#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/08/2200816.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_2200816_Fobs
loop_
_publ_author_name
'Picard, S.'
'Gougeon, P.'
'Potel, M.'
_publ_section_title
;
 K~2~Mo~15~S~19~: a novel ternary reduced molybdenum sulfide containing
 Mo~6~ and Mo~9~ clusters
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i12
_journal_page_last               i14
_journal_volume                  58
_journal_year                    2002
_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                   9.3857
_cell_length_b                   9.3857
_cell_length_c                   56.2613
_exptl_crystal_F_000             5832.00
_reflns_d_resolution_high        0.6205
_[local]_cod_data_source_file    br6039Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title
'                                    cad4 in R -3 c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            2456.18
_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 283540.28 292648.25 2783.63 o
0 3 0 94058.27 106959.41 954.26 o
-2 4 0 1624997.00 1586843.00 9309.65 o
-1 5 0 139281.95 141183.84 1175.99 o
-3 6 0 1346.67 1555.56 371.98 o
0 6 0 5640332.50 5702381.00 17618.28 o
-2 7 0 282741.06 283254.72 1979.46 o
-4 8 0 469673.72 476246.16 4863.54 o
-1 8 0 232348.08 228222.80 2234.24 o
-3 9 0 67174.26 68925.22 1173.16 o
0 9 0 157711.38 159163.95 2367.34 o
-5 10 0 77064.33 76027.18 1954.75 o
-2 10 0 149343.20 156052.81 2031.58 o
-4 11 0 108855.01 112469.05 3369.18 o
-1 11 0 48289.72 49260.59 1319.90 o
-6 12 0 1052767.00 1074615.50 10508.38 o
-3 12 0 33656.15 33314.77 1597.49 o
0 12 0 553504.63 536302.75 5671.36 o
-5 13 0 184887.30 180605.25 4492.12 o
-2 13 0 138189.41 136737.61 4599.50 o
-7 14 0 70180.67 69989.97 2456.81 o
-4 14 0 46311.93 45642.95 1497.24 o
-6 15 0 100209.68 95961.04 2144.87 o
-2 3 1 41407.27 40248.79 484.60 o
-1 4 1 369322.41 367208.03 2736.30 o
-3 5 1 102155.07 100464.68 968.71 o
-5 6 1 107675.43 106668.81 1149.83 o
-2 6 1 1796.36 3916.82 293.24 o
-4 7 1 58950.20 61993.72 1171.00 o
-1 7 1 121052.11 121370.74 1367.26 o
-6 8 1 43288.29 41344.02 1658.69 o
-3 8 1 6720.27 7162.17 449.25 o
-8 9 1 8532.51 9123.97 592.75 o
-5 9 1 92017.95 90222.37 1317.80 o
-2 9 1 3796.62 4308.97 481.34 o
-7 10 1 103883.34 104039.59 1627.67 o
-4 10 1 81.87 414.79 628.68 o
-1 10 1 88238.59 84728.56 2629.96 o
-9 11 1 4780.63 4896.76 611.46 o
-6 11 1 13271.45 12905.91 722.34 o
-3 11 1 1093.87 216.53 860.44 o
-11 12 1 14740.96 14430.90 896.75 o
-8 12 1 72722.61 71920.87 2162.13 o
-5 12 1 50617.46 48810.09 1310.89 o
-2 12 1 17467.23 17024.89 913.62 o
-10 13 1 45206.95 45724.23 2028.00 o
-7 13 1 7721.61 7327.70 780.17 o
