#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/80/2228079.hkl $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2228079_Fobs
loop_
_publ_author_name
'Asif, Iram'
'Mahmood, Rashid'
'Stoeckli-Evans, Helen'
'Mateen, Muhammad'
'Ahmad, Saeed'
_publ_section_title
;
 Hexakis(<i>N</i>,<i>N</i>'-dimethylthiourea-\k<i>S</i>)nickel(II)
 nitrate
;
_journal_coeditor_code           WM2412
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1393
_journal_page_last               m1394
_journal_volume                  66
_journal_year                    2010
_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                   13.7166
_cell_length_b                   13.7166
_cell_length_c                   35.3320
_exptl_crystal_F_000             2556.00
_reflns_d_resolution_high        0.8217
_[local]_cod_data_source_file    wm2412Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' SD102 IPDS2 -50DEGC    NEW: R-3C'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            562.82
_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'
'y, x, -z+1/2'
'-x+y, -x, z'
'-x, -x+y, -z+1/2'
'x-y, -y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'-x+y+2/3, -x+1/3, z+1/3'
'-x+2/3, -x+y+1/3, -z+5/6'
'x-y+2/3, -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'
'y+1/3, x+2/3, -z+7/6'
'-x+y+1/3, -x+2/3, z+2/3'
'-x+1/3, -x+y+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'-y, -x, z-1/2'
'x-y, x, -z'
'x, x-y, z-1/2'
'-x+y, y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'x-y+2/3, x+1/3, -z+1/3'
'x+2/3, x-y+1/3, z-1/6'
'-x+y+2/3, 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'
'-y+1/3, -x+2/3, z+1/6'
'x-y+1/3, x+2/3, -z+2/3'
'x+1/3, x-y+2/3, z+1/6'
'-x+y+1/3, 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 70830.92 77256.91 878.29 o
0 3 0 1680.38 1770.81 299.86 o
-2 4 0 254876.45 244120.52 1853.89 o
-1 5 0 5954.46 6583.49 375.30 o
-3 6 0 23105.24 20570.15 481.62 o
0 6 0 55.86 -37.24 215.82 o
-2 7 0 23714.48 24210.24 273.77 o
-4 8 0 142398.00 143098.80 973.10 o
-1 8 0 1727.68 1916.55 222.72 o
-3 9 0 57906.16 56616.31 1488.78 o
0 9 0 3314.95 3341.72 337.10 o
-5 10 0 101707.24 98478.63 790.71 o
-2 10 0 234.37 254.70 186.80 o
-4 11 0 5366.83 5471.00 250.74 o
-1 11 0 10018.19 10100.36 203.11 o
-6 12 0 7884.43 7873.01 397.26 o
-3 12 0 3830.23 3830.26 184.78 o
0 12 0 31139.87 30927.01 427.82 o
-5 13 0 1141.75 1551.81 355.56 o
-2 13 0 4488.76 4657.85 226.34 o
-7 14 0 10309.90 10659.58 432.60 o
-4 14 0 1680.51 1710.59 272.77 o
-1 14 0 19114.52 19701.15 263.14 o
-6 15 0 7425.02 7543.61 304.06 o
-3 15 0 1312.91 1474.92 239.44 o
-5 16 0 606.87 420.65 309.45 o
-2 3 1 6295.58 6055.17 248.56 o
-1 4 1 97061.02 95293.84 990.93 o
-3 5 1 15282.09 16049.97 262.20 o
-5 6 1 2544.02 2761.20 193.49 o
-2 6 1 10.14 135.25 157.70 o
-4 7 1 2019.18 1717.35 185.25 o
