#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/05/2200573.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_2200573_Fobs
loop_
_publ_author_name
'Niemeyer, Mark'
_publ_section_title
;
 trans-Diiodopentakis(tetrahydrofuran)ytterbium(III)
 tetraiodo-trans-bis(tetrahydrofuran)ytterbium(III)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m363
_journal_page_last               m364
_journal_volume                  57
_journal_year                    2001
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 98.050
_cell_angle_gamma                90.000
_cell_length_a                   12.7220
_cell_length_b                   12.0370
_cell_length_c                   28.5510
_exptl_crystal_F_000             2952.00
_reflns_d_resolution_high        0.7829
_[local]_cod_data_source_file    ya6041Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' nie102 in C2/c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            1549.57
_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+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
2 0 0 569321.19 672603.31 3966.60 o
4 0 0 550199.19 531210.44 5061.07 o
6 0 0 88652.98 93605.44 1937.99 o
8 0 0 11325.70 11059.77 648.32 o
10 0 0 193519.25 185691.17 4332.58 o
12 0 0 15152.08 15110.02 930.65 o
14 0 0 55440.16 52806.64 1767.19 o
16 0 0 336.50 1648.68 1056.13 o
1 1 0 11185.31 9086.93 533.29 o
3 1 0 92606.71 92033.45 2154.09 o
5 1 0 229237.89 233509.94 3834.15 o
7 1 0 14511.69 14395.47 686.66 o
9 1 0 14832.76 14189.83 815.63 o
11 1 0 23427.74 22726.03 1052.65 o
13 1 0 4534.44 5754.70 899.28 o
15 1 0 11308.10 13363.74 1150.24 o
0 2 0 456304.34 441714.53 3245.08 o
2 2 0 43856.28 47362.16 1383.78 o
4 2 0 131650.16 135631.17 2788.47 o
6 2 0 33125.16 33172.33 975.96 o
8 2 0 52201.68 50788.49 1481.37 o
10 2 0 357210.38 333560.19 7040.89 o
12 2 0 59282.23 62995.02 1739.31 o
14 2 0 155501.13 157147.70 3750.49 o
1 3 0 71801.78 76041.57 1962.39 o
3 3 0 999.72 334.62 372.96 o
5 3 0 52974.60 52897.27 1394.23 o
7 3 0 103866.34 106652.00 2373.68 o
9 3 0 32692.98 31910.55 1202.53 o
11 3 0 7170.75 7211.68 787.74 o
13 3 0 1815.70 -829.57 847.00 o
15 3 0 3075.71 2690.87 1000.36 o
0 4 0 706160.56 665098.81 5608.31 o
2 4 0 119361.42 103100.19 2788.47 o
4 4 0 670575.25 581343.63 6699.30 o
6 4 0 378209.31 352385.88 5698.94 o
8 4 0 60469.31 59216.64 1634.74 o
10 4 0 73572.23 75804.55 1896.16 o
12 4 0 5790.51 6357.71 840.03 o
