#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:47:07 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181095 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/75/2217576.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_2217576_Fobs loop_ _publ_author_name 'Kirillov, Alexander M.' 'Smole\'nski, Piotr' 'Guedes da Silva, M. F\'atima C.' 'Pombeiro, Armando J. L.' _publ_section_title ; 1-Methyl-1-azonia-3,5-diaza-7-phosphatricyclo[3.3.1.1]decane 7-oxide triiodide ; _journal_coeditor_code KP2159 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o496 _journal_page_last o497 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.472 _cell_angle_gamma 90.000 _cell_length_a 7.1570 _cell_length_b 8.2257 _cell_length_c 25.9028 _exptl_crystal_F_000 1040.00 _reflns_d_resolution_high 0.8300 _cod_data_source_file kp2159Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' alk5032 in P 21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 598.46 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 22591.75 27514.44 1077.70 o 4 0 0 38.29 113.94 88.19 o 6 0 0 15944.99 16388.77 615.68 o 8 0 0 151.21 0.00 176.53 o 1 1 0 19.41 2.32 16.47 o 2 1 0 13842.64 15131.24 240.15 o 3 1 0 11.92 2.29 60.49 o 4 1 0 45803.88 49247.11 1107.86 o 5 1 0 39.71 9.41 74.82 o 6 1 0 958.42 993.65 140.48 o 7 1 0 831.10 684.52 145.52 o 8 1 0 2809.53 2767.28 302.51 o 0 2 0 358150.63 365028.94 5628.57 o 1 2 0 408.03 362.87 28.59 o 2 2 0 9047.01 9569.85 195.07 o 3 2 0 19298.96 18518.01 333.47 o 4 2 0 2577.53 2664.34 219.06 o 5 2 0 1174.04 1189.24 62.37 o 6 2 0 9860.95 9815.67 277.44 o 7 2 0 109.44 256.70 139.53 o 8 2 0 272.39 160.79 96.78 o 1 3 0 493.63 409.69 59.75 o 2 3 0 3825.41 3804.74 91.42 o 3 3 0 2179.27 2324.78 236.96 o 4 3 0 12983.80 12397.16 517.39 o 5 3 0 2.55 42.41 120.12 o 6 3 0 489.68 590.05 99.88 o 7 3 0 6347.79 6019.31 537.86 o 8 3 0 2238.66 2476.35 241.01 o 0 4 0 96080.87 89359.68 1851.55 o 1 4 0 3290.65 2925.82 100.03 o 2 4 0 726.92 668.41 72.83 o 3 4 0 39642.04 36602.64 582.27 o 4 4 0 2461.00 2359.54 128.64 o 5 4 0 2211.67 2160.44 175.67 o 6 4 0 3432.32 3216.77 275.74 o 7 4 0 176.60 359.99 109.95 o 1 5 0 60.88 48.07 47.24 o 2 5 0 702.05 635.59 64.95 o 3 5 0 1253.25 1459.01 125.73 o 4 5 0 5701.88 5425.60 155.27 o 5 5 0 38.52 0.00 68.22 o 6 5 0 368.04 571.85 96.56 o 7 5 0 8119.53 