#------------------------------------------------------------------------------
#$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $
#$Revision: 26025 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2205173.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_2205173_Fobs
loop_
_publ_author_name
'Dong, Yongkwan'
'Kim, Sangrok'
'Yun, Hoseop'
_publ_section_title
;
 Reinvestigation of Hg~2~GeSe~4~ based on single-crystal data
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i9
_journal_page_last               i11
_journal_volume                  61
_journal_year                    2005
_space_group_IT_number           82
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   5.6741
_cell_length_b                   5.6741
_cell_length_c                   11.2494
_exptl_crystal_F_000             656.00
_reflns_d_resolution_high        0.7716
_[local]_cod_data_source_file    wm6045Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' Hg~2~GeSe~4~'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            447.02
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
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 1 0 2530.70 2358.91 48.26 o
0 2 0 15939.32 18612.06 285.82 o
2 2 0 180335.94 163663.17 445.05 o
-1 3 0 369.03 485.60 52.60 o
1 3 0 10140.04 6533.87 134.63 o
3 3 0 37.11 0.00 0.55 o
-2 4 0 23839.25 23401.09 324.03 o
0 4 0 103344.88 111134.97 2675.10 o
2 4 0 21123.09 20526.13 151.74 o
4 4 0 36390.83 27795.73 106.61 o
-3 5 0 661.73 794.58 233.69 o
-1 5 0 8626.27 8646.59 208.27 o
1 5 0 2884.59 1943.59 118.97 o
3 5 0 10584.17 8718.32 96.44 o
5 5 0 81.28 168.73 106.42 o
-4 6 0 23889.71 20974.07 415.04 o
-2 6 0 23107.43 21882.45 372.30 o
0 6 0 19417.71 18872.58 1191.72 o
2 6 0 30382.79 21486.24 172.04 o
4 6 0 17828.08 15234.66 353.18 o
-1 7 0 1445.34 1951.11 147.90 o
1 7 0 12136.16 12536.95 322.05 o
1 0 1 16721.10 16358.92 142.87 o
3 0 1 49089.26 50095.34 415.65 o
5 0 1 773.22 1028.83 87.63 o
7 0 1 10738.93 10013.35 279.84 o
0 1 1 15113.75 13458.61 120.94 o
2 1 1 38405.68 33580.25 301.54 o
4 1 1 11570.17 10796.24 204.99 o
6 1 1 14956.22 13695.66 296.11 o
1 2 1 42983.71 34732.49 290.78 o
3 2 1 3437.10 3193.17 118.33 o
5 2 1 30811.87 24548.93 398.67 o
7 2 1 1616.86 1091.82 135.23 o
0 3 1 46360.61 46468.07 391.89 o
2 3 1 4437.04 4224.15 93.55 o
4 3 1 26505.45 25477.31 431.65 o
6 3 1 2979.97 2742.67 164.54 o
1 4 1 12092.31 11229.35 171.53 o
3 4 1 30046.61 25214.49 218.80 o
5 4 1 1233.21 1406.07 123.71 o
0 5 1 1056.63 937.24 95.06 o
2 5 1 20240.44 18667.71 184.88 o
4 5 1 3626.43 2375.04 1467.65 o
1 6 1 9434.36 9710.27 191.64 o
3 6 1 1590.00 1748.12 5.57 o
0 7 1 9525.78 10008.47 289.64 o
2 7 1 1891.84 1888.98 159.97 o
0 0 2 1343.37 1433.42 49.23 o
2 0 2 5293.72 5994.94 111.66 o
4 0 2 5238.01 5072.16 142.95 o
6 0 2 7538.46 7123.08 292.53 o
1 1 2 147777.73 176564.78 889.25 o
3 1 2 86994.05 89554.81 660.11 o
5 1 2 34574.82 28186.76 412.33 o
7 1 2 18402.61 16447.28 359.30 o
0 2 2 5353.84 5354.35 100.35 o
2 2 2 1464.49 1584.65 94.37 o
4 2 2 2114.02 2059.82 120.70 o
6 2 2 2406.09 2183.63 141.66 o
1 3 2 84465.21 73686.11 560.49 o
3 3 2 52542.44 53891.26 607.78 o
5 3 2 27520.34 21700.64 3041.32 o
0 4 2 5125.58 5183.30 142.23 o