-4 13 1 20679.43 21408.18 980.40 o
-1 13 1 17299.18 18172.99 1879.67 o
-9 14 1 1856.46 1848.22 823.23 o
-6 14 1 21798.37 20753.19 1045.19 o
-3 14 1 374.74 982.94 949.24 o
-8 15 1 7521.63 7118.79 789.13 o
0 1 2 120066.95 122980.46 872.03 o
-2 2 2 9609.36 10678.48 275.18 o
-1 3 2 56132.02 56155.21 553.61 o
-3 4 2 20394.45 18796.68 425.42 o
0 4 2 9158.50 9021.79 534.00 o
-5 5 2 48094.83 49493.17 752.63 o
-2 5 2 66647.68 68215.79 806.47 o
-4 6 2 5305.98 5529.75 343.24 o
-1 6 2 31981.18 31221.24 659.80 o
-6 7 2 72304.48 75226.44 1214.84 o
-3 7 2 7472.16 7914.85 420.19 o
0 7 2 156375.70 158995.39 1840.45 o
-8 8 2 8.75 -246.98 951.65 o
-5 8 2 44716.10 43429.11 871.93 o
-2 8 2 11837.95 12326.83 534.33 o
-7 9 2 17964.98 18348.82 693.66 o
-4 9 2 24425.47 24923.73 1234.93 o
-1 9 2 27989.66 29247.02 1063.38 o
-9 10 2 5608.29 5678.91 568.79 o
-6 10 2 4855.26 5092.91 596.65 o
-3 10 2 6.46 578.83 482.11 o
0 10 2 39538.25 37181.23 1127.80 o
-11 11 2 54486.48 53439.94 1417.67 o
-8 11 2 39186.44 38295.86 2334.95 o
-5 11 2 21966.24 23354.13 1710.80 o
-2 11 2 55150.49 56782.16 1355.59 o
-10 12 2 4017.50 4934.29 597.05 o
-7 12 2 33434.35 34021.06 1413.84 o
-4 12 2 9945.94 10098.08 763.82 o
-1 12 2 15396.03 16703.55 885.21 o
-12 13 2 31394.22 31691.41 1340.65 o
-9 13 2 19394.22 19229.63 980.59 o
-6 13 2 84657.77 83485.79 4620.00 o
-3 13 2 1784.58 1186.21 1029.91 o
0 13 2 96701.92 97342.47 2128.28 o
-11 14 2 16353.63 14768.36 985.18 o
-8 14 2 28.18 774.42 630.07 o
-5 14 2 28531.44 27221.11 1938.01 o
-7 15 2 2505.38 3097.89 1577.29 o
-1 2 3 1663.58 3025.04 211.48 o
-2 4 3 21801.62 21956.37 565.79 o
-4 5 3 56449.63 60343.38 4443.89 o
-1 5 3 82877.53 80983.76 906.14 o
-3 6 3 0.07 7374.46 4142.33 o
-5 7 3 129699.90 129741.71 1519.88 o
-2 7 3 104263.01 107185.27 1241.74 o
-7 8 3 71792.39 70594.03 1158.17 o
-4 8 3 7405.02 8124.86 516.98 o
-1 8 3 67275.50 68456.51 2017.59 o
-6 9 3 2093.40 3327.58 782.61 o
-3 9 3 791.35 65.07 719.20 o
-8 10 3 34822.29 36394.27 1027.13 o
-5 10 3 191.47 -12.97 624.45 o
-2 10 3 3853.88 4316.05 1108.73 o
-10 11 3 101644.44 101403.06 1837.40 o
-7 11 3 95234.28 91372.45 1625.46 o
-4 11 3 77955.80 81186.10 3045.47 o
-1 11 3 92202.82 93879.20 1753.38 o
-9 12 3 331.63 -830.89 1275.31 o
-6 12 3 0.74 498.51 1089.24 o
-3 12 3 291.33 387.13 1149.71 o
-11 13 3 57304.52 54885.57 1589.83 o
-8 13 3 123578.18 122918.89 2139.37 o
-5 13 3 127463.66 124891.28 3386.40 o
-2 13 3 47949.70 50621.49 1851.61 o
-10 14 3 15664.26 16656.80 4114.38 o
-7 14 3 317.69 1318.33 570.17 o
-4 14 3 4108.24 5299.64 680.06 o
-9 15 3 660.83 1581.23 733.94 o
-6 15 3 380.36 542.62 829.32 o
-1 1 4 2779218.00 2742783.25 61554.09 o
0 2 4 146253.88 139368.69 979.73 o
