#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/33/2203318.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_2203318_Fobs
loop_
_publ_author_name
'Li, Xun'
'Cui, Xue-Gui'
'Liu, Xin-Gang'
'Li, Xiao-Fang'
_publ_section_title
;
 Bis(ferrocenyl methyl ketone
 thiosemicarbazone-\k^2^<i>N</i>,<i>S</i>)zinc tetrahydrofuran
 hemisolvate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m307
_journal_page_last               m308
_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                   28.9115
_cell_length_b                   28.9115
_cell_length_c                   19.7843
_exptl_crystal_F_000             6480.00
_reflns_d_resolution_high        0.8404
_[local]_cod_data_source_file    na6282Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' 010705A in R-3c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            1267.87
_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'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -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'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+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'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, 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'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-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'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-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 364152.41 93971.48 2079.68 o
0 3 0 644595.00 648070.94 18428.42 o
-2 4 0 136975.81 104415.67 3212.16 o
-1 5 0 17860.64 10654.89 555.40 o
-3 6 0 1607487.38 1779537.63 31344.27 o
0 6 0 1049439.50 1090331.25 8844.04 o
-2 7 0 17258.84 16868.33 691.26 o
-4 8 0 10666.34 8395.62 877.71 o
-1 8 0 43788.15 35845.36 868.53 o
-3 9 0 23558.48 24114.51 852.88 o
0 9 0 22925.18 22132.08 1307.37 o
-5 10 0 78506.45 93454.02 1947.04 o
-2 10 0 1244.03 1861.32 535.75 o
-4 11 0 20351.95 22422.61 922.83 o
-1 11 0 81515.69 79574.58 1320.95 o
-6 12 0 551990.31 565743.75 4730.72 o
-3 12 0 136363.77 134731.78 2389.49 o
0 12 0 60725.29 67201.67 1874.05 o
-5 13 0 36038.73 32485.46 1102.46 o
-2 13 0 21316.19 23011.26 1012.81 o
-7 14 0 367447.53 349873.59 4052.94 o
-4 14 0 6917.15 8080.30 809.97 o
-1 14 0 26083.83 31597.17 1179.56 o
-6 15 0 17634.73 15607.42 1049.08 o
-3 15 0 41344.74 38241.75 1234.65 o
0 15 0 171151.80 184598.77 3268.25 o
-8 16 0 67516.31 59154.30 2229.47 o
-5 16 0 83164.75 78387.93 1525.51 o
-2 16 0 62025.97 67690.57 1536.94 o
-7 17 0 5126.71 3390.00 916.05 o
-4 17 0 66594.24 64843.78 1512.33 o
-1 17 0 63216.67 67531.34 1626.62 o
-9 18 0 234050.83 226911.83 4521.21 o
-6 18 0 4727.76 3042.94 956.22 o
-3 18 0 41770.03 45710.59 1549.54 o
0 18 0 1302.72 -371.75 1357.34 o
-8 19 0 4165.81 3003.44 1031.44 o
