#------------------------------------------------------------------------------
#$Date: 2016-04-03 01:30:52 +0300 (Sun, 03 Apr 2016) $
#$Revision: 181059 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/39/2213960.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_2213960_Fobs
loop_
_publ_author_name
'Tr\'avn\'i\<cek, Zden\<ek'
'Marek, Jarom\'ir'
'\<Cerm\'akov\'a, \<S\'arka'
_publ_section_title
;
 (\m~3~-Trithiocyanurato-\k^6^<i>N</i>^1^,<i>S</i>^2^:<i>N</i>^3^,<i>S</i>^4^:<i>N</i>^5^,<i>S</i>^6^)tris[(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''-pentamethyldiethylenetriamine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'')copper(II)]
 tris(perchlorate)
;
_journal_coeditor_code           SI2015
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1742
_journal_page_last               m1743
_journal_volume                  63
_journal_year                    2007
_space_group_IT_number           198
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   17.3590
_cell_length_b                   17.3590
_cell_length_c                   17.3590
_exptl_crystal_F_000             2460.00
_reflns_d_resolution_high        0.8094
_cod_data_source_file            si2015Isup2.hkl
_cod_data_source_block           I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' oz5 in P1'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            343.54
_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+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
1 0 2 10145.29 10381.50 186.40 o
-1 1 2 69967.84 73930.54 2139.85 o
0 1 2 52191.45 50502.05 2000.70 o
-2 2 2 33274.35 34549.12 142.02 o
-1 2 2 8651.98 9257.40 56.52 o
0 2 2 573.18 535.25 28.84 o
1 2 2 8524.33 9098.85 55.06 o
2 2 2 35211.06 35390.56 277.40 o
1 0 3 118017.84 123210.82 424.09 o
2 0 3 57956.93 61468.71 147.11 o
-2 1 3 13422.10 13901.03 88.73 o
-1 1 3 17604.81 18627.91 62.05 o
0 1 3 11918.11 11710.03 112.24 o
1 1 3 18206.35 19321.44 95.30 o
2 1 3 13152.58 13146.94 214.14 o
-2 2 3 4022.33 4091.28 52.92 o
-1 2 3 32442.17 32611.89 116.69 o
0 2 3 9667.10 10289.79 68.52 o
1 2 3 32446.74 32965.02 79.03 o
2 2 3 3683.20 3687.67 48.97 o
-3 3 3 103897.34 103551.32 1885.40 o
-2 3 3 7300.07 7265.93 68.89 o
-1 3 3 8551.99 8988.67 85.24 o
0 3 3 66.64 98.48 33.75 o
1 3 3 8071.77 8412.02 78.25 o
2 3 3 6375.70 6299.37 63.54 o
3 3 3 105850.36 99915.56 3924.47 o
0 0 4 21.87 0.00 27.02 o
1 0 4 92426.78 91452.35 1620.36 o
2 0 4 2839.53 3062.85 43.02 o
3 0 4 3573.91 3574.30 49.47 o
-3 1 4 16174.02 16406.68 175.54 o
-2 1 4 15715.16 15806.03 91.65 o
-1 1 4 11466.04 11775.32 62.47 o
0 1 4 2798.33 2697.24 45.52 o
1 1 4 9528.47 9089.28 241.28 o
2 1 4 13018.22 13086.97 85.13 o
3 1 4 17737.03 18171.94 133.41 o
-3 2 4 8504.22 8724.53 78.57 o
-2 2 4 2922.08 3132.44 39.99 o
-1 2 4 15980.40 16930.77 78.46 o
0 2 4 1071.64 1075.42 32.91 o
1 2 4 18047.39 18978.81 83.50 o
2 2 4 2917.67 3081.57 41.77 o
3 2 4 9055.93 9360.00 62.04 o
-3 3 4 38403.27 39213.70 105.31 o
-2 3 4 4211.70 4208.73 44.81 o
-1 3 4 26600.15 27426.53 147.57 o
