#------------------------------------------------------------------------------ #$Date: 2011-11-08 16:24:06 +0200 (Tue, 08 Nov 2011) $ #$Revision: 29951 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/18/2231890.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_2231890_Fobs loop_ _publ_author_name 'Xu, Yichao' 'Jin, Shouwen' 'Zhu, Jianlong' 'Liu, YingJia' 'Shi, ChuanChuan' _publ_section_title ; 5,13-Disulfamoyl-1,9-diazatetracyclo[7.7.1.0^2,7^.0^10,15^]heptadeca-2(7),3,5,10,12,14-hexaen-1-ium chloride ; _journal_coeditor_code HB6395 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2730 _journal_volume 67 _journal_year 2011 _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 109.177 _cell_angle_gamma 90.000 _cell_length_a 11.5247 _cell_length_b 18.5693 _cell_length_c 8.1489 _exptl_crystal_F_000 864.00 _reflns_d_resolution_high 0.8403 _[local]_cod_data_source_file hb6395Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 110720g in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 239.22 _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 0.72 -6.76 4.91 o 3 0 0 2096.63 1912.41 29.34 o 4 0 0 8649.23 7666.40 103.46 o 5 0 0 46.05 9.39 4.63 o 6 0 0 3237.90 3075.86 48.83 o 7 0 0 100.06 179.01 20.44 o 8 0 0 1661.41 1926.00 47.40 o 9 0 0 1302.76 1618.44 44.79 o 10 0 0 1957.51 2050.77 81.70 o 11 0 0 245.16 243.28 35.97 o 12 0 0 0.63 9.69 21.46 o 2 1 0 561.62 488.21 8.61 o 3 1 0 2220.31 2018.30 21.76 o 4 1 0 1230.40 1529.57 18.34 o 5 1 0 855.66 852.01 13.01 o 6 1 0 271.18 287.96 7.93 o 7 1 0 1439.04 1429.22 20.36 o 8 1 0 0.53 -8.14 5.43 o 9 1 0 239.13 283.44 14.21 o 10 1 0 587.91 653.19 31.21 o 11 1 0 59.59 62.63 16.70 o 12 1 0 181.55 186.33 24.27 o 1 2 0 3448.91 5023.05 87.18 o 2 2 0 2.42 4.62 2.38 o 3 2 0 1389.52 1821.07 22.31 o 4 2 0 537.68 388.68 7.64 o 5 2 0 3338.53 3263.05 35.39 o 6 2 0 2490.43 2371.30 28.44 o 7 2 0 38.07 20.80 4.34 o 8 2 0 1.61 -3.70 5.67 o 9 2 0 267.04 233.33 13.81 o 10 2 0 445.95 362.13 26.50 o 11 2 0 0.32 -15.89 11.53 o 12 2 0 246.36 263.89 28.40 o 1 3 0 144.65 74.66 3.98 o 2 3 0 563.97 340.14 8.05 o 3 3 0 3119.90 2732.21 35.46 o 4 3 0 409.79 482.98 9.98 o 5 3 0 2053.28 2392.72 27.91 o 6 3 0 875.45 952.71 15.29 o 7 3 0 507.19 486.64 11.03 o 8 3 0 0.03 4.34 6.80 o 9 3 0 150.22 122.43 