#------------------------------------------------------------------------------
#$Date: 2016-04-02 21:54:58 +0300 (Sat, 02 Apr 2016) $
#$Revision: 180809 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/40/2014025.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_2014025_Fobs
loop_
_publ_author_name
'Picard, S.'
'Salloum, D.'
'Gougeon, P.'
'Potel, M.'
_publ_section_title
;
 Cs~2~Mo~15~S~19~: a novel ternary reduced molybdenum sulfide
 containing Mo~6~ and Mo~9~ clusters
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i61
_journal_page_last               i62
_journal_volume                  60
_journal_year                    2004
_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                   9.5012
_cell_length_b                   9.5012
_cell_length_c                   56.4199
_exptl_crystal_F_000             6264.00
_reflns_d_resolution_high        0.5538
_cod_data_source_file            iz1041Isup2.hkl
_cod_data_source_block           I
#BEGIN Tags that were not found in dictionaries:
_shelx_title
'                                   import in R -3 c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            2746.41
_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 939834.50 935717.94 15914.50 o
0 3 0 434979.81 445542.31 5524.11 o
-2 4 0 903391.56 842854.44 12831.32 o
-1 5 0 419868.44 418284.13 4571.91 o
-3 6 0 79170.55 74454.72 975.36 o
0 6 0 6990033.00 7635322.50 145491.31 o
-2 7 0 616273.06 613954.44 6659.41 o
-4 8 0 164247.64 166126.00 3191.45 o
-1 8 0 665774.81 674795.50 9389.40 o
-3 9 0 6208.90 8649.28 550.86 o
0 9 0 48382.42 51133.54 2070.71 o
-5 10 0 123970.43 125661.66 2438.59 o
-2 10 0 63731.39 64126.36 893.27 o
-4 11 0 280732.50 290291.34 3804.54 o
-1 11 0 112959.55 116948.94 2026.62 o
-6 12 0 1401032.00 1445659.13 38053.34 o
-3 12 0 11104.80 14802.97 1396.98 o
0 12 0 760401.38 789483.56 23256.82 o
-5 13 0 291890.66 299993.72 4742.73 o
-2 13 0 210173.97 219289.86 4138.51 o
-7 14 0 301236.50 305854.69 5943.78 o
-4 14 0 4589.68 4295.72 580.61 o
-1 14 0 190178.80 191251.45 3720.84 o
-6 15 0 44866.02 40909.90 877.31 o
-3 15 0 16335.80 14563.68 865.76 o
-8 16 0 27036.34 23952.61 1026.33 o
-5 16 0 2854.58 1820.43 711.06 o
-7 17 0 40303.07 39032.12 1476.05 o
-2 3 1 36992.30 33933.68 407.25 o
-1 4 1 362350.53 354120.44 2984.22 o
-3 5 1 125433.71 119477.92 1123.49 o
-5 6 1 111669.31 111255.60 1142.28 o
-2 6 1 2525.44 3273.01 214.70 o
-4 7 1 55625.18 56784.96 603.46 o
-1 7 1 110048.00 112062.95 1186.26 o
-6 8 1 34387.99 35039.99 497.94 o
-3 8 1 6259.11 5771.51 248.42 o
-8 9 1 3864.43 3423.62 380.03 o
-5 9 1 115868.17 113286.83 1540.05 o
-2 9 1 7350.68 7296.59 363.89 o
-7 10 1 97522.22 99094.30 1279.00 o
-4 10 1 696.94 1124.79 252.74 o
-1 10 1 80476.86 77970.36 1570.67 o
-9 11 1 14032.81 12432.66 663.63 o
-6 11 1 10695.61 9336.91 546.76 o
-3 11 1 1854.61 1273.49 848.06 o
-11 12 1 18876.32 18542.96 602.66 o
-8 12 1 64852.71 66149.93 1345.49 o
-5 12 1 46693.12 47534.80 861.93 o
-2 12 1 30819.62 31902.11 910.21 o
-10 13 1 33232.85 33743.22 1036.53 o