-5 19 0 37173.03 38641.56 1636.37 o
-2 19 0 293.66 -433.75 1016.75 o
-10 20 0 2513.30 2016.13 1517.46 o
-7 20 0 38109.64 42166.60 1795.89 o
-4 20 0 1848.96 695.63 1059.40 o
-1 20 0 17722.16 17526.19 1519.74 o
-9 21 0 3148.22 3636.57 1303.15 o
-6 21 0 110921.88 106777.78 2309.29 o
-3 21 0 21866.37 23684.22 1671.36 o
0 21 0 104348.18 108570.38 3468.82 o
-11 22 0 24661.88 21993.55 2737.00 o
-8 22 0 44571.91 45268.80 2233.91 o
-5 22 0 40470.99 47024.09 2084.24 o
-2 22 0 158.54 -223.03 1189.66 o
-10 23 0 3168.24 1561.28 1346.03 o
-7 23 0 284.53 707.92 1331.98 o
-4 23 0 220.21 -1178.98 1357.50 o
-1 23 0 6.03 -685.33 1285.44 o
-12 24 0 831.67 1889.76 2201.31 o
-9 24 0 8608.87 9171.53 1597.97 o
-6 24 0 6766.63 7627.27 1653.71 o
-3 24 0 16718.20 21750.67 1826.45 o
0 24 0 35.93 -281.78 2309.53 o
-11 25 0 2549.86 1406.16 1451.96 o
-8 25 0 235.00 -626.55 1532.61 o
-5 25 0 61.70 164.19 1521.96 o
-2 25 0 789.55 825.83 1573.15 o
-13 26 0 7.84 2188.29 2232.43 o
-10 26 0 9390.72 9660.25 1821.41 o
-7 26 0 1211.82 2746.72 1765.23 o
-4 26 0 3610.75 2788.63 1744.66 o
-1 26 0 669.15 -124.48 1929.11 o
-12 27 0 2128.30 3266.67 1836.58 o
-9 27 0 137.43 -1555.03 1964.59 o
-6 27 0 32035.79 36472.34 2697.54 o
-3 27 0 10284.11 8930.75 2279.76 o
0 27 0 52267.55 65732.13 7270.07 o
-14 28 0 9341.24 8110.53 2699.22 o
-11 28 0 33924.12 35115.63 3206.81 o
-8 28 0 7565.90 4832.05 2305.70 o
-5 28 0 8580.16 8343.45 2171.16 o
-2 28 0 641.30 5691.10 2724.03 o
-13 29 0 5324.12 2892.71 2056.23 o
-10 29 0 3468.10 588.20 2246.90 o
-7 29 0 54.52 1508.88 2188.63 o
-4 29 0 2338.82 3711.40 2711.30 o
-1 29 0 923.61 1099.11 3248.15 o
-15 30 0 385.66 -72.36 2553.91 o
-12 30 0 6043.82 2768.38 2417.05 o
-9 30 0 160.37 -1645.28 2389.00 o
-6 30 0 4604.56 3335.26 2735.10 o
-3 30 0 2424.77 2020.02 2758.20 o
-14 31 0 16.87 -583.75 2165.49 o
-11 31 0 1032.18 -2351.66 2351.66 o
-8 31 0 3408.13 4252.14 2390.73 o
-5 31 0 1.62 -2908.85 2908.85 o
-16 32 0 11099.88 8458.43 4378.73 o
-13 32 0 1275.60 -728.21 2329.96 o
-10 32 0 9285.49 9737.81 2656.44 o
-7 32 0 1110.66 -1127.82 3075.81 o
-15 33 0 40.07 -2359.97 2359.97 o
-12 33 0 4313.30 4318.79 2878.58 o
-9 33 0 1852.13 -394.87 2853.45 o
-17 34 0 3938.83 5274.48 3951.78 o
-14 34 0 1078.21 -1489.29 2562.31 o
-2 3 1 163685.70 109112.33 1085.92 o
-1 4 1 218664.53 144062.31 3441.49 o
-3 5 1 51963.65 13502.22 541.89 o
-5 6 1 201454.08 180863.16 1595.66 o
-2 6 1 112870.03 175962.52 2286.99 o
-4 7 1 1126883.13 1228103.50 9457.93 o
-1 7 1 60175.05 59833.64 933.78 o
-6 8 1 25800.96 30252.46 832.95 o
-3 8 1 361865.06 361989.44 3106.65 o
-8 9 1 115.88 -99.29 496.48 o
-5 9 1 65205.01 61390.86 1342.01 o
-2 9 1 6501.46 7277.20 631.01 o
-7 10 1 13196.30 10014.69 786.32 o
-4 10 1 15461.51 16632.43 801.02 o
-1 10 1 79676.31 74992.44 1259.79 o