13.37 o 10 3 0 51.79 24.90 17.10 o 11 3 0 404.94 433.26 27.44 o 12 3 0 11.46 -12.09 14.40 o 0 4 0 14137.49 19596.30 1100.87 o 1 4 0 8460.12 9117.17 196.19 o 2 4 0 195.83 352.98 12.93 o 3 4 0 201.86 317.18 8.62 o 4 4 0 912.72 1245.88 20.67 o 5 4 0 775.14 1309.22 21.18 o 6 4 0 945.90 1165.13 17.67 o 7 4 0 3.49 1.34 3.84 o 8 4 0 801.26 764.67 19.81 o 9 4 0 313.21 343.20 17.70 o 10 4 0 98.62 61.15 12.75 o 11 4 0 234.14 229.52 35.64 o 12 4 0 15.60 23.82 16.40 o 1 5 0 2535.87 3069.91 95.52 o 2 5 0 819.31 566.30 11.79 o 3 5 0 467.75 306.25 8.98 o 4 5 0 185.12 141.45 13.81 o 5 5 0 242.78 205.47 8.02 o 6 5 0 886.77 1064.39 18.85 o 7 5 0 86.00 75.18 6.19 o 8 5 0 87.28 65.17 9.25 o 9 5 0 624.56 610.41 24.29 o 10 5 0 23.23 10.92 10.39 o 11 5 0 216.78 237.62 44.51 o 12 5 0 45.12 62.64 22.68 o 0 6 0 423.77 232.93 10.88 o 1 6 0 1990.11 1873.71 52.09 o 2 6 0 679.95 704.77 14.10 o 3 6 0 1653.00 1695.31 26.35 o 4 6 0 3298.01 3383.42 46.03 o 5 6 0 1696.17 1662.91 27.68 o 6 6 0 4.98 4.32 4.41 o 7 6 0 75.26 111.20 8.31 o 8 6 0 78.82 96.65 10.37 o 9 6 0 870.67 906.50 28.07 o 10 6 0 172.09 238.10 24.30 o 11 6 0 88.15 74.19 19.40 o 12 6 0 233.95 262.66 28.18 o 1 7 0 250.11 410.57 26.43 o 2 7 0 7235.26 6416.99 78.22 o 3 7 0 0.25 66.89 6.34 o 4 7 0 24.24 3.54 4.23 o 5 7 0 484.66 483.10 13.70 o 6 7 0 1091.80 1092.21 22.71 o 7 7 0 33.87 35.08 7.00 o 8 7 0 119.99 130.37 11.66 o 9 7 0 273.85 322.62 18.84 o 10 7 0 149.98 242.64 21.91 o 11 7 0 60.09 128.52 30.27 o 12 7 0 23.24 14.79 15.54 o 0 8 0 6997.67 9578.89 398.00 o 1 8 0 601.87 758.68 33.97 o 2 8 0 672.73 764.30 19.09 o 3 8 0 4.88 -4.05 3.91 o 4 8 0 143.41 183.13 9.68 o 5 8 0 300.36 392.39 13.02 o 6 8 0 15.80 30.02 5.75 o 7 8 0 602.41 539.66 14.79 o 8 8 0 5.15 -7.91 7.10 o 9 8 0 1187.90 1166.47 32.87 o 10 8 0 72.36 101.16 14.84 o 11 8 0 31.66 22.76 15.67 o 12 8 0 0.28 0.08 16.31 o 1 9 0 941.94 1013.76 27.05 o 2 9 0 2025.06 2010.80 34.73 o 3 9 0 5.33 66.20 6.94 o 4 9 0 461.40 372.60 12.74 o 5 9 0 48.06 64.22 8.05 o 6 9 0 4.23 -0.84 5.18 o 7 9 0 0.13 -6.57 5.68 o 8 9 0 353.82 317.87 18.54 o 9 9 0 4.40 -7.46 8.87 o 10 9 0 15.51 1.24 11.63 o 11 9 0 331.79 425.96 28.67 o 0 10 0 3678.33 4483.84 127.25 o 1 10 0 133.00 180.96 9.53 o 2 10 0 5.56 3.84 5.84 o 3 10 0 467.06 493.61 14.37 o 4 10 0 13.08 6.60 