-2 3 4 726047.25 715719.94 7039.81 o
-4 4 4 68098.95 70630.09 781.02 o
-1 4 4 809728.25 804460.56 8746.34 o
-3 5 4 590288.75 578097.00 3821.66 o
0 5 4 560028.50 551592.38 4025.24 o
-5 6 4 488927.06 483883.50 3425.75 o
-2 6 4 19120.73 19510.61 505.30 o
-7 7 4 1317595.13 1284363.00 8729.12 o
-4 7 4 111668.01 111444.48 1243.88 o
-1 7 4 924255.13 924168.25 7471.55 o
-6 8 4 74255.75 71639.39 1253.42 o
-3 8 4 73131.31 73777.80 1124.15 o
0 8 4 74068.55 74501.92 2576.60 o
-8 9 4 130117.99 131324.44 1751.97 o
-5 9 4 691917.75 690219.56 4846.56 o
-2 9 4 150725.03 150074.86 2028.31 o
-10 10 4 77038.47 74540.97 1515.09 o
-7 10 4 119074.65 117406.88 1715.45 o
-4 10 4 53142.78 52357.32 1157.53 o
-1 10 4 375888.50 374641.59 3210.02 o
-9 11 4 98390.51 98393.90 2722.19 o
-6 11 4 156193.66 156801.52 2069.16 o
-3 11 4 11797.79 12709.93 715.77 o
0 11 4 60701.83 71926.96 5309.71 o
-11 12 4 58113.86 56476.86 1506.14 o
-8 12 4 43257.35 42016.94 1244.26 o
-5 12 4 115048.48 123879.66 2003.93 o
-2 12 4 40.87 346.10 590.18 o
-13 13 4 186058.11 197708.88 5804.04 o
-10 13 4 17196.92 17680.92 969.27 o
-7 13 4 383899.47 387084.75 3700.83 o
-4 13 4 6378.21 6515.38 720.82 o
-1 13 4 202947.69 206069.17 5343.11 o
-9 14 4 1618.87 2605.70 642.90 o
-6 14 4 17955.36 21719.81 1899.02 o
-3 14 4 502.87 1757.84 1908.14 o
-8 15 4 58533.98 60805.92 1685.50 o
-1 3 5 48323.50 45058.17 535.38 o
-3 4 5 40364.45 39191.70 569.60 o
-2 5 5 82188.81 81163.67 1877.84 o
-4 6 5 6283.20 5577.79 351.70 o
-1 6 5 1140.04 1461.45 355.07 o
-6 7 5 11348.82 12119.05 686.17 o
-3 7 5 9077.87 8694.03 437.18 o
-5 8 5 30042.16 31674.32 767.15 o
-2 8 5 1939.68 2204.09 356.66 o
-7 9 5 212.83 135.27 694.82 o
-4 9 5 8463.31 8971.21 510.55 o
-1 9 5 2377.38 2515.47 457.40 o
-9 10 5 3662.54 3787.23 644.94 o
-6 10 5 2890.24 3947.03 467.06 o
-3 10 5 541.42 1244.93 1850.18 o
-8 11 5 18030.62 17481.57 939.89 o
-5 11 5 310.69 1016.07 472.14 o
-2 11 5 5540.12 6137.89 632.66 o
-10 12 5 5624.09 5368.38 668.92 o
-7 12 5 10454.53 11776.94 741.38 o
-4 12 5 0.80 311.82 762.74 o
-1 12 5 706.34 257.84 734.21 o
-12 13 5 2971.67 2521.67 1792.28 o
-9 13 5 954.63 1858.66 564.70 o
-6 13 5 7948.34 7312.53 719.07 o
-3 13 5 522.50 536.54 792.92 o
-11 14 5 13485.61 14062.17 1744.26 o
-8 14 5 2462.25 1973.90 1693.23 o
-5 14 5 3996.50 4085.67 693.46 o
-7 15 5 62.23 527.30 1089.91 o
0 0 6 84096.60 91971.76 755.94 o
-1 2 6 437.78 593.26 192.98 o
-3 3 6 187.43 632.00 630.41 o
0 3 6 17191.16 16680.97 379.33 o
-2 4 6 3641.32 3832.29 254.37 o
-4 5 6 626.59 -12.71 596.61 o
-1 5 6 454.20 140.09 431.24 o
-6 6 6 319.73 1154.98 560.37 o
-3 6 6 1173.57 1045.98 249.36 o
0 6 6 2.81 151.72 501.81 o
-5 7 6 4238.85 4690.65 541.10 o
