#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/68/2016834.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_2016834_Fobs
loop_
_publ_author_name
'Wallus, Sarah'
'Frank, Walter'
_publ_section_title
;
 The first structural characterization of a rare earth ethanesulfonate
;
_journal_coeditor_code           GG3175
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m384
_journal_page_last               m386
_journal_volume                  64
_journal_year                    2008
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 111.328
_cell_angle_gamma                90.000
_cell_length_a                   24.3235
_cell_length_b                   5.4408
_cell_length_c                   27.0655
_exptl_crystal_F_000             2112.00
_reflns_d_resolution_high        0.8069
_[local]_cod_data_source_file    gg3175Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' FrankWallus1 in I2/a'
_shelx_refln_list_code           4
_shelx_F_calc_maximum            661.92
_shelx_F_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -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
4 0 0 59443.08 76929.23 1026.76 o
6 0 0 216364.70 239724.59 4351.75 o
8 0 0 1270.41 1108.54 198.03 o
10 0 0 54199.29 55349.20 2104.74 o
12 0 0 18827.38 17638.23 892.80 o
14 0 0 219689.34 203737.19 13355.52 o
16 0 0 53560.79 53872.94 1955.30 o
18 0 0 6493.66 7003.60 282.50 o
20 0 0 125940.71 119304.20 7668.78 o
22 0 0 4019.95 4453.29 250.29 o
24 0 0 20959.20 21613.07 1051.19 o
26 0 0 11635.53 12174.65 721.80 o
1 1 0 3778.26 4553.57 184.64 o
3 1 0 11512.26 14339.72 348.21 o
5 1 0 76742.66 81920.94 2145.22 o
7 1 0 1192.43 1508.89 133.15 o
9 1 0 57789.38 60112.02 1708.80 o
11 1 0 62939.81 64557.46 1482.84 o
13 1 0 31.49 24.23 136.31 o
15 1 0 1023.15 1116.49 138.51 o
17 1 0 12003.81 11797.58 409.35 o
19 1 0 29000.21 28200.39 813.39 o
21 1 0 8225.75 8052.25 246.07 o
23 1 0 60.72 215.24 178.93 o
25 1 0 23361.09 24552.92 778.18 o
27 1 0 524.83 399.04 259.14 o
0 2 0 22704.25 24019.29 649.70 o
2 2 0 35948.44 38725.64 750.07 o
4 2 0 160.33 181.85 121.06 o
6 2 0 2040.71 2118.40 130.06 o
8 2 0 1439.54 1630.97 131.14 o
10 2 0 6411.27 6176.04 197.31 o
12 2 0 1175.88 1101.89 149.90 o
14 2 0 383.25 377.24 147.50 o
16 2 0 1313.97 1223.50 149.71 o
18 2 0 1966.79 1895.75 146.89 o
20 2 0 698.44 651.83 169.87 o
22 2 0 2311.39 2187.37 208.20 o
24 2 0 44.59 80.17 217.49 o
26 2 0 9.22 30.38 255.68 o
1 3 0 14058.19 13563.69 392.61 o
3 3 0 4050.52 3963.29 151.19 o
5 3 0 48182.59 48538.29 935.54 o
7 3 0 3813.14 4227.64 153.21 o
9 3 0 60006.98 57412.21 2064.13 o
11 3 0 28229.94 27202.91 770.96 o
13 3 0 3669.82 3841.22 147.10 o
15 3 0 34104.61 32776.39 912.05 o
17 3 0 990.91 965.84 175.01 o
19 3 0 11284.40 10933.20 810.68 o
21 3 0 14728.16 13754.46 1163.71 o
23 3 0 1682.90 1420.75 250.46 o
0 4 0 208333.55 193079.33 3420.30 o
2 4 0 56721.96 57284.51 867.43 o
