#------------------------------------------------------------------------------
#$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $
#$Revision: 66590 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/40/2234032.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_2234032_Fobs
loop_
_publ_author_name
'Petrov, Pavel A.'
'Naumov, Dmitry Yu.'
'Konchenko, Sergey N.'
_publ_section_title
;
 Tris(tetrabutylammonium)
 hexakis(<i>tert</i>-butanethiolato-\k<i>S</i>)hepta-\m~3~-chlorido-\m~3~-sulfido-hexamolybdate
 dihydrate
;
_journal_coeditor_code           WM2589
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m333
_journal_page_last               m334
_journal_volume                  68
_journal_year                    2012
_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                   18.7481
_cell_length_b                   18.7481
_cell_length_c                   52.4233
_exptl_crystal_F_000             6708.00
_reflns_d_resolution_high        0.8000
_[local]_cod_data_source_file    wm2589Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' pe248-1 in R-3c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            1497.07
_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 582974.19 863473.69 45429.86 o
0 3 0 171701.48 361008.72 3750.70 o
-2 4 0 233413.64 357001.66 3687.40 o
-1 5 0 129185.33 112899.38 843.17 o
-3 6 0 272529.47 256652.91 2924.49 o
0 6 0 331204.31 368655.75 4397.75 o
-2 7 0 312.29 622.72 53.68 o
-4 8 0 568.95 1792.72 107.34 o
-1 8 0 128132.13 141380.44 1309.95 o
-3 9 0 49014.15 52920.11 502.98 o
0 9 0 922.37 1438.03 114.72 o
-5 10 0 69763.09 75739.38 1045.88 o
-2 10 0 14670.71 15867.61 226.90 o
-4 11 0 25525.89 33283.15 389.39 o
-1 11 0 693.83 576.54 79.12 o
-6 12 0 427063.13 458420.75 5837.33 o
-3 12 0 11872.79 13768.04 212.25 o
0 12 0 1690.15 1196.86 145.46 o
-5 13 0 313524.59 325944.94 3067.72 o
-2 13 0 64.15 198.18 85.55 o
-7 14 0 623733.38 661439.88 8976.60 o
-4 14 0 83355.13 91892.37 950.46 o
-1 14 0 22148.53 21946.50 337.35 o
-6 15 0 216996.75 237229.63 2359.19 o
-3 15 0 8651.63 11356.56 245.10 o
0 15 0 37766.64 38439.05 876.84 o
-8 16 0 272656.16 293341.66 4430.53 o
-5 16 0 30192.90 33260.94 493.09 o
-2 16 0 32626.09 31136.04 537.13 o
-7 17 0 52415.30 60397.65 812.73 o
-4 17 0 2548.15 1844.41 196.43 o
-1 17 0 4275.52 3762.99 236.67 o
-9 18 0 25684.27 28723.36 722.38 o
-6 18 0 659.41 149.38 164.85 o
-3 18 0 3394.66 3051.82 225.18 o
0 18 0 20356.75 22008.03 760.04 o
-8 19 0 358.72 288.55 173.32 o
-5 19 0 6495.98 6016.20 280.49 o
-2 19 0 5612.15 4008.75 277.03 o
-10 20 0 6443.46 5791.95 433.14 o
-7 20 0 8155.34 8085.90 322.41 o
-4 20 0 71.50 0.00 206.78 o
-1 20 0 28802.77 28365.60 656.53 o
-9 21 0 22402.41 23962.53 624.40 o
-6 21 0 48.87 0.00 266.71 o
