28.45 o 9 5 0 282.57 241.88 23.22 o 11 5 0 79.26 72.01 11.83 o 13 5 0 87.91 79.06 16.65 o 15 5 0 358.28 282.46 69.27 o 17 5 0 0.06 -14.65 9.77 o 19 5 0 9.52 21.68 15.29 o 21 5 0 2.09 11.90 17.72 o 23 5 0 3.42 12.19 23.16 o 0 6 0 132.52 155.54 19.40 o 2 6 0 0.57 4.86 6.01 o 4 6 0 1621.04 1616.34 47.93 o 6 6 0 20.83 47.51 9.72 o 8 6 0 148.71 135.85 14.90 o 10 6 0 8.25 8.77 8.48 o 12 6 0 30.53 54.14 11.77 o 14 6 0 23.40 32.66 11.11 o 16 6 0 932.70 920.00 57.22 o 18 6 0 213.16 165.17 29.41 o 20 6 0 59.13 15.67 20.69 o 22 6 0 30.08 68.22 38.53 o 1 7 0 1193.39 1168.92 36.55 o 3 7 0 1330.69 1343.95 62.47 o 5 7 0 50.66 53.32 12.91 o 7 7 0 172.04 187.51 18.11 o 9 7 0 1058.18 1096.42 38.42 o 11 7 0 81.22 70.17 13.15 o 13 7 0 127.35 102.89 15.70 o 15 7 0 557.46 549.08 34.18 o 17 7 0 16.11 -14.11 29.69 o 19 7 0 87.16 51.59 37.27 o 0 8 0 1122.49 888.91 47.87 o 2 8 0 250.37 273.69 21.24 o 4 8 0 92.27 110.47 14.77 o 6 8 0 133.49 122.97 23.19 o 8 8 0 54.15 34.29 25.06 o 10 8 0 0.12 10.95 13.15 o 12 8 0 181.67 219.86 27.11 o 14 8 0 48.31 31.45 21.58 o 16 8 0 27.12 18.22 38.64 o 18 8 0 62.56 65.90 37.27 o 1 9 0 262.51 312.83 37.72 o 3 9 0 1662.41 1743.27 61.77 o 5 9 0 1534.23 1445.21 70.27 o 7 9 0 4.43 -7.65 14.62 o 9 9 0 93.32 144.99 23.23 o 11 9 0 93.21 176.01 33.10 o 13 9 0 37.18 92.49 27.90 o 15 9 0 23.84 47.29 26.86 o 0 10 0 123.78 134.97 42.74 o 2 10 0 39.06 61.12 24.34 o 4 10 0 406.88 398.59 58.75 o 6 10 0 776.77 678.10 58.58 o 8 10 0 202.35 211.82 64.33 o 10 10 0 73.54 86.91 30.14 o 12 10 0 6.55 32.85 37.48 o 1 11 0 5.66 0.22 20.95 o 3 11 0 17.38 25.52 24.13 o 5 11 0 63.35 31.67 29.16 o 7 11 0 0.06 -9.44 20.49 o -25 1 1 326.29 292.73 41.84 o -23 1 1 21.21 9.37 16.24 o -21 1 1 10.94 -5.48 11.98 o -19 1 1 237.03 263.54 32.42 o -17 1 1 82.18 61.80 15.95 o -15 1 1 525.71 497.49 43.90 o -13 1 1 4609.62 5339.92 164.45 o -11 1 1 7707.56 7500.83 186.26 o -9 1 1 389.85 407.56 23.90 o -7 1 1 785.60 808.46 31.56 o -5 1 1 434.96 429.85 14.01 o -3 1 1 2626.38 2784.08 47.02 o -1 1 1 25442.01 27176.35 473.02 o 1 1 1 23240.27 24660.81 369.17 o 3 1 1 34191.39 34386.21 514.02 o 5 1 1 7332.37 7051.57 132.07 o 7 1 1 14427.66 14466.26 324.49 o 9 1 1 4738.87 5835.07 146.50 o 11 1 1 583.84 560.44 48.22 o 13 1 1 553.77 441.69 33.91 o 15 1 1 209.01 281.55 29.90 o 17 1 1 479.20 602.99 46.05 o 19 1 1 376.41 319.99 36.65 o 21 1 1 964.35 946.07 52.85 o 23 1 1 135.47 161.90 47.90 o 25 1 1 4.66 24.03 22.91 o -24 2 1 68.83 46.11 20.18 o -22 2 1 16.48 32.96 17.72 o -20 2 1 292.84 324.86 29.63 o -18 2 1 121.27 136.75 18.59 o -16 2 1 3400.12 2877.58 160.52 o -14 2 1 173.00 191.18 24.76 o -12 2 1 1903.89 2034.83 70.32 o -10 2 1 4904.50 