-1 7 1 8122.39 7962.31 253.33 o
-6 8 1 2.08 18.88 148.19 o
-3 8 1 164.25 159.53 170.52 o
-8 9 1 331.00 379.32 178.77 o
-5 9 1 380.22 439.26 214.76 o
-2 9 1 571.61 572.12 215.50 o
-7 10 1 106.66 195.25 220.80 o
-4 10 1 339.15 362.19 221.01 o
-1 10 1 4137.29 4360.73 207.74 o
-9 11 1 385.18 592.41 161.63 o
-6 11 1 251.48 120.29 228.62 o
-3 11 1 0.22 39.51 162.61 o
-11 12 1 57.65 343.84 204.12 o
-8 12 1 92.80 133.44 196.13 o
-5 12 1 283.39 388.99 336.46 o
-2 12 1 399.12 597.50 201.23 o
-10 13 1 3043.01 2814.21 215.70 o
-7 13 1 2240.71 2323.75 255.55 o
-4 13 1 239.81 654.19 271.69 o
-1 13 1 1342.93 1023.72 228.91 o
-12 14 1 0.70 -195.95 231.44 o
-9 14 1 231.97 312.98 265.24 o
-6 14 1 2540.47 2232.06 386.12 o
-3 14 1 2703.83 2397.96 197.31 o
-11 15 1 47.88 235.47 284.28 o
-8 15 1 270.83 537.64 395.67 o
-5 15 1 148.81 498.46 228.52 o
-2 15 1 614.02 603.54 249.86 o
-10 16 1 19.74 227.50 323.44 o
-7 16 1 451.36 672.61 432.60 o
-4 16 1 956.58 759.19 445.65 o
-2 2 2 2953.57 2824.86 281.13 o
-1 3 2 1773.87 1380.43 213.04 o
-3 4 2 2550.70 3443.21 430.21 o
-5 5 2 80983.96 87066.23 715.58 o
-2 5 2 7056.36 7309.64 205.72 o
-4 6 2 59300.09 59499.03 500.76 o
-1 6 2 10820.84 10191.65 330.73 o
-6 7 2 24025.86 24636.88 378.32 o
-3 7 2 49597.30 48447.10 593.01 o
0 7 2 53179.32 52106.11 589.53 o
-8 8 2 9.60 9.55 308.45 o
-5 8 2 53773.01 54702.64 691.24 o
-2 8 2 2347.81 2310.45 218.96 o
-7 9 2 720.94 754.34 154.57 o
-4 9 2 132444.50 133381.34 3396.64 o
-1 9 2 1303.97 1183.37 223.62 o
-9 10 2 2467.96 2477.12 296.83 o
-6 10 2 22101.80 22323.85 319.76 o
-3 10 2 671.20 591.49 225.87 o
0 10 2 2162.85 1969.13 339.01 o
-11 11 2 4818.82 4784.35 367.34 o
-8 11 2 6570.86 6770.01 208.72 o
-5 11 2 8433.32 8228.63 263.88 o
-2 11 2 4977.03 5074.69 205.27 o
-10 12 2 7559.48 7812.84 220.65 o
-7 12 2 106.55 123.80 245.90 o
-4 12 2 19336.29 18463.19 439.92 o
-1 12 2 24536.96 24473.43 273.29 o
-12 13 2 19344.63 19967.99 271.09 o
-9 13 2 225.62 301.66 175.65 o
-6 13 2 44.73 415.41 355.56 o
-3 13 2 1345.38 2080.90 215.12 o
0 13 2 31824.99 31397.56 379.90 o
-14 14 2 4354.32 4574.94 262.13 o
-11 14 2 1028.85 1230.96 224.44 o
-8 14 2 1171.98 1434.67 456.15 o
-5 14 2 2994.73 3316.89 388.03 o
-2 14 2 10307.45 10156.95 231.39 o
-13 15 2 1144.67 1059.06 213.55 o
-10 15 2 2182.07 2243.56 287.41 o
-7 15 2 308.18 700.62 396.31 o
-4 15 2 2132.11 2229.12 292.01 o
-9 16 2 7200.09 7014.18 453.29 o
-6 16 2 4391.64 4226.72 327.55 o
-1 2 3 14221.28 13962.75 370.01 o
-2 4 3 371.24 350.93 213.19 o
-4 5 3 29345.16 28524.56 285.80 o
-1 5 3 2707.81 2847.05 347.61 o
-3 6 3 3591.40 3749.78 197.06 o
-5 7 3 66.61 -24.75 141.23 o
-2 7 3 4099.21 3942.43 250.15 o
-7 8 3 1469.40 1197.41 221.37 o
-4 8 3 4794.19 4910.07 245.03 o
-1 8 3 9232.47 9102.69 224.51 o
-6 9 3 4209.38 4372.21 195.89 o
-3 9 3 542.78 864.07 218.30 o
-8 10 3 3455.80 3541.85 198.84 o