-3 21 0 9010.28 7809.94 405.54 o
-11 22 0 8132.71 7508.19 868.00 o
-8 22 0 1791.30 911.89 268.28 o
-5 22 0 1.69 0.00 276.34 o
-10 23 0 672.83 300.40 281.86 o
-2 3 1 12402.86 11765.03 107.18 o
-1 4 1 291594.91 297263.13 2217.87 o
-3 5 1 2718.45 1779.96 46.71 o
-5 6 1 105.20 487.45 47.80 o
-2 6 1 48075.69 47887.48 418.02 o
-4 7 1 2923.07 3074.26 80.60 o
-1 7 1 22299.78 25954.39 276.56 o
-6 8 1 16539.94 17367.97 211.65 o
-3 8 1 25183.47 28153.33 300.72 o
-8 9 1 0.79 20.82 63.77 o
-5 9 1 20487.43 20114.06 248.12 o
-2 9 1 379.03 352.43 67.73 o
-7 10 1 2651.58 2892.62 91.72 o
-4 10 1 37760.63 38442.02 414.45 o
-1 10 1 9.37 0.00 66.49 o
-9 11 1 44.75 71.79 70.71 o
-6 11 1 2522.37 2770.27 100.44 o
-3 11 1 34015.79 36318.50 390.43 o
-11 12 1 270.69 259.55 83.34 o
-8 12 1 77524.12 80351.04 824.83 o
-5 12 1 24896.38 22761.86 306.65 o
-2 12 1 1168.01 1000.87 88.45 o
-10 13 1 19145.80 20442.36 303.09 o
-7 13 1 6707.90 7256.09 191.42 o
-4 13 1 75493.44 68499.80 727.65 o
-1 13 1 8684.86 9098.60 206.43 o
-12 14 1 22978.80 23004.27 347.77 o
-9 14 1 90463.61 88531.85 919.86 o
-6 14 1 42498.75 43888.13 518.31 o
-3 14 1 18063.45 17960.87 264.09 o
-14 15 1 19486.12 19930.98 369.32 o
-11 15 1 31879.24 30625.92 407.71 o
-8 15 1 8278.49 9086.91 244.01 o
-5 15 1 38703.70 39027.53 515.22 o
-2 15 1 5630.00 4544.41 174.82 o
-13 16 1 16311.06 15298.81 386.59 o
-10 16 1 44808.80 48039.86 644.73 o
-7 16 1 27607.62 26901.57 416.94 o
-4 16 1 9086.51 8667.16 282.03 o
-1 16 1 9396.83 9052.90 368.97 o
-15 17 1 7024.59 6069.83 277.97 o
-12 17 1 4615.04 4335.50 204.22 o
-9 17 1 2953.67 2692.48 174.46 o
-6 17 1 8209.08 8207.04 263.50 o
-3 17 1 251.73 49.19 170.74 o
-17 18 1 128.12 0.00 181.52 o
-14 18 1 168.04 0.00 183.24 o
-11 18 1 11734.17 11444.34 319.59 o
-8 18 1 11739.82 11892.18 323.21 o
-5 18 1 1674.06 1571.50 191.13 o
-2 18 1 300.53 128.55 172.55 o
-16 19 1 565.74 184.22 195.66 o
-13 19 1 4053.38 4570.73 253.45 o
-10 19 1 2356.66 2304.73 195.56 o
-7 19 1 1487.84 1165.53 195.19 o
-4 19 1 2980.02 3084.74 236.85 o
-1 19 1 1664.28 1001.63 240.02 o
-18 20 1 9986.20 8871.08 491.27 o
-15 20 1 6328.07 6931.97 324.14 o
-12 20 1 2892.36 1795.54 233.55 o
-9 20 1 5746.83 5162.56 294.74 o
-6 20 1 3916.90 3505.30 248.84 o
-3 20 1 12055.78 11041.76 569.68 o
-17 21 1 7561.41 6886.10 381.80 o
-14 21 1 1382.40 673.35 232.67 o
-11 21 1 1.13 0.00 296.57 o
-8 21 1 700.20 304.14 232.23 o
-5 21 1 15113.16 16360.67 527.64 o
-2 21 1 14644.39 14065.87 523.32 o
-16 22 1 3732.37 4069.37 332.67 o
-13 22 1 879.68 208.96 244.00 o
-10 22 1 8579.18 9869.56 557.06 o
-7 22 1 4631.79 4196.48 339.05 o
-15 23 1 200.00 0.00 250.47 o
-12 23 1 625.03 71.39 312.42 o
-9 23 1 6136.33 6799.34 444.05 o
-2 2 2 990075.50 577385.75 6255.16 o
-1 3 2 221517.64 100029.33 740.86 o
