#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/07/2200750.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_2200750_Fobs loop_ _publ_author_name 'Flippen-Anderson, Judith L.' 'Axenrod, Theodore' 'Qi, Lida' 'Gilardi, Richard D.' _publ_section_title ; 1,5-Di-tert-butyl-3-hydroxy-7-methylene-1-azonia-5-azacyclooctane iodide ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1147 _journal_page_last o1148 _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 110.323 _cell_angle_gamma 90.000 _cell_length_a 26.8737 _cell_length_b 14.6191 _cell_length_c 10.1557 _exptl_crystal_F_000 1568.00 _reflns_d_resolution_high 0.8001 _[local]_cod_data_source_file om6066Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' thax11z in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 502.57 _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 21711.20 20444.35 210.47 o 4 0 0 252575.89 262133.64 16440.39 o 6 0 0 217247.27 210896.73 1531.70 o 8 0 0 72743.45 74092.78 558.14 o 10 0 0 64617.27 61894.52 428.63 o 12 0 0 3609.73 3987.28 106.97 o 14 0 0 27229.25 25006.18 1297.21 o 16 0 0 8540.83 8610.13 180.71 o 18 0 0 16680.14 15868.69 278.21 o 20 0 0 10020.29 9102.89 214.06 o 22 0 0 1677.37 1647.96 109.40 o 24 0 0 7380.67 6886.79 206.99 o 26 0 0 284.75 415.40 90.71 o 28 0 0 1212.04 1510.97 189.04 o 30 0 0 143.86 280.28 147.23 o 1 1 0 279.90 303.86 13.30 o 3 1 0 1072.07 1234.94 23.38 o 5 1 0 35467.84 37390.32 425.00 o 7 1 0 1482.10 1515.53 64.75 o 9 1 0 111.47 201.29 22.38 o 11 1 0 5132.62 5283.97 83.70 o 13 1 0 5603.33 5890.30 95.84 o 15 1 0 2990.58 3000.96 77.06 o 17 1 0 2.99 27.50 30.31 o 19 1 0 1438.51 1363.08 65.49 o 21 1 0 1296.64 1237.81 68.08 o 23 1 0 56.20 95.80 48.18 o 25 1 0 271.64 408.97 61.47 o 27 1 0 56.47 101.17 77.52 o 29 1 0 269.69 364.11 91.92 o 31 1 0 20.29 103.88 98.94 o 0 2 0 125925.63 136979.77 800.41 o 2 2 0 18392.99 18929.79 233.70 o 4 2 0 72197.27 78395.96 271.01 o 6 2 0 88268.98 90179.69 1139.68 o 8 2 0 3777.64 3852.40 63.19 o 10 2 0 34198.73 34632.93 410.68 o 12 2 0 1759.39 1935.07 67.77 o 14 2 0 20725.81 19583.90 271.71 o 16 2 0 1638.71 1820.89 64.90 o 18 2 0 8036.35 7903.84 131.19 o 20 2 0 5486.89 4941.97 111.64 o 22 2 0 1045.08 1136.94 67.06 o 24 2 0 3762.79 3430.94 103.44 o 26 2 0 5.20 105.06 64.52 o 28 2 0 865.03 1100.68 133.75 o 30 2 0 196.76 318.91 103.22 o 1 3 0 12959.57 12657.21 266.80 o 3 3 0 5352.12 5516.06 65.00 o 5 3 0 55548.56 59108.95 323.33 o 7 3 0 287.34 362.11 19.28 o 9 3 0 39503.32 41620.64 292.51 o 11 3 0 26733.01 28045.10 463.71 o 13 3 0 14765.58 14895.20 325.69 o 15 3 0 17919.08 17520.57 182.60 o 17 3 0 32.21 75.33 31.65 o 19 3 0 8416.88 7847.81 136.62 o 21 3 0 988.88 1088.55 66.96 o 23 3 0 1054.07 1193.85 73.06 o 25 3 0 2032.03 1803.85 