#------------------------------------------------------------------------------
#$Date: 2016-04-03 06:40:42 +0300 (Sun, 03 Apr 2016) $
#$Revision: 181273 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/51/2235182.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_2235182_Fobs
loop_
_publ_author_name
'Neis, Christian'
'Merten, G\"unter J.'
'Hegetschweiler, Kaspar'
_publ_section_title
;
 Tris(<i>cis</i>-2-hydroxycyclohexane-1,3,5-triaminium) hydrogen sulfate
 octachloride dihydrate
;
_journal_coeditor_code           NK2161
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1899
_journal_page_last               o1900
_journal_volume                  68
_journal_year                    2012
_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                   12.6549
_cell_length_b                   12.6549
_cell_length_c                   43.6163
_exptl_crystal_F_000             2724.00
_reflns_d_resolution_high        0.8255
_cod_data_source_file            nk2161Isup2.hkl
_cod_data_source_block           I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' 2808 in R3c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            531.20
_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
0 1 -52 607.15 484.92 103.47 o
-2 2 -52 783.20 799.61 137.82 o
-1 2 -51 734.32 771.90 83.07 o
-2 4 -51 391.23 419.48 93.85 o
-1 1 -50 1129.51 1199.79 104.05 o
0 2 -50 74.99 -23.97 98.49 o
-2 3 -50 226.20 224.11 89.63 o
-4 4 -50 4973.64 5398.03 183.17 o
-1 4 -50 1194.97 1373.09 99.18 o
-1 3 -49 5839.18 6336.26 242.34 o
-3 4 -49 2788.28 2869.31 89.10 o
-2 5 -49 4130.66 4331.63 130.69 o
0 0 -48 34126.16 35645.09 336.42 o
-1 2 -48 4374.51 4921.64 81.13 o
-3 3 -48 20751.32 22705.72 222.73 o
0 3 -48 11211.62 11475.53 407.41 o
-2 4 -48 3383.07 3633.57 84.94 o
-4 5 -48 710.22 849.26 94.71 o
-1 5 -48 1236.23 1318.04 117.83 o
-3 6 -48 1807.02 1793.60 111.57 o
-2 3 -47 7506.55 8348.89 119.62 o
-1 4 -47 2356.13 2319.97 98.01 o
-3 5 -47 4577.89 5279.73 138.99 o
-5 6 -47 5022.55 5336.04 152.47 o
-2 6 -47 1981.99 1847.60 169.23 o
0 1 -46 6623.70 7879.51 122.19 o
-2 2 -46 3376.94 3329.77 153.76 o
-1 3 -46 1795.27 1709.95 79.81 o
-3 4 -46 4314.61 4824.64 105.38 o
0 4 -46 9699.07 9986.46 293.21 o
-5 5 -46 2802.35 2995.16 129.48 o
-2 5 -46 990.15 896.72 91.33 o
-4 6 -46 2796.03 2859.44 143.93 o
-1 6 -46 3832.78 3878.35 124.24 o
-3 7 -46 4372.92 4485.31 268.61 o
-1 2 -45 779.33 822.07 58.00 o
-2 4 -45 2927.92 3346.75 100.68 o
-4 5 -45 884.44 844.83 88.13 o
-1 5 -45 638.54 597.94 89.95 o
-3 6 -45 521.00 472.90 88.21 o
-5 7 -45 1481.13 1500.22 98.59 o
-2 7 -45 1081.86 1191.05 101.19 o
-4 8 -45 526.01 650.05 102.12 o
-1 1 -44 1996.82 1885.54 85.35 o
0 2 -44 10549.18 12372.06 372.07 o
-2 3 -44 1426.16 1722.34 75.37 o
-4 4 -44 999.47 1093.57 117.55 o
-1 4 -44 1032.67 1185.19 92.08 o
-3 5 -44 7381.68 7679.23 253.93 o
0 5 -44 9254.78 8972.23 200.62 o
-5 6 -44 2243.92 2350.63 91.23 o
-2 6 -44 525.22 613.67 112.85 o
-7 7 -44 1676.66 1831.71 155.86 o
-4 7 -44 893.64 955.94 100.73 o
-1 7 -44 1512.50 1420.72 120.03 o
-6 8 -44 5207.29 5587.03 226.58 o
-3 8 -44 3521.73 3610.19 387.53 o
-1 3 -43 4066.55 3917.21 96.35 o
-3 4 -43 1555.48 1653.71 71.26 o
-2 5 -43 165.73 170.16 88.38 o
-4 6 -43 446.15 396.60 88.90 o
-1 6 -43 37.85 3.00 96.60 o
-6 7 -43 273.13 245.84 88.91 o
-3 7 -43 1847.90 1895.85 94.32 o
-5 8 -43 413.37 490.87 109.91 o
-2 8 -43 679.33 614.28 131.31 o
0 0 -42 19932.90 21966.07 283.95 o
-1 2 -42 4136.11 4175.45 69.75 o
-3 3 -42 1307.01 1311.73 100.46 o
0 3 -42 3781.04 4065.38 117.14 o
-2 4 -42 639.26 735.82 69.83 o
-4 5 -42 583.98 558.08 73.82 o
-1 5 -42 878.26 877.39 72.41 o
-6 6 -42 3917.60 4145.64 160.31 o
-3 6 -42 2580.26 2956.14 109.07 o
