#------------------------------------------------------------------------------
#$Date: 2010-05-06 17:22:57 +0300 (Thu, 06 May 2010) $
#$Revision: 1157 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017596.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_2017596_Fobs
loop_
_publ_author_name
'Bujak, Maciej'
_publ_section_title
;
 Octahedral distortion caused by hydrogen bonding in
 tris(diethylammonium) hexachloridoantimonate(III)
;
_journal_coeditor_code           EM3030
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m101
_journal_page_last               m103
_journal_volume                  66
_journal_year                    2010
_space_group_IT_number           161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   14.7192
_cell_length_b                   14.7192
_cell_length_c                   18.9694
_exptl_crystal_F_000             1692.00
_reflns_d_resolution_high        0.7221
_[local]_cod_data_source_file    em3030Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' 85ac58 in R3c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            532.54
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_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'
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 1 -26 29013.60 29229.18 430.46 o
0 2 -26 11408.22 11680.40 291.93 o
-1 3 -25 59.23 67.71 77.95 o
-3 4 -25 1390.87 1347.55 152.62 o
-2 5 -25 422.03 409.58 96.18 o
0 0 -24 52756.57 52301.17 525.16 o
-1 2 -24 15155.24 15255.74 154.10 o
-3 3 -24 5396.25 5363.22 149.65 o
0 3 -24 10234.37 10334.55 190.81 o
-2 4 -24 3418.43 3356.33 93.17 o
-4 5 -24 9653.51 9706.21 132.97 o
-1 5 -24 15133.99 14978.83 128.21 o
-6 6 -24 32350.62 33118.21 449.25 o
-3 6 -24 6628.17 6892.86 129.80 o
0 6 -24 42071.75 42282.50 359.99 o
-5 7 -24 10325.44 9873.24 271.58 o
-2 3 -23 5487.65 5503.79 121.78 o
-1 4 -23 5619.59 5565.56 84.78 o
-3 5 -23 7760.65 7920.93 107.06 o
-5 6 -23 1124.25 1076.21 66.60 o
-2 6 -23 1652.74 1681.32 66.52 o
-4 7 -23 457.45 410.14 64.29 o
-1 7 -23 1754.48 1796.41 90.65 o
-6 8 -23 2917.90 2878.76 89.34 o
-3 8 -23 5062.05 5122.41 111.16 o
-5 9 -23 8222.00 8498.89 249.67 o
0 1 -22 8086.02 8192.02 127.08 o
-2 2 -22 12951.01 13366.26 155.14 o
-1 3 -22 13830.85 13755.65 112.06 o
-3 4 -22 9453.88 9639.89 121.30 o
0 4 -22 19969.84 19925.18 379.89 o
-5 5 -22 16204.35 16189.05 245.59 o
-2 5 -22 18466.30 18478.00 131.42 o
-4 6 -22 12593.34 12669.46 125.16 o
-1 6 -22 15282.67 15312.51 155.09 o
-6 7 -22 12585.72 12675.43 116.90 o
-3 7 -22 11185.47 11132.70 139.83 o
0 7 -22 11106.42 11047.32 200.57 o