5.74 o 5 10 0 188.00 189.35 11.89 o 6 10 0 27.84 13.75 10.53 o 7 10 0 1.46 -7.61 5.08 o 8 10 0 36.63 21.96 9.32 o 9 10 0 162.10 187.96 17.35 o 10 10 0 94.80 78.17 19.54 o 11 10 0 20.79 27.86 23.41 o 1 11 0 207.73 177.63 11.03 o 2 11 0 362.06 468.94 21.50 o 3 11 0 1295.19 1198.95 27.22 o 4 11 0 305.81 242.68 12.26 o 5 11 0 175.44 226.24 12.69 o 6 11 0 57.99 14.59 9.71 o 7 11 0 459.66 538.72 18.36 o 8 11 0 14.96 9.36 10.23 o 9 11 0 1.35 -12.42 13.94 o 10 11 0 462.23 427.95 28.28 o 11 11 0 92.05 34.88 28.35 o 0 12 0 0.01 -8.39 6.64 o 1 12 0 526.39 541.04 18.80 o 2 12 0 275.99 270.16 16.32 o 3 12 0 581.24 520.18 23.52 o 4 12 0 69.89 71.99 9.39 o 5 12 0 3843.21 4029.88 59.88 o 6 12 0 120.55 118.37 12.21 o 7 12 0 100.00 115.45 12.30 o 8 12 0 209.39 156.48 33.32 o 9 12 0 244.70 252.53 25.76 o 10 12 0 102.29 116.84 21.41 o 1 13 0 287.20 271.86 14.67 o 2 13 0 823.25 766.08 42.05 o 3 13 0 176.28 167.10 19.36 o 4 13 0 73.64 107.30 11.37 o 5 13 0 538.07 554.60 19.28 o 6 13 0 32.33 7.37 8.31 o 7 13 0 218.74 239.94 19.38 o 8 13 0 0.12 -13.39 13.09 o 9 13 0 3.06 -4.42 22.77 o 10 13 0 118.43 164.67 25.07 o 0 14 0 1066.40 1178.32 38.22 o 1 14 0 3.11 -2.83 7.94 o 2 14 0 197.73 178.55 15.16 o 3 14 0 10.72 4.69 8.16 o 4 14 0 3523.09 3649.05 67.63 o 5 14 0 1614.78 1720.59 35.08 o 6 14 0 351.51 379.22 17.14 o 7 14 0 104.59 112.96 13.60 o 8 14 0 123.68 121.35 28.99 o 9 14 0 0.47 -7.24 18.66 o 10 14 0 63.87 24.94 31.19 o 1 15 0 14.62 13.91 9.41 o 2 15 0 173.61 212.19 21.78 o 3 15 0 189.75 187.90 16.25 o 4 15 0 42.18 41.46 14.50 o 5 15 0 234.14 240.16 19.61 o 6 15 0 468.10 493.10 23.44 o 7 15 0 40.52 15.78 9.85 o 8 15 0 17.35 -22.00 14.66 o 9 15 0 125.47 102.69 22.26 o 0 16 0 386.80 407.85 35.43 o 1 16 0 972.21 912.16 29.00 o 2 16 0 6.37 2.15 9.32 o 3 16 0 255.76 262.91 18.15 o 4 16 0 240.06 218.94 17.92 o 5 16 0 120.42 164.97 21.36 o 6 16 0 301.97 239.07 20.66 o 7 16 0 110.85 80.33 21.32 o 8 16 0 3.55 -8.78 21.58 o 1 17 0 30.06 75.67 17.32 o 2 17 0 60.06 54.35 15.96 o 3 17 0 49.71 37.66 11.91 o 4 17 0 9.30 -10.67 8.51 o 5 17 0 16.50 4.42 9.50 o 6 17 0 46.01 48.86 16.74 o 7 17 0 39.70 14.97 13.02 o 8 17 0 8.91 -6.16 26.46 o 0 18 0 227.88 156.52 28.72 o 1 18 0 162.12 114.14 18.95 o 2 18 0 0.22 -9.13 8.86 o 3 18 0 55.17 26.86 10.85 o 4 18 0 34.10 