-3 4 2 3670.59 12424.01 121.43 o
0 4 2 10596.32 16389.19 238.34 o
-5 5 2 64199.75 71000.68 889.98 o
-2 5 2 1079.28 1879.83 68.39 o
-4 6 2 13636.81 12728.85 147.51 o
-1 6 2 223363.22 190118.88 1624.45 o
-6 7 2 158454.17 159187.78 1375.36 o
-3 7 2 144271.89 171198.31 1516.87 o
0 7 2 455838.13 359475.72 4564.59 o
-8 8 2 27931.74 27634.67 444.47 o
-5 8 2 7345.08 8760.57 131.79 o
-2 8 2 387692.34 315338.06 2755.60 o
-7 9 2 9.03 383.23 68.70 o
-4 9 2 37229.25 31044.06 342.37 o
-1 9 2 225158.08 195658.63 1795.29 o
-9 10 2 10010.35 8736.67 164.89 o
-6 10 2 47697.04 57260.20 578.58 o
-3 10 2 16479.57 14290.38 245.86 o
0 10 2 1049.50 1181.01 168.91 o
-11 11 2 54.34 738.36 118.92 o
-8 11 2 540.04 676.23 87.63 o
-5 11 2 56337.38 63996.27 666.10 o
-2 11 2 1728.83 1696.85 89.05 o
-10 12 2 13075.61 17351.12 260.23 o
-7 12 2 260509.25 244405.81 2243.81 o
-4 12 2 121963.93 119362.77 1178.44 o
-1 12 2 4140.31 3314.91 130.16 o
-12 13 2 13782.94 13941.70 243.84 o
-9 13 2 39114.39 33087.52 540.13 o
-6 13 2 463160.59 426763.84 3982.71 o
-3 13 2 44232.57 40903.27 464.32 o
0 13 2 25777.72 24376.10 497.93 o
-14 14 2 133893.64 134914.64 2152.89 o
-11 14 2 4611.40 3119.75 129.80 o
-8 14 2 392327.78 365704.56 3560.52 o
-5 14 2 166583.44 146374.73 1443.12 o
-2 14 2 1535.45 2629.14 128.86 o
-13 15 2 33456.09 34711.75 507.09 o
-10 15 2 110056.49 95980.75 1133.57 o
-7 15 2 324510.50 302739.88 2976.63 o
-4 15 2 27815.30 24185.89 359.27 o
-1 15 2 6459.74 6391.10 363.30 o
-15 16 2 78105.89 79733.62 1084.43 o
-12 16 2 597.67 33.06 134.54 o
-9 16 2 195731.08 177679.67 1954.64 o
-6 16 2 42701.84 33169.98 469.51 o
-3 16 2 235.23 0.00 150.33 o
0 16 2 8933.36 9733.66 438.52 o
-17 17 2 2181.62 1450.01 309.16 o
-14 17 2 34816.98 33480.63 606.93 o
-11 17 2 11427.13 8027.34 263.14 o
-8 17 2 64488.04 55705.26 763.80 o
-5 17 2 141.01 0.00 133.90 o
-2 17 2 3277.74 2820.80 203.04 o
-16 18 2 203.73 84.02 185.72 o
-13 18 2 9489.95 11796.48 347.63 o
-10 18 2 17631.81 16015.46 372.93 o
-7 18 2 2241.61 1900.33 194.79 o
-4 18 2 5946.88 6015.27 271.14 o
-1 18 2 3319.57 3253.11 253.69 o
-18 19 2 23660.74 25075.53 590.43 o
-15 19 2 16.09 81.11 179.58 o
-12 19 2 8678.02 9679.09 330.83 o
-9 19 2 19.06 95.83 166.48 o
-6 19 2 9777.32 10241.78 342.28 o
-3 19 2 4763.00 4447.75 264.78 o
0 19 2 25614.53 24519.57 839.89 o
-20 20 2 23650.31 22966.73 841.98 o
-17 20 2 4281.24 2788.12 272.46 o
-14 20 2 181.65 0.00 191.93 o
-11 20 2 12523.90 13408.43 419.60 o
-8 20 2 25038.43 26802.41 555.59 o
-5 20 2 7812.86 7390.58 320.56 o
-2 20 2 11504.50 9736.13 401.45 o
-19 21 2 13413.90 12161.81 494.92 o
-16 21 2 1359.34 887.13 254.39 o
-13 21 2 155.53 0.00 206.79 o
-10 21 2 24295.69 26588.09 606.32 o
-7 21 2 19649.06 18183.54 513.01 o
-4 21 2 328.38 4.05 334.65 o