-5 10 3 493.42 604.59 241.65 o
-2 10 3 1624.22 1385.96 191.73 o
-10 11 3 4159.41 4167.06 209.91 o
-7 11 3 343.86 437.06 171.79 o
-4 11 3 3073.90 3239.54 342.19 o
-1 11 3 959.74 1067.56 210.51 o
-9 12 3 2422.26 2490.84 259.07 o
-6 12 3 537.64 579.88 244.10 o
-3 12 3 1040.41 1238.30 177.46 o
-11 13 3 1487.26 1500.83 171.14 o
-8 13 3 719.09 772.09 200.71 o
-5 13 3 133.75 193.22 357.79 o
-2 13 3 939.49 1219.17 215.55 o
-13 14 3 840.54 976.20 236.60 o
-10 14 3 2089.71 2221.67 192.21 o
-7 14 3 829.30 799.62 386.76 o
-4 14 3 172.45 30.05 266.72 o
-1 14 3 247.43 478.86 236.82 o
-12 15 3 179.29 58.09 239.94 o
-9 15 3 209.22 179.01 228.52 o
-6 15 3 38.90 11.14 396.94 o
-3 15 3 588.04 805.38 240.89 o
-11 16 3 635.23 594.30 334.15 o
-8 16 3 503.59 402.99 439.28 o
-5 16 3 492.62 520.11 306.34 o
-1 1 4 316761.44 308731.06 8709.39 o
-2 3 4 117994.55 119552.51 1532.43 o
-4 4 4 41791.76 41416.93 570.75 o
-1 4 4 1978.98 2184.23 253.45 o
-3 5 4 36146.74 37325.21 454.53 o
-5 6 4 9564.94 8701.05 173.18 o
-2 6 4 31.21 60.83 213.21 o
-7 7 4 10908.54 10824.47 359.38 o
-4 7 4 10302.02 9463.27 197.11 o
-1 7 4 77077.47 81321.19 780.52 o
-6 8 4 2822.84 2586.68 134.28 o
-3 8 4 82862.86 81861.76 506.63 o
0 8 4 65855.35 66661.60 614.04 o
-8 9 4 46191.44 48241.52 370.36 o
-5 9 4 41037.21 41092.73 501.04 o
-2 9 4 22174.60 22424.41 314.74 o
-10 10 4 2134.38 1881.59 237.15 o
-7 10 4 1539.65 1566.97 160.90 o
-4 10 4 13387.10 12865.85 375.94 o
-1 10 4 24227.83 25682.52 413.60 o
-9 11 4 33536.19 33034.53 280.46 o
-6 11 4 8388.17 8264.43 232.10 o
-3 11 4 91.72 51.27 251.14 o
0 11 4 1226.74 1135.45 350.15 o
-11 12 4 6701.00 6225.87 200.29 o
-8 12 4 36268.60 35410.02 394.23 o
-5 12 4 1309.48 1155.82 242.88 o
-2 12 4 105.38 88.88 201.85 o
-13 13 4 36614.26 36184.11 401.23 o
-10 13 4 10837.38 10765.07 245.54 o
-7 13 4 16054.03 16495.49 564.22 o
-4 13 4 11812.91 11643.82 322.78 o
-1 13 4 2267.32 2754.76 224.64 o
-12 14 4 6758.86 6381.26 244.57 o
-9 14 4 12090.47 11819.13 560.08 o
-6 14 4 19.54 343.79 377.53 o
-3 14 4 124.11 220.09 223.66 o
0 14 4 5419.05 5746.49 317.92 o
-11 15 4 2344.98 2051.32 240.39 o
-8 15 4 6099.11 6370.06 248.96 o
-5 15 4 2107.08 2433.74 288.08 o
-2 15 4 4335.59 4878.99 203.24 o
-10 16 4 12.89 189.67 329.15 o
-7 16 4 7961.39 7632.36 458.06 o
-1 3 5 11545.87 11715.61 406.74 o
-3 4 5 22392.64 21700.12 272.60 o
-2 5 5 1104.10 1265.65 248.08 o
-4 6 5 6438.63 6635.97 154.40 o
-1 6 5 6690.09 6774.21 227.02 o
-6 7 5 1089.59 1356.93 181.76 o
-3 7 5 302.99 272.48 214.55 o
-5 8 5 1.41 2.06 160.53 o
-2 8 5 96.17 166.03 220.32 o
-7 9 5 2.14 -63.93 154.87 o
-4 9 5 811.24 928.22 314.18 o
-1 9 5 1156.79 1553.34 184.06 o
-9 10 5 546.42 564.09 367.02 o
-6 10 5 2107.03 2261.46 190.51 o
-3 10 5 13.33 -88.98 215.83 o
-8 11 5 596.63 499.61 189.02 o
-5 11 5 973.85 923.13 323.73 o
-2 11 5 435.37 407.24 192.95 o
-10 12 5 1768.00 1764.22 180.91 o