0 3 4 1667.16 1677.19 38.78 o
1 3 4 26661.13 27377.83 134.73 o
2 3 4 4984.50 4843.10 75.63 o
3 3 4 39856.43 40821.20 220.48 o
-4 4 4 31163.16 30422.84 219.27 o
-3 4 4 51141.54 49891.45 282.12 o
-2 4 4 1589.10 1732.07 42.57 o
-1 4 4 8708.91 8535.43 143.03 o
0 4 4 2919.58 2818.65 68.02 o
1 4 4 8401.38 8381.62 141.76 o
2 4 4 1381.98 1519.18 45.47 o
3 4 4 50037.69 49595.98 225.84 o
4 4 4 32594.68 32644.77 229.72 o
1 0 5 498.37 584.82 34.15 o
2 0 5 291.10 337.16 28.30 o
3 0 5 6840.74 6357.18 58.14 o
4 0 5 65383.55 66772.03 211.26 o
-4 1 5 1204.07 1307.37 46.67 o
-3 1 5 5780.08 6149.95 90.25 o
-2 1 5 3427.82 3407.80 45.08 o
-1 1 5 19018.93 18952.81 72.02 o
0 1 5 29.31 32.39 16.26 o
1 1 5 20463.14 20442.93 115.77 o
2 1 5 2926.33 2816.12 37.19 o
3 1 5 6647.50 6996.02 71.98 o
4 1 5 922.48 956.00 50.25 o
-4 2 5 6607.17 6467.40 74.98 o
-3 2 5 8251.49 8162.53 60.89 o
-2 2 5 1650.11 1897.43 41.01 o
-1 2 5 9345.19 9621.00 54.00 o
0 2 5 5300.88 5261.83 46.69 o
1 2 5 10834.09 11050.86 83.47 o
2 2 5 1871.35 2071.80 39.27 o
3 2 5 8330.47 8216.70 75.75 o
4 2 5 8017.64 7867.82 89.56 o
-4 3 5 12261.36 12508.45 160.31 o
-3 3 5 13169.09 12471.29 117.68 o
-2 3 5 47904.93 47592.32 334.01 o
-1 3 5 2965.01 3188.38 43.55 o
0 3 5 3.53 7.47 13.65 o
1 3 5 1977.66 1983.74 44.54 o
2 3 5 45758.22 46315.77 252.63 o
3 3 5 13393.73 12296.82 203.35 o
4 3 5 11525.74 11779.84 151.82 o
-4 4 5 10493.63 10800.27 65.22 o
-3 4 5 1458.88 1555.82 53.89 o
-2 4 5 30389.36 31910.30 245.45 o
-1 4 5 3588.20 3284.08 57.07 o
0 4 5 12270.49 12191.80 118.83 o
1 4 5 3457.34 3246.16 58.35 o
2 4 5 30513.58 32594.93 214.88 o
3 4 5 1245.35 1277.10 45.87 o
4 4 5 10171.65 9518.39 213.00 o
-5 5 5 56016.72 55032.13 441.38 o
-4 5 5 11281.53 11752.54 127.75 o
-3 5 5 12004.30 11466.81 137.79 o
-2 5 5 7176.00 6913.32 68.55 o
-1 5 5 4511.13 4632.93 68.36 o
0 5 5 44.64 209.25 48.13 o
1 5 5 4429.71 4604.87 63.37 o
2 5 5 8387.39 8330.50 73.42 o
3 5 5 11940.85 11414.54 208.50 o
4 5 5 10987.66 11853.39 108.99 o
5 5 5 57724.16 55706.14 274.06 o
0 0 6 553.90 577.83 47.71 o
1 0 6 295.62 333.53 29.62 o
2 0 6 10087.86 9616.66 58.19 o
3 0 6 25613.54 24418.45 113.80 o
4 0 6 6767.66 6831.60 66.75 o
5 0 6 12151.77 12880.09 90.91 o
-5 1 6 1465.85 1374.07 47.11 o
-4 1 6 3092.19 2966.09 55.01 o
-3 1 6 6237.06 6218.17 84.02 o
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-1 1 6 449.66 213.97 51.27 o
0 1 6 21711.46 21442.27 131.73 o
1 1 6 350.30 390.18 32.59 o
2 1 6 2901.81 2868.28 57.51 o
3 1 6 6064.18 6247.94 55.95 o
4 1 6 3198.58 3113.98 58.02 o
5 1 6 1075.06 1092.72 56.81 o
-5 2 6 26615.52 27082.41 205.35 o
-4 2 6 3601.40 3448.01 142.85 o
-3 2 6 5178.56 5222.74 91.84 o
-2 2 6 21173.82 22775.41 114.04 o
-1 2 6 16789.13 16203.21 105.39 o
0 2 6 17338.21 17952.79 76.27 o
1 2 6 16603.98 15854.73 106.74 o
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3 2 6 5825.35 6084.52 103.45 o
4 2 6 3255.30 3088.25 75.79 o
5 2 6 26943.59 27428.27 260.58 o
-5 3 6 22381.47 22512.17 172.79 o
-4 3 6 19740.53 20211.11 112.34 o
-3 3 6 4491.41 4305.96 60.94 o