-9 11 1 59615.32 55814.48 1111.97 o
-6 11 1 94047.32 109936.58 1598.69 o
-3 11 1 31981.26 32906.72 935.09 o
-11 12 1 22665.66 25537.30 1007.75 o
-8 12 1 95757.37 115417.95 1575.51 o
-5 12 1 62452.07 49087.78 1243.53 o
-2 12 1 104603.41 95989.80 1455.06 o
-10 13 1 116912.30 108252.77 1568.28 o
-7 13 1 13746.49 10186.59 828.24 o
-4 13 1 26855.30 28324.25 1008.07 o
-1 13 1 16069.70 14252.03 909.40 o
-12 14 1 42828.72 38975.64 1145.09 o
-9 14 1 18987.47 19176.10 1024.38 o
-6 14 1 146.83 259.74 687.18 o
-3 14 1 66760.34 58089.00 1261.97 o
-14 15 1 20516.04 24317.35 1133.41 o
-11 15 1 180.72 375.64 694.32 o
-8 15 1 1727.39 1671.38 759.28 o
-5 15 1 6572.49 4321.76 774.88 o
-2 15 1 103776.94 104891.33 2149.72 o
-13 16 1 24829.41 23952.95 1202.75 o
-10 16 1 893.36 445.63 820.27 o
-7 16 1 60361.44 60353.43 1551.78 o
-4 16 1 2045.51 1470.18 755.08 o
-1 16 1 5340.91 4980.68 943.78 o
-15 17 1 100.27 -823.84 823.84 o
-12 17 1 38943.14 41381.55 1350.14 o
-9 17 1 303.82 -152.67 826.24 o
-6 17 1 6113.33 7742.32 997.82 o
-3 17 1 40840.59 41640.02 1373.13 o
-17 18 1 12482.04 11597.17 1118.40 o
-14 18 1 82281.30 80962.66 1724.13 o
-11 18 1 101775.54 96986.82 1956.09 o
-8 18 1 198323.08 200669.45 3690.99 o
-5 18 1 20205.80 19025.43 1173.48 o
-2 18 1 10969.51 10666.71 1197.45 o
-16 19 1 2081.77 1563.85 969.10 o
-13 19 1 7943.96 5569.64 1011.54 o
-10 19 1 19064.07 19905.25 1341.28 o
-7 19 1 21613.35 20531.75 1483.83 o
-4 19 1 1330.85 -254.25 992.49 o
-1 19 1 18835.48 18179.38 1490.83 o
-18 20 1 11931.46 12989.23 1477.58 o
-15 20 1 2813.08 1894.19 1075.86 o
-12 20 1 50450.73 53713.07 1919.61 o
-9 20 1 85193.33 81485.03 2105.81 o
-6 20 1 6243.56 6580.47 1207.83 o
-3 20 1 1420.04 1284.40 1147.01 o
-20 21 1 25645.55 28170.93 1771.82 o
-17 21 1 5978.11 4783.27 1168.81 o
-14 21 1 35124.41 41840.12 1992.10 o
-11 21 1 3380.66 3222.54 1420.37 o
-8 21 1 17145.61 17664.16 1519.72 o
-5 21 1 2817.97 1327.63 1189.27 o
-2 21 1 1015.58 1052.43 1239.53 o
-19 22 1 1868.21 3536.60 1348.11 o
-16 22 1 6285.31 5664.22 1309.44 o
-13 22 1 24.96 -509.18 1220.73 o
-10 22 1 63337.74 58091.30 3535.72 o
-7 22 1 13665.57 11385.48 1474.91 o
-4 22 1 768.25 -905.96 1208.24 o
-1 22 1 4004.12 3204.16 1295.02 o
-21 23 1 3.10 -231.65 1365.00 o
-18 23 1 14387.89 15541.51 1662.47 o
-15 23 1 3126.40 3350.41 1402.57 o
-12 23 1 29.88 154.63 1620.12 o
-9 23 1 5547.32 6302.18 1467.43 o
-6 23 1 527.75 -1083.69 1263.51 o
-3 23 1 3703.49 2685.68 1357.48 o
-23 24 1 22822.60 23489.25 2376.32 o
-20 24 1 35713.82 41005.32 2559.81 o
-17 24 1 2301.50 1400.43 1495.52 o
-14 24 1 49145.11 53236.83 2759.88 o
-11 24 1 9461.23 7945.39 1557.38 o
-8 24 1 44848.82 44699.71 2355.12 o
-5 24 1 2974.81 3110.56 1448.16 o
-2 24 1 2218.93 1746.41 1470.17 o
-22 25 1 4787.29 4264.06 1738.33 o
-19 25 1 659.39 1096.66 1567.15 o