14 4 0 46261.37 46661.55 1680.05 o
1 5 0 21553.21 20376.74 1219.96 o
3 5 0 72683.51 61698.38 1795.08 o
5 5 0 1061.39 435.70 470.55 o
7 5 0 116221.34 106962.21 2683.90 o
9 5 0 72270.45 72820.88 1990.27 o
11 5 0 17329.62 18400.41 958.54 o
13 5 0 13570.92 14329.25 1063.10 o
15 5 0 7745.43 9693.42 1160.70 o
0 6 0 44435.96 45005.90 1171.16 o
2 6 0 13038.79 14039.94 745.92 o
4 6 0 237045.78 219511.83 4782.23 o
6 6 0 244616.23 231561.50 5357.35 o
8 6 0 53771.91 50398.10 1484.86 o
10 6 0 98627.22 94100.40 2356.26 o
12 6 0 3199.06 4395.33 888.82 o
14 6 0 86358.35 88101.70 2593.28 o
1 7 0 102426.36 104058.72 2718.76 o
3 7 0 98.61 -533.29 533.29 o
5 7 0 28367.48 27706.93 1021.28 o
7 7 0 66164.04 61809.92 1714.91 o
9 7 0 8214.86 8609.40 833.06 o
11 7 0 7735.02 7361.56 906.25 o
13 7 0 3542.44 3140.51 965.51 o
0 8 0 430327.13 416590.41 6267.09 o
2 8 0 65684.39 67010.41 2171.52 o
4 8 0 244153.86 238717.41 4782.23 o
6 8 0 112199.53 112469.45 2753.61 o
8 8 0 39793.71 39676.44 1352.41 o
10 8 0 90505.58 83584.38 2314.43 o
12 8 0 2366.52 1491.83 899.28 o
1 9 0 70753.85 69380.61 1822.96 o
3 9 0 47228.64 47100.74 1592.91 o
5 9 0 25693.55 23339.49 1045.68 o
7 9 0 6393.28 4691.60 745.92 o
9 9 0 24499.18 25490.10 1101.45 o
11 9 0 13.96 927.17 819.11 o
13 9 0 409.51 418.27 1007.33 o
0 10 0 258570.00 252105.56 5775.62 o
2 10 0 11511.17 8023.82 1470.92 o
4 10 0 47762.85 49547.62 1599.88 o
6 10 0 12594.46 10944.74 895.80 o
8 10 0 20123.89 17183.94 1024.76 o
10 10 0 108739.49 107600.08 2809.38 o
12 10 0 22366.57 22140.45 1401.21 o
1 11 0 6231.32 5141.24 697.12 o
3 11 0 2002.96 3736.55 979.45 o
5 11 0 67831.86 67226.52 2004.21 o
7 11 0 9.20 -108.05 794.71 o
9 11 0 893.22 742.43 892.31 o
11 11 0 16785.17 16092.96 1275.72 o
0 12 0 180385.53 186241.89 3966.60 o
2 12 0 22401.97 18895.37 1711.42 o
4 12 0 50957.77 54504.13 1951.93 o
6 12 0 19879.79 19379.86 1174.64 o
8 12 0 14607.42 11972.99 1136.30 o
10 12 0 57365.61 56313.14 1990.27 o
1 13 0 8563.98 8389.81 864.43 o
3 13 0 12714.10 14039.94 1631.25 o
5 13 0 2361.82 2056.50 1035.22 o
7 13 0 4320.86 3109.14 989.91 o
0 14 0 55281.18 57362.31 1735.82 o
2 14 0 9819.94 11254.96 1495.32 o
4 14 0 41319.52 52444.14 2056.50 o
6 14 0 25279.05 24768.58 1554.57 o
1 15 0 25221.39 26828.56 1212.98 o
3 15 0 542.01 2906.98 1805.53 o
-15 1 1 192.99 -122.00 989.91 o
-13 1 1 3425.74 3952.66 881.85 o
-11 1 1 54163.61 48128.99 1592.91 o
-9 1 1 79524.35 75243.37 1951.93 o
-7 1 1 57506.69 53646.67 1404.69 o
