#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2200367.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_2200367_Fobs loop_ _publ_author_name 'Choi, Ki-Young' 'Lee, Han-Hyoung' 'Smyth, Douglas R.' 'Suh, Il-Hwan' 'Tiekink, Edward R. T.' _publ_section_title ; 4,11-Bis(acetamido)-7,14-dimethyl-4,11-diaza-1,8-diazoniacyclotetradecane diperchlorate dihydrate ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o480 _journal_page_last o482 _journal_volume 57 _journal_year 2001 _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 90.250 _cell_angle_gamma 90.000 _cell_length_a 16.5759 _cell_length_b 10.8775 _cell_length_c 14.3136 _exptl_crystal_F_000 1232.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file ya6022Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' xs171 [Suh4]' _shelx_refln_list_code 4 _shelx_f_calc_maximum 275.44 _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 4 0 0 18200.78 17035.26 367.40 o 6 0 0 171.97 178.44 32.10 o 8 0 0 2166.29 2362.25 141.59 o 10 0 0 1482.87 1404.82 80.56 o 12 0 0 1418.60 1335.49 85.28 o 14 0 0 1745.73 1667.98 102.86 o 16 0 0 3.46 186.67 128.24 o 18 0 0 2092.51 2013.81 124.66 o 20 0 0 1727.77 1768.23 134.75 o 3 1 0 7034.95 6463.65 98.33 o 5 1 0 3149.78 3041.53 95.91 o 7 1 0 472.09 228.66 37.68 o 9 1 0 87.99 126.94 98.46 o 11 1 0 1852.08 1674.81 100.90 o 13 1 0 3540.84 3334.33 165.35 o 15 1 0 27.79 160.63 121.73 o 17 1 0 1261.00 1248.91 99.11 o 19 1 0 45.53 39.87 161.28 o 21 1 0 167.24 131.99 214.01 o 0 2 0 31191.18 31090.22 268.20 o 2 2 0 40799.33 40567.06 578.72 o 4 2 0 47542.04 47359.70 873.53 o 6 2 0 208.08 257.88 59.24 o 8 2 0 3773.41 3525.72 177.88 o 10 2 0 119.19 -9.60 117.34 o 12 2 0 245.12 321.42 71.12 o 14 2 0 218.23 200.01 144.84 o 16 2 0 38.39 245.09 133.94 o 18 2 0 1874.76 2036.27 123.36 o 20 2 0 38.39 66.89 185.53 o 1 3 0 31634.54 31489.04 281.22 o 3 3 0 570.92 415.55 32.39 o 5 3 0 3099.17 3471.30 113.67 o 7 3 0 4347.68 4074.64 255.27 o 9 3 0 1.51 -10.74 103.67 o 11 3 0 1322.59 1523.78 98.14 o 13 3 0 4338.86 3702.95 192.20 o 15 3 0 2926.78 2573.17 139.64 o 17 3 0 1126.91 1159.72 109.04 o 19 3 0 417.14 590.77 101.88 o 21 3 0 488.38 3.91 277.81 o 0 4 0 11464.56 13285.55 259.42 o 2 4 0 1675.35 1732.10 61.39 o 4 4 0 5302.31 5475.17 137.00 o 6 4 0 2.13 -41.71 67.66 o 8 4 0 1684.92 1623.87 106.44 o 10 4 0 307.27 481.24 71.28 o 12 4 0 234.63 33.20 150.05 o 14 4 0 102.86 282.04 153.14 o 16 4 0 363.10 305.31 191.88 o 18 4 0 17.58 220.68 150.05 o 20 4 0 12.81 118.15 204.57 o 1 5 0 111.92 40.05 67.78 o 3 5 0 91.25 9.55 65.48 o 5 5 0 1002.71 893.33 42.35 o 7 5 0 2641.39 2335.88 127.27 o 9 5 0 845.80 795.34 78.44 o 11 5 0 4675.20 4424.88 271.78 o 13 5 0 648.38 595.65 83.81 o 15 5 0 849.11 671.81 102.86 o 17 5 0 916.55 832.61 103.67 o 19 5 