-2 3 6 26214.88 26394.45 101.51 o
-1 3 6 38.25 39.85 21.37 o
0 3 6 152.91 92.39 23.57 o
1 3 6 32.13 0.00 21.38 o
2 3 6 25991.88 26019.78 137.11 o
3 3 6 4067.64 3659.63 68.19 o
4 3 6 20032.18 19931.55 170.91 o
5 3 6 21868.93 22327.99 161.51 o
-5 4 6 5676.01 5682.07 80.62 o
-4 4 6 6128.04 6369.69 172.62 o
-3 4 6 11937.77 12298.03 109.70 o
-2 4 6 27175.31 25814.52 360.89 o
-1 4 6 3123.68 3366.83 58.19 o
0 4 6 2.94 63.62 34.22 o
1 4 6 2593.67 2840.28 54.31 o
2 4 6 26932.12 27111.81 120.65 o
3 4 6 10468.03 10093.55 196.21 o
4 4 6 5611.29 5934.35 178.71 o
5 4 6 5972.23 6107.11 98.57 o
-5 5 6 11108.27 10572.95 99.40 o
-4 5 6 5094.49 4668.83 89.94 o
-3 5 6 9217.63 8806.55 225.93 o
-2 5 6 16002.51 16386.96 166.26 o
-1 5 6 13135.95 13415.69 172.37 o
0 5 6 403.59 386.74 44.76 o
1 5 6 12477.45 13152.53 156.20 o
2 5 6 17182.89 17640.31 137.64 o
3 5 6 8647.36 8310.83 134.35 o
4 5 6 5698.48 5421.97 68.93 o
5 5 6 11923.18 10225.26 474.41 o
-6 6 6 505.55 575.54 74.53 o
-5 6 6 13084.25 12964.08 142.64 o
-4 6 6 19857.45 19209.14 280.27 o
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0 6 6 3565.49 3872.74 108.99 o
1 6 6 10352.01 10699.76 179.27 o
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3 6 6 3415.38 3372.27 76.08 o
4 6 6 19921.38 19318.77 298.56 o
5 6 6 12882.18 12596.81 195.61 o
6 6 6 184.19 248.89 63.20 o
1 0 7 21706.88 22401.63 147.32 o
2 0 7 386.28 425.20 37.97 o
3 0 7 313.93 275.35 43.36 o
4 0 7 2070.09 2115.49 128.45 o
5 0 7 808.06 552.66 157.72 o
6 0 7 5655.62 5163.20 89.74 o
-6 1 7 6552.63 6259.50 173.70 o
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-1 1 7 3094.44 3100.72 67.37 o
0 1 7 11162.66 10723.30 65.60 o
1 1 7 2853.11 2945.84 45.62 o
2 1 7 139.56 192.61 35.73 o
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4 1 7 12324.63 12428.15 129.34 o
5 1 7 122.82 397.51 115.89 o
6 1 7 7519.20 7779.01 92.39 o
-6 2 7 2043.45 1983.61 77.70 o
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-4 2 7 4094.20 4824.57 206.28 o
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4 2 7 4095.69 4616.78 197.90 o
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-1 3 7 3130.99 3128.12 56.10 o
0 3 7 264.50 256.32 41.59 o
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0 4 7 28618.43 29285.42 174.97 o
1 4 7 1634.93 1508.85 81.94 o
2 4 7 3548.60 3678.52 164.33 o
3 4 7 3231.64 3572.11 112.74 o
4 4 7 13035.24 12584.83 323.10 o
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4 5 7 282.43 314.39 45.64 o
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1 6 7 99.29 76.91 41.90 o
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4 7 7 499.09 498.69 59.40 o
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0 0 8 15846.39 15307.80 255.73 o
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-1 1 8 11099.01 11367.04 213.79 o
0 1 8 7934.94 8112.97 175.71 o
1 1 8 9954.27 9953.43 227.79 o
2 1 8 1325.88 1426.14 175.27 o
3 1 8 6673.32 6049.56 149.62 o
4 1 8 1605.17 1426.37 48.72 o
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3 9 19 385.25 491.45 194.09 o