4651.94 99.26 o -8 2 1 751.05 849.90 24.37 o -6 2 1 33193.66 34254.70 466.16 o -4 2 1 203850.41 185161.50 2812.93 o -2 2 1 11926.98 13218.35 205.08 o 0 2 1 5204.64 5344.24 86.29 o 2 2 1 444.40 463.82 13.51 o 4 2 1 8512.25 8440.84 135.11 o 6 2 1 8324.43 9735.29 157.01 o 8 2 1 8885.75 8626.10 165.76 o 10 2 1 33.90 10.64 6.27 o 12 2 1 45.35 59.60 10.96 o 14 2 1 656.88 556.38 31.39 o 16 2 1 714.95 652.11 35.93 o 18 2 1 857.05 926.87 43.29 o 20 2 1 1.87 9.21 13.61 o 22 2 1 26.88 18.61 17.06 o 24 2 1 292.89 352.02 54.53 o -25 3 1 74.03 98.07 28.12 o -23 3 1 307.56 249.61 37.58 o -21 3 1 0.02 12.76 26.64 o -19 3 1 435.15 439.55 33.11 o -17 3 1 1.08 5.09 9.70 o -15 3 1 379.16 290.52 24.13 o -13 3 1 107.36 54.70 12.55 o -11 3 1 198.44 247.07 16.91 o -9 3 1 2560.62 2993.18 78.04 o -7 3 1 4647.47 4406.11 80.43 o -5 3 1 2023.87 2404.07 47.49 o -3 3 1 9107.65 10399.03 148.07 o -1 3 1 522.80 427.09 14.21 o 1 3 1 7689.87 8186.41 132.04 o 3 3 1 2414.21 2247.55 44.55 o 5 3 1 6599.49 6777.42 114.15 o 7 3 1 509.59 488.52 31.06 o 9 3 1 1425.38 1417.58 37.03 o 11 3 1 1508.63 1582.85 47.96 o 13 3 1 324.50 268.31 22.81 o 15 3 1 1135.09 1168.73 44.52 o 17 3 1 40.78 45.84 13.34 o 19 3 1 36.86 57.94 15.23 o 21 3 1 141.97 175.39 31.52 o 23 3 1 6.45 -13.23 26.42 o -24 4 1 57.30 65.72 25.30 o -22 4 1 143.77 159.71 30.94 o -20 4 1 710.14 759.79 58.88 o -18 4 1 313.87 319.66 36.74 o -16 4 1 1.46 -7.24 8.81 o -14 4 1 185.98 150.17 17.66 o -12 4 1 681.92 697.67 46.05 o -10 4 1 68.91 57.89 8.97 o -8 4 1 7567.49 7788.57 134.82 o -6 4 1 3982.91 4044.08 75.48 o -4 4 1 1498.76 1671.57 36.80 o -2 4 1 1488.65 1063.90 23.59 o 0 4 1 1458.61 1166.07 29.32 o 2 4 1 2258.24 2739.64 54.44 o 4 4 1 11964.70 12097.66 194.98 o 6 4 1 32.35 90.11 9.94 o 8 4 1 2110.24 2225.12 50.94 o 10 4 1 495.13 595.90 24.64 o 12 4 1 2566.67 2676.27 72.16 o 14 4 1 27.68 36.11 11.73 o 16 4 1 69.71 74.71 15.40 o 18 4 1 47.83 45.28 14.31 o 20 4 1 1.45 -2.44 14.91 o 22 4 1 98.99 43.35 23.03 o -23 5 1 0.07 1.32 19.66 o -21 5 1 1.39 24.59 19.66 o -19 5 1 503.35 547.22 50.77 o -17 5 1 143.89 202.65 29.19 o -15 5 1 360.43 337.19 24.57 o -13 5 1 609.63 531.72 39.42 o -11 5 1 1.73 7.90 7.04 o -9 5 1 1432.37 1548.22 49.67 o -7 5 1 595.22 487.67 25.14 o -5 5 1 341.50 402.91 16.16 o -3 5 1 59.14 53.76 9.06 o -1 5 1 9144.52 9152.13 153.14 o 1 5 1 67.00 54.56 9.48 o 3 5 1 294.09 322.31 17.91 o 5 5 1 7496.68 7150.18 144.48 o 7 5 1 58.65 52.03 9.35 o 9 5 1 1640.25 1540.24 66.65 o 11 5 1 38.60 64.13 14.10 o 13 5 1 1.32 15.91 8.64 o 15 5 1 278.97 277.87 26.12 o 17 5 1 178.34 276.56 27.97 o 19 5 1 621.36 560.56 53.00 o 21 5 1 277.04 269.49 39.12 o 23 5 1 14.83 39.37 21.28 o -22 