-7 13 1 12291.47 13673.27 2282.59 o
-4 13 1 23494.27 23307.54 857.31 o
-1 13 1 13766.18 10359.98 1544.32 o
-12 14 1 63594.27 61335.11 1689.42 o
-9 14 1 1307.27 742.83 624.21 o
-6 14 1 26083.71 25130.93 810.05 o
-3 14 1 8.32 1249.78 609.24 o
-14 15 1 3175.29 1104.66 953.99 o
-11 15 1 6846.08 6661.99 1622.54 o
-8 15 1 7924.89 6278.09 981.66 o
-5 15 1 7298.72 6462.87 1834.34 o
-2 15 1 15692.60 15117.86 948.57 o
-13 16 1 13011.33 15900.89 3359.43 o
-10 16 1 1274.64 1689.38 694.50 o
-7 16 1 11907.81 10960.33 1281.47 o
-4 16 1 9107.64 6607.36 1074.44 o
-9 17 1 212.80 129.10 1025.16 o
0 1 2 90090.77 25832.45 7639.64 o
-2 2 2 21258.34 23245.37 380.20 o
-1 3 2 80297.70 76787.55 695.45 o
-3 4 2 41389.24 39699.30 356.89 o
0 4 2 3506.73 3236.17 141.88 o
-5 5 2 29331.26 29669.72 443.07 o
-2 5 2 92072.32 89200.13 641.32 o
-4 6 2 16756.22 17874.29 201.82 o
-1 6 2 13851.78 14318.37 237.05 o
-6 7 2 56433.16 56408.86 694.09 o
-3 7 2 11767.38 11490.50 189.60 o
0 7 2 167316.92 171545.09 2882.92 o
-8 8 2 684.22 906.17 262.08 o
-5 8 2 43552.15 41372.36 659.91 o
-2 8 2 18888.08 19335.14 388.53 o
-7 9 2 27394.99 27673.11 540.36 o
-4 9 2 49817.60 48635.23 641.44 o
-1 9 2 33426.45 32947.30 662.47 o
-9 10 2 20514.45 19674.09 639.75 o
-6 10 2 781.83 1255.38 262.61 o
-3 10 2 582.80 865.47 319.36 o
0 10 2 33581.82 34328.36 775.15 o
-11 11 2 54888.59 55505.97 1867.16 o
-8 11 2 30867.70 30130.39 656.76 o
-5 11 2 11054.16 10423.44 444.79 o
-2 11 2 75126.59 78343.59 1455.12 o
-10 12 2 12099.44 11773.06 601.96 o
-7 12 2 23092.96 22806.64 767.51 o
-4 12 2 14033.40 13447.19 647.24 o
-1 12 2 8240.60 8016.83 552.36 o
-12 13 2 22540.04 21941.08 1132.01 o
-9 13 2 27029.76 26799.80 639.99 o
-6 13 2 85755.57 85464.09 1635.85 o
-3 13 2 2843.64 2512.05 571.02 o
0 13 2 109480.49 114547.62 4406.34 o
-14 14 2 23736.09 20840.77 1392.94 o
-11 14 2 8205.59 6222.90 690.86 o
-8 14 2 260.47 953.83 458.88 o
-5 14 2 31015.13 30087.57 1052.69 o
-2 14 2 9501.28 7494.77 1064.09 o
-13 15 2 11695.51 10142.59 1026.35 o
-10 15 2 9469.99 7923.66 674.32 o
-7 15 2 1100.11 807.46 495.34 o
-4 15 2 14228.89 11924.95 715.68 o
-1 15 2 3704.52 2028.00 878.43 o
-12 16 2 5516.59 4421.48 915.65 o
-9 16 2 6990.09 5386.86 741.06 o
-6 16 2 2938.42 2001.55 717.74 o
-3 16 2 2180.81 78.63 1052.62 o
-8 17 2 33009.08 31415.60 1306.04 o
-1 2 3 1331.82 2592.78 111.71 o
-2 4 3 21597.33 21498.75 322.41 o
-4 5 3 43969.42 44441.88 522.73 o
-1 5 3 70432.84 70674.26 649.14 o
-3 6 3 31.28 2927.02 567.90 o
-5 7 3 98647.07 99964.45 1419.96 o
-2 7 3 80121.19 79732.04 842.79 o
-7 8 3 67905.52 65911.59 984.36 o
-4 8 3 5343.02 5069.88 236.60 o
-1 8 3 66016.06 66072.45 933.67 o
-6 9 3 5640.02 7060.75 422.31 o
-3 9 3 271.38 773.09 178.70 o
-8 10 3 34536.26 33130.55 643.11 o
-5 10 3 560.41 1764.87 494.11 o
-2 10 3 3993.72 4980.20 407.86 o
-10 11 3 86622.30 88284.10 1790.93 o
-7 11 3 78719.77 78714.82 1401.18 o
-4 11 3 46114.85 47390.38 1893.57 o
-1 11 3 88172.39 90100.08 1647.49 o
-9 12 3 167.06 969.14 566.57 o
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-3 12 3 1717.26 2540.94 374.63 o