0 482.24 568.96 106.60 o 0 6 0 1005.80 1139.87 71.77 o 2 6 0 7019.73 7618.18 204.65 o 4 6 0 326.71 277.64 40.50 o 6 6 0 1.21 107.81 72.20 o 8 6 0 115.36 159.65 131.66 o 10 6 0 1370.29 1458.69 97.65 o 12 6 0 0.47 249.65 138.50 o 14 6 0 486.11 336.88 190.57 o 16 6 0 51.93 -38.73 167.63 o 18 6 0 201.38 343.88 98.30 o 1 7 0 2057.51 2099.11 85.96 o 3 7 0 245.11 95.16 91.27 o 5 7 0 185.31 150.32 98.31 o 7 7 0 2015.61 1918.28 116.69 o 9 7 0 226.01 223.61 76.49 o 11 7 0 38.94 202.13 142.89 o 13 7 0 93.22 256.97 155.10 o 15 7 0 335.75 274.23 186.83 o 17 7 0 13.29 133.78 172.18 o 0 8 0 45.28 173.16 127.92 o 2 8 0 8.57 119.13 90.38 o 4 8 0 443.12 508.94 53.38 o 6 8 0 1629.00 1669.06 69.08 o 8 8 0 49.15 121.57 130.68 o 10 8 0 1361.33 1351.76 101.39 o 12 8 0 782.29 822.35 96.51 o 14 8 0 44.04 -198.87 198.87 o 16 8 0 6.72 62.98 189.92 o 1 9 0 54.07 -94.75 108.66 o 3 9 0 517.93 446.19 55.48 o 5 9 0 1.43 46.79 95.21 o 7 9 0 12.18 9.76 143.22 o 9 9 0 38.46 199.36 160.47 o 11 9 0 22.20 -1.95 157.70 o 13 9 0 357.02 479.12 93.09 o 15 9 0 115.63 -206.20 213.03 o 0 10 0 1536.06 1404.49 102.69 o 2 10 0 3964.62 3796.08 148.92 o 4 10 0 250.59 212.55 111.88 o 6 10 0 297.52 288.19 87.72 o 8 10 0 114.79 116.53 172.84 o 10 10 0 134.41 107.41 166.49 o 12 10 0 7.04 -62.66 180.16 o 14 10 0 5.18 97.65 200.67 o 1 11 0 6.83 39.41 109.07 o 3 11 0 0.36 50.65 102.38 o 5 11 0 372.06 328.63 127.27 o 7 11 0 3.66 -204.08 204.08 o 9 11 0 5.22 -178.21 192.20 o 11 11 0 7.59 -80.56 182.11 o 13 11 0 236.27 514.93 104.16 o 0 12 0 287.70 -98.95 225.73 o 2 12 0 270.15 178.36 152.25 o 4 12 0 1035.80 1197.20 79.23 o 6 12 0 101.70 232.85 102.72 o 8 12 0 112.37 127.10 177.56 o 10 12 0 14.20 238.10 180.32 o 1 13 0 259.01 98.57 145.63 o 3 13 0 241.25 316.50 69.73 o 5 13 0 83.97 242.78 137.66 o 7 13 0 546.61 463.01 240.05 o 0 14 0 3189.43 3333.02 194.48 o 2 14 0 0.52 99.12 135.31 o -21 1 1 270.33 138.33 227.68 o -19 1 1 0.79 124.99 184.07 o -17 1 1 0.01 -118.32 166.00 o -15 1 1 834.59 848.07 83.98 o -13 1 1 4568.85 4597.23 261.04 o -11 1 1 3516.17 4210.38 229.96 o -9 1 1 2833.85 3135.45 179.18 o -7 1 1 4559.30 5186.52 130.73 o -5 1 1 63.76 77.96 57.08 o -3 1 1 2324.73 2332.12 71.17 o 3 1 1 829.53 728.60 31.59 o 5 1 1 7129.00 7068.29 129.55 o 7 1 1 23.94 32.36 66.21 o 9 1 1 1899.80 2162.72 109.20 o 11 1 1 0.21 -13.02 114.74 o 13 1 1 423.98 433.72 79.09 o 15 1 1 120.66 82.84 143.22 o 17 1 1 92.03 233.70 137.03 o 19 1 1 193.62 226.70 86.26 o 21 1 1 422.98 298.96 228.33 o -20 2 1 1.05 48.82 185.04 o -18 2 1 476.36 458.78 99.44 o -16 2 1 364.65 523.23 83.98 o -14 2 1 3.44 8.46 134.26 o -12 2 1 10440.68 10724.43 359.02 o -10 2 1 2088.74 2358.67 124.34 o -8 2 1 222.36 208.97 52.24 o -6 2 1 98.66 32.20 124.83 o -4 2 1 11428.74 10976.54 156.04 o -2 2 1 424.37 558.03 