21.69 11.30 o 5 18 0 19.06 8.05 12.79 o 6 18 0 20.58 3.57 10.22 o 7 18 0 22.47 10.76 17.50 o 1 19 0 47.35 16.79 14.33 o 2 19 0 56.91 55.82 17.96 o 3 19 0 489.47 398.21 22.27 o 4 19 0 58.62 47.12 12.71 o 5 19 0 184.68 183.78 23.34 o 6 19 0 0.01 -0.08 14.61 o 0 20 0 248.26 238.71 36.52 o 1 20 0 124.70 134.29 21.25 o 2 20 0 45.95 15.58 16.76 o 3 20 0 15.17 13.76 16.01 o 4 20 0 398.42 477.73 24.23 o 5 20 0 15.60 17.03 12.22 o 1 21 0 66.39 61.70 18.84 o 2 21 0 140.59 145.41 41.49 o 3 21 0 182.37 161.85 42.47 o 4 21 0 1.17 11.48 15.59 o 0 22 0 2.71 -6.28 22.26 o 1 22 0 9.44 8.48 15.90 o -13 1 1 21.57 -2.74 16.46 o -12 1 1 4.40 20.78 14.79 o -11 1 1 2.13 7.01 12.55 o -10 1 1 989.43 1056.74 39.60 o -9 1 1 9.92 6.76 11.46 o -8 1 1 1011.36 956.04 16.65 o -7 1 1 588.26 565.10 11.56 o -6 1 1 1283.36 1137.26 16.43 o -5 1 1 9.21 45.72 4.13 o -4 1 1 1669.78 1276.04 18.70 o -3 1 1 8.93 92.60 5.37 o -2 1 1 12974.89 15619.29 255.36 o -1 1 1 273.71 317.34 12.68 o 0 1 1 1213.61 1914.80 47.74 o 1 1 1 7158.58 5645.18 64.55 o 2 1 1 1121.38 1862.00 25.78 o 3 1 1 238.98 296.30 8.84 o 4 1 1 1520.80 1304.75 22.08 o 5 1 1 1235.93 1800.47 29.24 o 6 1 1 268.98 200.35 10.36 o 7 1 1 247.44 206.28 12.19 o 8 1 1 50.42 56.56 8.96 o 9 1 1 0.77 -10.53 7.02 o 10 1 1 1.22 -6.19 8.31 o 11 1 1 74.07 114.02 33.96 o 12 1 1 145.39 118.55 23.41 o -13 2 1 0.30 -11.02 15.73 o -12 2 1 156.81 198.47 24.87 o -11 2 1 1.98 -7.04 12.58 o -10 2 1 759.85 751.51 33.09 o -9 2 1 1662.54 1643.20 47.88 o -8 2 1 887.02 909.90 16.23 o -7 2 1 1705.93 1747.55 23.44 o -6 2 1 0.02 -4.71 3.18 o -5 2 1 2939.92 3088.56 36.46 o -4 2 1 971.88 1031.03 14.80 o -3 2 1 8422.94 9168.13 129.71 o -2 2 1 132.53 123.54 12.10 o -1 2 1 823.96 1164.52 55.00 o 0 2 1 127.86 226.76 13.09 o 1 2 1 35396.38 39743.73 512.49 o 2 2 1 7278.54 8926.16 101.61 o 3 2 1 318.41 326.50 12.06 o 4 2 1 204.54 328.53 8.03 o 5 2 1 2962.78 3062.17 37.06 o 6 2 1 0.73 -6.82 4.90 o 7 2 1 0.38 -7.87 5.25 o 8 2 1 177.61 191.09 13.29 o 9 2 1 849.48 771.15 24.81 o 10 2 1 416.09 382.26 20.03 o 11 2 1 50.70 36.19 16.90 o 12 2 1 22.05 -8.71 14.89 o -13 3 1 6.21 4.63 19.60 o -12 3 1 69.46 109.88 20.75 o -11 3 1 304.31 357.37 26.43 o -10 3 1 100.80 119.71 32.53 o -9 3 1 179.13 173.69 14.48 o -8 3 1 501.49 533.76 12.38 o -7 3 1 1285.14 1466.81 