-8 8 -22 4542.74 4242.79 203.49 o
-5 8 -22 9557.23 9481.26 106.52 o
-2 8 -22 6178.24 6335.38 114.89 o
-7 9 -22 11933.25 12202.24 145.32 o
-4 9 -22 8016.63 8422.64 131.18 o
-9 10 -22 7060.58 54.79 135.40 o
-6 10 -22 17025.89 17227.11 345.94 o
-1 2 -21 1166.87 1214.57 45.01 o
-2 4 -21 23279.08 23364.52 138.36 o
-4 5 -21 2272.78 2127.58 56.29 o
-1 5 -21 3126.91 3123.39 76.70 o
-3 6 -21 1401.29 1365.88 57.57 o
-5 7 -21 633.03 580.42 53.88 o
-2 7 -21 620.94 589.75 70.82 o
-7 8 -21 235.04 193.59 52.67 o
-4 8 -21 7358.26 7424.88 103.30 o
-1 8 -21 2276.04 2184.57 94.10 o
-6 9 -21 3827.43 3893.80 79.90 o
-3 9 -21 2367.69 2227.73 87.21 o
-8 10 -21 1581.56 1634.58 80.91 o
-5 10 -21 2441.82 2452.63 90.07 o
-2 10 -21 5339.57 5319.14 161.32 o
-10 11 -21 3526.91 3554.05 194.88 o
-7 11 -21 1556.29 1397.83 164.36 o
-1 1 -20 6120.80 6251.73 90.78 o
0 2 -20 10122.25 10165.36 110.37 o
-2 3 -20 19930.80 20039.59 121.25 o
-4 4 -20 33089.25 32688.62 222.29 o
-1 4 -20 26836.12 26866.89 144.42 o
-3 5 -20 36344.74 36356.74 201.79 o
0 5 -20 17194.64 16583.01 209.43 o
-5 6 -20 9183.47 9288.01 87.08 o
-2 6 -20 13746.18 13825.97 138.19 o
-7 7 -20 4034.01 3819.65 87.87 o
-4 7 -20 17308.79 17235.54 134.41 o
-1 7 -20 3922.39 3801.93 90.45 o
-6 8 -20 6906.47 7159.89 91.57 o
-3 8 -20 31290.92 31669.18 219.40 o
0 8 -20 3330.99 3404.83 165.14 o
-8 9 -20 10733.38 10703.43 100.73 o
-5 9 -20 18406.37 18666.94 149.60 o
-2 9 -20 8462.79 8435.98 125.39 o
-10 10 -20 27775.80 27975.51 242.22 o
-7 10 -20 13102.94 12859.07 120.56 o
-4 10 -20 18906.13 19289.89 175.47 o
-1 10 -20 13623.20 13840.24 157.00 o
-9 11 -20 17002.29 17097.30 169.94 o
-6 11 -20 11718.62 11907.72 147.65 o
-3 11 -20 21333.66 21361.89 192.50 o
-8 12 -20 14923.52 14930.78 327.93 o
-1 3 -19 1299.20 1373.29 39.48 o
-3 4 -19 172.40 197.71 37.18 o
-2 5 -19 176.97 265.76 48.74 o
-4 6 -19 3751.95 3821.95 62.62 o
-1 6 -19 981.32 999.62 65.79 o
-6 7 -19 746.57 667.11 42.25 o
-3 7 -19 5354.62 5157.61 83.81 o
-5 8 -19 1218.84 1141.66 59.14 o
-2 8 -19 2165.65 2041.25 77.18 o
-7 9 -19 3478.86 3476.01 72.97 o
-4 9 -19 490.33 515.82 67.59 o
-1 9 -19 1842.94 1856.76 78.23 o
-9 10 -19 2438.44 2535.49 64.97 o
-6 10 -19 3262.04 3335.81 81.19 o
-3 10 -19 3750.29 3817.98 95.15 o
-8 11 -19 1009.57 1009.98 69.88 o
-5 11 -19 836.62 838.16 74.89 o
-2 11 -19 216.09 186.54 68.09 o
-10 12 -19 4339.12 4364.04 103.60 o
-7 12 -19 80.81 63.30 68.57 o
-4 12 -19 840.81 818.91 76.06 o
0 0 -18 39688.83 40279.75 318.93 o
-1 2 -18 15468.59 15569.31 89.67 o
-3 3 -18 30090.97 29988.87 268.56 o
0 3 -18 25381.37 25711.10 177.53 o
-2 4 -18 54566.71 54491.63 252.29 o