-5 1 1 7768.62 8421.18 508.90 o
-3 1 1 1919.89 1526.69 481.01 o
-1 1 1 134.36 317.19 292.79 o
1 1 1 1131.89 735.46 512.38 o
3 1 1 11766.04 14134.06 738.94 o
5 1 1 82245.19 84417.44 2112.27 o
7 1 1 129620.28 129367.56 2938.35 o
9 1 1 34159.24 35734.24 1188.59 o
11 1 1 443.60 1258.30 742.43 o
13 1 1 3011.01 3224.17 860.94 o
15 1 1 2907.57 1875.25 1035.22 o
-16 2 1 3750.98 1704.45 1125.84 o
-14 2 1 3793.58 2530.54 1014.31 o
-12 2 1 682.66 1310.58 756.37 o
-10 2 1 27889.30 25591.18 1171.16 o
-8 2 1 31578.21 30579.06 1049.16 o
-6 2 1 1097.92 606.49 435.70 o
-4 2 1 53250.56 56940.55 1369.84 o
-2 2 1 28037.31 31729.30 968.99 o
0 2 1 12467.45 11757.67 507.18 o
2 2 1 126929.97 126471.05 2791.96 o
4 2 1 9635.21 9560.97 603.01 o
6 2 1 53408.91 51408.93 1366.35 o
8 2 1 51985.71 51168.43 1519.72 o
10 2 1 4464.60 2502.65 794.71 o
12 2 1 4640.34 4273.33 874.88 o
14 2 1 8724.30 5918.53 1132.82 o
-15 3 1 5866.71 7570.69 1087.50 o
-13 3 1 9256.73 8968.42 989.91 o
-11 3 1 133.15 -683.18 683.18 o
-9 3 1 43.34 -393.87 630.89 o
-7 3 1 29305.91 28557.42 968.99 o
-5 3 1 170463.25 170420.81 3503.02 o
-3 3 1 136649.83 138858.83 2729.21 o
-1 3 1 30566.39 31028.70 1024.76 o
1 3 1 285721.63 280788.44 5179.58 o
3 3 1 173254.75 156813.08 3489.07 o
5 3 1 43660.30 42325.48 1233.90 o
7 3 1 789.06 313.70 508.90 o
9 3 1 2842.20 2816.35 683.18 o
11 3 1 15211.88 13426.48 913.22 o
13 3 1 24607.24 24967.26 1254.81 o
15 3 1 263.24 -1125.84 1125.84 o
-14 4 1 3299.89 -261.42 1017.79 o
-12 4 1 45.47 847.00 704.09 o
-10 4 1 1625.58 1620.80 690.15 o
-8 4 1 87.61 -561.18 561.18 o
-6 4 1 18214.05 17445.36 735.46 o
-4 4 1 95562.37 95435.38 2171.52 o
-2 4 1 33675.00 31161.15 930.65 o
0 4 1 10555.73 9973.19 411.41 o
2 4 1 71626.38 72332.91 1962.39 o
4 4 1 75280.90 67108.00 1934.50 o
6 4 1 1095.49 578.61 512.38 o
8 4 1 667.66 1348.92 596.04 o
10 4 1 3012.09 1659.14 770.31 o
12 4 1 4927.95 5643.17 850.48 o
14 4 1 2154.12 616.95 979.45 o
-15 5 1 66.25 101.08 1010.82 o
-13 5 1 628.22 1084.02 843.51 o
-11 5 1 8101.94 6525.02 826.08 o
-9 5 1 16431.85 16253.29 930.65 o
-7 5 1 7856.95 6514.56 651.80 o
-5 5 1 18660.23 16671.56 752.89 o
-3 5 1 11239.78 10097.75 564.67 o
-1 5 1 7745.07 7445.21 484.50 o
1 5 1 1114.08 1474.40 840.03 o
3 5 1 7684.52 6838.72 634.38 o
5 5 1 78467.45 73852.63 2004.21 o
7 5 1 54445.46 51722.63 1463.95 o
9 5 1 24123.50 23939.01 1049.16 o
11 5 1 6773.94 7731.03 867.91 o
13 5 1 191.34 662.26 867.91 o