21.05 o -6 3 1 866.40 932.71 16.06 o -5 3 1 373.62 255.36 7.53 o -4 3 1 389.69 227.47 7.16 o -3 3 1 1598.70 1197.58 19.51 o -2 3 1 19814.50 19742.81 555.55 o -1 3 1 52.26 37.26 4.03 o 0 3 1 2699.10 2199.90 38.25 o 1 3 1 36.40 19.43 3.74 o 2 3 1 57227.57 58886.09 644.15 o 3 3 1 2211.79 2695.99 32.15 o 4 3 1 55.32 32.92 4.24 o 5 3 1 886.81 758.73 14.25 o 6 3 1 1015.49 851.83 25.45 o 7 3 1 65.94 37.68 7.75 o 8 3 1 508.84 386.13 17.84 o 9 3 1 209.51 292.26 15.69 o 10 3 1 190.04 300.09 20.11 o 11 3 1 34.87 50.77 16.54 o 12 3 1 139.65 147.19 23.46 o -13 4 1 14.50 -28.24 19.45 o -12 4 1 2.27 -8.08 14.37 o -11 4 1 637.91 547.32 74.02 o -10 4 1 132.48 160.45 19.88 o -9 4 1 681.43 753.53 24.15 o -8 4 1 1.91 0.52 4.59 o -7 4 1 595.70 658.43 14.22 o -6 4 1 479.43 399.85 10.29 o -5 4 1 627.77 730.59 14.90 o -4 4 1 1031.91 892.24 15.90 o -3 4 1 236.29 243.03 7.26 o -2 4 1 211.04 71.68 6.27 o -1 4 1 2163.64 1543.34 59.38 o 0 4 1 19637.05 21337.29 471.57 o 1 4 1 4280.51 5143.69 157.63 o 2 4 1 263.29 205.41 7.46 o 3 4 1 5732.82 5344.84 58.42 o 4 4 1 2101.46 1940.07 26.31 o 5 4 1 24.72 5.35 4.01 o 6 4 1 28.51 22.10 6.35 o 7 4 1 608.09 668.21 18.37 o 8 4 1 181.93 220.16 13.99 o 9 4 1 547.65 603.84 21.53 o 10 4 1 106.97 111.11 15.68 o 11 4 1 93.26 163.66 22.92 o 12 4 1 13.52 2.36 16.65 o -13 5 1 11.06 7.49 16.29 o -12 5 1 10.46 -1.54 15.19 o -11 5 1 323.08 329.53 26.35 o -10 5 1 18.27 2.31 12.52 o -9 5 1 700.32 796.50 35.54 o -8 5 1 1577.77 1869.42 29.76 o -7 5 1 1282.76 1240.49 21.16 o -6 5 1 83.78 80.60 9.67 o -5 5 1 2699.76 2687.19 37.81 o -4 5 1 1371.38 1164.60 19.80 o -3 5 1 1133.76 1078.72 18.00 o -2 5 1 220.05 187.79 6.78 o -1 5 1 8100.08 8146.55 309.68 o 0 5 1 2570.58 2858.70 262.31 o 1 5 1 611.30 1074.37 94.37 o 2 5 1 239.43 163.52 5.38 o 3 5 1 488.70 524.14 11.31 o 4 5 1 752.81 863.40 15.50 o 5 5 1 939.92 1069.88 28.19 o 6 5 1 83.42 37.78 5.56 o 7 5 1 90.06 119.92 10.77 o 8 5 1 16.21 0.95 7.29 o 9 5 1 49.19 21.24 9.36 o 10 5 1 1.24 -11.87 9.72 o 11 5 1 159.18 155.84 44.75 o 12 5 1 16.92 20.09 17.33 o -12 6 1 4.89 -4.46 14.78 o -11 6 1 12.21 21.49 14.00 o -10 6 1 3.07 9.44 12.14 o -9 6 1 764.65 852.33 26.24 o -8 6 1 1184.41 1185.77 22.67 o -7 6 1 93.22 88.83 8.44 o -6 6 1 670.50 650.27 15.73 o -5 6 1 132.02 131.09 8.22 o -4 6 1 