#------------------------------------------------------------------------------
#$Date: 2016-04-03 01:28:51 +0300 (Sun, 03 Apr 2016) $
#$Revision: 181053 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/33/2213369.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_2213369_Fobs
loop_
_publ_author_name
'Zhang, Guo-Fang'
'Zhao, Shu-Min'
'She, Jiang-Bo'
'Ng, Seik Weng'
_publ_section_title
;
 Hexaaquahexakis(\m~2~-3,5-diamino-1,2,4-triazole)trinickel(II)
 trisulfate octadecahydrate
;
_journal_coeditor_code           HB2392
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1517
_journal_page_last               m1518
_journal_volume                  63
_journal_year                    2007
_space_group_IT_number           167
_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                   12.6641
_cell_length_b                   12.6641
_cell_length_c                   63.6531
_exptl_crystal_F_000             4680.00
_reflns_d_resolution_high        0.7698
_cod_data_source_file            hb2392Isup2.hkl
_cod_data_source_block           I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     '  R-3c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            952.31
_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'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'-y, -x, 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'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'-y+2/3, -x+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'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
'-y+1/3, -x+2/3, z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x-y, -y, -z-1/2'
'-x, -x+y, -z-1/2'
'y, x, -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'
'x-y+2/3, -y+1/3, -z-1/6'
'-x+2/3, -x+y+1/3, -z-1/6'
'y+2/3, x+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'
'x-y+1/3, -y+2/3, -z+1/6'
'-x+1/3, -x+y+2/3, -z+1/6'
'y+1/3, x+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 806307.75 749385.00 5409.01 o
0 3 0 87150.91 82256.26 400.96 o
-2 4 0 906891.75 877345.38 7813.25 o
-1 5 0 53627.85 35791.42 176.49 o
-3 6 0 153782.95 117388.38 631.41 o
0 6 0 235496.66 232720.11 1078.06 o
-2 7 0 299115.94 286286.69 950.94 o
-4 8 0 235716.23 241483.36 1216.21 o
-1 8 0 145864.00 140426.95 536.11 o
-3 9 0 168468.69 167749.33 675.43 o
0 9 0 56307.89 64260.65 557.50 o
-5 10 0 204702.52 200892.48 1171.37 o
-2 10 0 62941.11 69215.63 404.36 o
-4 11 0 64534.11 65720.22 417.49 o
-1 11 0 37380.27 42521.71 332.80 o
-6 12 0 30232.50 32905.38 449.51 o
-3 12 0 33144.90 34748.12 301.26 o
0 12 0 62197.77 63139.00 635.67 o
-5 13 0 24422.48 24085.43 268.10 o
-2 13 0 36579.26 37929.48 367.08 o
-7 14 0 18763.32 18676.68 418.25 o
-4 14 0 26352.67 26236.66 332.72 o
-1 14 0 14312.32 14490.90 300.85 o
-6 15 0 20414.79 19988.66 319.67 o
-3 15 0 15146.13 15735.77 352.09 o