8019.16 400.20 o 0 6 0 17496.97 16620.18 454.14 o 1 6 0 647.53 599.74 106.50 o 2 6 0 37.89 0.00 49.13 o 3 6 0 39418.18 40217.76 612.89 o 4 6 0 526.28 773.79 91.56 o 5 6 0 3347.17 3499.88 190.12 o 6 6 0 465.56 531.69 109.89 o 1 7 0 167.78 83.76 82.64 o 2 7 0 38.18 23.19 63.28 o 3 7 0 693.97 797.22 95.93 o 4 7 0 411.36 622.70 86.68 o 5 7 0 28.49 35.74 87.21 o 6 7 0 21.58 318.99 119.47 o 1 8 0 2606.65 2743.54 139.08 o 2 8 0 49.94 0.00 71.34 o 3 8 0 23564.96 23527.57 499.57 o 4 8 0 42.20 291.94 84.81 o 5 8 0 666.23 964.33 142.09 o 1 9 0 163.39 3.07 96.79 o 2 9 0 34.39 0.00 97.60 o 3 9 0 1655.16 1717.44 142.83 o -7 0 1 16117.39 15228.88 619.98 o -5 0 1 1418.35 1867.54 197.13 o -3 0 1 9439.76 9787.03 501.81 o -1 0 1 6468.52 7382.93 222.77 o 1 0 1 31841.28 37679.94 953.46 o 3 0 1 79163.72 86607.27 3230.08 o 5 0 1 10387.89 11523.47 450.96 o 7 0 1 23289.18 23491.47 837.69 o -8 1 1 359.76 226.27 129.86 o -7 1 1 3416.81 4085.36 257.27 o -6 1 1 899.24 1008.38 166.02 o -5 1 1 5715.65 5744.24 245.44 o -4 1 1 457.59 436.62 163.41 o -3 1 1 108258.76 117506.14 2458.87 o -2 1 1 5.68 0.00 25.27 o -1 1 1 1565.29 1766.45 38.56 o 1 1 1 4058.85 4166.83 89.18 o 2 1 1 2054.14 1877.97 54.79 o 3 1 1 49602.88 56240.32 767.24 o 4 1 1 560.96 566.41 94.18 o 5 1 1 11302.21 11816.03 373.34 o 6 1 1 73.32 125.12 91.81 o 7 1 1 10701.46 11790.19 429.61 o 8 1 1 18.79 0.00 170.41 o -8 2 1 39.25 0.00 122.65 o -7 2 1 13199.98 13779.81 409.12 o -6 2 1 68.44 0.00 67.02 o -5 2 1 49.56 49.87 39.32 o -4 2 1 783.16 907.41 84.42 o -3 2 1 10715.70 11536.66 288.86 o -2 2 1 9.80 0.00 31.00 o -1 2 1 2992.62 3148.53 66.43 o 0 2 1 18776.91 16828.78 206.28 o 1 2 1 64879.13 68010.68 940.75 o 2 2 1 213.03 246.19 31.34 o 3 2 1 39353.25 41539.27 690.20 o 4 2 1 11447.13 10386.14 260.58 o 5 2 1 2313.08 2454.71 88.96 o 6 2 1 110.28 104.17 63.00 o 7 2 1 15337.39 15078.15 457.11 o 8 2 1 58.81 65.33 94.60 o -8 3 1 2109.57 2396.71 250.60 o -7 3 1 3578.29 3378.02 251.84 o -6 3 1 4740.27 4326.97 445.15 o -5 3 1 4952.45 5017.04 168.89 o -4 3 1 758.19 779.26 92.97 o -3 3 1 77651.46 76319.23 1389.67 o -2 3 1 23.65 0.00 33.09 o -1 3 1 1838.41 1920.20 69.04 o 0 3 1 38126.36 33739.63 516.25 o 1 3 1 63.23 89.31 38.39 o 2 3 1 10965.16 9975.23 186.85 o 3 3 1 13649.85 12917.14 256.80 o 4 3 1 1070.17 1057.51 100.65 o 5 3 1 4123.77 4271.89 191.16 o 6 3 1 490.58 