-2 7 6 18234.58 18422.73 568.40 o
-7 8 6 535.12 760.72 874.37 o
-4 8 6 507.31 -737.40 737.40 o
-1 8 6 1072.95 1459.22 324.03 o
-9 9 6 360.87 243.53 773.01 o
-6 9 6 9752.59 10456.63 531.20 o
-3 9 6 1239.63 961.06 462.18 o
0 9 6 39177.54 39354.16 1056.31 o
-8 10 6 5413.76 6478.88 525.96 o
-5 10 6 2616.70 3764.58 406.40 o
-2 10 6 8717.73 8235.71 619.51 o
-10 11 6 444.41 718.75 579.97 o
-7 11 6 2961.92 2914.55 577.30 o
-4 11 6 304.46 1239.00 845.46 o
-1 11 6 824.50 2536.58 465.13 o
-12 12 6 3735.15 3365.89 690.01 o
-9 12 6 4943.72 4541.23 622.36 o
-6 12 6 6692.22 6556.32 674.55 o
-3 12 6 758.46 1509.23 486.68 o
0 12 6 11102.83 12345.53 871.09 o
-11 13 6 1487.18 2042.27 1536.20 o
-8 13 6 10173.20 11395.68 808.31 o
-5 13 6 13656.89 13342.28 1147.56 o
-2 13 6 13487.03 14475.70 904.48 o
-10 14 6 149.97 -456.54 988.90 o
-7 14 6 7491.46 7795.75 764.87 o
-4 14 6 178.35 -1234.60 2200.39 o
-2 3 7 433420.38 421016.16 3093.80 o
-1 4 7 1608602.00 1585670.50 10565.14 o
-3 5 7 706592.75 691090.00 4533.94 o
-5 6 7 248339.47 243714.55 2377.65 o
-2 6 7 884.18 2175.73 717.38 o
-4 7 7 290722.94 292449.94 2054.68 o
-1 7 7 275316.16 275278.41 2036.74 o
-6 8 7 65447.23 67723.36 2615.14 o
-3 8 7 143869.53 142864.03 1538.78 o
-8 9 7 53795.46 54664.57 1300.93 o
-5 9 7 512272.66 503543.16 4717.90 o
-2 9 7 34740.57 37275.15 972.43 o
-7 10 7 459136.03 459637.13 3366.49 o
-4 10 7 5636.71 11495.94 3840.86 o
-1 10 7 441752.00 435454.22 3833.96 o
-9 11 7 93149.87 94167.49 1734.74 o
-6 11 7 35699.61 38704.17 1104.07 o
-3 11 7 53020.36 66306.03 4279.44 o
-11 12 7 72218.07 71098.31 1709.61 o
-8 12 7 98186.03 95267.18 1817.81 o
-5 12 7 128265.45 125626.55 2963.21 o
-2 12 7 19801.85 20123.65 973.39 o
-10 13 7 147144.20 150528.73 2419.15 o
-7 13 7 27272.07 27880.00 1205.82 o
-4 13 7 67968.91 66979.67 1634.46 o
-1 13 7 41487.73 40702.61 1409.71 o
-9 14 7 24326.96 25331.90 1355.55 o
-6 14 7 60054.82 58853.27 1632.58 o
-3 14 7 15143.51 14683.14 969.70 o
-8 15 7 22388.98 22486.81 1210.03 o
0 1 8 215861.89 213383.14 4110.97 o
-2 2 8 33168.19 33639.78 438.24 o
-1 3 8 241321.67 242222.28 1778.63 o
-3 4 8 24564.07 25957.90 2468.80 o
0 4 8 48054.01 46313.26 813.15 o
-5 5 8 2986.14 3154.38 273.23 o
-2 5 8 341761.28 336082.63 3358.99 o
-4 6 8 709.90 1235.34 249.29 o
-1 6 8 47593.39 47409.25 800.37 o
-6 7 8 81704.36 81244.05 2168.80 o
-3 7 8 7782.26 9405.35 457.67 o
0 7 8 39586.84 40155.15 846.24 o
-8 8 8 3387.44 3463.23 555.57 o
-5 8 8 598440.56 597512.81 4239.18 o
-2 8 8 1425.67 2244.67 338.18 o
-7 9 8 17686.91 17439.27 698.80 o
-4 9 8 9527.30 10826.51 565.37 o
-1 9 8 191179.44 196222.47 2155.45 o
-9 10 8 64680.57 64535.52 1372.90 o
-6 10 8 82832.69 82319.26 1460.62 o