-8 16 0 14766.63 15102.04 409.72 o
-5 16 0 13574.20 13878.68 326.93 o
-2 3 1 11916.07 15940.96 86.63 o
-1 4 1 110682.47 108117.59 378.73 o
-3 5 1 4818.58 2445.41 40.26 o
-5 6 1 16077.20 17689.53 117.19 o
-2 6 1 8442.21 6376.13 67.00 o
-4 7 1 21244.34 27247.92 165.61 o
-1 7 1 1704.50 1701.92 41.60 o
-6 8 1 5141.39 4613.68 69.64 o
-3 8 1 596.15 595.57 38.13 o
-8 9 1 329.71 322.70 42.83 o
-5 9 1 1070.53 1124.71 48.06 o
-2 9 1 117.23 212.09 39.27 o
-7 10 1 60.38 161.52 40.82 o
-4 10 1 1543.04 1457.65 56.97 o
-1 10 1 0.01 11.97 37.85 o
-9 11 1 772.80 1184.43 66.95 o
-6 11 1 428.44 437.74 49.58 o
-3 11 1 24.12 6.63 39.08 o
-11 12 1 9.03 52.76 51.69 o
-8 12 1 612.85 660.46 62.30 o
-5 12 1 256.57 216.26 50.23 o
-2 12 1 492.71 523.45 63.82 o
-10 13 1 962.59 969.08 80.44 o
-7 13 1 1921.45 1955.06 98.03 o
-4 13 1 209.37 231.13 63.90 o
-1 13 1 24.42 43.47 59.34 o
-12 14 1 139.19 185.32 74.14 o
-9 14 1 22.69 -7.59 67.55 o
-6 14 1 70.52 120.04 72.16 o
-3 14 1 379.00 444.30 83.70 o
-11 15 1 257.64 264.50 94.91 o
-8 15 1 1169.59 1245.85 140.32 o
-5 15 1 44.51 -83.67 75.59 o
-2 15 1 55.03 -29.02 88.99 o
-10 16 1 222.11 310.47 93.26 o
-7 16 1 749.80 1157.28 117.70 o
-2 2 2 462.53 3040.59 48.60 o
-1 3 2 1107.25 1763.90 27.51 o
-3 4 2 62514.93 64368.56 247.30 o
0 4 2 1905.81 413.73 35.16 o
-5 5 2 871.55 1624.55 45.00 o
-2 5 2 15750.79 23986.35 132.02 o
-4 6 2 21386.10 29037.15 155.38 o
-1 6 2 38642.40 41271.94 198.50 o
-6 7 2 90459.87 92520.98 362.39 o
-3 7 2 73632.85 79987.76 328.57 o
0 7 2 8325.05 10868.98 147.81 o
-8 8 2 428.17 177.02 48.73 o
-5 8 2 90201.80 88363.96 384.33 o
-2 8 2 34642.10 39751.93 212.93 o
-7 9 2 9005.43 7831.36 141.58 o
-4 9 2 78879.87 88728.27 398.29 o
-1 9 2 5694.95 4604.56 93.99 o
-9 10 2 5869.68 3856.21 93.60 o
-6 10 2 14391.14 15419.26 150.03 o
-3 10 2 9534.79 8884.67 128.46 o
0 10 2 143.42 205.51 66.30 o
-11 11 2 8773.15 7787.71 203.82 o
-8 11 2 5065.00 4191.18 99.10 o
-5 11 2 15102.96 14652.19 176.74 o
-2 11 2 5764.78 5716.32 114.16 o
-10 12 2 6407.96 5346.69 173.46 o
-7 12 2 315.89 207.05 53.69 o
-4 12 2 2408.05 2584.45 91.85 o
-1 12 2 15272.44 14730.45 200.06 o
-12 13 2 8711.36 10254.20 219.18 o
-9 13 2 5942.05 5109.82 132.88 o
-6 13 2 2575.16 3064.05 113.92 o
-3 13 2 10054.00 10264.80 171.06 o
0 13 2 7215.61 7230.01 249.58 o
-14 14 2 7247.35 9287.20 393.16 o
-11 14 2 4527.63 4468.43 190.49 o
-8 14 2 5546.49 5507.96 208.46 o
-5 14 2 4541.43 4860.28 271.17 o
-2 14 2 4031.75 4139.97 152.89 o
-13 15 2 2202.89 2733.67 165.00 o
-10 15 2 3462.19 3577.25 160.56 o
-7 15 2 5350.39 6058.01 189.17 o
-4 15 2 6507.72 7325.82 238.96 o
-9 16 2 4231.22 4703.20 182.33 o
-6 16 2 2779.10 3316.37 161.10 o
-1 2 3 7380.01 5329.49 45.06 o
-2 4 3 77629.32 65562.08 248.85 o
-4 5 3 6835.26 5127.58 56.35 o
-1 5 3 34.22 123.04 17.60 o
-3 6 3 30465.57 19498.55 119.83 o
-5 7 3 3820.97 2555.01 64.38 o