15 5 1 422.18 -1174.64 1174.64 o
-14 6 1 77.44 -1028.25 1028.25 o
-12 6 1 302.64 -52.28 787.74 o
-10 6 1 0.49 -83.65 690.15 o
-8 6 1 2660.25 2387.63 669.23 o
-6 6 1 14580.72 14263.02 752.89 o
-4 6 1 18101.34 14534.90 686.66 o
-2 6 1 44.96 -142.91 400.84 o
0 6 1 26390.25 25236.87 598.90 o
2 6 1 67243.54 71705.50 2004.21 o
4 6 1 42173.35 41851.45 1272.24 o
6 6 1 7057.44 6294.97 690.15 o
8 6 1 3762.80 4210.59 735.46 o
10 6 1 3261.49 2230.78 784.26 o
12 6 1 2801.80 24.40 895.80 o
14 6 1 670.64 -864.43 1080.53 o
-13 7 1 156.35 -237.02 902.77 o
-11 7 1 16714.00 16424.09 968.99 o
-9 7 1 26607.96 28543.47 1125.84 o
-7 7 1 14856.30 13660.02 787.74 o
-5 7 1 5838.40 5095.93 592.55 o
-3 7 1 9479.25 9815.41 547.24 o
-1 7 1 21.00 1052.65 941.11 o
1 7 1 15152.21 15845.48 895.80 o
3 7 1 8.70 801.68 641.35 o
5 7 1 20577.41 21349.22 986.42 o
7 7 1 74439.50 72468.85 1983.30 o
9 7 1 31952.27 29822.68 1199.04 o
11 7 1 3181.06 2666.47 881.85 o
13 7 1 831.67 -972.48 972.48 o
-12 8 1 7368.41 9045.10 979.45 o
-10 8 1 42517.31 42865.75 1537.14 o
-8 8 1 41296.77 38515.74 1296.64 o
-6 8 1 11822.20 10254.60 759.86 o
-4 8 1 3281.96 2429.45 603.01 o
-2 8 1 791.06 268.39 582.09 o
0 8 1 7220.85 6948.57 407.85 o
2 8 1 8752.77 7061.80 1199.04 o
4 8 1 2474.72 3520.44 752.89 o
6 8 1 72311.24 70056.82 2032.10 o
8 8 1 55301.28 55082.73 1645.20 o
10 8 1 5535.12 3161.43 944.59 o
12 8 1 1722.37 1603.37 927.17 o
-13 9 1 2803.72 271.88 1066.59 o
-11 9 1 425.76 -700.60 836.54 o
-9 9 1 559.94 0.00 770.31 o
-7 9 1 1601.93 1192.07 676.20 o
-5 9 1 20897.90 18644.41 1003.85 o
-3 9 1 12427.79 11938.14 798.20 o
-1 9 1 230.97 -589.06 589.06 o
1 9 1 26619.29 27560.54 1111.90 o
3 9 1 20522.77 22373.98 1331.49 o
5 9 1 737.38 467.07 777.29 o
7 9 1 3619.15 4154.82 749.40 o
9 9 1 54.88 76.68 853.97 o
11 9 1 1666.47 90.63 944.59 o
-12 10 1 835.77 331.13 1024.76 o
-10 10 1 1574.32 756.37 913.22 o
-8 10 1 3081.69 3349.65 791.23 o
-6 10 1 8584.45 9564.45 777.29 o
-4 10 1 25810.02 26539.26 1063.10 o
-2 10 1 3272.42 3070.80 1024.76 o
0 10 1 4440.05 3424.01 476.68 o
2 10 1 11935.46 11331.64 1561.54 o
4 10 1 26572.57 27096.95 1303.61 o
6 10 1 11797.83 10676.35 968.99 o
8 10 1 4458.38 3938.71 923.68 o
10 10 1 1794.97 149.88 986.42 o
12 10 1 1140.64 1282.70 1108.42 o
-11 11 1 204.43 -982.94 982.94 o
-9 11 1 42.41 202.16 843.51 o
-7 11 1 716.33 352.04 738.94 o
-5 11 1 122.13 968.99 721.52 o
-3 11 1 388.53 243.99 745.92 o
-1 11 1 2405.49 3231.14 630.89 o