4 4 0 53991.16 51770.86 753.75 o
6 4 0 67864.45 64160.19 906.12 o
8 4 0 2876.72 2936.31 152.50 o
10 4 0 81161.63 76904.40 2296.11 o
12 4 0 294.70 299.44 146.79 o
14 4 0 77356.98 74643.59 2039.47 o
16 4 0 40444.76 40971.84 1412.01 o
18 4 0 5082.07 4915.28 198.25 o
20 4 0 37820.79 39634.40 1099.25 o
22 4 0 4423.86 4527.36 264.00 o
1 5 0 406.20 427.61 182.58 o
3 5 0 4489.26 4633.20 166.96 o
5 5 0 16338.24 16563.23 408.82 o
7 5 0 191.33 248.00 171.14 o
9 5 0 6055.61 5971.76 209.83 o
11 5 0 16776.32 16813.58 550.68 o
13 5 0 1546.56 1604.16 195.91 o
15 5 0 3391.85 3363.95 231.06 o
17 5 0 9.06 0.00 228.18 o
0 6 0 1428.87 1420.27 276.90 o
2 6 0 437.72 410.27 229.88 o
4 6 0 997.68 1016.03 225.22 o
6 6 0 129.87 136.59 234.80 o
8 6 0 53.47 86.32 209.86 o
10 6 0 1208.05 1107.36 242.55 o
12 6 0 208.36 128.94 242.84 o
-26 1 1 3628.24 3683.14 205.08 o
-24 1 1 317.63 290.08 167.75 o
-22 1 1 25217.63 25693.41 733.69 o
-20 1 1 15388.47 15102.85 427.01 o
-18 1 1 2973.27 3014.77 154.10 o
-16 1 1 29940.92 30374.30 622.52 o
-14 1 1 4134.84 4499.47 147.53 o
-12 1 1 17928.31 17051.85 477.10 o
-10 1 1 88294.73 87999.78 4431.83 o
-8 1 1 11637.49 11107.26 340.83 o
-6 1 1 35751.77 38672.27 1312.10 o
-4 1 1 3471.91 4440.14 206.60 o
-2 1 1 44256.58 52218.03 1535.21 o
0 1 1 574.69 642.68 160.56 o
2 1 1 17753.64 22168.61 317.90 o
4 1 1 41660.83 46479.77 1163.66 o
6 1 1 20576.04 22354.82 600.60 o
8 1 1 114570.09 114387.38 4205.84 o
10 1 1 42951.81 42921.48 1176.71 o
12 1 1 4360.26 4492.61 157.56 o
14 1 1 23637.68 23201.73 469.37 o
16 1 1 4552.00 4687.96 149.30 o
18 1 1 17094.94 16698.67 364.69 o
20 1 1 7213.40 7499.29 211.19 o
22 1 1 12824.91 13204.70 397.60 o
24 1 1 17573.33 17801.03 545.40 o
26 1 1 194.83 253.44 216.76 o
-25 2 1 40804.89 41238.34 2603.77 o
-23 2 1 3464.46 3457.27 258.31 o
-21 2 1 41098.45 41466.33 2683.14 o
-19 2 1 8366.54 8470.86 539.02 o
-17 2 1 41365.21 39912.45 2106.66 o
-15 2 1 36243.18 35198.41 1184.65 o
-13 2 1 9999.85 9618.46 290.91 o
-11 2 1 147124.13 135314.61 4777.49 o
-9 2 1 2782.53 2496.84 132.70 o
-7 2 1 52611.02 51759.09 1108.73 o
-5 2 1 82703.34 80147.92 2274.87 o
-3 2 1 95953.30 95270.07 1848.34 o
-1 2 1 252035.63 240789.80 4938.93 o
1 2 1 11685.98 10727.80 225.30 o
3 2 1 93577.52 93574.35 1306.94 o
5 2 1 64279.25 63017.97 1397.59 o
7 2 1 13232.46 14111.53 323.28 o
9 2 1 180412.59 169246.66 4951.78 o
11 2 1 16.36 113.58 130.35 o
13 2 1 59817.43 57514.80 2020.12 o
15 2 1 63995.99 59999.83 2017.57 o
17 2 1 12435.06 12323.61 557.13 o
19 2 1 60991.77 59448.01 3302.63 o
21 2 1 5141.94 5241.66 349.64 o
23 2 1 32826.15 33152.42 2255.49 o
25 2 1 3264.36 2922.47 221.41 o
-24 3 1 299.64 237.25 239.65 o
-22 3 1 24526.14 25607.22 2001.14 o
-20 3 1 8318.66 8184.82 576.35 o
-18 3 1 1453.76 1275.99 188.88 o
-16 3 1 25964.50 24463.39 657.08 o
-14 3 1 114.61 101.34 139.90 o
-12 3 1 4584.22 4612.34 159.29 o