-16 25 1 3589.62 2497.20 1529.82 o
-13 25 1 54877.98 59112.26 2570.79 o
-10 25 1 2044.07 -83.20 1534.44 o
-7 25 1 59082.67 61401.22 2798.59 o
-4 25 1 934.67 -824.73 1462.94 o
-1 25 1 1742.22 183.88 1521.84 o
-24 26 1 183.01 1394.15 2107.11 o
-21 26 1 16.76 -657.48 1681.04 o
-18 26 1 4648.70 5301.89 1815.04 o
-15 26 1 1673.02 331.99 1600.84 o
-12 26 1 51678.89 57277.49 3073.83 o
-9 26 1 5678.88 4875.58 1752.45 o
-6 26 1 3654.10 3904.09 1938.92 o
-3 26 1 10640.88 12600.48 2064.70 o
-26 27 1 13046.93 13858.70 2795.26 o
-23 27 1 4707.66 6244.45 2128.25 o
-20 27 1 14673.64 14009.65 2080.11 o
-17 27 1 70.85 -479.27 1688.05 o
-14 27 1 10760.11 11208.57 1830.49 o
-11 27 1 930.16 -1050.06 1779.28 o
-8 27 1 670.14 -1324.83 2005.09 o
-5 27 1 11852.94 11164.67 2444.69 o
-2 27 1 314.02 251.73 1969.02 o
-25 28 1 4169.30 3593.42 2320.67 o
-22 28 1 749.43 213.57 2033.74 o
-19 28 1 6113.61 8160.79 2345.02 o
-16 28 1 960.18 -369.90 1814.09 o
-13 28 1 4269.17 3218.92 1881.05 o
-10 28 1 2135.13 2372.72 2169.85 o
-7 28 1 9326.38 5695.12 2408.12 o
-4 28 1 9694.55 8570.36 2220.76 o
-1 28 1 10219.32 11768.94 3214.40 o
-27 29 1 6420.72 7778.24 3090.09 o
-24 29 1 712.18 503.55 2483.39 o
-21 29 1 466.73 750.37 1979.47 o
-18 29 1 150.25 -2226.36 2226.36 o
-15 29 1 89.68 -1408.29 1760.24 o
-12 29 1 6493.06 4958.96 2337.49 o
-9 29 1 1784.30 844.52 2268.11 o
-6 29 1 735.04 -419.73 2171.51 o
-3 29 1 1490.79 2389.57 2654.55 o
-29 30 1 316.96 903.71 3597.93 o
-26 30 1 13623.56 12716.78 3093.29 o
-23 30 1 2790.85 2357.88 2390.21 o
-20 30 1 4266.90 4183.72 2282.72 o
-17 30 1 8139.15 6787.39 2006.08 o
-14 30 1 11494.58 10905.74 2295.60 o
-11 30 1 2816.24 3277.86 2451.83 o
-8 30 1 2730.97 4752.59 2536.96 o
-5 30 1 1571.80 1972.76 2957.40 o
-2 30 1 569.04 -1241.39 3062.20 o
-28 31 1 5952.72 2654.22 3301.59 o
-25 31 1 522.68 -1627.40 2717.57 o
-22 31 1 1267.29 423.79 2585.43 o
-19 31 1 4300.32 3679.75 2573.50 o
-16 31 1 913.67 1324.55 1992.25 o
-13 31 1 3145.04 1202.71 2457.47 o
-10 31 1 4.05 -1433.68 2464.85 o
-7 31 1 20092.86 16543.94 2835.63 o
-4 31 1 1310.68 2585.49 3304.72 o
-24 32 1 498.43 -1974.00 3100.90 o
-21 32 1 2279.83 -60.30 2421.53 o
-18 32 1 8875.08 5845.93 2428.57 o
-15 32 1 20251.11 19422.96 2782.15 o
-12 32 1 8250.41 8644.45 2804.47 o
-9 32 1 247.73 -1471.53 2718.44 o
-6 32 1 5024.04 3149.05 3239.72 o
-23 33 1 5027.60 273.50 2887.09 o
-20 33 1 1081.01 162.40 2286.64 o
-17 33 1 371.03 1098.69 2613.38 o
-14 33 1 251.88 -1830.26 2388.19 o
-11 33 1 1167.37 1579.98 2741.89 o
-19 34 1 1442.03 -2413.35 2757.08 o
-16 34 1 805.89 -1230.19 2674.52 o
-13 34 1 2255.82 3511.71 2881.87 o
0 1 2 688105.38 295660.56 21789.76 o
-2 2 2 698569.19 907512.88 5887.67 o
-1 3 2 1830.81 4488.40 351.58 o
-3 4 2 71.14 767.03 309.78 o
0 4 2 305290.03 243949.84 3332.88 o