-7 12 5 744.83 636.32 152.37 o
-4 12 5 169.00 368.93 336.46 o
-1 12 5 2890.16 2875.84 213.66 o
-12 13 5 1451.19 1452.78 197.85 o
-9 13 5 725.34 1050.44 191.75 o
-6 13 5 416.35 64.94 256.88 o
-3 13 5 69.03 287.31 183.56 o
-11 14 5 1335.02 1259.80 179.71 o
-8 14 5 27.50 205.47 190.67 o
-5 14 5 735.41 725.13 372.75 o
-2 14 5 284.56 577.27 230.93 o
-13 15 5 665.30 808.11 215.89 o
-10 15 5 2105.02 2148.99 294.44 o
-7 15 5 3.34 342.19 400.45 o
-4 15 5 691.14 735.65 291.00 o
-9 16 5 886.94 1074.01 419.23 o
-6 16 5 1479.49 1224.58 437.05 o
0 0 6 112600.91 105602.09 914.85 o
-1 2 6 48757.38 50038.66 571.24 o
-3 3 6 175610.14 182305.84 3332.50 o
-2 4 6 130768.62 134245.72 906.89 o
-4 5 6 191531.41 187406.89 1939.83 o
-1 5 6 40547.30 43009.20 446.44 o
-6 6 6 85472.11 89029.30 674.52 o
-3 6 6 23364.69 22712.88 280.10 o
-5 7 6 13910.13 13827.56 175.53 o
-2 7 6 22623.50 25144.38 312.63 o
-7 8 6 3698.26 4040.08 194.14 o
-4 8 6 19514.08 19384.07 760.94 o
-1 8 6 28456.93 26816.17 334.30 o
-9 9 6 6472.07 6043.30 272.80 o
-6 9 6 6971.19 6616.81 163.30 o
-3 9 6 2913.04 3003.54 255.95 o
0 9 6 34798.73 35587.85 525.86 o
-8 10 6 705.63 1051.49 144.86 o
-5 10 6 9728.91 10059.23 357.15 o
-2 10 6 41365.43 42650.78 383.06 o
-10 11 6 2984.70 3016.10 203.80 o
-7 11 6 33432.47 33355.56 353.05 o
-4 11 6 183.61 -58.89 330.10 o
-1 11 6 6526.28 6615.90 219.05 o
-12 12 6 242.85 375.94 364.48 o
-9 12 6 47679.03 49034.52 854.76 o
-6 12 6 9752.62 9448.37 293.81 o
-3 12 6 1485.15 1465.88 206.41 o
0 12 6 6180.04 6042.36 286.31 o
-11 13 6 717.80 823.76 198.75 o
-8 13 6 44179.72 43144.45 332.06 o
-5 13 6 376.85 205.95 362.57 o
-2 13 6 2094.23 1747.72 223.39 o
-13 14 6 29.90 -98.61 251.57 o
-10 14 6 8118.58 8397.36 218.70 o
-7 14 6 8319.25 8751.25 415.09 o
-4 14 6 348.01 407.03 275.70 o
-1 14 6 2941.88 2809.59 192.05 o
-12 15 6 479.11 608.01 238.40 o
-9 15 6 3226.62 3602.74 288.08 o
-6 15 6 1013.54 1155.82 408.09 o
-3 15 6 12015.83 12217.19 278.95 o
-11 16 6 896.45 904.08 255.03 o
-8 16 6 279.96 398.06 301.19 o
-5 16 6 8038.34 8821.85 290.90 o
-2 3 7 90.89 172.28 177.26 o
-1 4 7 2534.45 2737.87 339.97 o
-3 5 7 215.66 427.77 146.11 o
-5 6 7 2198.91 2403.20 163.07 o
-2 6 7 14.16 -48.85 178.41 o
-4 7 7 7582.29 7890.19 193.80 o
-1 7 7 1987.20 1611.96 229.36 o
-6 8 7 3791.65 3500.39 168.36 o
-3 8 7 433.93 611.49 211.68 o
-8 9 7 136.57 214.43 222.92 o
-5 9 7 2851.67 2903.36 252.13 o
-2 9 7 2705.70 3232.10 253.72 o
-7 10 7 3.56 94.74 143.22 o
-4 10 7 2.22 79.90 213.59 o
-1 10 7 4773.32 5081.61 217.34 o
-9 11 7 1303.57 1171.35 167.13 o
-6 11 7 3412.40 3285.06 343.79 o
-3 11 7 65.41 148.70 294.45 o
-11 12 7 1018.55 1048.75 211.14 o
-8 12 7 464.28 367.41 156.04 o
-5 12 7 306.37 120.64 342.51 o
-2 12 7 1674.96 1381.50 212.08 o
-10 13 7 445.82 429.99 186.50 o
-7 13 7 638.77 770.16 208.81 o
-4 13 7 53.99 -227.28 357.47 o