459.90 104.37 o 7 3 1 5402.48 5595.63 387.31 o 8 3 1 349.84 287.96 109.79 o -7 4 1 4989.97 4750.12 192.28 o -6 4 1 81.64 125.36 158.00 o -5 4 1 1.92 5.66 63.69 o -4 4 1 1622.17 1537.03 93.24 o -3 4 1 3455.14 3265.75 201.80 o -2 4 1 387.01 280.38 46.14 o -1 4 1 1845.52 1512.93 76.83 o 0 4 1 32801.38 29887.36 477.55 o 1 4 1 28649.51 25851.77 420.74 o 2 4 1 2.55 27.58 63.14 o 3 4 1 12966.17 12938.61 430.11 o 4 4 1 29727.78 28197.45 552.03 o 5 4 1 987.20 975.81 117.84 o 6 4 1 308.24 414.32 103.73 o 7 4 1 6972.73 6222.51 424.07 o -7 5 1 1019.01 979.69 116.40 o -6 5 1 7722.07 7805.72 257.95 o -5 5 1 556.71 254.53 82.63 o -4 5 1 5436.13 5154.21 223.85 o -3 5 1 15082.05 13552.88 271.74 o -2 5 1 98.69 7.43 48.68 o -1 5 1 36.40 0.00 44.81 o 0 5 1 35232.61 33780.46 552.32 o 1 5 1 940.88 890.27 100.34 o 2 5 1 9838.10 9580.83 205.65 o 3 5 1 3746.61 3332.04 112.19 o 4 5 1 2694.01 2968.96 117.78 o 5 5 1 737.34 584.71 94.02 o 6 5 1 192.06 207.69 102.25 o 7 5 1 1217.50 1392.85 181.71 o -6 6 1 131.72 118.43 90.18 o -5 6 1 1.40 0.00 78.94 o -4 6 1 1349.60 1310.37 104.24 o -3 6 1 478.48 1077.94 148.39 o -2 6 1 355.50 316.61 63.42 o -1 6 1 8.08 0.00 53.19 o 0 6 1 52899.16 53073.49 910.61 o 1 6 1 2528.85 2146.38 104.68 o 2 6 1 667.05 881.48 100.86 o 3 6 1 3265.23 3061.99 227.71 o 4 6 1 20795.70 21249.74 438.76 o 5 6 1 726.48 616.87 105.09 o 6 6 1 883.18 1022.20 197.67 o -6 7 1 5038.88 5164.52 242.55 o -5 7 1 0.15 0.00 87.44 o -4 7 1 7412.45 6923.10 205.24 o -3 7 1 380.05 578.10 86.45 o -2 7 1 1572.63 1648.59 105.72 o -1 7 1 143.60 43.59 64.67 o 0 7 1 18911.08 19049.26 369.30 o 1 7 1 330.13 492.36 76.90 o 2 7 1 5139.46 5312.11 170.79 o 3 7 1 83.05 82.78 71.21 o 4 7 1 1354.45 1957.57 121.10 o 5 7 1 2.56 120.19 91.52 o 6 7 1 151.91 118.30 100.47 o -5 8 1 3.02 0.00 92.78 o -4 8 1 627.97 761.15 102.14 o -3 8 1 17.92 505.97 93.03 o -2 8 1 299.02 329.84 83.09 o -1 8 1 0.73 0.00 69.47 o 0 8 1 22211.36 22120.12 430.47 o 1 8 1 19.13 193.12 73.96 o 2 8 1 650.38 639.30 92.33 o 3 8 1 9.32 747.98 115.10 o 4 8 1 15923.13 16013.69 401.15 o 5 8 1 9.93 72.23 96.12 o -3 9 1 1075.43 1744.68 141.62 o -2 9 1 859.46 886.56 137.60 o -1 9 1 46.50 0.00 94.99 o 0 9 1 10357.81 9989.84 267.77 o 1 9 1 0.00 132.12 99.51 o 2 9 1 1631.18 1560.04 157.95 o 3 9 1 118.20 428.45 104.87 o -8 0 2 5377.25 5000.29 521.65 o -6 0 2 28993.63 