85.99 o 27 3 0 232.17 291.45 114.39 o 29 3 0 910.68 1067.39 131.34 o 31 3 0 38.19 278.52 112.50 o 0 4 0 18090.64 17396.58 292.03 o 2 4 0 2867.35 3057.85 84.10 o 4 4 0 1094.92 1045.07 36.47 o 6 4 0 6295.41 7564.46 81.27 o 8 4 0 5166.12 5948.64 95.08 o 10 4 0 2607.78 2953.44 104.25 o 12 4 0 40.17 75.21 18.76 o 14 4 0 1596.71 1737.90 81.41 o 16 4 0 4.29 0.05 31.86 o 18 4 0 1367.47 1420.50 70.83 o 20 4 0 16.22 63.55 46.29 o 22 4 0 19.02 68.59 45.20 o 24 4 0 157.54 264.40 58.61 o 26 4 0 24.17 -20.91 140.83 o 28 4 0 100.99 193.21 102.47 o 30 4 0 17.90 244.00 106.53 o 1 5 0 70789.55 72037.64 680.71 o 3 5 0 11089.96 11332.32 110.18 o 5 5 0 86204.97 86454.10 834.58 o 7 5 0 37.67 91.18 20.94 o 9 5 0 54854.38 53710.20 280.28 o 11 5 0 23918.83 23453.62 198.73 o 13 5 0 13587.10 13364.76 156.93 o 15 5 0 16037.75 16059.37 183.19 o 17 5 0 173.85 157.23 39.15 o 19 5 0 10859.22 9779.14 159.45 o 21 5 0 290.53 348.63 70.43 o 23 5 0 3981.31 3621.03 139.12 o 25 5 0 1233.66 1323.90 94.74 o 27 5 0 89.61 195.28 90.41 o 29 5 0 685.95 885.41 143.08 o 0 6 0 120.98 370.26 39.20 o 2 6 0 8311.60 8924.64 105.34 o 4 6 0 28.09 29.47 18.63 o 6 6 0 4924.72 4412.97 79.98 o 8 6 0 1154.47 1146.96 47.56 o 10 6 0 4316.56 3784.51 74.34 o 12 6 0 701.19 802.01 50.10 o 14 6 0 2914.55 2659.05 78.51 o 16 6 0 1643.82 1725.03 71.43 o 18 6 0 1886.70 1789.66 74.14 o 20 6 0 970.33 1203.50 74.41 o 22 6 0 47.40 107.27 49.96 o 24 6 0 699.19 928.92 75.31 o 26 6 0 8.48 138.01 84.65 o 28 6 0 218.13 510.85 135.48 o 1 7 0 53784.33 55877.38 769.50 o 3 7 0 12130.52 11251.16 258.26 o 5 7 0 40678.59 41905.75 858.02 o 7 7 0 2084.12 2624.16 70.31 o 9 7 0 22990.09 24217.08 274.11 o 11 7 0 2535.62 2410.78 66.61 o 13 7 0 4865.12 4910.68 96.11 o 15 7 0 9513.86 9549.44 149.34 o 17 7 0 586.05 568.65 55.27 o 19 7 0 7952.89 7337.88 142.65 o 21 7 0 429.98 460.02 55.55 o 23 7 0 1761.00 1558.86 101.01 o 25 7 0 500.47 677.20 96.01 o 27 7 0 305.49 360.28 91.88 o 29 7 0 196.59 231.45 100.66 o 0 8 0 3627.13 2983.58 151.03 o 2 8 0 1777.60 1710.94 62.16 o 4 8 0 12043.32 11344.09 138.07 o 6 8 0 5902.59 6005.54 103.99 o 8 8 0 7796.13 7436.19 119.51 o 10 8 0 13919.80 13416.16 147.91 o 12 8 0 312.91 312.86 37.40 o 14 8 0 16972.10 16526.48 194.46 o 16 8 0 960.86 1155.76 69.54 o 18 8 0 2595.21 2484.47 92.58 o 20 8 0 1793.98 1574.49 81.48 o 22 8 0 62.90 116.13 62.90 o 24 8 0 1139.30 1239.98 120.04 o 26 8 0 0.69 57.44 86.30 o 28 8 0 383.80 291.64 217.73 o 1 9 0 1017.28 1291.67 58.10 o 3 9 0 964.09 1001.52 56.44 o 5 9 0 4959.19 5287.72 102.59 o 7 9 0 142.96 152.04 33.63 o 9 9 0 1813.03 1907.24 73.93 o 11 9 0 493.19 657.88 48.74 o 13 9 0 672.39 663.73 48.95 o 15 9 0 1489.67 1392.36 74.25 o 17 9 0 278.12 304.15 51.79 o 19 9 0 228.28 135.75 54.65 o 21 9 0 131.60 187.05 