2 4 2 6897.02 5846.20 136.65 o
4 4 2 2156.80 2368.81 150.01 o
6 4 2 519.05 599.86 138.77 o
1 5 2 39772.11 31790.64 430.22 o
3 5 2 26234.75 25257.08 240.23 o
5 5 2 18450.30 16464.01 406.98 o
0 6 2 7582.08 6675.68 217.29 o
2 6 2 8235.83 7924.92 184.62 o
4 6 2 4129.32 3075.34 188.04 o
1 7 2 15505.13 15242.86 354.07 o
1 0 3 37700.33 47431.91 373.92 o
3 0 3 2446.95 3351.84 108.86 o
5 0 3 22492.29 25192.50 368.38 o
7 0 3 1900.79 1629.58 148.85 o
0 1 3 39889.75 46333.04 344.18 o
2 1 3 18129.21 19858.84 257.88 o
4 1 3 28110.73 33005.31 404.31 o
6 1 3 6188.79 7544.20 228.94 o
1 2 3 17709.91 17559.06 219.47 o
3 2 3 33429.79 34647.03 452.67 o
5 2 3 2305.36 2768.97 173.21 o
0 3 3 3281.92 4137.94 111.02 o
2 3 3 37269.34 33793.83 398.66 o
4 3 3 9933.69 10406.33 303.56 o
6 3 3 15825.62 16321.16 375.41 o
1 4 3 16838.58 18605.98 276.46 o
3 4 3 4853.48 4724.06 173.86 o
5 4 3 15420.97 17423.84 348.28 o
0 5 3 24026.09 23370.88 354.18 o
2 5 3 3663.51 3221.66 153.39 o
4 5 3 15036.75 11432.00 1283.51 o
1 6 3 8733.90 5827.31 213.91 o
3 6 3 9185.82 9155.26 272.44 o
0 7 3 1742.52 1594.06 148.71 o
0 0 4 10285.70 10562.83 168.34 o
2 0 4 199633.48 269416.06 1357.09 o
4 0 4 18274.48 18909.02 368.30 o
6 0 4 30384.33 41522.79 534.39 o
1 1 4 4244.93 4369.14 118.08 o
3 1 4 4767.97 4599.39 145.23 o
5 1 4 581.56 5781.03 2468.09 o
7 1 4 6834.30 9096.22 288.91 o
0 2 4 199831.27 208533.55 1060.67 o
2 2 4 15867.38 15487.45 267.28 o
4 2 4 64694.76 64181.63 726.16 o
6 2 4 21306.39 29493.93 481.19 o
1 3 4 617.20 758.94 71.01 o
3 3 4 4569.83 4693.90 192.41 o
5 3 4 1106.76 1256.19 101.90 o
0 4 4 17794.99 24484.04 329.05 o
2 4 4 69476.85 59269.26 623.26 o
4 4 4 21512.82 25892.51 383.08 o
1 5 4 12964.18 15434.99 297.84 o
3 5 4 1540.05 1241.42 126.98 o
5 5 4 3061.52 4226.03 288.99 o
0 6 4 30889.07 39797.32 525.18 o
2 6 4 15466.74 17400.35 364.68 o
1 7 4 3169.62 4455.52 216.74 o
1 0 5 33175.28 35529.93 367.39 o
3 0 5 1518.46 1291.19 95.71 o
5 0 5 25870.13 35700.56 5863.67 o
0 1 5 30838.63 29914.38 318.41 o
2 1 5 12073.10 11722.70 225.65 o
4 1 5 17319.00 17276.19 326.60 o
6 1 5 3480.75 2855.81 232.16 o
1 2 5 9186.00 9477.22 192.20 o
3 2 5 42645.29 40493.99 535.72 o
5 2 5 1744.20 1254.30 95.84 o
0 3 5 1759.59 1727.96 93.13 o
2 3 5 27172.30 29640.65 426.20 o
4 3 5 4272.44 4577.43 218.84 o
6 3 5 10103.53 9835.44 321.85 o
1 4 5 22939.36 23128.32 346.22 o
3 4 5 2501.95 2989.04 173.45 o
5 4 5 21611.68 23528.82 578.68 o
0 5 5 23773.20 20101.90 454.08 o
2 5 5 1242.67 1574.51 128.99 o
4 5 5 9899.13 10513.19 351.26 o
1 6 5 4738.95 6529.68 232.84 o
3 6 5 12444.48 15513.27 372.05 o
0 0 6 9344.17 9435.45 193.77 o
2 0 6 429.23 455.19 75.86 o
4 0 6 6184.93 6433.88 199.56 o
6 0 6 5348.45 5923.95 283.15 o
1 1 6 97949.03 107453.76 841.37 o
3 1 6 53863.20 53243.89 592.32 o
5 1 6 33575.63 33596.30 438.98 o
0 2 6 381.89 456.61 67.52 o
2 2 6 5507.69 5594.94 189.67 o
4 2 6 432.50 841.07 117.78 o
6 2 6 1977.69 2163.95 178.52 o
1 3 6 61632.35 62107.18 639.93 o
3 3 6 37857.38 41248.19 619.84 o
5 3 6 21409.40 19962.95 312.96 o
0 4 6 6266.79 7817.04 201.42 o
2 4 6 3743.83 3689.19 175.14 o
4 4 6 2170.90 2361.68 153.17 o
1 5 6 24102.33 23317.05 166.00 o
3 5 6 26805.21 26189.20 489.19 o
0 6 6 5314.54 6795.38 277.97 o
