#------------------------------------------------------------------------------
#$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $
#$Revision: 88054 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/82/2238203.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_2238203_Fobs
loop_
_publ_author_name
'Cavallo, Gabriella'
'Metrangolo, Pierangelo'
'Pilati, Tullio'
'Resnati, Giuseppe'
'Ursini, Maurizio'
'Terraneo, Giancarlo'
_publ_section_title
;
 (4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane)sodium
 iodide--1,1,2,2,tetrafluoro-1,2-diiodoethane (2/3)
;
_journal_coeditor_code           KJ2225
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m387
_journal_page_last               m388
_journal_volume                  69
_journal_year                    2013
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   11.6340
_cell_length_b                   11.6340
_cell_length_c                   84.9450
_exptl_crystal_F_000             6012.00
_reflns_d_resolution_high        0.7118
_[local]_cod_data_source_file    kj2225Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' re160 in R-3c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            2075.53
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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
-1 2 0 291902.53 327286.53 9560.35 o
0 3 0 4024.66 3922.19 302.04 o
-2 4 0 113630.84 118906.84 3453.81 o
-1 5 0 1192433.62 1317601.25 26258.13 o
-3 6 0 915606.12 1028269.25 27711.44 o
0 6 0 73206.90 74053.30 2521.41 o
-2 7 0 301890.03 330755.69 6942.63 o
-4 8 0 6553.40 5806.69 582.20 o
-1 8 0 42132.71 40791.26 1332.93 o
-3 9 0 356560.75 355124.94 8566.67 o
0 9 0 30563.29 28501.57 1829.77 o
-5 10 0 23647.75 20501.78 1586.83 o
-2 10 0 865128.81 892113.12 23410.60 o
-4 11 0 337434.00 340094.94 11002.72 o
-1 11 0 5884.77 6323.23 750.73 o
-6 12 0 18.33 827.34 932.40 o
-3 12 0 115466.67 113373.73 4338.05 o
0 12 0 93689.47 94642.63 5222.30 o
-5 13 0 10087.78 9674.16 1319.80 o
-2 13 0 16698.45 17083.00 1466.45 o
-7 14 0 130483.96 123616.96 8203.34 o
-4 14 0 2309.35 3550.11 1816.64 o
-6 15 0 105036.80 106201.29 10698.49 o
-3 15 0 47575.86 57156.36 6798.18 o
-2 3 1 934074.25 1054404.88 20792.88 o
-1 4 1 63962.71 61623.54 1453.31 o
-3 5 1 266383.69 295414.31 5657.85 o
-5 6 1 58437.21 51990.96 1346.07 o
-2 6 1 810887.12 888499.62 17800.90 o
-4 7 1 68865.46 71877.71 1648.11 o
-1 7 1 112581.78 108727.08 2569.56 o
-6 8 1 98622.47 96739.43 2508.28 o
-3 8 1 40499.38 39445.19 1138.14 o
-8 9 1 109853.88 110771.35 3029.19 o
-5 9 1 12258.95 12101.46 702.58 o
-2 9 1 119855.51 113745.82 3234.93 o
-7 10 1 19946.43 21847.85 1138.14 o
-4 10 1 87183.27 85706.07 2871.61 o
-1 10 1 3443.55 4432.17 569.07 o