6 1 2.00 26.42 19.93 o -20 6 1 54.55 80.35 24.98 o -18 6 1 6.22 -1.64 15.13 o -16 6 1 0.37 -5.35 16.01 o -14 6 1 99.73 137.96 20.33 o -12 6 1 2.75 6.78 8.04 o -10 6 1 421.03 369.02 23.97 o -8 6 1 214.53 196.62 17.25 o -6 6 1 367.89 442.59 33.95 o -4 6 1 725.27 716.50 29.54 o -2 6 1 599.57 752.66 34.79 o 0 6 1 224.14 194.50 16.53 o 2 6 1 209.71 152.42 13.68 o 4 6 1 1593.06 1432.62 39.49 o 6 6 1 15.95 25.87 9.06 o 8 6 1 247.31 239.17 18.79 o 10 6 1 0.01 -3.21 8.72 o 12 6 1 132.85 120.94 15.65 o 14 6 1 2.94 -5.80 8.81 o 16 6 1 142.21 117.52 23.73 o 18 6 1 251.41 232.97 33.97 o 20 6 1 20.84 48.01 37.06 o -19 7 1 0.01 -8.00 29.69 o -17 7 1 1.76 -17.89 12.50 o -15 7 1 2.48 7.94 13.03 o -13 7 1 7.95 18.36 10.28 o -11 7 1 306.94 321.81 24.45 o -9 7 1 1321.31 1198.92 43.55 o -7 7 1 2220.40 2233.37 67.74 o -5 7 1 530.26 487.94 30.59 o -3 7 1 804.11 772.56 29.03 o -1 7 1 15.67 6.78 7.70 o 1 7 1 664.22 605.56 50.54 o 3 7 1 2370.57 2310.81 71.42 o 5 7 1 534.60 563.07 35.74 o 7 7 1 485.49 513.70 31.80 o 9 7 1 107.49 133.88 22.03 o 11 7 1 1010.73 989.69 37.85 o 13 7 1 49.26 50.96 17.32 o 15 7 1 87.18 81.70 19.17 o 17 7 1 22.74 20.63 30.95 o 19 7 1 0.18 0.42 30.53 o -18 8 1 5.06 7.40 24.26 o -16 8 1 74.99 95.47 27.12 o -14 8 1 339.70 291.04 50.43 o -12 8 1 259.13 238.61 27.70 o -10 8 1 213.10 265.47 29.18 o -8 8 1 81.64 86.94 15.26 o -6 8 1 8.35 20.13 9.36 o -4 8 1 0.17 1.60 8.27 o -2 8 1 46.66 60.97 13.13 o 0 8 1 10.54 18.48 16.17 o 2 8 1 90.33 94.68 13.67 o 4 8 1 1220.88 1085.10 44.70 o 6 8 1 514.12 427.46 33.07 o 8 8 1 509.07 465.20 57.45 o 10 8 1 227.75 274.07 39.73 o 12 8 1 297.54 282.21 49.39 o 14 8 1 65.86 48.53 18.48 o 16 8 1 52.28 29.06 23.35 o 18 8 1 8.45 5.90 34.95 o -15 9 1 29.88 57.89 25.71 o -13 9 1 213.19 305.56 41.02 o -11 9 1 41.61 38.52 16.90 o -9 9 1 4.82 0.93 13.86 o -7 9 1 153.60 77.96 41.65 o -5 9 1 921.82 859.91 106.12 o -3 9 1 1576.75 1539.21 57.00 o -1 9 1 518.13 514.56 36.18 o 1 9 1 193.45 191.64 22.99 o 3 9 1 28.76 49.13 14.39 o 5 9 1 10.66 25.47 14.34 o 7 9 1 390.53 385.13 34.33 o 9 9 1 353.88 341.86 33.40 o 11 9 1 81.93 90.02 21.91 o 13 9 1 53.04 46.47 20.70 o 15 9 1 3.92 -1.98 23.88 o -12 10 1 42.90 28.64 38.74 o -10 10 1 180.21 188.41 35.37 o -8 10 1 142.28 122.67 29.25 o -6 10 1 252.64 278.85 38.94 o -4 10 1 1592.48 1279.49 105.70 o -2 10 1 383.09 324.02 41.31 o 0 10 1 6.78 -0.96 17.49 o 2 10 1 174.97 197.70 34.43 o 4 10 1 84.31 75.69 25.02 o 6 10 1 0.67 10.50 18.89 o 8 10 1 355.03 348.13 45.24 o 10 10 1 272.85 278.34 33.72 o 12 10 1 5.22 12.86 28.64 o -7 11 1 156.94 161.19 36.85 o -5 11 1 86.10 127.04 34.01 o -3 11 1 16.71 27.07 23.90 o -1 11 1 821.55 767.65 82.54 o 1 11 1 