33057.56 1041.69 o -4 0 2 1168.10 1501.76 151.25 o -2 0 2 14891.64 17311.71 845.79 o 2 0 2 3726.12 4329.96 189.82 o 4 0 2 64433.94 64468.87 1739.60 o 6 0 2 1581.46 1445.91 188.63 o 8 0 2 2786.44 2790.45 420.34 o -8 1 2 3926.35 4494.81 355.48 o -7 1 2 36.40 0.00 96.60 o -6 1 2 5637.65 6300.28 530.22 o -5 1 2 141.32 176.06 84.82 o -4 1 2 5480.81 6645.83 212.10 o -3 1 2 3328.73 3336.18 162.81 o -2 1 2 23732.68 27141.64 504.58 o -1 1 2 16.91 0.00 16.05 o 0 1 2 32992.32 35031.71 439.77 o 1 1 2 5840.88 5137.65 76.98 o 2 1 2 10500.98 11120.64 164.04 o 3 1 2 558.12 619.69 35.02 o 4 1 2 44912.59 51443.36 713.30 o 5 1 2 359.28 393.39 36.19 o 6 1 2 1775.94 1751.26 112.44 o 7 1 2 66.41 158.16 57.30 o 8 1 2 57.29 0.00 118.25 o -8 2 2 3831.36 3488.97 327.27 o -7 2 2 1525.44 1404.75 249.49 o -6 2 2 26825.86 27593.99 679.60 o -5 2 2 1230.12 1190.71 97.79 o -4 2 2 2013.57 2224.15 93.19 o -3 2 2 11374.89 10829.70 325.45 o -2 2 2 5662.48 5673.36 107.02 o -1 2 2 4397.47 4016.91 80.37 o 0 2 2 20723.91 21717.69 300.30 o 1 2 2 15864.56 14767.94 221.12 o 2 2 2 4238.01 4504.18 104.71 o 3 2 2 51.56 59.30 38.06 o 4 2 2 81365.70 83062.09 1528.71 o 5 2 2 52.67 30.36 53.25 o 6 2 2 1894.68 1981.33 123.98 o 7 2 2 4615.19 4575.89 199.63 o 8 2 2 2497.34 2478.57 179.50 o -8 3 2 2145.51 2086.40 238.38 o -7 3 2 6.10 0.00 99.22 o -6 3 2 2404.59 2477.76 159.71 o -5 3 2 1527.19 1407.13 84.44 o -4 3 2 529.56 574.70 83.39 o -3 3 2 25477.42 24543.92 655.93 o -2 3 2 9475.48 9222.49 176.47 o -1 3 2 458.35 440.41 43.23 o 0 3 2 57513.19 55233.33 817.72 o 1 3 2 12791.12 11591.51 228.80 o 2 3 2 10794.09 10872.78 317.98 o 3 3 2 2649.00 2581.30 108.67 o 4 3 2 26674.01 26448.52 636.69 o 5 3 2 2708.18 2850.33 160.81 o 6 3 2 576.72 760.81 184.14 o 7 3 2 589.93 705.42 118.75 o 8 3 2 258.12 454.97 117.55 o -7 4 2 4174.29 3884.50 185.02 o -6 4 2 10813.24 10800.84 344.33 o -5 4 2 2461.37 2197.26 127.15 o -4 4 2 1417.74 1443.48 92.22 o -3 4 2 24824.88 24325.01 409.59 o -2 4 2 1468.46 1342.09 119.54 o -1 4 2 6476.70 5816.42 141.21 o 0 4 2 4944.16 4127.69 153.61 o 1 4 2 32974.27 30858.96 491.98 o 2 4 2 1971.02 2005.74 151.75 o 3 4 2 144.16 129.81 56.44 o 4 4 2 32559.16 30360.69 554.85 o 5 4 2 163.97 185.49 82.63 o 6 4 2 747.04 767.50 121.81 o 7 4 2 11641.94 11347.03 391.82 o -7 5 2 123.65 327.87 93.50 o -6 5 2 770.80 1158.98 117.38 o -5 5 