27.72 o 0 2 1 1105.98 1200.02 48.42 o 2 2 1 6457.66 6496.50 103.91 o 4 2 1 491.89 467.74 33.70 o 6 2 1 4093.78 4467.51 124.59 o 8 2 1 1323.54 1300.69 55.06 o 10 2 1 283.43 294.73 59.73 o 12 2 1 155.72 137.19 131.99 o 14 2 1 1392.69 1502.14 99.60 o 16 2 1 1497.88 1505.39 99.27 o 18 2 1 198.15 220.03 188.13 o 20 2 1 201.75 182.27 204.57 o -21 3 1 9.44 220.36 195.95 o -19 3 1 18.70 -115.39 179.83 o -17 3 1 600.47 395.96 211.41 o -15 3 1 162.93 46.38 164.54 o -13 3 1 85.43 163.40 146.31 o -11 3 1 74.73 76.49 135.24 o -9 3 1 4396.46 3963.50 226.54 o -7 3 1 4285.44 5002.20 142.86 o -5 3 1 226.98 190.03 44.52 o -3 3 1 1169.37 1172.49 44.38 o -1 3 1 15522.38 14983.07 169.97 o 1 3 1 950.60 917.40 50.21 o 3 3 1 2583.57 2481.92 88.83 o 5 3 1 9587.23 9500.12 168.59 o 7 3 1 1235.38 1435.04 58.26 o 9 3 1 2835.75 3150.59 203.92 o 11 3 1 335.27 409.30 69.00 o 13 3 1 0.14 -97.48 148.26 o 15 3 1 1612.10 1741.38 103.51 o 17 3 1 72.92 160.63 166.49 o 19 3 1 515.74 162.75 210.10 o 21 3 1 301.36 -12.53 221.98 o -20 4 1 87.59 -130.20 232.89 o -18 4 1 1010.87 932.69 113.76 o -16 4 1 603.96 358.37 213.36 o -14 4 1 3801.78 3113.64 192.20 o -12 4 1 1628.03 1610.69 96.18 o -10 4 1 110.34 108.88 139.47 o -8 4 1 28.68 13.51 113.76 o -6 4 1 638.61 597.41 38.41 o -4 4 1 7894.92 7389.91 157.02 o -2 4 1 2279.68 2625.06 103.06 o 0 4 1 35940.29 36452.44 294.65 o 2 4 1 2233.80 2427.70 188.62 o 4 4 1 6542.04 7006.55 288.87 o 6 4 1 555.48 570.89 33.14 o 8 4 1 4572.78 4432.58 219.38 o 10 4 1 146.63 153.96 140.94 o 12 4 1 49.24 -51.59 147.77 o 14 4 1 903.48 911.54 91.79 o 16 4 1 1214.06 1248.09 111.32 o 18 4 1 304.51 382.61 220.19 o 20 4 1 341.41 328.42 193.67 o -19 5 1 3.73 12.69 163.56 o -17 5 1 18.66 -32.55 121.08 o -15 5 1 19.46 20.18 176.58 o -13 5 1 165.33 171.21 142.89 o -11 5 1 1152.77 1124.73 92.93 o -9 5 1 6.23 207.50 122.38 o -7 5 1 469.98 600.53 66.73 o -5 5 1 12078.89 12696.16 429.81 o -3 5 1 635.74 627.06 40.73 o -1 5 1 22914.71 23418.71 854.66 o 1 5 1 37.69 -22.64 92.76 o 3 5 1 5059.95 4704.14 109.29 o 5 5 1 0.21 -12.39 63.41 o 7 5 1 1752.88 1885.38 86.12 o 9 5 1 11.89 146.80 129.22 o 11 5 1 970.29 1170.46 87.07 o 13 5 1 440.52 315.89 166.16 o 15 5 1 558.97 189.44 183.25 o 17 5 1 2971.63 3220.73 203.76 o 19 5 1 221.92 243.79 139.64 o -18 6 1 914.81 1132.54 115.06 o -16 6 1 94.08 273.57 171.37 o -14 6 1 3121.99 2958.06 192.20 o -12 6 1 43.83 110.18 140.45 o -10 6 1 885.13 823.98 86.74 o -8 6 1 3146.48 3502.77 163.72 o -6 6 1 8.07 -83.62 83.62 o -4 6 1 1929.38 1918.25 79.69 o -2 6 1 387.30 392.29 68.03 o 0 6 1 2615.20 2845.71 123.92 o 2 6 1 28.24 44.70 50.97 o 4 6 1 9780.50 9806.31 432.95 o 6 6 1 1787.63 1466.90 69.06 o 8 6 1 23.13 145.33 89.84 o 10 6 1 2066.72 2157.68 119.94 o 12 6 1 1576.92 1497.42 99.93 o 14 6 1 420.77 376.10 