-15 22 2 106.64 0.00 240.34 o
-12 22 2 2599.22 824.77 316.95 o
-9 22 2 22862.35 22700.09 584.73 o
-6 22 2 7929.34 8346.81 419.24 o
-14 23 2 261.88 0.00 280.74 o
-11 23 2 1506.86 593.42 357.70 o
-8 23 2 11035.87 10968.19 474.84 o
-1 2 3 44267.92 35096.11 538.69 o
-2 4 3 117326.82 109968.70 833.81 o
-4 5 3 2567.49 2279.00 53.02 o
-1 5 3 156.64 184.56 34.67 o
-3 6 3 22159.98 18933.25 196.12 o
-5 7 3 20730.06 19199.62 217.49 o
-2 7 3 102982.68 90722.63 781.23 o
-7 8 3 1006.95 470.59 65.78 o
-4 8 3 168.81 472.18 55.61 o
-1 8 3 31065.47 32025.72 373.91 o
-6 9 3 70708.70 78164.58 712.35 o
-3 9 3 1887.39 1339.05 121.30 o
-8 10 3 281.66 482.51 72.36 o
-5 10 3 31129.48 34493.71 378.09 o
-2 10 3 6208.44 7126.19 147.41 o
-10 11 3 3870.61 2779.46 106.64 o
-7 11 3 7267.09 5988.67 135.34 o
-4 11 3 61197.93 64075.73 667.00 o
-1 11 3 148.46 317.70 76.71 o
-9 12 3 28261.77 32463.40 428.39 o
-6 12 3 12684.70 12801.75 219.81 o
-3 12 3 4131.19 5976.81 152.31 o
-11 13 3 888.43 302.64 92.53 o
-8 13 3 52182.04 50376.30 583.96 o
-5 13 3 48836.91 49238.02 553.47 o
-2 13 3 10545.75 11086.96 209.45 o
-13 14 3 32331.42 29954.81 418.65 o
-10 14 3 70242.00 66177.05 694.05 o
-7 14 3 251.15 515.26 115.99 o
-4 14 3 34270.36 32796.92 433.10 o
-1 14 3 39.86 149.16 104.75 o
-12 15 3 38514.83 39386.74 527.10 o
-9 15 3 49492.21 50099.23 646.31 o
-6 15 3 46599.43 46014.51 598.73 o
-3 15 3 44.49 0.00 105.15 o
-14 16 3 28546.26 29049.79 494.56 o
-11 16 3 52538.27 53605.00 699.93 o
-8 16 3 7081.71 7080.30 228.37 o
-5 16 3 11870.56 11515.70 270.12 o
-2 16 3 224.78 0.00 178.73 o
-16 17 3 8728.17 8097.00 329.78 o
-13 17 3 5609.56 4762.82 229.45 o
-10 17 3 15920.08 14978.00 337.02 o
-7 17 3 16177.14 15386.95 338.92 o
-4 17 3 908.42 590.15 211.43 o
-1 17 3 1385.83 1187.95 178.35 o
-15 18 3 5423.76 5112.20 261.04 o
-12 18 3 3.77 0.00 141.89 o
-9 18 3 351.36 32.09 150.32 o
-6 18 3 1113.48 823.25 178.65 o
-3 18 3 2578.27 2485.80 219.38 o
-17 19 3 7.26 0.00 199.50 o
-14 19 3 3144.92 2858.78 225.43 o
-11 19 3 5383.35 5618.03 267.30 o
-8 19 3 4530.45 4115.69 241.07 o
-5 19 3 6567.62 6202.69 285.77 o
-2 19 3 4587.25 3913.42 281.84 o
-19 20 3 6682.39 5523.85 340.45 o
-16 20 3 4030.06 3255.36 266.81 o
-13 20 3 2465.28 2016.94 240.74 o
-10 20 3 2660.64 2252.17 240.50 o
-7 20 3 138.61 78.05 195.19 o
-4 20 3 14168.41 15021.76 469.76 o
-1 20 3 2850.58 1455.46 271.06 o
-18 21 3 5621.27 5116.15 356.50 o
-15 21 3 2322.21 2217.53 274.43 o
-12 21 3 172.64 0.00 209.90 o
-9 21 3 10002.98 9907.13 468.66 o
-6 21 3 12287.82 13628.58 460.55 o
-3 21 3 21007.07 21676.32 635.02 o
-17 22 3 606.50 0.00 245.22 o
-14 22 3 370.51 0.00 232.34 o
-11 22 3 12820.09 12213.18 447.84 o
-8 22 3 201.89 0.00 258.95 o
-5 22 3 24298.51 26058.44 676.75 o
-13 23 3 703.17 692.12 268.16 o