0 6 -42 5099.24 5117.29 219.14 o
-5 7 -42 240.40 296.99 80.63 o
-2 7 -42 829.37 773.44 89.95 o
-7 8 -42 484.52 512.10 94.83 o
-4 8 -42 861.53 845.29 102.48 o
-1 8 -42 265.00 60.93 130.11 o
-6 9 -42 1963.27 2050.53 208.52 o
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-1 4 -41 1431.10 1647.62 87.03 o
-3 5 -41 6481.31 6328.19 179.09 o
-5 6 -41 1626.62 1901.68 93.97 o
-2 6 -41 2629.30 2875.46 167.79 o
-4 7 -41 1072.17 1157.31 88.53 o
-1 7 -41 2957.20 2984.34 125.93 o
-6 8 -41 3945.52 4198.76 106.24 o
-3 8 -41 8195.36 8506.31 439.43 o
-5 9 -41 1535.45 1771.16 205.04 o
-2 9 -41 423.46 459.87 189.81 o
0 1 -40 4196.70 4708.10 134.27 o
-2 2 -40 671.29 986.54 78.38 o
-1 3 -40 1384.57 1571.16 68.64 o
-3 4 -40 5934.04 6219.11 104.63 o
0 4 -40 28663.11 28178.13 921.30 o
-5 5 -40 4314.62 4665.47 120.43 o
-2 5 -40 4631.99 4653.34 157.54 o
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-3 7 -40 8183.42 7595.63 333.17 o
0 7 -40 5895.23 4959.88 172.84 o
-8 8 -40 986.81 915.20 110.73 o
-5 8 -40 1307.55 1397.87 94.32 o
-2 8 -40 926.75 832.53 140.75 o
-7 9 -40 172.91 105.13 96.62 o
-4 9 -40 417.95 316.89 99.92 o
-1 9 -40 149.94 107.20 140.43 o
-1 2 -39 5618.69 5999.95 75.28 o
-2 4 -39 3605.13 3835.98 109.14 o
-4 5 -39 2407.48 2392.86 79.69 o
-1 5 -39 6047.63 5964.58 384.49 o
-3 6 -39 1038.54 906.92 67.13 o
-5 7 -39 1708.60 1912.65 89.40 o
-2 7 -39 216.37 262.04 80.69 o
-7 8 -39 2338.88 2560.89 86.16 o
-4 8 -39 684.53 683.53 82.55 o
-1 8 -39 1416.12 1262.44 101.47 o
-6 9 -39 3324.91 3296.22 135.29 o
-3 9 -39 3882.85 3663.37 248.02 o
-5 10 -39 402.61 245.07 105.17 o
-1 1 -38 2148.11 2588.35 78.86 o
0 2 -38 4016.45 4092.78 115.62 o
-2 3 -38 7528.45 7121.83 180.87 o
-4 4 -38 43884.16 44190.34 253.58 o
-1 4 -38 5095.45 5889.47 194.39 o
-3 5 -38 4767.98 4556.01 85.75 o
0 5 -38 2156.78 2145.06 135.80 o
-5 6 -38 9254.83 8881.54 104.59 o
-2 6 -38 4372.96 4186.11 249.01 o
-7 7 -38 13205.21 12794.24 808.64 o
-4 7 -38 8608.90 9067.09 598.29 o
-1 7 -38 1369.86 1418.18 102.57 o
-6 8 -38 2889.43 3286.68 158.59 o
-3 8 -38 1481.32 1622.53 173.65 o
0 8 -38 1712.68 1385.80 148.15 o
-8 9 -38 3324.54 3519.96 241.01 o
-5 9 -38 4153.32 4404.20 317.21 o
-2 9 -38 2604.34 2486.14 123.68 o
-7 10 -38 89.54 20.44 115.69 o
-4 10 -38 2139.62 2278.51 224.24 o
-1 3 -37 2128.78 2411.20 70.56 o
-3 4 -37 3491.80 3690.96 80.95 o
-2 5 -37 5842.39 5687.57 168.84 o
-4 6 -37 6830.22 7286.06 148.79 o
-1 6 -37 3589.68 3705.68 169.24 o
-6 7 -37 1721.21 1765.11 95.24 o
-3 7 -37 3100.83 2898.12 203.69 o
-5 8 -37 11789.51 12403.10 653.56 o
-2 8 -37 7266.31 7730.80 557.08 o
-7 9 -37 1324.09 1394.48 88.27 o
-4 9 -37 1288.17 1175.72 125.08 o
-1 9 -37 984.75 779.47 100.39 o
-6 10 -37 3939.72 3800.19 277.36 o
-3 10 -37 2046.55 1876.61 177.47 o
0 0 -36 164330.34 172429.16 660.49 o
-1 2 -36 31245.72 34100.97 471.27 o
-3 3 -36 15111.34 15732.12 287.04 o
0 3 -36 14448.96 16802.16 504.22 o
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-1 5 -36 6032.74 6832.18 249.98 o
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-3 6 -36 13059.11 13795.34 686.05 o
0 6 -36 6143.86 5790.13 157.41 o
-5 7 -36 3731.78 3980.79 168.39 o
-2 7 -36 2673.38 2890.01 175.59 o
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-4 8 -36 2621.49 2366.84 110.47 o
-1 8 -36 5493.83 5333.50 135.80 o
-9 9 -36 1869.80 2093.06 98.83 o
-6 9 -36 7803.87 7760.05 486.50 o
-3 9 -36 6273.57 6159.53 370.78 o
0 9 -36 7699.00 6549.39 240.74 o
-8 10 -36 980.54 1020.16 108.62 o
-5 10 -36 1158.97 1123.66 92.08 o
-2 10 -36 1853.62 1810.86 138.13 o
-7 11 -36 3034.81 3236.46 214.89 o
-4 11 -36 6173.99 6101.95 280.86 o
-2 3 -35 866.66 912.00 67.78 o
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-5 6 -35 321.95 237.51 70.01 o