1 11 1 4997.54 4099.05 742.43 o
3 11 1 5730.96 9125.27 1314.07 o
5 11 1 3778.99 4112.99 986.42 o
7 11 1 429.00 1195.56 829.57 o
9 11 1 1390.43 -1024.76 1024.76 o
11 11 1 1576.77 -352.04 1111.90 o
-10 12 1 1835.37 101.08 1035.22 o
-8 12 1 5432.12 4674.17 944.59 o
-6 12 1 18283.61 20174.58 1108.42 o
-4 12 1 27430.57 27888.18 1237.38 o
-2 12 1 8675.98 8281.75 1596.40 o
0 12 1 3049.81 2441.36 524.96 o
2 12 1 16491.09 17431.42 1568.51 o
4 12 1 7259.14 7762.40 1279.21 o
6 12 1 5420.35 3949.17 1024.76 o
8 12 1 1133.24 393.87 962.02 o
-7 13 1 9.94 -857.45 857.45 o
-5 13 1 7243.60 6821.29 1031.73 o
-3 13 1 6298.01 5298.09 1240.87 o
-1 13 1 192.70 -219.59 759.86 o
1 13 1 6834.23 7682.23 881.85 o
3 13 1 9134.78 10993.54 1718.39 o
5 13 1 369.21 -1132.82 1132.82 o
7 13 1 1907.42 467.07 1049.16 o
-6 14 1 599.12 -993.39 993.39 o
-4 14 1 464.73 331.13 1045.68 o
-2 14 1 506.52 1962.39 1345.44 o
0 14 1 236.33 1294.38 1638.23 o
2 14 1 243.76 1585.94 1216.47 o
4 14 1 3927.96 5238.84 1519.72 o
6 14 1 15291.66 17581.30 1484.86 o
-3 15 1 260.07 -1551.09 1592.91 o
-1 15 1 34.63 -432.21 801.68 o
1 15 1 206.50 2384.14 860.94 o
3 15 1 23.41 4325.61 1861.30 o
-16 0 2 1080.91 704.09 989.91 o
-14 0 2 17933.17 16525.17 1094.47 o
-12 0 2 30942.75 29467.15 1216.47 o
-10 0 2 28902.92 27696.47 1090.99 o
-8 0 2 23404.91 23900.67 878.37 o
-6 0 2 20027.28 18700.17 738.94 o
-4 0 2 27000.68 25120.63 909.74 o
-2 0 2 283193.50 323152.25 2847.72 o
2 0 2 18594.42 20693.93 927.17 o
4 0 2 122323.37 140852.58 3008.06 o
6 0 2 45068.97 54312.42 1380.29 o
8 0 2 72901.73 73535.43 1868.27 o
10 0 2 38125.73 38170.66 1352.41 o
12 0 2 614.64 299.76 766.83 o
14 0 2 73680.62 74514.88 2188.95 o
-15 1 2 53990.75 55166.39 1829.93 o
-13 1 2 114961.37 118753.96 2816.35 o
-11 1 2 22289.45 19676.14 986.42 o
-9 1 2 144355.53 136882.48 2966.23 o
-7 1 2 2527.11 3032.46 470.55 o
-5 1 2 553192.06 550130.25 5587.40 o
-3 1 2 563790.25 525284.94 4684.63 o
3 1 2 71398.90 87338.36 2408.54 o
5 1 2 336776.00 345711.00 4963.48 o
7 1 2 34555.39 36333.76 1160.70 o
9 1 2 283755.13 279470.88 6134.63 o
11 1 2 113106.41 111214.63 2760.58 o
13 1 2 9039.13 11282.84 975.96 o
15 1 2 40238.79 39718.26 1617.31 o
-16 2 2 18732.76 18484.07 1324.52 o
-14 2 2 1464.26 1153.73 899.28 o
-12 2 2 45267.40 41478.49 1422.12 o
-10 2 2 21712.92 21938.29 955.05 o
-8 2 2 17875.26 17382.62 763.34 o
-6 2 2 5115.22 4248.93 446.16 o
-4 2 2 325555.91 336111.69 4196.65 o