723.13 710.76 15.16 o -3 6 1 796.72 835.36 15.72 o -2 6 1 83.63 15.06 3.93 o -1 6 1 2958.04 2176.12 63.14 o 0 6 1 41.45 28.39 5.23 o 1 6 1 294.03 337.25 32.14 o 2 6 1 1.00 2.47 2.63 o 3 6 1 5.76 38.12 4.62 o 4 6 1 1481.97 1380.02 21.38 o 5 6 1 1246.96 1117.88 19.46 o 6 6 1 5.25 1.31 4.67 o 7 6 1 30.00 10.10 8.24 o 8 6 1 29.88 9.53 8.61 o 9 6 1 77.43 87.13 11.39 o 10 6 1 35.95 11.18 11.58 o 11 6 1 38.95 46.31 17.54 o -12 7 1 0.05 -12.17 13.57 o -11 7 1 3.33 -4.94 13.66 o -10 7 1 2.47 -4.50 11.73 o -9 7 1 127.54 160.61 16.46 o -8 7 1 0.10 -8.62 5.75 o -7 7 1 764.07 692.73 17.71 o -6 7 1 92.18 93.59 9.67 o -5 7 1 42.55 75.55 7.10 o -4 7 1 2.02 -3.29 3.76 o -3 7 1 718.43 800.36 16.01 o -2 7 1 3229.78 3777.63 110.95 o -1 7 1 5367.13 5918.11 183.95 o 0 7 1 1486.26 1685.04 104.20 o 1 7 1 692.70 678.82 65.88 o 2 7 1 2492.73 2819.02 34.59 o 3 7 1 650.29 673.10 13.40 o 4 7 1 52.52 51.40 5.92 o 5 7 1 331.43 293.27 10.05 o 6 7 1 133.56 151.80 9.34 o 7 7 1 0.12 -3.60 6.51 o 8 7 1 118.16 164.09 13.27 o 9 7 1 3.57 -3.69 8.24 o 10 7 1 251.06 258.25 20.29 o 11 7 1 16.91 9.74 15.25 o -12 8 1 205.13 274.19 34.39 o -11 8 1 80.95 154.37 21.47 o -10 8 1 36.03 9.00 12.35 o -9 8 1 160.74 126.49 14.42 o -8 8 1 946.42 955.51 26.92 o -7 8 1 26.70 12.24 6.37 o -6 8 1 0.68 -7.52 5.01 o -5 8 1 3.02 3.43 4.69 o -4 8 1 4.73 17.98 4.94 o -3 8 1 131.54 117.58 7.45 o -2 8 1 1675.11 1239.02 20.90 o -1 8 1 2450.86 2093.26 66.94 o 0 8 1 170.70 210.27 15.40 o 1 8 1 45.78 53.42 7.40 o 2 8 1 563.14 468.15 13.15 o 3 8 1 316.98 371.44 10.10 o 4 8 1 7.45 40.26 7.40 o 5 8 1 78.68 41.06 6.07 o 6 8 1 0.03 -5.85 4.99 o 7 8 1 23.90 10.98 7.73 o 8 8 1 364.25 334.50 15.68 o 9 8 1 39.58 48.58 10.70 o 10 8 1 12.04 3.71 10.78 o 11 8 1 117.72 101.93 21.12 o -12 9 1 31.65 15.06 17.33 o -11 9 1 428.62 447.47 35.55 o -10 9 1 148.38 185.56 35.97 o -9 9 1 199.94 217.43 17.41 o -8 9 1 19.79 2.86 8.73 o -7 9 1 1408.27 1420.65 28.20 o -6 9 1 21.96 13.65 6.48 o -5 9 1 229.51 231.74 10.62 o -4 9 1 213.24 222.99 9.71 o -3 9 1 62.19 53.04 6.64 o -2 9 1 193.58 180.03 7.96 o -1 9 1 1784.88 1605.77 42.52 o 0 9 1 16.59 17.46 6.29 o 1 9 1 590.48 726.36 91.82 o 2 9 1 134.12 167.77 8.62 o 3 9 1 2393.51 2555.54 33.79 o 4 9 1 96.80 111.64 7.66 o 5 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