-1 13 7 0.64 106.72 234.58 o
-12 14 7 289.06 336.77 231.18 o
-9 14 7 1090.69 1220.30 286.85 o
-6 14 7 83.13 -325.64 377.21 o
-3 14 7 524.95 709.14 196.61 o
-11 15 7 260.01 601.14 392.49 o
-8 15 7 15.55 91.35 226.99 o
-5 15 7 185.18 174.44 408.40 o
-2 15 7 58.45 1.92 250.47 o
-10 16 7 2745.25 2525.23 300.81 o
-7 16 7 1992.46 2028.65 437.37 o
0 1 8 38319.17 40505.50 345.27 o
-2 2 8 25964.65 26747.01 333.05 o
-1 3 8 13338.71 13486.83 273.80 o
-3 4 8 140190.48 143001.16 2426.63 o
-5 5 8 72374.60 66998.20 1398.22 o
-2 5 8 77892.41 81913.90 638.23 o
-4 6 8 13320.63 13316.89 194.46 o
-1 6 8 2246.13 1600.88 215.66 o
-6 7 8 24344.22 23949.77 343.93 o
-3 7 8 1858.52 2230.15 223.78 o
-8 8 8 5522.83 6224.43 337.74 o
-5 8 8 8290.19 8040.68 157.16 o
-2 8 8 11228.22 11518.37 239.45 o
-7 9 8 625.99 713.07 157.36 o
-4 9 8 58.51 -19.74 230.46 o
-1 9 8 75602.12 74969.08 738.35 o
-9 10 8 7052.61 7044.10 251.42 o
-6 10 8 3158.58 3239.79 156.95 o
-3 10 8 37.13 308.96 248.87 o
0 10 8 6792.00 7772.74 383.89 o
-11 11 8 292.26 84.67 248.93 o
-8 11 8 32647.34 31716.64 268.38 o
-5 11 8 101.38 -32.47 323.09 o
-2 11 8 8387.85 8384.07 291.92 o
-10 12 8 3327.52 3460.27 210.72 o
-7 12 8 11302.55 11304.54 277.19 o
-4 12 8 4097.14 3496.11 264.84 o
-1 12 8 216.96 336.36 189.27 o
-12 13 8 913.82 1061.64 225.80 o
-9 13 8 24720.08 24472.89 259.33 o
-6 13 8 204.46 343.47 370.21 o
-3 13 8 52.28 217.73 186.22 o
0 13 8 669.49 462.30 227.89 o
-14 14 8 75.17 443.77 330.56 o
-11 14 8 3558.13 3393.13 246.96 o
-8 14 8 4777.62 4996.60 204.25 o
-5 14 8 131.67 330.42 371.16 o
-2 14 8 550.99 707.43 246.98 o
-13 15 8 12.79 94.60 265.16 o
-10 15 8 3640.49 3356.75 259.44 o
-7 15 8 387.16 705.71 419.39 o
-4 15 8 5775.96 5876.34 229.47 o
-9 16 8 2037.61 2038.20 315.77 o
-6 16 8 1663.29 1640.62 436.73 o
-1 2 9 1335.50 1241.45 144.04 o
-2 4 9 58.49 385.17 182.81 o
-4 5 9 13630.97 13688.67 196.84 o
-1 5 9 0.12 149.93 219.32 o
-3 6 9 781.92 1081.03 155.73 o
-5 7 9 1085.00 1096.51 144.83 o
-2 7 9 2070.98 2013.86 241.66 o
-7 8 9 2562.67 3071.89 185.34 o
-4 8 9 361.85 263.25 293.17 o
-1 8 9 772.44 950.73 220.31 o
-6 9 9 79.64 -77.21 166.60 o
-3 9 9 444.47 373.71 317.36 o
-8 10 9 2327.91 2264.43 200.88 o
-5 10 9 858.89 923.45 230.78 o
-2 10 9 43.44 139.88 231.11 o
-10 11 9 720.59 836.16 153.91 o
-7 11 9 19.86 -14.02 138.26 o
-4 11 9 1063.63 1224.26 334.24 o
-1 11 9 3558.82 3414.86 186.73 o
-9 12 9 21.33 197.89 182.31 o
-6 12 9 872.47 935.79 240.31 o
-3 12 9 263.47 140.38 272.42 o
-11 13 9 57.28 115.18 191.59 o
-8 13 9 13.76 131.94 363.52 o
-5 13 9 215.70 223.78 250.84 o
-2 13 9 2824.15 2659.03 239.67 o
-13 14 9 82.36 142.80 204.94 o
-10 14 9 813.35 779.82 238.17 o
-7 14 9 1495.86 1675.77 267.51 o
-4 14 9 444.03 343.15 277.89 o
-1 14 9 1064.84 883.88 188.16 o
-12 15 9 2137.13 1994.77 226.30 o
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