-9 11 1 64985.25 64886.92 2532.35 o
-6 11 1 45031.11 43047.83 2024.57 o
-3 11 1 40992.42 37624.17 1926.08 o
-11 12 1 4409.05 5986.16 860.17 o
-8 12 1 52239.16 51093.59 2411.97 o
-5 12 1 74018.45 66756.09 3272.14 o
-2 12 1 336.18 868.92 665.37 o
-10 13 1 16117.35 17115.82 1405.16 o
-7 13 1 20904.78 21567.69 1829.77 o
-4 13 1 607.15 291.10 750.73 o
-1 13 1 31061.84 32929.36 2374.77 o
-12 14 1 70187.70 71433.40 11184.38 o
-9 14 1 108.12 1422.67 1418.29 o
-6 14 1 50113.34 55479.79 3186.78 o
-3 14 1 4681.29 7791.86 2155.89 o
-11 15 1 3164.71 5660.04 2484.20 o
-8 15 1 7897.76 8778.97 2908.81 o
-5 15 1 13720.25 14476.22 3501.96 o
0 1 2 709130.62 813373.75 25737.21 o
-2 2 2 534913.25 606944.25 16855.37 o
-1 3 2 353535.09 397264.44 7888.16 o
-3 4 2 19639.89 20670.31 569.07 o
0 4 2 820964.44 916270.06 25737.21 o
-5 5 2 577150.00 597720.94 17304.05 o
-2 5 2 234663.78 242127.64 4872.10 o
-4 6 2 604987.31 634611.94 12311.58 o
-1 6 2 48237.55 47293.96 1247.57 o
-6 7 2 3159.86 3178.03 302.04 o
-3 7 2 119.51 354.57 181.66 o
0 7 2 61353.86 53183.82 2155.89 o
-8 8 2 114068.36 110742.89 4143.25 o
-5 8 2 125419.82 123562.25 2895.68 o
-2 8 2 27393.45 26667.42 945.53 o
-7 9 2 56078.59 51505.07 1709.39 o
-4 9 2 810.63 1321.99 326.12 o
-1 9 2 108984.18 110110.35 3042.33 o
-9 10 2 126868.16 120966.42 3683.62 o
-6 10 2 149701.34 148237.95 4399.34 o
-3 10 2 315042.62 310345.81 8579.80 o
0 10 2 185491.34 177617.19 7257.81 o
-11 11 2 107248.55 107904.12 5198.22 o
-8 11 2 197305.22 196289.17 6736.89 o
-5 11 2 295.10 739.79 472.76 o
-2 11 2 64750.88 65990.04 2532.35 o
-10 12 2 1447.32 1978.61 726.66 o
-7 12 2 14022.30 15259.79 1308.86 o
-4 12 2 58421.73 60642.99 2569.56 o
-1 12 2 9301.65 10897.66 1151.27 o
-12 13 2 11724.84 12385.99 1575.88 o
-9 13 2 255.68 -83.17 691.64 o
-6 13 2 5250.34 5358.00 1079.04 o
-3 13 2 65197.81 63302.29 3114.55 o
-11 14 2 525.75 604.09 1212.55 o
-8 14 2 82106.57 81847.36 4495.64 o
-5 14 2 5.71 963.04 1346.07 o
-2 14 2 104513.50 110736.33 10650.33 o
-10 15 2 37411.13 40336.00 5574.68 o
-7 15 2 67799.77 71394.01 7973.52 o
-4 15 2 3535.28 5721.33 2460.13 o
-1 2 3 289659.31 329136.00 7100.22 o
-2 4 3 246981.58 257617.25 5053.76 o
-4 5 3 11387.94 10860.45 424.61 o
-1 5 3 265572.94 283413.56 5876.73 o
-3 6 3 138493.20 148415.22 3101.42 o
-5 7 3 3300.11 3602.64 315.18 o
-2 7 3 278350.47 292420.16 6373.57 o
-7 8 3 64879.39 59091.19 1757.55 o
-4 8 3 111716.85 115652.20 2775.30 o
-1 8 3 2019.93 2663.68 352.38 o
-6 9 3 76.02 630.35 302.04 o
-3 9 3 198409.34 194157.38 5040.63 o
-8 10 3 26.52 558.12 400.54 o
-5 10 3 27904.14 26286.58 1332.93 o
-2 10 3 13012.96 13062.31 822.96 o
-10 11 3 144.93 472.76 496.84 o
-7 11 3 711.85 1389.84 558.12 o
-4 11 3 16582.92 17708.97 1188.48 o