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-10 14 3 11437.90 10384.12 602.99 o
-7 14 3 65.81 670.12 1384.77 o
-4 14 3 6220.68 4761.66 579.34 o
-1 14 3 54214.09 55233.53 3243.12 o
-12 15 3 6892.54 6658.92 904.85 o
-9 15 3 200.03 -56.22 671.29 o
-6 15 3 3529.75 3085.68 788.11 o
-3 15 3 3390.86 1303.19 926.32 o
-11 16 3 14149.69 13971.89 772.76 o
-8 16 3 145.83 -96.38 700.25 o
-5 16 3 6015.77 3022.93 708.26 o
-10 17 3 27479.25 24815.63 1335.74 o
-7 17 3 40097.47 37372.59 1264.61 o
-1 1 4 1729702.50 831316.50 108251.47 o
0 2 4 538787.31 506918.84 6353.36 o
-2 3 4 1483804.88 1448364.38 19508.07 o
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-1 4 4 1388046.13 1355265.63 16660.14 o
-3 5 4 1283325.50 1266258.75 15168.67 o
0 5 4 174734.00 175048.61 2400.19 o
-5 6 4 165897.36 161970.39 1673.24 o
-2 6 4 197657.73 193373.56 1365.57 o
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-1 7 4 605616.56 614655.81 7780.60 o
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-3 8 4 294658.06 293670.56 3118.96 o
0 8 4 132912.33 133609.63 2485.65 o
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-2 9 4 333312.19 337457.25 4587.14 o
-10 10 4 8087.50 7716.31 539.02 o
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-4 10 4 245.43 2697.94 641.50 o
-1 10 4 583632.31 596017.63 10819.29 o
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-6 11 4 42334.98 43832.64 585.20 o
-3 11 4 90719.38 88421.06 1515.57 o
0 11 4 12441.09 10210.11 700.63 o
-11 12 4 15704.82 13440.19 942.60 o
-8 12 4 127639.26 130727.55 2188.38 o
-5 12 4 42275.25 40608.79 1145.13 o
-2 12 4 37556.44 39706.28 1007.95 o
-13 13 4 147516.19 148547.00 4419.59 o
-10 13 4 58513.46 63015.10 1701.24 o
-7 13 4 309878.97 312788.72 4402.17 o
-4 13 4 36741.68 32198.23 1019.17 o
-1 13 4 133124.88 134050.20 2714.90 o
-12 14 4 17657.73 19009.89 1627.80 o
-9 14 4 7767.20 8500.45 547.36 o
-6 14 4 23798.61 25713.16 1324.40 o
-3 14 4 7077.25 6769.54 613.72 o
0 14 4 29422.28 26734.54 2251.67 o
-14 15 4 15826.65 14548.04 1337.17 o
-11 15 4 231434.36 237832.48 4034.03 o
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-13 16 4 95167.06 96223.46 3901.85 o
-10 16 4 738.63 1303.64 698.48 o
-7 16 4 173195.03 170602.42 2221.22 o
-4 16 4 450.57 813.15 819.15 o
-9 17 4 5839.69 4313.33 951.89 o
-1 3 5 50179.94 48506.36 488.53 o
-3 4 5 31094.06 28748.32 362.79 o
-2 5 5 94951.34 92350.20 879.87 o
-4 6 5 5310.72 5177.45 153.92 o
-1 6 5 2524.60 3020.54 123.73 o
-6 7 5 22558.79 23357.12 410.87 o
-3 7 5 10996.14 10410.26 177.30 o
-5 8 5 30644.14 29899.47 480.86 o
-2 8 5 7920.54 7740.41 261.81 o
-7 9 5 1441.51 1221.06 224.63 o
-4 9 5 9562.85 9691.84 362.74 o
-1 9 5 2322.41 2435.20 255.67 o
-9 10 5 838.81 2614.84 1011.43 o
-6 10 5 377.39 362.16 259.66 o
-3 10 5 4.80 204.86 320.97 o
-8 11 5 25503.31 22982.66 604.86 o
-5 11 5 301.10 166.77 416.26 o
-2 11 5 13199.96 13075.10 626.06 o
-10 12 5 3903.71 4713.97 461.00 o
-7 12 5 18765.28 18688.64 1085.45 o
-4 12 5 1065.33 1216.87 656.36 o
-1 12 5 1308.49 280.93 595.25 o