2 6 6 6794.30 9076.15 298.43 o
1 0 7 8719.10 9015.75 206.89 o
3 0 7 24258.17 23882.97 370.72 o
5 0 7 1108.60 1322.62 101.70 o
0 1 7 10110.87 9199.10 202.81 o
2 1 7 26131.75 25108.82 380.81 o
4 1 7 10807.33 10996.37 276.66 o
6 1 7 13916.95 16934.65 397.41 o
1 2 7 15548.61 14875.15 275.36 o
3 2 7 3932.20 4192.50 184.78 o
5 2 7 12926.14 12169.83 268.13 o
0 3 7 25275.89 24071.61 363.77 o
2 3 7 7071.31 7188.02 228.17 o
4 3 7 23380.94 23303.03 485.61 o
1 4 7 13151.96 12620.17 285.72 o
3 4 7 11908.96 13504.80 367.57 o
5 4 7 1408.36 1589.56 225.09 o
0 5 7 1549.24 2306.59 155.96 o
2 5 7 15248.84 15007.01 360.76 o
4 5 7 5010.34 5801.51 331.42 o
1 6 7 3970.58 3513.01 263.07 o
0 0 8 149687.83 172208.06 1250.35 o
2 0 8 8816.30 8732.00 222.54 o
4 0 8 56481.48 53378.08 657.03 o
6 0 8 13591.43 13369.37 474.65 o
1 1 8 3987.30 4308.73 174.34 o
3 1 8 1425.80 1900.84 129.32 o
5 1 8 5145.99 4293.63 331.16 o
0 2 8 8540.74 8061.83 208.44 o
2 2 8 89146.63 104017.08 1014.08 o
4 2 8 14658.62 13960.31 349.13 o
1 3 8 6396.09 5654.98 199.11 o
3 3 8 558.62 552.79 141.66 o
5 3 8 412.74 783.50 156.37 o
0 4 8 57182.84 56057.59 662.62 o
2 4 8 12967.70 13427.09 351.07 o
4 4 8 22537.31 28649.34 670.07 o
1 5 8 1879.81 2193.17 170.16 o
3 5 8 6245.03 6735.44 305.40 o
0 6 8 12852.79 13570.90 469.86 o
1 0 9 5880.52 5716.77 194.51 o
3 0 9 25705.48 23659.79 411.04 o
5 0 9 586.91 641.72 136.64 o
0 1 9 5439.55 5189.59 180.56 o
2 1 9 12101.09 13231.32 302.70 o
4 1 9 6439.80 5871.86 230.62 o
1 2 9 22532.74 21164.51 380.80 o
3 2 9 1761.19 1985.79 157.39 o
5 2 9 22354.49 17582.79 427.76 o
0 3 9 23583.45 21385.13 386.31 o
2 3 9 1829.56 2224.06 161.37 o
4 3 9 9421.61 11155.37 356.43 o
1 4 9 3531.59 3345.84 190.21 o
3 4 9 21520.47 23408.31 526.43 o
0 5 9 1236.70 1579.23 159.98 o
2 5 9 9875.47 11131.52 363.13 o
0 0 10 965.35 1115.94 127.20 o
2 0 10 6914.95 6366.14 221.98 o
4 0 10 1770.65 1856.18 153.33 o
1 1 10 47388.48 50896.30 674.05 o
3 1 10 36912.93 36231.84 558.24 o
5 1 10 13576.40 12830.80 350.46 o
0 2 10 6941.26 6033.98 206.95 o
2 2 10 344.25 334.27 120.45 o
4 2 10 2195.96 1975.52 122.69 o
1 3 10 30368.66 27110.66 479.72 o
3 3 10 26013.89 28761.58 578.98 o
0 4 10 1723.47 1743.01 153.84 o
2 4 10 4377.88 3806.35 156.55 o
1 5 10 25285.45 24043.28 523.23 o
1 0 11 10537.09 10265.49 283.85 o
3 0 11 1918.46 1812.56 146.81 o
0 1 11 11142.51 10098.80 279.00 o
2 1 11 6647.52 7131.43 252.45 o
4 1 11 15527.73 11571.04 330.12 o
1 2 11 8402.44 8447.79 278.60 o
3 2 11 8547.73 9487.24 316.01 o
0 3 11 2825.82 1994.05 160.60 o
2 3 11 16504.23 16637.22 422.67 o
1 4 11 4620.81 4388.82 232.99 o
0 0 12 4060.58 4694.90 211.88 o
2 0 12 56869.35 56068.18 735.59 o
4 0 12 8321.00 7437.94 280.43 o
1 1 12 4072.33 4378.81 215.74 o
3 1 12 2885.46 2656.33 191.90 o
0 2 12 57115.13 50685.47 714.32 o
2 2 12 6336.29 7039.27 271.69 o
1 3 12 1638.94 1621.49 170.39 o
0 4 12 7695.13 6484.64 271.97 o
1 0 13 9639.01 9679.76 307.46 o
3 0 13 664.86 595.97 139.45 o
0 1 13 8669.01 8399.70 290.05 o
2 1 13 4369.97 4722.84 236.03 o
1 2 13 1771.59 1636.56 171.07 o
0 3 13 1117.65 1028.73 149.26 o
0 0 14 6720.99 7084.89 271.28 o
2 0 14 1036.87 1009.30 157.49 o
1 1 14 23984.78 23442.28 494.81 o
0 2 14 1023.82 1045.82 154.16 o