59.49 o 23 9 0 258.25 509.47 97.90 o 25 9 0 18.67 161.11 144.63 o 27 9 0 22.68 62.28 240.88 o 0 10 0 28525.08 27896.78 751.85 o 2 10 0 905.41 1069.44 59.68 o 4 10 0 23169.21 22156.38 218.85 o 6 10 0 5284.95 5015.48 130.15 o 8 10 0 12838.71 12278.58 211.43 o 10 10 0 21050.74 20178.00 223.16 o 12 10 0 620.04 637.68 52.51 o 14 10 0 8424.18 7979.96 133.57 o 16 10 0 2255.30 2334.51 92.67 o 18 10 0 1113.05 1239.81 91.69 o 20 10 0 1396.93 1605.72 91.25 o 22 10 0 92.10 196.73 92.88 o 24 10 0 849.37 1230.51 138.63 o 26 10 0 66.48 292.23 142.73 o 1 11 0 2301.77 2721.85 84.47 o 3 11 0 564.68 608.78 53.10 o 5 11 0 2482.37 2830.34 87.95 o 7 11 0 199.40 340.68 46.79 o 9 11 0 10.26 158.46 42.35 o 11 11 0 159.52 231.43 43.95 o 13 11 0 27.28 31.50 40.16 o 15 11 0 410.79 596.93 59.50 o 17 11 0 9.19 45.10 53.33 o 19 11 0 541.22 707.63 86.62 o 21 11 0 233.34 414.06 198.55 o 23 11 0 285.44 461.39 170.38 o 25 11 0 106.45 338.63 111.38 o 0 12 0 6171.19 5413.17 220.49 o 2 12 0 101.78 61.69 38.11 o 4 12 0 7339.85 6512.86 194.54 o 6 12 0 3440.64 2754.89 93.30 o 8 12 0 1315.48 1311.05 106.25 o 10 12 0 6246.78 5460.16 170.55 o 12 12 0 397.58 550.14 55.00 o 14 12 0 2502.02 2264.42 83.82 o 16 12 0 1426.07 1544.10 80.22 o 18 12 0 695.88 668.67 88.31 o 20 12 0 1200.79 1395.13 195.61 o 22 12 0 108.32 73.60 107.13 o 1 13 0 3119.34 3092.93 102.68 o 3 13 0 659.09 895.82 64.23 o 5 13 0 4748.04 4766.53 121.16 o 7 13 0 218.83 220.58 53.45 o 9 13 0 2092.33 2329.12 92.08 o 11 13 0 1151.52 1245.74 128.00 o 13 13 0 389.01 463.25 57.46 o 15 13 0 1201.28 1474.89 79.34 o 17 13 0 88.33 249.17 79.73 o 19 13 0 974.87 1324.48 128.11 o 21 13 0 47.11 214.09 101.60 o 0 14 0 146.93 95.90 71.88 o 2 14 0 24.69 83.58 48.37 o 4 14 0 50.23 13.64 43.07 o 6 14 0 101.68 178.72 53.20 o 8 14 0 8.21 90.78 75.32 o 10 14 0 3.43 -18.71 55.65 o 12 14 0 1.99 87.97 52.35 o 14 14 0 125.06 114.77 62.53 o 16 14 0 10.96 137.45 81.54 o 18 14 0 99.34 230.72 101.02 o 20 14 0 9.70 -100.36 100.36 o 1 15 0 3234.83 2940.46 109.27 o 3 15 0 203.86 312.40 59.37 o 5 15 0 3617.39 3293.87 144.81 o 7 15 0 84.79 102.21 56.88 o 9 15 0 3025.41 2602.59 106.92 o 11 15 0 539.67 530.04 95.20 o 13 15 0 1708.60 1605.33 147.19 o 15 15 0 823.72 1115.46 110.11 o 17 15 0 503.23 751.16 118.46 o 0 16 0 193.04 397.69 102.14 o 2 16 0 38.07 135.12 62.91 o 4 16 0 101.75 221.68 65.42 o 6 16 0 377.90 576.92 67.44 o 8 16 0 65.10 133.42 72.63 o 10 16 0 222.17 396.48 103.49 o 12 16 0 47.60 141.72 85.20 o 14 16 0 192.54 527.07 97.52 o 1 17 0 496.76 520.36 93.61 o 3 17 0 284.45 339.34 84.12 o 5 17 0 942.06 954.90 98.72 o 7 17 0 1.06 -86.56 86.56 o 9 17 0 783.96 947.64 164.51 o 11 17 0 100.11 316.57 162.09 o 2 18 0 41.70 106.79 153.79 o 4 18 0 121.45 195.26 162.09 o -31 1 1 1147.29 1314.49 