-1 11 3 34854.73 33870.51 1562.75 o
-9 12 3 67365.52 62584.39 2823.45 o
-6 12 3 155502.16 162011.58 6349.49 o
-3 12 3 1535.62 1952.34 691.64 o
-11 13 3 44195.14 44380.77 2350.69 o
-8 13 3 9205.87 9766.09 1271.65 o
-5 13 3 10390.17 10492.75 1357.01 o
-2 13 3 398.94 444.31 715.71 o
-10 14 3 10783.92 14436.83 2665.87 o
-7 14 3 44.01 129.13 812.02 o
-4 14 3 17321.19 18680.76 3005.12 o
-12 15 3 18685.03 20162.53 4060.08 o
-9 15 3 630.50 2409.79 2072.72 o
-6 15 3 36461.67 33990.89 5222.30 o
-3 15 3 6987.33 10882.34 3125.50 o
-1 1 4 28723.98 30471.42 1319.80 o
0 2 4 1239333.25 1448421.38 41767.43 o
-2 3 4 5890.77 5881.10 242.95 o
-4 4 4 1363.98 1849.47 253.89 o
-1 4 4 804461.81 889370.69 17654.25 o
-3 5 4 113488.26 117243.40 2411.97 o
0 5 4 2468.48 2619.90 339.25 o
-5 6 4 650747.62 686235.19 13959.68 o
-2 6 4 10050.65 10481.80 435.56 o
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-1 7 4 138549.84 138948.98 3186.78 o
-6 8 4 89821.52 89531.96 2337.56 o
-3 8 4 56236.75 59710.59 1527.73 o
0 8 4 893047.50 926430.19 29517.14 o
-8 9 4 19.77 343.63 302.04 o
-5 9 4 147132.45 148671.30 4022.88 o
-2 9 4 163408.47 169321.91 4423.41 o
-10 10 4 458896.44 468439.56 17424.44 o
-7 10 4 101530.66 100449.32 3429.73 o
-4 10 4 2119.01 3202.10 496.84 o
-1 10 4 8680.73 8441.91 715.71 o
-9 11 4 73124.88 69165.88 2775.30 o
-6 11 4 29698.25 29641.89 1610.90 o
-3 11 4 102458.70 102373.21 3913.44 o
0 11 4 24194.99 24664.73 1987.36 o
-11 12 4 29660.61 31108.34 1696.26 o
-8 12 4 3314.63 3869.67 774.81 o
-5 12 4 9440.71 9960.88 1247.57 o
-2 12 4 56619.96 57348.96 2679.00 o
-10 13 4 12693.52 13178.31 1308.86 o
-7 13 4 37331.54 39742.86 2484.20 o
-4 13 4 73476.66 71766.09 3731.78 o
-1 13 4 82363.55 86658.16 3854.34 o
-12 14 4 97.76 387.40 1902.00 o
-9 14 4 57781.19 54306.63 5342.68 o
-6 14 4 388.41 218.87 812.02 o
-3 14 4 58885.27 61610.40 5708.19 o
-11 15 4 49880.26 55622.06 6712.82 o
-8 15 4 55824.89 50345.04 6555.23 o
-5 15 4 3137.85 3547.92 2302.54 o
-1 3 5 383433.62 430417.03 8737.39 o
-3 4 5 255667.28 279224.34 5681.93 o
-2 5 5 45045.48 50154.62 1151.27 o
-4 6 5 317112.94 343222.66 6774.10 o
-1 6 5 25345.73 24747.91 763.86 o
-6 7 5 62780.48 58211.31 1562.75 o
-3 7 5 5510.72 7290.64 352.38 o
-5 8 5 31846.29 29138.49 1017.76 o
-2 8 5 27182.84 25498.64 884.24 o
-7 9 5 3183.57 4042.57 424.61 o
-4 9 5 214518.97 213284.62 5125.99 o
-1 9 5 23637.97 23942.46 1065.91 o
-9 10 5 21334.53 21810.64 1079.04 o
-6 10 5 16791.64 17761.50 980.55 o
-3 10 5 6420.63 6518.02 654.43 o
-8 11 5 75.45 306.42 435.56 o
-5 11 5 119042.57 115111.59 4313.98 o
-2 11 5 3051.92 3834.65 665.37 o
-10 12 5 7983.27 8901.54 993.68 o
-7 12 5 72901.00 69489.81 2981.04 o
-4 12 5 14939.72 16380.41 1346.07 o
-1 12 5 12293.58 15704.10 1370.14 o