2 798.56 791.81 105.90 o -4 5 2 1088.52 1102.84 96.18 o -3 5 2 28008.72 27651.53 470.62 o -2 5 2 3114.85 3067.49 103.01 o -1 5 2 38.93 0.00 44.83 o 0 5 2 9439.59 8363.74 190.48 o 1 5 2 34128.72 32615.19 530.86 o 2 5 2 1975.77 1864.22 89.05 o 3 5 2 5677.66 5706.07 134.17 o 4 5 2 6466.26 6487.11 190.39 o 5 5 2 3674.89 3859.86 212.46 o 6 5 2 266.46 223.96 150.80 o 7 5 2 734.80 808.39 146.05 o -6 6 2 1263.45 1726.32 170.99 o -5 6 2 1188.86 1058.54 121.58 o -4 6 2 471.18 462.09 81.62 o -3 6 2 25868.25 26243.97 624.61 o -2 6 2 34.44 58.97 54.98 o -1 6 2 893.14 989.05 97.40 o 0 6 2 0.58 123.42 61.22 o 1 6 2 16267.12 15602.79 306.60 o 2 6 2 9.89 0.00 52.30 o 3 6 2 1069.61 1062.76 75.53 o 4 6 2 2451.91 2703.18 143.42 o 5 6 2 3380.44 3533.26 184.13 o 6 6 2 4.48 0.00 80.89 o -6 7 2 34.68 443.53 113.57 o -5 7 2 235.29 67.79 108.25 o -4 7 2 215.93 159.59 78.46 o -3 7 2 16552.34 16658.28 372.09 o -2 7 2 387.27 404.04 76.56 o -1 7 2 436.06 363.69 76.31 o 0 7 2 335.28 450.19 80.66 o 1 7 2 31078.90 31720.37 563.87 o 2 7 2 70.53 126.94 65.55 o 3 7 2 3420.99 4146.73 208.96 o 4 7 2 423.92 656.77 89.09 o 5 7 2 3402.26 3631.29 167.79 o 6 7 2 4.69 0.00 89.93 o -5 8 2 790.61 738.03 131.76 o -4 8 2 2.77 43.96 76.50 o -3 8 2 9660.50 9835.55 289.50 o -2 8 2 31.19 127.41 74.71 o -1 8 2 429.20 464.23 87.12 o 0 8 2 92.50 501.11 111.75 o 1 8 2 7819.21 7866.82 222.16 o 2 8 2 70.59 0.00 70.28 o 3 8 2 1210.02 1221.87 119.77 o 4 8 2 159.19 956.41 131.47 o 5 8 2 1762.65 1710.73 138.70 o -3 9 2 10054.43 9743.12 294.02 o -2 9 2 121.80 258.15 96.11 o -1 9 2 22.39 0.00 133.02 o 0 9 2 643.58 1159.13 127.18 o 1 9 2 9729.84 8929.74 310.69 o 2 9 2 150.72 86.09 100.99 o 3 9 2 1429.98 1592.79 155.46 o -7 0 3 4902.20 4996.93 347.87 o -5 0 3 435.34 393.18 120.15 o -3 0 3 188943.25 217423.36 5509.74 o -1 0 3 2155.08 2620.26 74.67 o 1 0 3 3116.23 3640.04 66.91 o 3 0 3 2330.32 3219.04 180.85 o 5 0 3 10771.97 12137.67 276.43 o 7 0 3 2709.37 3085.57 200.77 o -8 1 3 0.27 0.00 110.84 o -7 1 3 480.97 806.82 152.30 o -6 1 3 809.61 1113.83 149.56 o -5 1 3 579.71 499.73 89.39 o -4 1 3 730.25 684.39 97.34 o -3 1 3 2815.48 3211.40 174.21 o -2 1 3 3052.11 3025.89 72.80 o -1 1 3 27018.23 29716.41 358.20 o 0 1 3 975.83 868.54 37.93 o 1 1 3 254096.08 276326.19 2658.12 o 2 1 3 40.23 50.21 17.73 o 3 1 3 8470.23 9464.73 191.54 o 4 1 3 5862.97 