-12 13 5 7062.58 6482.78 742.86 o
-9 13 5 285.64 365.01 507.94 o
-6 13 5 12493.96 13601.40 1004.81 o
-3 13 5 461.63 796.43 521.01 o
-11 14 5 16156.04 16604.37 807.67 o
-8 14 5 181.07 8.84 686.62 o
-5 14 5 4352.60 3454.48 940.10 o
-2 14 5 393.15 -238.23 980.69 o
-13 15 5 5377.92 3894.20 968.69 o
-10 15 5 631.56 193.57 842.56 o
-7 15 5 10.56 -222.60 496.47 o
-4 15 5 1568.90 701.43 806.34 o
-1 15 5 237.94 1858.58 1174.97 o
-12 16 5 5628.17 3678.06 880.73 o
-9 16 5 265.09 144.69 810.19 o
-6 16 5 0.87 551.73 1234.18 o
-3 16 5 1353.04 1420.94 1063.15 o
-8 17 5 35.33 76.28 1076.38 o
0 0 6 17523.43 8390.52 2681.13 o
-1 2 6 18306.99 18635.86 223.18 o
-3 3 6 16939.12 16553.37 375.56 o
0 3 6 79324.18 79519.78 695.66 o
-2 4 6 41375.96 37648.35 376.09 o
-4 5 6 7546.85 7627.84 133.34 o
-1 5 6 24594.42 25055.95 284.86 o
-6 6 6 5262.61 5926.84 235.20 o
-3 6 6 21266.15 21696.39 214.87 o
0 6 6 5653.61 6151.82 275.88 o
-5 7 6 3296.33 3628.30 171.77 o
-2 7 6 1030.11 1809.68 150.93 o
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-1 8 6 5379.04 5416.67 207.94 o
-9 9 6 3605.52 2776.05 459.55 o
-6 9 6 40415.61 41771.27 616.64 o
-3 9 6 5717.14 5229.60 203.20 o
0 9 6 71262.73 72640.05 1594.82 o
-8 10 6 72.41 437.76 395.47 o
-5 10 6 545.21 978.52 259.59 o
-2 10 6 51.82 522.82 281.64 o
-10 11 6 2885.77 3819.64 744.50 o
-7 11 6 20314.06 18995.90 686.26 o
-4 11 6 2215.05 2163.73 410.92 o
-1 11 6 12187.57 12673.30 802.64 o
-12 12 6 12128.71 10872.91 1031.57 o
-9 12 6 177.47 1622.70 415.77 o
-6 12 6 13616.81 13546.61 396.50 o
-3 12 6 54.41 -206.06 378.70 o
0 12 6 15071.31 15925.42 1334.13 o
-11 13 6 491.43 54.80 733.76 o
-8 13 6 2556.18 1391.11 1272.69 o
-5 13 6 2207.66 1438.27 1024.28 o
-2 13 6 5165.86 3786.43 701.06 o
-13 14 6 5649.68 2376.08 1206.44 o
-10 14 6 985.94 -216.44 897.67 o
-7 14 6 19841.99 20052.99 701.92 o
-4 14 6 2585.67 2134.92 705.98 o
-1 14 6 2823.42 3882.39 1702.94 o
-12 15 6 14.29 -259.13 810.92 o
-9 15 6 20.50 -585.90 585.90 o
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-3 15 6 87.44 -864.49 864.49 o
-11 16 6 1886.16 1773.73 919.26 o
-8 16 6 2242.26 2648.91 699.26 o
-5 16 6 341.64 1039.89 905.36 o
-10 17 6 3639.87 2177.31 932.50 o
-7 17 6 15365.44 12755.42 1052.10 o
-2 3 7 436292.28 406623.59 5287.87 o
-1 4 7 1504206.63 1486416.38 13951.86 o
-3 5 7 808126.13 778128.88 9696.56 o
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-2 15 7 39703.26 35381.06 1249.41 o
-13 16 7 48897.39 46100.38 2333.14 o
-10 16 7 1712.53 1080.08 797.32 o
-7 16 7 62197.12 60759.94 1885.56 o
-4 16 7 10817.78 9738.06 1461.13 o
-9 17 7 11378.35 11221.40 1011.97 o
0 1 8 664884.75 614192.38 15302.52 o
-2 2 8 21902.58 23088.56 682.85 o
-1 3 8 27814.07 29920.88 355.40 o
-3 4 8 143280.53 135607.48 1606.47 o
0 4 8 4510.54 6194.71 280.41 o
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-2 5 8 90778.18 92307.78 864.98 o
-4 6 8 63418.69 63060.53 829.99 o
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0 7 8 199467.11 201687.92 3924.88 o
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