-10 3 1 26130.71 25364.01 721.57 o
-8 3 1 12136.96 11866.63 355.23 o
-6 3 1 18675.90 18994.00 399.28 o
-4 3 1 2042.18 1881.74 148.04 o
-2 3 1 44242.34 43068.22 503.87 o
0 3 1 10403.40 10278.12 381.84 o
2 3 1 27586.55 27421.79 703.32 o
4 3 1 47567.88 48773.77 889.61 o
6 3 1 1257.81 1404.77 136.55 o
8 3 1 29468.31 27288.13 1134.45 o
10 3 1 32135.53 30861.73 962.19 o
12 3 1 1833.17 1705.93 147.11 o
14 3 1 13389.10 12981.13 297.92 o
16 3 1 604.78 658.46 141.16 o
18 3 1 11345.21 10761.12 960.99 o
20 3 1 3319.49 3069.16 292.53 o
22 3 1 6553.78 6547.60 560.80 o
24 3 1 9070.07 8485.30 727.30 o
-21 4 1 109.43 108.30 250.76 o
-19 4 1 1770.33 1608.60 219.06 o
-17 4 1 436.79 499.35 190.94 o
-15 4 1 1217.93 1335.37 190.66 o
-13 4 1 2934.80 3155.44 190.40 o
-11 4 1 7.40 76.83 144.53 o
-9 4 1 566.24 670.28 140.29 o
-7 4 1 2377.29 2454.79 151.25 o
-5 4 1 1393.13 1540.69 137.05 o
-3 4 1 5910.81 5942.67 166.98 o
-1 4 1 6644.00 6941.54 178.86 o
1 4 1 3728.81 3590.15 148.62 o
3 4 1 252.94 336.47 125.33 o
5 4 1 3775.64 3801.62 149.43 o
7 4 1 18172.51 17290.76 545.45 o
9 4 1 446.25 487.89 136.67 o
11 4 1 12713.47 12270.75 304.75 o
13 4 1 5119.34 5158.50 192.61 o
15 4 1 221.65 256.72 190.43 o
17 4 1 226.84 195.40 193.62 o
19 4 1 459.70 459.16 219.20 o
21 4 1 2473.06 2165.98 248.44 o
-18 5 1 3908.40 3933.88 252.51 o
-16 5 1 6115.34 6430.90 259.12 o
-14 5 1 963.61 873.95 190.13 o
-12 5 1 20408.40 20273.19 537.94 o
-10 5 1 5281.00 5523.09 192.15 o
-8 5 1 2895.66 3107.16 184.66 o
-6 5 1 30564.82 30420.52 599.43 o
-4 5 1 1375.87 1363.38 194.93 o
-2 5 1 8267.47 8613.26 182.31 o
0 5 1 7504.13 7592.19 199.10 o
2 5 1 4739.18 4984.43 185.73 o
4 5 1 18002.22 17705.37 414.88 o
6 5 1 75.08 21.70 164.25 o
8 5 1 29531.18 30244.81 665.12 o
10 5 1 7369.26 7389.53 217.65 o
12 5 1 3486.03 3272.12 184.21 o
14 5 1 7948.65 7943.85 324.00 o
16 5 1 1014.81 779.47 220.90 o
18 5 1 13182.03 12825.97 281.37 o
-11 6 1 27042.25 27502.69 774.57 o
-9 6 1 5607.92 5696.56 307.42 o
-7 6 1 20110.68 21450.04 462.73 o
-5 6 1 14436.17 14887.23 251.14 o
-3 6 1 10042.52 10985.78 250.58 o
-1 6 1 62955.22 65702.74 1105.60 o
1 6 1 1545.29 1622.06 228.73 o
3 6 1 20510.62 21522.00 391.41 o
5 6 1 36462.55 37179.17 1265.61 o
7 6 1 5467.75 5915.32 229.15 o
9 6 1 23981.94 24398.14 791.84 o
11 6 1 812.06 760.51 242.57 o
-28 0 2 22373.73 22279.91 1438.88 o
-26 0 2 36546.42 39195.94 1610.33 o
-24 0 2 7698.10 7672.59 279.96 o
-22 0 2 25166.75 24005.86 1223.36 o
-20 0 2 4252.49 3816.05 207.92 o
-18 0 2 90533.46 87603.12 4029.90 o
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2 0 2 275506.97 269460.56 17283.89 o
4 0 2 438135.19 393403.53 16440.74 o
6 0 2 101833.32 112460.28 5647.57 o
8 0 2 73713.99 75558.17 3046.39 o
10 0 2 74429.80 77431.75 3312.01 o
12 0 2 145005.33 141413.05 7280.69 o
14 0 2 26420.62 25379.59 842.37 o
16 0 2 19544.76 19209.05 800.16 o
18 0 2 228250.69 216698.13 10672.22 o