4 9 19 722.69 803.29 266.01 o
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1 0 20 1896.46 2056.76 194.83 o
2 0 20 16.73 0.00 135.58 o
3 0 20 205.41 156.37 126.72 o
4 0 20 1502.29 1432.79 210.09 o
5 0 20 5.49 16.26 144.12 o
6 0 20 1768.69 1591.77 248.40 o
7 0 20 46.81 162.43 238.84 o
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-1 1 20 1211.61 1167.44 189.68 o
0 1 20 544.49 265.76 205.17 o
1 1 20 1268.81 1236.36 194.58 o
2 1 20 479.06 524.13 214.21 o
3 1 20 152.74 89.09 127.11 o
4 1 20 1436.76 1617.49 236.60 o
5 1 20 593.54 805.18 229.06 o
6 1 20 162.02 154.61 147.46 o
7 1 20 536.72 955.49 245.13 o
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-1 2 20 73.20 115.34 164.63 o
0 2 20 565.15 799.93 196.16 o
1 2 20 48.77 34.15 148.88 o
2 2 20 2280.73 2296.25 212.85 o
3 2 20 749.34 760.14 221.88 o
4 2 20 1061.11 1436.37 227.48 o
5 2 20 246.08 216.81 161.35 o
6 2 20 532.96 585.20 230.73 o
7 2 20 2437.33 2714.39 234.26 o
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0 3 20 114.28 320.07 179.83 o
1 3 20 111.94 257.51 162.37 o
2 3 20 536.35 493.31 211.02 o
3 3 20 886.15 472.55 208.36 o
4 3 20 32.21 0.00 106.09 o
5 3 20 865.45 1019.42 232.57 o
6 3 20 473.45 412.31 201.60 o
7 3 20 201.83 56.63 215.28 o
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1 4 20 2454.50 2419.85 218.72 o
2 4 20 1041.86 945.29 220.88 o
3 4 20 1098.11 1086.49 242.15 o
4 4 20 7.43 71.18 187.39 o
5 4 20 1328.03 1005.97 229.42 o
6 4 20 2684.67 2721.80 250.13 o
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-1 5 20 268.54 296.10 203.26 o
0 5 20 388.98 635.80 231.51 o
1 5 20 196.31 37.09 119.99 o
2 5 20 435.21 409.56 215.29 o
3 5 20 2811.72 2750.29 248.06 o
4 5 20 663.07 496.32 211.56 o
5 5 20 78.04 183.00 182.04 o
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0 6 20 2732.88 3346.94 252.77 o
1 6 20 62.24 365.25 187.03 o
2 6 20 551.70 442.36 284.16 o
3 6 20 3652.40 3813.31 250.83 o
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-1 7 20 58.76 247.11 259.88 o
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1 7 20 38.40 97.07 214.00 o
2 7 20 281.57 619.93 220.35 o
3 7 20 779.99 1065.64 240.71 o
1 0 21 710.83 350.72 249.36 o
2 0 21 2514.69 3150.04 302.78 o
3 0 21 6.18 0.00 247.24 o
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-1 1 21 611.23 224.62 208.39 o
0 1 21 26.03 136.91 230.33 o
1 1 21 680.05 205.26 267.36 o
2 1 21 299.26 560.24 232.80 o
3 1 21 876.71 1302.45 388.02 o
4 1 21 205.56 481.30 280.43 o
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-2 2 21 871.69 1507.17 277.21 o
-1 2 21 207.12 377.93 217.04 o
0 2 21 1016.75 1210.10 360.24 o
1 2 21 231.14 515.05 444.41 o
2 2 21 846.89 1699.47 439.72 o
3 2 21 478.48 1134.32 341.62 o
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0 3 21 2926.15 3257.03 258.80 o
1 3 21 3187.80 4480.84 581.67 o
2 3 21 1866.80 3033.53 508.62 o
3 3 21 308.29 769.98 346.84 o
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0 4 21 1001.70 1938.37 418.21 o
1 4 21 835.62 2135.51 502.82 o