-4 5 -18 22292.84 22636.07 125.61 o
-1 5 -18 11432.16 11398.26 139.90 o
-6 6 -18 2171.85 2124.56 68.97 o
-3 6 -18 35651.48 35245.17 251.44 o
0 6 -18 2677.14 2421.28 105.08 o
-5 7 -18 11459.53 11459.65 89.19 o
-2 7 -18 10455.62 10423.52 105.41 o
-7 8 -18 8530.01 8607.35 78.32 o
-4 8 -18 33666.75 33799.00 202.09 o
-1 8 -18 9330.55 9088.64 118.76 o
-9 9 -18 22977.83 23054.56 175.40 o
-6 9 -18 19998.20 19921.64 145.14 o
-3 9 -18 31102.60 30998.50 201.73 o
0 9 -18 11275.58 11096.86 190.93 o
-8 10 -18 16090.25 15837.44 114.84 o
-5 10 -18 10613.88 10763.62 130.17 o
-2 10 -18 29924.63 30238.96 237.34 o
-10 11 -18 20595.23 20735.14 134.73 o
-7 11 -18 9370.66 9308.89 125.97 o
-4 11 -18 19593.21 19681.50 244.57 o
-1 11 -18 9408.88 9454.14 148.33 o
-12 12 -18 8179.02 8404.96 146.68 o
-9 12 -18 18132.71 18371.96 172.13 o
-6 12 -18 1973.90 1978.29 83.72 o
-3 12 -18 19465.76 19641.42 185.38 o
-11 13 -18 8656.61 8658.90 181.19 o
-8 13 -18 1374.07 1324.10 77.95 o
-5 13 -18 9908.00 10155.98 139.08 o
-2 3 -17 2172.57 2249.47 37.79 o
-1 4 -17 15085.77 14956.36 130.48 o
-3 5 -17 14302.42 14485.94 89.62 o
-5 6 -17 964.86 1061.99 40.46 o
-2 6 -17 2307.95 2292.14 59.94 o
-4 7 -17 2970.66 3078.89 67.49 o
-1 7 -17 4172.07 4051.90 85.76 o
-6 8 -17 4271.51 4325.45 63.07 o
-3 8 -17 9690.49 9575.25 116.22 o
-8 9 -17 5378.94 5251.15 67.09 o
-5 9 -17 9838.42 10001.90 106.65 o
-2 9 -17 1087.66 1095.00 68.09 o
-7 10 -17 4716.41 4760.54 75.34 o
-4 10 -17 2962.43 2906.58 83.94 o
-1 10 -17 2266.22 2315.41 80.67 o
-9 11 -17 6654.94 6534.19 88.05 o
-6 11 -17 704.09 608.23 65.16 o
-3 11 -17 4870.31 5014.68 102.71 o
-11 12 -17 755.12 731.19 55.11 o
-8 12 -17 2829.58 2834.58 87.55 o
-5 12 -17 1512.53 1623.90 78.95 o
-2 12 -17 3547.86 3631.51 96.02 o
-10 13 -17 2233.72 2158.37 76.87 o
-7 13 -17 1297.42 1327.79 77.59 o
-4 13 -17 568.59 573.42 72.95 o
-9 14 -17 7987.27 7960.69 128.30 o
-6 14 -17 1848.81 1957.53 87.41 o
-8 15 -17 866.61 867.97 148.71 o
0 1 -16 23205.04 23129.56 224.59 o
-2 2 -16 38520.76 38390.52 252.62 o
-1 3 -16 23235.56 23681.64 88.63 o
-3 4 -16 27134.38 27032.16 98.87 o
0 4 -16 17760.02 18264.74 208.09 o
-5 5 -16 30188.72 29329.47 206.47 o
-2 5 -16 20524.59 20143.10 136.54 o
-4 6 -16 20362.74 20939.66 105.16 o
-1 6 -16 11922.27 12062.01 102.02 o
-6 7 -16 14863.05 14619.25 94.19 o
-3 7 -16 24638.67 24314.52 142.00 o
0 7 -16 18822.74 18880.13 221.10 o
-8 8 -16 34254.45 33822.56 191.92 o
-5 8 -16 18202.06 18418.74 104.20 o
-2 8 -16 24036.17 23922.46 283.55 o
-7 9 -16 21230.65 21328.08 160.27 o
-4 9 -16 23430.24 23743.19 167.86 o
-1 9 -16 27200.74 26709.20 182.25 o