92.93 o 16 6 1 137.23 -70.14 216.94 o 18 6 1 346.58 236.14 105.46 o -17 7 1 300.11 393.52 98.46 o -15 7 1 279.58 381.64 196.60 o -13 7 1 545.85 529.41 95.04 o -11 7 1 350.50 306.45 81.21 o -9 7 1 1008.81 917.40 83.00 o -7 7 1 4712.82 4897.50 262.67 o -5 7 1 5039.09 4949.46 183.07 o -3 7 1 34.36 12.55 91.29 o -1 7 1 25760.02 25636.94 342.65 o 1 7 1 1354.53 1281.43 47.54 o 3 7 1 12768.12 12472.20 230.44 o 5 7 1 69.36 176.99 74.11 o 7 7 1 7958.28 7669.37 309.70 o 9 7 1 513.92 621.85 82.02 o 11 7 1 329.86 345.02 83.16 o 13 7 1 1917.59 1989.07 124.66 o 15 7 1 1092.05 892.01 109.85 o 17 7 1 95.13 125.80 136.22 o -16 8 1 103.72 -213.03 213.03 o -14 8 1 405.20 497.84 91.63 o -12 8 1 890.53 971.75 97.97 o -10 8 1 1619.38 1493.19 109.20 o -8 8 1 4495.47 4653.54 291.80 o -6 8 1 59.95 -142.08 142.08 o -4 8 1 24.45 -28.49 96.66 o -2 8 1 1.72 121.12 90.42 o 0 8 1 5.32 -53.28 142.73 o 2 8 1 2800.38 3182.32 125.75 o 4 8 1 6784.13 6296.11 209.99 o 6 8 1 2548.85 2416.33 170.64 o 8 8 1 1052.81 1030.99 91.30 o 10 8 1 2838.93 3088.26 181.30 o 12 8 1 2180.96 1857.25 118.64 o 14 8 1 91.55 170.23 179.51 o 16 8 1 161.21 337.05 197.25 o -15 9 1 1204.51 1361.53 130.85 o -13 9 1 997.41 944.09 110.34 o -11 9 1 4.91 -81.21 175.28 o -9 9 1 268.91 271.62 159.82 o -7 9 1 3325.45 3381.85 186.34 o -5 9 1 2901.73 3086.25 122.37 o -3 9 1 2316.20 2223.19 90.02 o -1 9 1 2320.15 2238.06 88.85 o 1 9 1 8.78 -103.72 103.72 o 3 9 1 7956.72 7996.52 244.32 o 5 9 1 4.75 83.57 100.69 o 7 9 1 2408.36 2490.65 160.30 o 9 9 1 247.47 77.30 155.75 o 11 9 1 4103.27 4007.12 223.12 o 13 9 1 83.07 257.46 203.92 o 15 9 1 288.72 543.24 94.88 o -14 10 1 1037.60 931.07 121.25 o -12 10 1 638.10 862.55 105.46 o -10 10 1 1561.31 1567.73 118.15 o -8 10 1 38.38 -39.06 161.93 o -6 10 1 254.32 236.97 72.21 o -4 10 1 442.26 512.45 56.70 o -2 10 1 392.86 276.69 261.21 o 0 10 1 3630.92 3529.93 134.79 o 2 10 1 327.71 255.70 97.48 o 4 10 1 69.40 68.49 99.17 o 6 10 1 5013.17 4906.51 294.57 o 8 10 1 1107.05 1084.86 104.65 o 10 10 1 285.26 266.74 189.60 o 12 10 1 149.92 244.93 92.93 o 14 10 1 285.13 53.38 225.08 o -13 11 1 593.06 813.56 115.22 o -11 11 1 1346.28 1391.80 121.57 o -9 11 1 170.30 71.28 203.27 o -7 11 1 782.80 676.70 105.78 o -5 11 1 18.46 43.85 117.85 o -3 11 1 2.83 79.05 107.97 o -1 11 1 1002.54 915.25 122.71 o 1 11 1 206.14 181.01 70.61 o 3 11 1 1843.89 1963.13 87.67 o 5 11 1 72.31 78.43 82.49 o 7 11 1 250.73 274.71 179.02 o 9 11 1 156.64 -55.33 208.31 o 11 11 1 454.70 508.58 106.27 o 13 11 1 296.84 163.88 204.90 o -10 12 1 0.24 117.83 203.92 o -8 12 1 190.46 280.08 89.35 o -6 12 1 156.89 312.68 128.99 o -4 12 1 765.18 979.10 74.68 o -2 12 1 43.03 -18.48 116.85 o 0 12 1 303.95 76.16 226.13 o 2 12 1 451.22 459.73 135.81 o 4 12 1 712.90 575.30 82.11 o 6 12 1 