-2 7 3 861.65 1717.79 42.95 o
-7 8 3 16918.48 14214.74 120.81 o
-4 8 3 154.54 96.54 28.78 o
-1 8 3 830.54 797.63 46.24 o
-6 9 3 1402.70 1955.97 56.57 o
-3 9 3 22371.03 24531.03 183.15 o
-8 10 3 1522.90 1918.70 71.58 o
-5 10 3 52.14 144.78 38.43 o
-2 10 3 3023.01 3132.01 85.40 o
-10 11 3 3236.43 3344.90 99.84 o
-7 11 3 865.85 1189.03 67.44 o
-4 11 3 308.39 403.14 50.78 o
-1 11 3 10.41 136.49 49.64 o
-9 12 3 207.65 260.54 54.07 o
-6 12 3 148.05 295.72 58.75 o
-3 12 3 317.57 536.63 61.57 o
-11 13 3 2444.53 2784.98 117.19 o
-8 13 3 3.05 -0.21 56.00 o
-5 13 3 69.55 66.36 58.53 o
-2 13 3 802.25 576.43 78.43 o
-13 14 3 208.82 135.59 80.45 o
-10 14 3 688.26 822.08 90.84 o
-7 14 3 457.01 616.53 85.71 o
-4 14 3 0.93 50.14 61.29 o
-1 14 3 137.99 144.34 85.60 o
-12 15 3 338.15 401.90 117.57 o
-9 15 3 561.62 656.93 97.68 o
-6 15 3 153.30 130.57 81.82 o
-3 15 3 1018.02 1127.25 138.35 o
-11 16 3 195.02 252.35 98.66 o
-8 16 3 103.36 39.95 102.40 o
-5 16 3 180.86 208.87 96.21 o
0 2 4 46688.85 30471.16 233.68 o
-2 3 4 46020.33 45308.80 188.21 o
-4 4 4 98056.50 84538.77 406.09 o
-1 4 4 80196.17 67248.11 255.83 o
-3 5 4 120763.23 122313.47 418.48 o
0 5 4 2521.54 3707.56 78.37 o
-5 6 4 438.22 373.03 26.26 o
-2 6 4 2730.45 2988.76 48.42 o
-7 7 4 3497.86 5817.97 112.22 o
-4 7 4 7480.78 9009.89 90.69 o
-1 7 4 2710.68 2411.07 46.35 o
-6 8 4 109.28 198.82 28.09 o
-3 8 4 50934.23 49767.96 261.12 o
0 8 4 19252.88 19828.07 254.02 o
-8 9 4 2277.88 1939.94 66.88 o
-5 9 4 34846.64 36317.23 220.06 o
-2 9 4 3606.71 3395.84 81.53 o
-10 10 4 3669.89 3076.01 144.07 o
-7 10 4 16548.93 15813.68 159.41 o
-4 10 4 10299.15 9709.07 126.17 o
-1 10 4 605.80 450.51 50.11 o
-9 11 4 3794.80 4768.89 106.50 o
-6 11 4 79.35 138.80 39.85 o
-3 11 4 586.16 408.49 51.41 o
0 11 4 810.55 908.72 101.24 o
-11 12 4 4221.77 3347.42 113.58 o
-8 12 4 2271.35 2442.40 111.22 o
-5 12 4 876.84 660.69 62.02 o
-2 12 4 4262.91 3835.86 110.33 o
-13 13 4 646.18 377.07 136.98 o
-10 13 4 2896.24 3281.54 121.71 o
-7 13 4 693.91 964.43 85.82 o
-4 13 4 22.10 -26.86 53.23 o
-1 13 4 2517.63 2904.32 115.99 o
-12 14 4 725.99 432.40 94.73 o
-9 14 4 2625.82 3188.76 130.99 o
-6 14 4 817.24 527.40 82.59 o
-3 14 4 1910.13 1905.80 108.22 o
0 14 4 2675.93 3491.54 277.69 o
-11 15 4 206.14 236.52 85.91 o
-8 15 4 1874.70 2032.69 130.40 o
-5 15 4 2617.92 2282.67 142.63 o
-2 15 4 512.04 688.69 105.23 o
-10 16 4 1100.29 1060.84 115.77 o
-7 16 4 1854.71 1602.76 131.47 o
-1 3 5 5102.79 2234.03 38.56 o
-3 4 5 311280.84 323305.19 988.69 o
-2 5 5 1363.94 534.89 23.04 o
-4 6 5 22.98 105.27 27.30 o
-1 6 5 3109.38 3019.67 48.90 o
-6 7 5 797.88 736.19 32.17 o
-3 7 5 10238.73 7214.32 76.26 o
-5 8 5 8198.57 7120.49 114.17 o
-2 8 5 34942.22 32299.26 195.35 o
-7 9 5 567.48 614.23 42.86 o
-4 9 5 3709.23 3696.11 102.10 o
-1 9 5 974.20 825.86 51.08 o
-9 10 5 646.79 561.41 51.20 o