-9 10 -16 21529.34 21260.33 116.35 o
-6 10 -16 7031.59 6976.09 92.58 o
-3 10 -16 25247.21 24731.05 177.17 o
0 10 -16 2894.37 3088.84 124.24 o
-11 11 -16 18311.26 18432.15 163.00 o
-8 11 -16 13514.60 13403.92 112.18 o
-5 11 -16 17322.71 17391.33 154.34 o
-2 11 -16 13936.95 13732.30 142.70 o
-10 12 -16 12488.70 12659.60 115.07 o
-7 12 -16 3475.98 3546.73 89.94 o
-4 12 -16 24431.64 24059.59 184.67 o
-1 12 -16 3174.01 3166.87 91.36 o
-12 13 -16 14347.23 14605.52 127.64 o
-9 13 -16 11106.00 11338.65 185.91 o
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-3 13 -16 13200.65 13607.10 150.16 o
0 13 -16 6343.35 6348.44 167.11 o
-14 14 -16 10285.43 10925.13 278.63 o
-11 14 -16 16378.60 16487.33 195.02 o
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-5 14 -16 22889.62 23287.21 191.68 o
-2 14 -16 9690.11 9762.96 193.90 o
-7 15 -16 15045.50 14866.66 224.74 o
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-2 4 -15 52129.22 52333.83 334.07 o
-4 5 -15 8074.48 7850.13 60.98 o
-1 5 -15 4912.28 5029.99 63.05 o
-3 6 -15 923.50 962.02 37.65 o
-5 7 -15 3286.36 3121.74 51.20 o
-2 7 -15 28.37 67.01 41.44 o
-7 8 -15 1628.86 1483.31 46.46 o
-4 8 -15 11846.92 12100.25 92.72 o
-1 8 -15 3203.03 3310.90 78.23 o
-6 9 -15 4817.51 4777.47 61.99 o
-3 9 -15 7907.55 7727.32 117.97 o
-8 10 -15 3687.31 3746.48 61.81 o
-5 10 -15 4035.53 4052.41 84.31 o
-2 10 -15 13405.46 13220.80 132.66 o
-10 11 -15 3896.51 3919.02 62.37 o
-7 11 -15 1290.76 1275.21 59.67 o
-4 11 -15 1316.98 1287.95 68.09 o
-1 11 -15 3177.76 3102.59 84.03 o
-9 12 -15 3679.02 3910.42 79.54 o
-6 12 -15 536.60 453.66 61.75 o
-3 12 -15 1076.76 1139.10 105.16 o
-11 13 -15 2271.91 2158.85 74.36 o
-8 13 -15 838.86 777.25 59.75 o
-5 13 -15 4596.00 4638.84 97.10 o
-2 13 -15 32.34 62.33 64.83 o
-13 14 -15 617.40 746.87 70.24 o
-10 14 -15 572.95 505.50 60.60 o
-7 14 -15 1544.36 1537.24 79.59 o
-4 14 -15 5162.26 5241.56 106.40 o
-1 14 -15 4893.96 4943.02 118.84 o
-12 15 -15 633.04 780.87 107.30 o
-9 15 -15 989.45 975.74 76.65 o
-6 15 -15 2787.70 2697.63 89.35 o
-3 15 -15 2668.85 2732.76 130.59 o
-11 16 -15 808.31 934.49 149.49 o
-5 16 -15 933.59 966.58 144.79 o
-1 1 -14 106048.16 106198.60 316.47 o
0 2 -14 25680.76 25604.80 151.28 o
-2 3 -14 17322.52 17414.40 80.69 o
-4 4 -14 23915.13 24188.44 136.34 o
-1 4 -14 25662.70 26145.05 123.88 o
-3 5 -14 4851.80 5003.99 49.17 o
0 5 -14 23185.69 23167.37 285.23 o
-5 6 -14 52213.73 51993.16 158.14 o
-2 6 -14 19280.23 19254.82 92.19 o
-7 7 -14 68235.93 68792.34 245.50 o
-4 7 -14 14888.39 15078.10 87.17 o
-1 7 -14 69041.09 68375.34 458.99 o