-2 2 2 28235.54 31910.55 972.48 o
0 2 2 125261.19 122173.15 1669.03 o
2 2 2 17526.45 19257.87 1171.16 o
4 2 2 13484.39 16051.13 728.49 o
6 2 2 203.83 564.67 491.47 o
8 2 2 99862.03 96216.15 2300.49 o
10 2 2 477.41 853.97 756.37 o
12 2 2 73021.37 73030.02 2171.52 o
14 2 2 1999.55 2227.29 965.51 o
-15 3 2 49447.39 51283.45 1725.37 o
-13 3 2 62798.48 61147.65 1815.99 o
-11 3 2 35432.91 32503.10 1237.38 o
-9 3 2 281794.84 263506.91 5813.96 o
-7 3 2 12371.65 11777.80 596.04 o
-5 3 2 349482.09 350022.69 4806.62 o
-3 3 2 48320.05 53552.56 1289.67 o
-1 3 2 24786.29 22865.45 836.54 o
1 3 2 484086.41 432840.22 6525.02 o
3 3 2 15299.95 12847.87 756.37 o
5 3 2 444351.03 452676.69 6131.15 o
7 3 2 51251.37 54423.96 1505.77 o
9 3 2 165895.98 153958.39 3492.56 o
11 3 2 90768.38 90984.28 2213.35 o
13 3 2 40729.92 40910.34 1523.20 o
15 3 2 87935.94 90520.70 2603.73 o
-14 4 2 59877.36 61015.20 1986.78 o
-12 4 2 1575.49 1317.55 718.03 o
-10 4 2 3907.60 3645.92 707.57 o
-8 4 2 29892.72 26849.48 975.96 o
-6 4 2 185530.83 181048.36 4011.91 o
-4 4 2 11692.08 12283.21 582.09 o
-2 4 2 176860.06 173624.08 3123.09 o
0 4 2 13913.82 14793.57 1718.39 o
2 4 2 228446.95 252938.59 5305.06 o
4 4 2 30639.46 29683.26 1094.47 o
6 4 2 5911.69 6493.65 582.09 o
8 4 2 3292.08 3663.35 679.69 o
10 4 2 145120.44 143198.38 3339.19 o
12 4 2 1082.68 1265.27 822.60 o
14 4 2 10893.67 10993.54 1139.79 o
-15 5 2 9978.89 9362.29 1125.84 o
-13 5 2 12017.00 11024.91 972.48 o
-11 5 2 10762.29 9592.33 819.11 o
-9 5 2 323943.56 313918.94 6667.93 o
-7 5 2 177532.69 169514.55 3597.13 o
-5 5 2 499595.16 447943.25 6124.18 o
-3 5 2 49681.49 45319.61 1139.79 o
-1 5 2 147207.25 133497.98 2973.21 o
1 5 2 728671.25 709048.56 9271.66 o
3 5 2 253137.03 260077.09 5650.14 o
5 5 2 648465.56 585414.81 8574.54 o
7 5 2 7382.30 4747.37 700.60 o
9 5 2 14035.31 13084.89 899.28 o
11 5 2 18328.89 19651.74 1038.70 o
13 5 2 16145.81 16511.23 1150.24 o
15 5 2 77086.72 82015.87 2446.88 o
-14 6 2 18526.14 20456.91 1219.96 o
-12 6 2 6271.55 5834.87 888.82 o
-10 6 2 988.83 1366.35 658.78 o
-8 6 2 1268.14 2621.16 641.35 o
-6 6 2 1903.55 2589.79 526.32 o
-4 6 2 247650.22 235921.95 4600.98 o
-2 6 2 25309.07 25566.78 787.74 o
0 6 2 262742.31 251364.11 12131.58 o
2 6 2 47696.48 48313.72 1753.25 o
4 6 2 8786.29 8386.32 707.57 o
6 6 2 417.18 1185.10 627.41 o
8 6 2 12959.62 10805.32 864.43 o
10 6 2 34970.67 34594.45 1338.47 o
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