914.37 913.31 98.44 o 3 11 1 30.54 3.13 23.82 o 5 11 1 81.95 90.39 54.01 o 7 11 1 64.10 54.75 26.74 o -26 0 2 372.30 374.16 67.38 o -24 0 2 141.90 116.44 37.06 o -22 0 2 229.14 242.56 49.69 o -20 0 2 632.29 653.57 74.33 o -18 0 2 0.21 8.63 14.53 o -16 0 2 4053.01 4075.97 175.60 o -14 0 2 558.41 715.47 54.96 o -12 0 2 677.00 458.80 45.06 o -10 0 2 7290.82 7410.99 256.88 o -8 0 2 137.31 142.55 22.53 o -6 0 2 1748.81 2013.45 57.14 o -4 0 2 13769.42 14504.40 321.87 o -2 0 2 856.91 682.21 29.69 o 0 0 2 5.91 -5.69 3.79 o 2 0 2 1858.76 2007.88 70.12 o 4 0 2 7609.00 7845.79 250.77 o 6 0 2 846.26 883.71 45.27 o 8 0 2 654.16 611.67 41.27 o 10 0 2 85.05 137.07 24.00 o 12 0 2 180.38 203.40 33.27 o 14 0 2 607.57 705.37 55.17 o 16 0 2 314.69 193.50 36.64 o 18 0 2 0.05 -4.00 16.21 o 20 0 2 2379.08 2297.81 130.76 o 22 0 2 1693.32 1630.35 112.44 o 24 0 2 90.57 92.86 34.95 o -25 1 2 40.41 39.79 22.46 o -23 1 2 58.14 46.23 40.53 o -21 1 2 293.39 312.98 40.74 o -19 1 2 556.94 521.40 45.54 o -17 1 2 1545.09 1577.58 67.80 o -15 1 2 2055.79 2010.82 74.74 o -13 1 2 1017.70 1301.65 78.33 o -11 1 2 3081.94 2636.51 81.29 o -9 1 2 5.14 8.21 5.96 o -7 1 2 1381.18 1471.59 32.56 o -5 1 2 19846.73 19736.44 269.97 o -3 1 2 46043.09 49096.04 735.82 o -1 1 2 8895.91 8832.93 121.70 o 1 1 2 1333.11 1143.50 21.61 o 3 1 2 56.34 106.19 17.45 o 5 1 2 31.32 23.62 5.95 o 7 1 2 1592.19 1872.01 64.22 o 9 1 2 1369.64 1709.60 57.53 o 11 1 2 383.06 573.96 47.27 o 13 1 2 19.07 33.41 17.58 o 15 1 2 210.21 178.09 23.81 o 17 1 2 1083.20 1091.46 55.24 o 19 1 2 31.19 36.00 17.35 o 21 1 2 843.01 762.42 47.18 o 23 1 2 187.46 171.49 25.01 o 25 1 2 61.89 30.85 25.65 o -26 2 2 106.97 92.23 28.63 o -24 2 2 528.32 555.47 54.54 o -22 2 2 38.21 70.31 41.59 o -20 2 2 0.09 18.78 15.00 o -18 2 2 410.27 375.92 33.62 o -16 2 2 30.27 27.59 9.82 o -14 2 2 1793.90 1578.03 70.94 o -12 2 2 2098.24 2397.35 61.84 o -10 2 2 1722.59 2097.31 45.89 o -8 2 2 4923.16 5664.12 97.41 o -6 2 2 15305.32 18011.81 249.54 o -4 2 2 232876.69 205928.36 3108.14 o -2 2 2 95417.18 96163.51 1453.62 o 0 2 2 9685.77 10368.41 160.63 o 2 2 2 2884.24 3106.45 54.33 o 4 2 2 6690.55 6472.90 106.67 o 6 2 2 108.24 162.79 11.05 o 8 2 2 18382.30 20404.91 368.43 o 10 2 2 7551.28 8171.84 162.95 o 12 2 2 553.97 619.05 30.37 o 14 2 2 2640.35 2552.74 70.84 o 16 2 2 1.90 25.17 11.74 o 18 2 2 435.99 403.28 32.20 o 20 2 2 225.51 251.66 27.47 o 22 2 2 38.28 84.96 24.05 o 24 2 2 69.37 111.48 29.13 o -25 3 2 33.04 -7.04 17.78 o -23 3 2 74.12 87.23 24.13 o -21 3 2 89.94 141.70 27.77 o -19 3 2 107.64 88.23 22.23 o -17 3 2 553.21 631.92 36.19 o -15 3 2 212.31 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