-6 10 5 256.92 194.10 37.13 o
-3 10 5 8464.86 7993.14 122.97 o
-8 11 5 1749.73 1542.53 72.80 o
-5 11 5 137.66 181.05 45.74 o
-2 11 5 12.60 -58.22 40.39 o
-10 12 5 2027.41 1948.23 91.01 o
-7 12 5 1177.16 1146.98 74.61 o
-4 12 5 295.20 248.16 51.87 o
-1 12 5 0.00 68.61 52.26 o
-12 13 5 710.00 438.29 103.99 o
-9 13 5 5452.71 4938.19 139.08 o
-6 13 5 5365.37 5410.61 151.86 o
-3 13 5 4.88 31.49 55.94 o
-11 14 5 191.38 77.46 69.70 o
-8 14 5 449.99 361.61 76.20 o
-5 14 5 0.05 -17.46 59.69 o
-2 14 5 268.34 289.87 76.82 o
-13 15 5 336.83 166.59 95.48 o
-10 15 5 713.81 557.65 95.95 o
-7 15 5 312.52 502.69 93.52 o
-4 15 5 174.98 203.15 84.96 o
-9 16 5 113.52 175.06 88.53 o
-6 16 5 923.38 912.65 113.40 o
-1 2 6 8784.60 7707.00 56.47 o
-3 3 6 118258.59 113186.11 531.61 o
0 3 6 209240.52 219649.89 1192.92 o
-2 4 6 130442.79 160752.41 551.06 o
-4 5 6 655.88 255.63 18.99 o
-1 5 6 115.54 226.56 23.43 o
-6 6 6 50049.57 57095.67 330.43 o
-3 6 6 7308.83 5477.28 82.42 o
0 6 6 12603.34 13635.83 153.26 o
-5 7 6 231.84 107.17 33.42 o
-2 7 6 20445.03 21757.04 142.02 o
-7 8 6 9.02 51.82 26.67 o
-4 8 6 29379.88 29538.05 184.02 o
-1 8 6 9943.61 10162.40 118.91 o
-9 9 6 2359.06 1345.78 92.17 o
-6 9 6 3227.84 2987.91 78.63 o
-3 9 6 691.73 595.92 43.93 o
0 9 6 18000.68 19716.71 310.96 o
-8 10 6 1186.46 2145.39 73.42 o
-5 10 6 1987.55 1941.85 62.47 o
-2 10 6 9693.53 9384.15 134.43 o
-10 11 6 5057.94 5710.72 140.04 o
-7 11 6 58.94 157.60 64.45 o
-4 11 6 3921.85 4026.43 97.35 o
-1 11 6 584.35 741.27 63.79 o
-12 12 6 846.98 1025.79 126.94 o
-9 12 6 7966.82 7966.38 152.03 o
-6 12 6 2353.57 2025.14 87.22 o
-3 12 6 338.46 167.32 51.24 o
0 12 6 1690.68 1351.18 136.01 o
-11 13 6 2308.08 2381.88 120.93 o
-8 13 6 3097.47 2697.45 110.74 o
-5 13 6 113.82 153.81 57.04 o
-2 13 6 3083.76 2950.96 113.77 o
-13 14 6 1370.76 1589.14 124.10 o
-10 14 6 26.58 -85.69 62.41 o
-7 14 6 1896.12 1721.87 129.40 o
-4 14 6 920.18 897.17 84.41 o
-1 14 6 215.69 192.04 81.09 o
-12 15 6 23.36 -112.62 75.08 o
-9 15 6 230.02 122.03 75.66 o
-6 15 6 2847.17 2663.89 141.81 o
-3 15 6 16.90 -60.87 80.18 o
-11 16 6 611.05 593.76 159.05 o
-8 16 6 1826.87 1829.40 134.08 o
-5 16 6 8.71 -77.74 87.15 o
-2 3 7 728.45 1179.63 23.34 o
-1 4 7 104680.98 115777.73 418.21 o
-3 5 7 39190.94 43900.55 186.77 o
-5 6 7 1680.93 1620.32 36.91 o
-2 6 7 2260.58 3785.07 53.15 o
-4 7 7 166.91 5.75 18.06 o
-1 7 7 3588.09 4308.79 68.92 o
-6 8 7 5350.58 6182.32 88.18 o
-3 8 7 9484.39 10097.34 96.96 o
-8 9 7 3585.60 3410.24 77.94 o
-5 9 7 5067.22 6090.29 90.82 o
-2 9 7 1221.97 1267.41 58.06 o
-7 10 7 2150.49 2414.19 75.18 o
-4 10 7 0.97 24.96 36.80 o
-1 10 7 1284.85 1200.07 63.28 o
-9 11 7 389.02 378.54 52.84 o
-6 11 7 245.00 173.90 44.45 o
-3 11 7 423.70 252.39 48.63 o
-11 12 7 1791.50 1582.61 92.84 o
-8 12 7 185.44 280.24 58.60 o
-5 12 7 541.38 586.72 63.20 o
-2 12 7 31.57 58.23 51.83 o