-2 6 -35 13746.35 14316.93 813.09 o
-4 7 -35 6461.57 6883.79 367.08 o
-1 7 -35 7383.84 6879.21 142.94 o
-6 8 -35 415.31 426.91 78.15 o
-3 8 -35 1619.35 1356.25 80.44 o
-8 9 -35 4548.76 4606.78 108.35 o
-5 9 -35 2324.87 2332.18 235.43 o
-2 9 -35 105.21 -29.32 96.03 o
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-1 10 -35 183.40 179.92 128.45 o
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0 1 -34 3364.37 3952.87 90.37 o
-2 2 -34 9072.17 9053.25 131.85 o
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0 4 -34 11723.84 10450.96 478.40 o
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0 7 -34 11019.90 10067.91 222.22 o
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-5 8 -34 3654.66 3861.23 240.10 o
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-4 9 -34 3788.80 4244.22 523.87 o
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-6 10 -34 6636.76 7036.97 291.01 o
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0 10 -34 6466.11 5604.94 194.44 o
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-2 11 -34 2558.72 2462.75 140.74 o
-1 2 -33 30318.85 32145.95 579.72 o
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-5 7 -33 8767.14 8840.92 341.24 o
-2 7 -33 2236.86 2150.69 119.18 o
-7 8 -33 5566.94 5106.37 131.14 o
-4 8 -33 1388.68 1745.36 174.23 o
-1 8 -33 8261.08 7366.50 132.74 o
-6 9 -33 555.64 443.23 87.61 o
-3 9 -33 1025.10 1211.08 89.76 o
-8 10 -33 1609.46 1783.22 69.49 o
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-2 10 -33 1123.53 750.56 140.75 o
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-1 1 -32 8184.33 8610.50 289.39 o
0 2 -32 1823.13 2246.49 72.85 o
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-4 4 -32 5364.48 5226.21 117.28 o
-1 4 -32 4730.07 4153.05 223.89 o
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0 5 -32 1579.63 1554.85 310.19 o
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-7 7 -32 6902.94 7258.85 221.06 o
-4 7 -32 4110.97 5093.50 341.69 o
-1 7 -32 739.34 760.71 84.00 o
-6 8 -32 1567.99 1611.93 81.73 o
-3 8 -32 2723.43 3040.08 209.50 o
0 8 -32 660.74 580.25 163.58 o
-8 9 -32 727.35 846.95 72.56 o
-5 9 -32 7016.19 6964.19 370.57 o
-2 9 -32 1797.99 1696.10 115.68 o
-10 10 -32 834.21 839.26 96.10 o
-7 10 -32 4383.39 4539.34 99.30 o
-4 10 -32 2229.98 2191.12 229.10 o
-1 10 -32 16.65 -74.78 134.21 o
-9 11 -32 1309.65 1453.37 78.37 o
-6 11 -32 2686.62 2977.78 93.15 o
-3 11 -32 2530.97 2191.81 109.06 o
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-1 3 -31 19243.43 20878.20 529.78 o
-3 4 -31 7021.84 6978.66 213.83 o
-2 5 -31 5404.45 5011.28 227.20 o
-4 6 -31 643.35 644.14 55.75 o
-1 6 -31 27033.32 25692.23 1423.87 o
-6 7 -31 1142.82 1093.07 59.88 o
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-5 8 -31 623.43 769.06 144.90 o
-2 8 -31 6364.66 5953.44 535.36 o
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-1 9 -31 4420.50 4191.71 179.01 o
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-5 11 -31 94.04 258.57 96.20 o
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0 0 -30 2162.57 2240.74 157.41 o
-1 2 -30 7386.44 6558.74 98.91 o
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0 3 -30 11268.15 12361.14 773.30 o
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-3 8 -29 4238.20 4009.63 318.72 o
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0 4 -28 29727.26 28035.67 2324.08 o
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-4 9 -28 1718.01 1903.36 133.85 o
-1 9 -28 948.19 794.29 97.58 o
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0 10 -28 1051.00 830.25 141.98 o
-11 11 -28 1334.79 1406.48 110.36 o
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