0.42 23.31 274.71 o 8 12 1 155.79 246.56 190.41 o 10 12 1 1379.35 1301.15 133.29 o -7 13 1 33.67 -110.99 195.29 o -5 13 1 117.40 148.12 138.49 o -3 13 1 51.92 104.22 132.64 o -1 13 1 290.10 32.83 138.13 o 1 13 1 61.10 190.89 116.00 o 3 13 1 2.01 162.46 127.14 o 5 13 1 169.19 236.69 106.62 o 7 13 1 514.70 375.13 211.24 o -2 14 1 4.25 -28.26 145.57 o 0 14 1 1.09 65.08 184.47 o 2 14 1 607.63 697.58 154.77 o -20 0 2 843.92 993.72 108.71 o -18 0 2 1226.38 1293.34 110.67 o -16 0 2 1.00 145.82 132.64 o -14 0 2 1720.21 1883.94 113.76 o -12 0 2 2566.49 2359.97 134.75 o -10 0 2 4995.33 4989.94 222.64 o -8 0 2 46.82 89.67 91.95 o -6 0 2 5915.65 5836.17 205.38 o -4 0 2 75867.70 73898.32 868.08 o -2 0 2 13439.93 12624.59 336.56 o 2 0 2 39279.35 39325.40 1321.33 o 4 0 2 6145.00 5890.63 112.89 o 6 0 2 53696.18 55689.82 763.44 o 8 0 2 60462.93 65480.59 652.93 o 10 0 2 28.83 -101.55 101.55 o 12 0 2 414.36 300.10 67.05 o 14 0 2 2596.29 2373.64 146.15 o 16 0 2 3821.64 3494.14 188.30 o 18 0 2 43.04 -9.76 186.51 o 20 0 2 0.37 288.55 166.98 o -21 1 2 22.95 216.45 166.81 o -19 1 2 41.39 26.53 155.91 o -17 1 2 84.71 -54.85 179.18 o -15 1 2 5479.67 5247.56 307.75 o -13 1 2 2912.93 2966.03 164.05 o -11 1 2 288.28 227.68 133.61 o -9 1 2 1180.65 1216.36 79.42 o -7 1 2 2690.54 2651.25 107.77 o -5 1 2 3633.16 2775.21 97.93 o -3 1 2 9439.13 8857.28 152.49 o -1 1 2 63971.15 62391.84 1665.37 o 1 1 2 6061.00 5767.83 176.90 o 3 1 2 44986.09 44209.18 1149.23 o 5 1 2 6370.01 6210.96 376.27 o 7 1 2 4538.70 5414.50 259.17 o 9 1 2 2209.89 2328.07 109.04 o 11 1 2 74.89 -111.16 126.62 o 13 1 2 2205.69 1971.99 115.87 o 15 1 2 1521.57 1474.15 104.48 o 17 1 2 1138.35 1127.99 104.81 o 19 1 2 590.48 729.91 102.04 o 21 1 2 664.33 881.59 105.46 o -20 2 2 0.63 -186.99 186.99 o -18 2 2 119.77 10.74 185.69 o -16 2 2 883.00 1116.27 94.88 o -14 2 2 2947.01 2723.71 170.56 o -12 2 2 868.99 1110.74 80.40 o -10 2 2 645.97 696.39 68.68 o -8 2 2 6952.91 7110.18 238.26 o -6 2 2 150.98 112.81 69.95 o -4 2 2 4861.34 4841.04 199.44 o -2 2 2 53126.00 51348.48 291.66 o 0 2 2 19063.17 18662.48 214.91 o 2 2 2 12747.52 12318.61 147.99 o 4 2 2 8506.61 8102.63 195.13 o 6 2 2 2860.56 2393.17 99.02 o 8 2 2 4.22 4.31 65.89 o 10 2 2 11532.82 11683.49 334.60 o 12 2 2 148.10 2.28 151.03 o 14 2 2 1910.43 1747.72 103.99 o 16 2 2 1399.96 1281.62 104.65 o 18 2 2 67.97 24.74 170.39 o 20 2 2 179.36 79.91 213.85 o -19 3 2 1887.34 1879.71 137.36 o -17 3 2 102.82 265.44 156.72 o -15 3 2 578.73 333.14 202.94 o -13 3 2 818.80 939.53 84.46 o -11 3 2 1768.20 1726.73 105.30 o -9 3 2 392.48 397.26 63.15 o -7 3 2 315.95 274.96 34.79 o -5 3 2 1376.58 1139.44 48.79 o -3 3 2 583.11 421.59 36.02 o -1 3 2 661.98 391.42 51.43 o 1 3 2 150.48 90.34 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