288.75 o -29 1 1 1.25 61.42 60.37 o -27 1 1 3399.15 3126.15 111.71 o -25 1 1 2168.49 2086.24 90.87 o -23 1 1 2001.61 1897.40 80.32 o -21 1 1 5984.29 5678.72 121.11 o -19 1 1 169.13 149.03 36.57 o -17 1 1 22823.82 22166.32 210.71 o -15 1 1 1317.43 1516.35 59.78 o -13 1 1 46890.32 44413.02 313.51 o -11 1 1 14274.69 15234.40 137.73 o -9 1 1 28027.81 27802.64 232.16 o -7 1 1 76047.77 80743.79 496.14 o -5 1 1 6473.29 6676.58 106.08 o -3 1 1 4106.96 5404.35 70.66 o -1 1 1 279.17 438.47 23.29 o 1 1 1 1722.11 2174.08 56.33 o 3 1 1 5969.94 6426.40 56.86 o 5 1 1 56436.83 58110.85 376.77 o 7 1 1 56457.47 58249.44 503.54 o 9 1 1 1665.38 1781.08 49.15 o 11 1 1 85427.39 90526.88 985.51 o 13 1 1 6515.06 6270.35 100.89 o 15 1 1 13990.36 14578.46 164.71 o 17 1 1 19735.09 18960.27 336.19 o 19 1 1 814.36 1061.70 65.04 o 21 1 1 5897.34 5291.65 137.83 o 23 1 1 393.01 458.92 82.17 o 25 1 1 2580.08 1926.27 127.22 o 27 1 1 339.69 350.97 91.40 o 29 1 1 722.75 939.18 275.27 o -32 2 1 67.83 89.89 107.61 o -30 2 1 401.85 470.72 204.25 o -28 2 1 375.49 417.07 67.06 o -26 2 1 854.09 885.74 69.98 o -24 2 1 3.84 -42.16 42.16 o -22 2 1 6599.74 5975.93 126.22 o -20 2 1 1840.22 1716.69 71.45 o -18 2 1 3639.50 3429.27 87.94 o -16 2 1 5540.84 5128.09 98.65 o -14 2 1 149.61 103.57 25.93 o -12 2 1 24708.53 24031.01 207.62 o -10 2 1 8713.79 9317.45 103.87 o -8 2 1 26088.43 26118.75 188.70 o -6 2 1 25414.04 25637.45 170.99 o -4 2 1 90.51 176.07 10.75 o -2 2 1 80234.77 83312.30 586.39 o 0 2 1 39513.15 41648.51 350.32 o 2 2 1 17577.30 18646.41 151.52 o 4 2 1 23353.45 23494.65 198.65 o 6 2 1 19512.20 21941.05 159.88 o 8 2 1 4168.39 3338.51 90.09 o 10 2 1 1081.91 1121.56 53.90 o 12 2 1 5299.12 4623.53 85.60 o 14 2 1 153.32 287.02 33.54 o 16 2 1 6049.10 6367.62 112.89 o 18 2 1 23.79 119.64 34.44 o 20 2 1 4302.86 3846.83 101.17 o 22 2 1 834.00 1013.10 96.57 o 24 2 1 1293.46 1342.26 107.89 o 26 2 1 791.08 973.74 106.93 o 28 2 1 22.13 118.18 86.91 o 30 2 1 181.24 220.81 102.05 o -31 3 1 714.96 756.55 127.07 o -29 3 1 3.06 114.83 67.77 o -27 3 1 1485.14 1431.83 89.63 o -25 3 1 700.09 805.46 69.99 o -23 3 1 2999.28 2716.47 93.41 o -21 3 1 6734.45 6671.89 131.42 o -19 3 1 638.28 760.83 56.57 o -17 3 1 8996.29 8531.12 132.58 o -15 3 1 1744.29 1888.67 63.71 o -13 3 1 9436.71 9651.45 123.02 o -11 3 1 25956.88 27363.07 198.61 o -9 3 1 920.90 953.44 41.57 o -7 3 1 43089.95 45928.08 629.46 o -5 3 1 6176.21 6079.61 48.01 o -3 3 1 89839.16 98649.77 988.78 o -1 3 1 12660.61 12973.84 115.28 o 1 3 1 95291.57 104809.79 985.60 o 3 3 1 14659.80 16600.49 167.66 o 5 3 1 20183.39 22130.25 181.09 o 7 3 1 13766.96 14174.43 151.59 o 9 3 1 16679.71 18506.70 155.37 o 11 3 1 19719.26 19762.98 173.57 o 13 3 1 1442.81 1427.58 60.57 o 15 3 1 3725.85 4087.59 