-5 5 2 172319.30 158152.56 2423.74 o
-2 5 2 64959.29 43277.60 870.69 o
-4 6 2 1027.84 3507.02 498.57 o
-1 6 2 158546.00 185487.89 1692.76 o
-6 7 2 24711.59 21228.25 823.39 o
-3 7 2 31843.27 28055.27 1068.41 o
0 7 2 455551.22 440117.25 7117.57 o
-8 8 2 18243.64 17344.44 1021.24 o
-5 8 2 32743.27 38326.55 1007.32 o
-2 8 2 90533.98 92163.51 1399.53 o
-7 9 2 74997.01 78823.50 1309.27 o
-4 9 2 4786.40 3963.16 590.22 o
-1 9 2 705.40 1556.80 513.20 o
-9 10 2 20956.11 26712.27 856.17 o
-6 10 2 9539.62 10120.94 710.92 o
-3 10 2 17671.20 23881.62 978.64 o
0 10 2 25882.61 25848.44 1284.44 o
-11 11 2 16815.74 20491.77 1315.83 o
-8 11 2 13450.19 19317.56 889.96 o
-5 11 2 5334.52 3984.24 645.30 o
-2 11 2 137.67 -97.26 512.22 o
-10 12 2 2467.69 3209.85 633.08 o
-7 12 2 31253.47 32747.74 980.15 o
-4 12 2 51337.21 55601.50 1151.60 o
-1 12 2 61878.93 60995.95 1222.60 o
-12 13 2 48.25 -194.76 640.15 o
-9 13 2 153224.84 169532.92 2432.67 o
-6 13 2 55636.70 53178.74 1207.45 o
-3 13 2 32370.21 36585.68 1041.94 o
0 13 2 29939.16 32403.33 1656.79 o
-14 14 2 9342.60 7569.98 1216.60 o
-11 14 2 370.72 435.31 663.44 o
-8 14 2 101336.59 104564.38 1702.19 o
-5 14 2 57855.69 48282.39 1295.35 o
-2 14 2 28020.42 37530.70 1277.44 o
-13 15 2 77996.84 75698.77 1465.69 o
-10 15 2 69329.66 74505.63 1505.16 o
-7 15 2 35678.56 34525.25 1203.91 o
-4 15 2 45171.95 42764.20 1198.40 o
-1 15 2 26558.52 28332.28 1211.25 o
-15 16 2 57805.23 56928.53 1426.01 o
-12 16 2 22030.77 23726.12 1189.12 o
-9 16 2 7926.75 9571.70 990.89 o
-6 16 2 48887.54 48622.38 1300.63 o
-3 16 2 22107.67 25028.16 1242.98 o
0 16 2 240425.97 237605.30 3883.12 o
-17 17 2 66927.13 66074.99 2299.78 o
-14 17 2 83.43 433.77 831.05 o
-11 17 2 4314.22 4650.39 905.50 o
-8 17 2 464.12 1104.91 808.56 o
-5 17 2 11510.98 12121.15 1048.19 o
-2 17 2 85106.80 81599.47 2018.63 o
-16 18 2 24679.08 23500.92 1331.78 o
-13 18 2 2358.84 1500.52 902.63 o
-10 18 2 19479.73 19913.41 1291.09 o
-7 18 2 9980.11 10826.69 1231.48 o
-4 18 2 13883.02 18562.42 1273.89 o
-1 18 2 4023.24 1701.57 1164.00 o
-18 19 2 392.36 -971.68 985.52 o
-15 19 2 133446.05 138321.95 2198.55 o
-12 19 2 104.26 -312.99 1055.29 o
-9 19 2 59816.85 55681.49 1733.35 o
-6 19 2 18494.35 21422.98 1535.95 o
-3 19 2 1740.35 2082.25 1048.81 o
0 19 2 784.19 307.13 1699.87 o
-20 20 2 2520.13 2740.91 1715.55 o
-17 20 2 10029.37 10895.92 1204.19 o
-14 20 2 41163.28 46378.32 1724.43 o
-11 20 2 21804.81 22478.95 1633.84 o
-8 20 2 273.25 -244.51 1102.87 o
-5 20 2 6956.11 5955.22 1216.87 o
-2 20 2 7264.16 8016.99 1331.34 o
-19 21 2 48609.13 53737.64 2011.29 o
-16 21 2 19553.45 21583.63 1550.87 o
-13 21 2 105356.38 106180.30 2473.64 o
-10 21 2 353.10 210.47 1156.48 o
-7 21 2 101.22 -1125.77 1125.77 o
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