-3 10 8 34806.38 34721.41 987.87 o
0 10 8 220568.02 224679.44 2586.04 o
-11 11 8 921.25 2169.95 541.94 o
-8 11 8 226410.80 223603.02 3682.05 o
-5 11 8 1700.72 3340.29 956.51 o
-2 11 8 36006.50 36107.36 1178.70 o
-10 12 8 1816.90 3541.62 799.51 o
-7 12 8 22404.64 23045.45 985.86 o
-4 12 8 19741.34 19126.57 1411.06 o
-1 12 8 16401.41 16465.89 912.20 o
-12 13 8 31.22 103.01 1055.75 o
-9 13 8 1216.43 2052.14 701.58 o
-6 13 8 44.46 1495.94 577.59 o
-3 13 8 3677.27 4114.97 668.60 o
0 13 8 8.44 -1375.04 1375.04 o
-11 14 8 98095.95 98815.12 2143.31 o
-8 14 8 21425.88 23396.22 1083.13 o
-5 14 8 135270.16 138879.19 3178.27 o
-7 15 8 48599.14 47257.49 1568.15 o
-1 2 9 773.75 1683.72 872.00 o
-2 4 9 96773.89 94624.95 880.66 o
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-1 5 9 8.74 -429.93 429.93 o
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-5 7 9 343.53 37.96 541.06 o
-2 7 9 18.86 227.01 369.67 o
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-4 8 9 99956.83 101811.95 1308.09 o
-1 8 9 2774.94 2786.60 1437.23 o
-6 9 9 5144.93 4677.52 466.68 o
-3 9 9 3566.39 3594.77 625.63 o
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-5 10 9 13685.60 14570.27 668.41 o
-2 10 9 55163.72 55436.09 1542.68 o
-10 11 9 394.61 613.50 860.61 o
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-4 11 9 2291.08 612.37 1107.33 o
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-11 13 9 4.56 -232.88 1618.29 o
-8 13 9 3513.52 3583.74 607.94 o
-5 13 9 8048.84 9192.35 737.92 o
-2 13 9 723.10 686.62 673.61 o
-10 14 9 60069.56 59310.89 1690.62 o
-7 14 9 7820.94 8175.81 949.35 o
-4 14 9 44904.88 45521.15 1965.09 o
-1 1 10 319265.59 315524.13 2149.69 o
0 2 10 13966.76 13667.04 909.04 o
-2 3 10 27106.32 26245.54 441.31 o
-4 4 10 36562.19 35403.20 591.77 o
-1 4 10 105959.88 103416.30 921.39 o
-3 5 10 32983.12 33364.01 1533.21 o
0 5 10 39693.86 37279.69 723.14 o
-5 6 10 47689.10 44808.42 788.47 o
-2 6 10 15.56 2359.16 1084.49 o
-7 7 10 129723.24 126244.70 1464.93 o
-4 7 10 14335.28 14041.37 529.63 o
-1 7 10 108868.73 110443.70 1315.39 o
-6 8 10 17564.09 17661.97 620.17 o
-3 8 10 119.11 95.34 555.85 o
0 8 10 33035.08 34269.72 893.88 o
-8 9 10 467.88 695.37 623.13 o
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-2 9 10 3153.10 2493.91 425.21 o
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-4 10 10 13178.54 12139.59 676.10 o
-1 10 10 81312.84 82764.58 2235.26 o
-9 11 10 3483.21 3819.77 551.62 o
-6 11 10 5319.81 5640.52 584.05 o
-3 11 10 94.55 383.20 1048.27 o
0 11 10 594.14 872.78 471.54 o
-11 12 10 2573.90 979.98 2004.83 o
-8 12 10 3352.63 2444.62 1823.70 o
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