-10 13 7 384.74 414.33 75.43 o
-7 13 7 101.21 102.10 61.77 o
-4 13 7 3479.48 3371.59 115.44 o
-1 13 7 1.49 -5.16 61.73 o
-12 14 7 3.39 -104.04 69.36 o
-9 14 7 213.02 47.74 63.76 o
-6 14 7 31.05 -17.53 62.36 o
-3 14 7 5.56 -40.04 61.53 o
-11 15 7 189.95 172.31 85.48 o
-8 15 7 777.66 918.13 98.83 o
-5 15 7 867.84 1129.68 100.89 o
-2 15 7 104.00 111.43 85.62 o
-10 16 7 164.92 237.74 87.42 o
-7 16 7 63.28 -41.76 82.99 o
0 1 8 56304.54 67610.07 391.89 o
-2 2 8 621.32 571.58 24.38 o
-1 3 8 59759.47 76490.44 305.49 o
-3 4 8 2088.85 1262.00 28.75 o
0 4 8 169718.70 163942.61 811.57 o
-5 5 8 112307.02 113992.65 543.92 o
-2 5 8 29895.19 34887.90 165.10 o
-4 6 8 1439.75 1945.41 38.90 o
-1 6 8 44338.78 48098.37 225.63 o
-6 7 8 1177.58 1547.19 39.07 o
-3 7 8 16727.97 18712.44 129.12 o
0 7 8 5039.08 6695.98 133.31 o
-8 8 8 35526.44 39367.25 433.91 o
-5 8 8 34523.87 35380.69 207.51 o
-2 8 8 22989.98 21610.66 154.20 o
-7 9 8 41996.54 46639.63 284.70 o
-4 9 8 2281.55 1882.07 57.26 o
-1 9 8 400.63 379.05 42.06 o
-9 10 8 16715.28 19270.91 203.08 o
-6 10 8 12907.45 12857.76 137.06 o
-3 10 8 7241.36 6894.41 128.89 o
0 10 8 10117.99 8960.58 205.11 o
-11 11 8 464.82 555.99 86.76 o
-8 11 8 2435.81 2981.65 105.58 o
-5 11 8 2515.44 2646.31 81.96 o
-2 11 8 2114.63 1550.75 72.76 o
-10 12 8 20.29 -54.55 51.29 o
-7 12 8 1131.55 1443.25 95.24 o
-4 12 8 17189.35 15398.16 195.65 o
-1 12 8 3199.20 3041.87 111.18 o
-12 13 8 811.64 550.44 83.12 o
-9 13 8 1303.70 1211.70 87.39 o
-6 13 8 334.37 250.44 66.20 o
-3 13 8 5437.96 5102.62 136.51 o
0 13 8 472.19 368.28 116.10 o
-14 14 8 625.31 570.59 146.55 o
-11 14 8 3113.83 3229.77 149.44 o
-8 14 8 1893.66 1762.15 108.21 o
-5 14 8 5619.64 5570.20 216.77 o
-2 14 8 4437.60 4475.08 215.39 o
-13 15 8 1159.24 1158.65 129.78 o
-10 15 8 3848.32 3726.65 157.74 o
-7 15 8 853.48 775.46 97.59 o
-4 15 8 2058.82 1805.07 120.17 o
-9 16 8 1203.60 1191.38 121.10 o
-6 16 8 1584.79 1461.00 124.28 o
-1 2 9 3.92 -20.30 13.54 o
-2 4 9 28539.86 35583.70 162.23 o
-4 5 9 1632.64 2219.83 54.71 o
-1 5 9 4975.84 3745.77 51.57 o
-3 6 9 1870.02 462.74 25.94 o
-5 7 9 1967.91 976.26 33.41 o
-2 7 9 1266.97 806.40 32.61 o
-7 8 9 2510.90 2463.43 55.88 o
-4 8 9 3476.39 2334.74 51.43 o
-1 8 9 1192.83 1297.30 52.73 o
-6 9 9 315.22 435.06 37.28 o
-3 9 9 4292.44 3751.33 84.42 o
-8 10 9 213.31 158.60 39.38 o
-5 10 9 73.67 93.57 37.29 o
-2 10 9 1181.60 1252.19 63.25 o
-10 11 9 140.82 153.19 52.86 o
-7 11 9 1525.19 1526.82 67.28 o
-4 11 9 6782.78 6532.62 118.28 o
-1 11 9 753.85 685.21 63.37 o
-9 12 9 130.36 14.65 51.91 o
-6 12 9 2.34 -66.40 44.27 o
-3 12 9 350.41 182.40 54.68 o
-11 13 9 21.21 9.02 65.33 o
-8 13 9 630.08 606.63 77.36 o
-5 13 9 168.40 87.98 56.42 o
-2 13 9 194.71 217.37 62.85 o
-13 14 9 136.22 137.79 85.94 o
-10 14 9 1138.54 895.78 93.59 o
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