5795.52 129.04 o 5 1 3 9843.16 10557.26 187.38 o 6 1 3 749.29 746.02 79.21 o 7 1 3 11844.36 11986.51 283.16 o 8 1 3 109.57 100.55 87.91 o -8 2 3 522.35 424.34 180.00 o -7 2 3 2812.27 2893.24 279.32 o -6 2 3 9139.35 8371.09 411.21 o -5 2 3 723.32 838.55 66.85 o -4 2 3 473.92 406.28 49.30 o -3 2 3 101223.16 107061.52 1702.16 o -2 2 3 2312.46 2249.16 69.95 o -1 2 3 5233.42 5454.51 113.34 o 0 2 3 13878.75 12230.50 224.57 o 1 2 3 4839.82 5515.03 156.67 o 2 2 3 472.71 395.01 40.94 o 3 2 3 36.40 59.57 30.27 o 4 2 3 925.03 1059.79 134.44 o 5 2 3 2491.61 2555.69 95.34 o 6 2 3 0.55 44.22 63.10 o 7 2 3 2182.02 2570.21 153.37 o 8 2 3 1003.04 900.91 124.17 o -8 3 3 4.24 0.00 68.46 o -7 3 3 168.21 137.21 65.65 o -6 3 3 5268.75 4904.93 218.63 o -5 3 3 36.56 0.00 45.47 o -4 3 3 2141.88 1923.94 101.45 o -3 3 3 347.40 316.43 116.35 o -2 3 3 15424.36 13322.65 233.24 o -1 3 3 2667.79 2520.56 81.63 o 0 3 3 225.99 68.05 38.41 o 1 3 3 57008.54 52990.47 863.58 o 2 3 3 660.17 697.50 65.54 o 3 3 3 1849.67 1928.60 85.89 o 4 3 3 31784.50 29401.34 698.04 o 5 3 3 11838.14 11610.24 377.75 o 6 3 3 3365.07 3199.11 183.23 o 7 3 3 7256.06 7444.02 296.95 o 8 3 3 326.20 368.06 182.27 o -7 4 3 1513.13 1447.02 119.27 o -6 4 3 23134.36 20890.84 479.85 o -5 4 3 121.08 25.50 70.11 o -4 4 3 1496.90 1357.28 119.85 o -3 4 3 40323.97 38378.99 606.92 o -2 4 3 5184.64 4745.33 116.47 o -1 4 3 835.58 802.25 71.70 o 0 4 3 25011.05 22711.28 379.62 o 1 4 3 1503.39 1556.44 115.56 o 2 4 3 2003.91 2044.89 125.47 o 3 4 3 137.84 124.17 54.06 o 4 4 3 2646.69 2871.32 213.71 o 5 4 3 669.65 723.64 109.13 o 6 4 3 39.26 89.53 87.05 o 7 4 3 1370.71 1341.27 218.64 o -7 5 3 333.34 400.84 96.10 o -6 5 3 6775.54 7476.51 302.99 o -5 5 3 0.22 0.00 73.23 o -4 5 3 3930.14 3796.10 168.45 o -3 5 3 8.23 565.75 254.46 o -2 5 3 15584.73 15057.82 262.59 o -1 5 3 587.26 474.32 61.59 o 0 5 3 406.62 302.58 58.29 o 1 5 3 21070.89 19352.21 346.48 o 2 5 3 779.28 656.36 64.95 o 3 5 3 81.68 71.98 44.45 o 4 5 3 43392.07 42836.34 853.22 o 5 5 3 3391.73 3356.71 201.88 o 6 5 3 5763.81 5283.87 260.15 o 7 5 3 1565.21 1477.65 202.60 o -6 6 3 18391.31 18001.13 464.72 o -5 6 3 10.29 68.62 86.05 o -4 6 3 1371.61 1630.31 130.70 o -3 6 3 6891.80 7085.68 204.49 o -2 6 3 5502.07 5703.01 206.88 o -1 6 3 0.83 0.00 49.88 o 0 6 3 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