93.34 o 17 3 1 3747.19 3692.22 95.07 o 19 3 1 274.71 341.26 46.98 o 21 3 1 1188.36 1240.72 89.04 o 23 3 1 6.90 45.16 65.74 o 25 3 1 587.62 486.03 91.43 o 27 3 1 156.04 301.39 98.19 o 29 3 1 238.02 298.78 105.61 o -30 4 1 619.50 881.17 160.19 o -28 4 1 575.93 682.91 77.38 o -26 4 1 2544.28 2281.39 100.70 o -24 4 1 15.90 40.75 50.66 o -22 4 1 8079.85 7457.33 146.41 o -20 4 1 1190.47 1273.67 72.39 o -18 4 1 13054.41 12738.17 170.41 o -16 4 1 19247.49 19958.63 202.02 o -14 4 1 2009.42 1817.09 64.26 o -12 4 1 25964.18 24828.33 193.95 o -10 4 1 789.19 975.45 51.89 o -8 4 1 48984.56 48006.71 287.06 o -6 4 1 13298.77 13207.09 148.12 o -4 4 1 56497.37 48519.74 7722.83 o -2 4 1 128264.12 136411.89 4680.99 o 0 4 1 6914.85 7648.94 91.84 o 2 4 1 80678.04 84384.42 1670.76 o 4 4 1 9192.70 9836.28 153.39 o 6 4 1 61707.50 62777.48 262.30 o 8 4 1 17203.15 17059.53 115.13 o 10 4 1 9892.49 10007.86 187.17 o 12 4 1 26258.90 25574.73 428.95 o 14 4 1 1160.30 1280.37 71.71 o 16 4 1 21283.50 20440.39 213.73 o 18 4 1 1706.50 1727.49 78.10 o 20 4 1 6600.05 6197.97 132.41 o 22 4 1 4797.37 4566.62 168.74 o 24 4 1 1279.05 1199.56 115.09 o 26 4 1 2428.89 2272.64 206.15 o 28 4 1 3.43 255.95 93.99 o -31 5 1 1.39 109.56 151.72 o -29 5 1 16.65 188.13 102.55 o -27 5 1 12.37 50.64 61.20 o -25 5 1 307.96 306.14 57.38 o -23 5 1 8.18 5.81 50.16 o -21 5 1 460.58 618.52 162.94 o -19 5 1 40.73 61.38 39.65 o -17 5 1 0.27 28.86 34.40 o -15 5 1 1080.88 1077.29 58.36 o -13 5 1 991.18 846.19 51.03 o -11 5 1 1334.43 1676.82 55.58 o -9 5 1 4514.67 4250.85 71.61 o -7 5 1 294.48 561.69 26.53 o -5 5 1 13561.33 15351.13 131.66 o -3 5 1 2320.23 2130.77 51.54 o -1 5 1 78.22 164.16 19.52 o 1 5 1 711.81 546.23 44.00 o 3 5 1 6124.90 6508.04 84.00 o 5 5 1 11.66 60.65 19.33 o 7 5 1 292.70 526.25 27.36 o 9 5 1 95.83 169.43 20.50 o 11 5 1 922.98 972.57 73.13 o 13 5 1 749.99 923.85 45.21 o 15 5 1 2.63 0.73 32.65 o 17 5 1 2.78 13.60 38.44 o 19 5 1 58.07 151.17 45.46 o 21 5 1 86.67 172.46 69.03 o 23 5 1 350.36 342.02 78.68 o 25 5 1 34.10 68.69 81.27 o 27 5 1 23.59 83.22 95.43 o 29 5 1 95.15 213.04 146.02 o -30 6 1 341.49 667.35 150.68 o -28 6 1 351.48 554.12 91.43 o -26 6 1 2615.34 2526.17 102.98 o -24 6 1 14.60 33.67 56.36 o -22 6 1 2378.18 2380.61 91.82 o -20 6 1 1474.66 1536.80 94.28 o -18 6 1 6495.95 6310.85 125.41 o -16 6 1 8385.14 8334.49 151.59 o -14 6 1 6803.60 7240.18 119.85 o -12 6 1 25873.50 25958.71 308.58 o -10 6 1 195.87 225.91 28.43 o -8 6 1 40122.86 41747.80 233.00 o -6 6 1 10241.39 9976.76 174.99 o -4 6 1 25433.88 24984.60 350.15 o -2 6 1 33745.26 34744.57 291.28 o 0 6 1 267.24 200.52 24.48 o 2 6 1 58192.83 59324.27 483.97 o 4 6 1 1780.88 1876.12 62.85 o 6 6 1 54222.86 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