-12 13 5 9681.35 9761.71 1551.81 o
-9 13 5 60649.40 56399.05 2714.02 o
-6 13 5 37351.11 40762.80 2521.41 o
-3 13 5 8901.50 10650.33 1260.71 o
-11 14 5 384.40 -188.23 1151.27 o
-8 14 5 40482.42 46963.46 3018.25 o
-5 14 5 51643.63 57937.72 5331.73 o
-2 14 5 38071.22 44912.62 5681.93 o
-10 15 5 3521.46 5204.79 2495.15 o
-7 15 5 1032.65 1698.45 1987.36 o
-4 15 5 2321.67 4068.84 2230.31 o
0 0 6 73288.42 68785.04 5125.99 o
-1 2 6 242724.95 277981.16 5719.14 o
-3 3 6 28726.86 30644.33 1103.12 o
0 3 6 1136332.88 1254020.88 35102.77 o
-2 4 6 279001.25 310582.19 5924.88 o
-4 5 6 112851.79 121040.84 2641.79 o
-1 5 6 2071.45 2387.90 229.82 o
-6 6 6 81363.31 79347.83 2689.94 o
-3 6 6 73837.12 79450.70 1744.41 o
0 6 6 103370.44 101265.72 3331.24 o
-5 7 6 458757.22 468384.84 10153.49 o
-2 7 6 677.57 893.00 229.82 o
-7 8 6 431.18 378.65 253.89 o
-4 8 6 167939.23 171771.09 3950.65 o
-1 8 6 433430.62 449432.66 10287.00 o
-9 9 6 83561.38 81652.55 3488.83 o
-6 9 6 90977.71 90153.56 2521.41 o
-3 9 6 2091.46 2718.40 400.54 o
0 9 6 70293.79 70531.65 3090.48 o
-8 10 6 56.94 245.14 376.46 o
-5 10 6 111067.08 110670.66 3539.17 o
-2 10 6 774.17 625.98 400.54 o
-10 11 6 183644.52 182725.66 5476.19 o
-7 11 6 12348.04 11889.15 1041.83 o
-4 11 6 18108.96 17698.03 1188.48 o
-1 11 6 813.45 1168.78 534.05 o
-12 12 6 24797.85 25993.29 2337.56 o
-9 12 6 1283.68 1230.06 678.50 o
-6 12 6 90601.24 88527.34 3670.49 o
-3 12 6 76342.41 73746.88 3149.57 o
0 12 6 20532.00 19584.71 2337.56 o
-11 13 6 2090.80 2718.40 860.17 o
-8 13 6 42131.67 45030.82 2545.49 o
-5 13 6 29680.76 34273.23 2289.41 o
-2 13 6 104356.61 104467.81 4664.17 o
-10 14 6 45628.99 48283.26 4313.98 o
-7 14 6 3589.03 4215.48 1079.04 o
-4 14 6 36528.33 39740.67 4276.77 o
-12 15 6 13428.63 14900.84 3622.34 o
-9 15 6 27871.59 28127.30 4714.51 o
-6 15 6 2619.51 3510.71 2241.25 o
-3 15 6 6331.19 8494.44 2956.97 o
-2 3 7 404411.19 455226.25 9234.23 o
-1 4 7 239960.89 248588.77 5294.52 o
-3 5 7 58696.60 57110.39 1319.80 o
-5 6 7 493693.06 507503.91 10481.80 o
-2 6 7 2045.03 1437.99 218.87 o
-4 7 7 35317.00 32798.04 945.53 o
-1 7 7 78612.32 82650.61 2035.51 o
-6 8 7 3471.74 3825.89 376.46 o
-3 8 7 26345.40 25918.88 897.38 o
-8 9 7 10966.52 10643.77 678.50 o
-5 9 7 345953.78 349230.69 8638.90 o
-2 9 7 71452.46 69949.45 2072.72 o
-7 10 7 23227.81 23887.74 1212.55 o
-4 10 7 48.89 536.24 376.46 o
-1 10 7 6.86 -61.28 387.40 o
-9 11 7 24166.11 26945.39 1442.37 o
-6 11 7 52267.68 51754.58 2326.61 o
-3 11 7 33760.16 32811.17 1709.39 o
-11 12 7 102.03 805.45 630.35 o
-8 12 7 10451.11 9917.11 1017.76 o
-5 12 7 44394.95 44210.05 2484.20 o
-2 12 7 6256.38 7634.27 993.68 o
-10 13 7 1675.08 2217.18 812.02 o
-7 13 7 15170.64 14802.34 1562.75 o