-10 23 3 21984.80 23423.64 617.28 o
0 2 4 511297.38 732869.81 7921.01 o
-2 3 4 345715.38 505304.84 3706.16 o
-4 4 4 12013.48 29185.39 341.05 o
-1 4 4 23759.75 30453.71 256.09 o
-3 5 4 22810.72 30126.13 253.72 o
0 5 4 294995.78 336757.06 4724.68 o
-5 6 4 53626.77 50227.96 462.29 o
-2 6 4 176314.05 211694.55 1801.02 o
-7 7 4 95231.80 96492.58 1372.66 o
-4 7 4 15768.16 9362.59 134.86 o
-1 7 4 640628.38 712528.38 6576.48 o
-6 8 4 1593.66 2531.12 83.08 o
-3 8 4 21225.39 29151.20 330.24 o
0 8 4 738327.31 796898.44 10749.91 o
-8 9 4 875.83 2456.02 91.86 o
-5 9 4 4089.63 2507.82 87.43 o
-2 9 4 792288.50 842417.88 7996.31 o
-10 10 4 14468.18 14730.16 307.62 o
-7 10 4 49606.68 62526.64 666.17 o
-4 10 4 53658.13 61573.04 660.01 o
-1 10 4 70319.31 81403.13 854.56 o
-9 11 4 11534.63 9597.68 177.12 o
-6 11 4 54708.50 57150.02 604.90 o
-3 11 4 2521.12 2758.33 120.68 o
0 11 4 2604.15 1823.62 143.52 o
-11 12 4 12140.71 11752.37 215.03 o
-8 12 4 6217.74 11286.88 253.93 o
-5 12 4 197797.92 213858.00 2110.65 o
-2 12 4 52535.00 48268.55 553.10 o
-13 13 4 46244.17 46316.93 813.50 o
-10 13 4 2834.76 2188.63 119.08 o
-7 13 4 198787.06 216009.05 2065.54 o
-4 13 4 114692.34 125184.98 1286.58 o
-1 13 4 12899.23 11365.18 254.88 o
-12 14 4 43107.67 39786.19 487.96 o
-9 14 4 134249.23 134960.44 1413.47 o
-6 14 4 260537.13 267945.44 2547.18 o
-3 14 4 8738.85 11945.74 237.54 o
0 14 4 4251.23 5710.63 258.99 o
-14 15 4 224047.89 224491.84 2441.34 o
-11 15 4 11265.47 11354.92 236.67 o
-8 15 4 380139.41 393339.72 3891.77 o
-5 15 4 23611.69 26524.95 380.04 o
-2 15 4 232.30 636.10 122.67 o
-16 16 4 106739.24 110169.09 2619.65 o
-13 16 4 50643.59 48373.43 625.63 o
-10 16 4 77422.31 84747.42 1013.24 o
-7 16 4 66902.11 70745.38 832.20 o
-4 16 4 148.49 0.00 172.50 o
-1 16 4 387.91 28.94 157.29 o
-15 17 4 29117.03 30941.94 585.92 o
-12 17 4 945.74 764.16 165.23 o
-9 17 4 63119.38 68173.71 893.55 o
-6 17 4 9139.88 11037.29 292.26 o
-3 17 4 528.53 161.19 159.46 o
0 17 4 3703.84 3691.79 320.66 o
-17 18 4 301.55 428.46 201.77 o
-14 18 4 8036.16 8439.61 349.42 o
-11 18 4 30.91 0.00 150.61 o
-8 18 4 2200.18 2596.34 191.70 o
-5 18 4 3982.64 2477.66 212.14 o
-2 18 4 2764.52 2899.95 231.29 o
-19 19 4 17172.43 18521.49 741.04 o
-16 19 4 5346.15 4398.10 279.88 o
-13 19 4 6673.82 5672.09 269.30 o
-10 19 4 2088.70 1595.00 196.98 o
-7 19 4 9509.82 9107.99 343.39 o
-4 19 4 17571.76 19043.82 458.45 o
-1 19 4 1667.04 853.18 230.37 o
-18 20 4 8728.67 7105.69 353.25 o
-15 20 4 2677.23 2312.49 265.82 o
-12 20 4 2508.19 2579.72 249.87 o
-9 20 4 18844.06 19752.81 466.98 o
-6 20 4 36736.34 37045.86 682.74 o
-3 20 4 929.28 394.70 230.47 o
0 20 4 19489.61 18522.18 754.80 o
-17 21 4 1515.74 938.00 268.36 o
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