-6 8 -14 40234.86 39878.76 163.45 o
-3 8 -14 10738.35 10671.32 108.76 o
0 8 -14 53273.48 52954.42 327.62 o
-8 9 -14 24144.57 24061.06 164.72 o
-5 9 -14 18812.51 18486.45 157.74 o
-2 9 -14 24984.78 24784.84 164.05 o
-10 10 -14 20134.87 20587.21 157.18 o
-7 10 -14 11901.92 12019.49 88.87 o
-4 10 -14 11049.98 10998.39 123.93 o
-1 10 -14 21045.38 20980.23 160.14 o
-9 11 -14 6016.78 5836.19 72.05 o
-6 11 -14 21746.79 21792.52 141.17 o
-3 11 -14 3686.57 3861.75 84.93 o
0 11 -14 8145.74 8181.91 160.76 o
-11 12 -14 25221.81 25235.01 170.36 o
-8 12 -14 13409.31 13564.88 120.01 o
-5 12 -14 33768.83 33713.91 243.22 o
-2 12 -14 5040.49 4946.32 97.00 o
-13 13 -14 29017.94 28976.51 267.36 o
-10 13 -14 7369.38 7221.62 98.78 o
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-3 14 -14 6979.22 7338.80 116.10 o
0 14 -14 28085.23 28592.49 300.21 o
-14 15 -14 10100.88 10257.08 192.99 o
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-1 6 -13 873.52 883.09 45.84 o
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-6 10 -13 3085.88 2999.02 63.06 o
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-5 11 -13 3163.52 3049.17 75.81 o
-2 11 -13 2413.69 2240.88 72.64 o
-10 12 -13 4323.50 4304.20 71.00 o
-7 12 -13 19.34 27.05 48.81 o
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-12 13 -13 312.89 373.32 48.62 o
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-11 14 -13 7758.81 7727.49 103.43 o
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-13 15 -13 4307.11 4357.46 103.37 o
-10 15 -13 1275.14 1312.82 75.59 o
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-3 3 -12 12419.40 12610.40 95.00 o
0 3 -12 28286.03 28835.16 120.17 o
-2 4 -12 7219.24 7225.23 45.69 o
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-4 8 -12 1662.21 1727.87 41.06 o
-1 8 -12 43195.90 42847.80 262.53 o
-9 9 -12 5591.20 5718.97 100.30 o
-6 9 -12 15799.94 16347.05 100.58 o
-3 9 -12 7844.49 8024.74 91.19 o
0 9 -12 11232.26 11501.40 229.71 o
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-5 10 -12 21378.36 21030.68 157.77 o
-2 10 -12 12279.93 12110.47 116.98 o
-10 11 -12 9770.85 9522.69 83.63 o
-7 11 -12 32899.24 32575.06 147.06 o
-4 11 -12 9129.07 9045.40 106.43 o
-1 11 -12 31350.32 31147.65 186.96 o
-12 12 -12 19809.96 19391.79 221.04 o
-9 12 -12 9588.23 9689.69 91.34 o
-6 12 -12 47912.13 48106.70 215.09 o
-3 12 -12 2664.88 2753.82 76.48 o
0 12 -12 43840.01 44839.93 561.95 o
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-10 14 -12 8153.61 8240.38 101.90 o
-7 14 -12 24787.39 25293.74 230.55 o
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