-4 13 7 87426.66 84867.79 4217.67 o
-1 13 7 63879.70 66051.33 3587.32 o
-12 14 7 4907.71 5309.85 2508.28 o
-9 14 7 64967.60 61595.09 7161.51 o
-6 14 7 54.71 -94.12 884.24 o
-3 14 7 34655.47 34384.86 4132.31 o
-11 15 7 11314.35 13889.65 3429.73 o
-8 15 7 22275.80 22609.53 4217.67 o
-5 15 7 4.15 354.57 1805.70 o
0 1 8 748830.12 820981.81 26536.10 o
-2 2 8 79539.75 85482.82 2786.25 o
-1 3 8 1304249.12 1521078.12 29698.80 o
-3 4 8 27046.90 31732.13 787.94 o
0 4 8 146.05 -210.12 229.82 o
-5 5 8 75707.75 71363.36 2411.97 o
-2 5 8 154262.38 162716.34 3331.24 o
-4 6 8 7646.32 8470.36 363.33 o
-1 6 8 102185.01 105006.25 2387.90 o
-6 7 8 41220.34 38742.61 1188.48 o
-3 7 8 1700.17 2449.18 242.95 o
0 7 8 622155.50 691599.75 20587.14 o
-8 8 8 12436.70 12642.07 1006.81 o
-5 8 8 155211.97 154165.00 3731.78 o
-2 8 8 8544.56 8041.38 496.84 o
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-4 9 8 112328.99 112693.05 3090.48 o
-1 9 8 16681.54 16179.05 860.17 o
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-3 10 8 273546.19 264800.62 7548.91 o
0 10 8 2288.03 2602.39 787.94 o
-11 11 8 178702.50 168923.56 7137.43 o
-8 11 8 141048.08 136125.53 4556.92 o
-5 11 8 26774.69 24428.35 1501.46 o
-2 11 8 53725.57 51108.90 2374.77 o
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-12 13 8 28841.82 32042.93 2943.83 o
-9 13 8 7806.03 9026.30 1103.12 o
-6 13 8 25232.62 25439.54 1998.31 o
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-11 14 8 1359.58 3164.90 1453.31 o
-8 14 8 2848.47 4386.20 1490.52 o
-5 14 8 3871.71 3274.33 1709.39 o
-2 14 8 34.39 -577.82 1720.34 o
-10 15 8 9978.95 9512.20 3066.40 o
-7 15 8 77406.23 77102.20 8470.36 o
-4 15 8 853.61 1037.46 1891.06 o
-1 2 9 182036.06 199394.98 4060.08 o
-2 4 9 11544.28 12517.32 411.48 o
-4 5 9 790023.62 852000.44 17146.47 o
-1 5 9 946514.00 1058147.62 20648.43 o
-3 6 9 6495.89 6936.07 339.25 o
-5 7 9 175799.70 177398.31 3889.36 o
-2 7 9 193514.08 200001.25 4399.34 o
-7 8 9 91640.20 85933.70 2374.77 o
-4 8 9 5992.32 6920.75 459.63 o
-1 8 9 52650.00 53146.61 1599.96 o
-6 9 9 158375.88 153175.70 3902.50 o
-3 9 9 281575.50 278296.31 7257.81 o
-8 10 9 11463.38 11851.94 787.94 o
-5 10 9 1.66 415.86 387.40 o
-2 10 9 3724.43 4681.68 544.99 o
-10 11 9 3498.73 4042.57 654.43 o
-7 11 9 27072.76 28661.35 1610.90 o
-4 11 9 25872.54 25658.42 1453.31 o
-1 11 9 9661.96 9626.01 897.38 o
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-6 12 9 3.73 540.61 582.20 o
-3 12 9 128678.63 132249.30 5125.99 o
-11 13 9 34978.11 34494.30 2059.59 o
-8 13 9 15.33 188.23 641.30 o
-5 13 9 1538.14 1400.78 822.96 o
-2 13 9 28923.99 33082.57 2182.16 o
-10 14 9 3226.41 3952.84 1490.52 o
-7 14 9 484.70 619.41 969.60 o
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