20 0 2 86.61 25.75 254.44 o
22 0 2 11053.26 11389.04 407.61 o
24 0 2 17543.54 18047.89 914.08 o
26 0 2 6196.74 6944.56 366.48 o
-27 1 2 10334.03 9907.05 454.31 o
-25 1 2 8043.18 7788.58 287.02 o
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-19 1 2 50138.41 48690.64 997.55 o
-17 1 2 3344.05 3306.92 149.21 o
-15 1 2 8906.59 8725.99 170.40 o
-13 1 2 65202.38 66589.78 1335.17 o
-11 1 2 6141.16 6478.39 140.90 o
-9 1 2 47083.36 49492.51 949.16 o
-7 1 2 116783.75 121607.17 3573.78 o
-5 1 2 44175.15 47663.70 1920.78 o
-3 1 2 27167.44 32810.52 802.66 o
-1 1 2 93348.13 109023.20 2720.67 o
1 1 2 90709.48 106731.33 2075.69 o
3 1 2 331.75 498.52 144.21 o
5 1 2 15809.60 17169.77 573.90 o
7 1 2 94612.62 89224.85 3114.27 o
9 1 2 22586.11 23726.58 631.02 o
11 1 2 17179.63 17417.76 522.31 o
13 1 2 21098.06 20450.07 756.98 o
15 1 2 63.99 115.87 137.02 o
17 1 2 7165.53 7462.78 280.89 o
19 1 2 5672.07 5666.57 199.10 o
21 1 2 17417.26 17943.02 449.96 o
23 1 2 13440.81 13507.12 364.97 o
25 1 2 3333.94 3456.55 234.66 o
-26 2 2 18.25 38.07 240.80 o
-24 2 2 524.18 479.42 180.57 o
-22 2 2 843.77 758.23 186.44 o
-20 2 2 15.61 0.00 160.23 o
-18 2 2 146.33 140.17 135.33 o
-16 2 2 3236.77 3153.35 185.14 o
-14 2 2 51.63 26.80 133.68 o
-12 2 2 2271.18 2497.33 153.82 o
-10 2 2 1209.39 1465.81 149.97 o
-8 2 2 2441.06 2851.40 143.29 o
-6 2 2 1786.41 2023.78 140.65 o
-4 2 2 21225.66 23401.77 227.41 o
-2 2 2 11008.56 11484.24 213.83 o
0 2 2 11939.10 12232.70 194.14 o
2 2 2 6075.06 6396.26 156.33 o
4 2 2 9192.12 9897.59 178.00 o
6 2 2 42.15 45.52 124.68 o
8 2 2 8480.77 8298.57 185.56 o
10 2 2 3015.17 3106.41 151.68 o
12 2 2 3817.74 4104.21 158.79 o
14 2 2 809.93 1006.77 134.83 o
16 2 2 1110.61 1043.13 140.21 o
18 2 2 1411.19 1310.56 147.14 o
20 2 2 2341.61 2153.25 174.99 o
22 2 2 365.00 335.95 175.14 o
24 2 2 6.24 0.00 213.47 o
-25 3 2 929.22 745.98 232.81 o
-23 3 2 27487.92 27561.18 2392.89 o
-21 3 2 6058.83 5474.82 436.16 o
-19 3 2 7198.46 7139.28 248.93 o
-17 3 2 53664.42 50896.80 1415.79 o
-15 3 2 5794.99 5271.79 160.80 o
-13 3 2 29937.23 29139.36 1018.83 o
-11 3 2 13183.99 13343.50 341.44 o
-9 3 2 53800.09 50988.07 1087.96 o
-7 3 2 27555.19 26134.44 876.17 o
-5 3 2 4026.39 3924.28 150.96 o
-3 3 2 127961.14 129693.19 3180.82 o
-1 3 2 15376.66 14891.71 190.34 o
1 3 2 1755.24 1422.36 145.42 o
3 3 2 40625.09 40690.22 704.41 o
5 3 2 8577.64 8621.28 162.79 o
7 3 2 43847.02 42691.28 1128.68 o
9 3 2 17536.44 17151.74 324.48 o
11 3 2 16972.92 16378.26 673.84 o
13 3 2 30249.00 29735.44 716.97 o
15 3 2 2707.93 2766.19 156.58 o
17 3 2 15247.76 14436.02 1167.53 o
19 3 2 1948.01 1856.33 195.89 o
21 3 2 7879.93 7570.76 611.44 o
23 3 2 10870.42 10667.34 724.22 o
-22 4 2 17272.52 18053.69 902.35 o
-20 4 2 777.04 722.65 224.83 o
-18 4 2 27523.82 29014.37 707.60 o
-16 4 2 30356.20 30240.17 615.43 o
-14 4 2 23092.77 21611.40 953.87 o
-12 4 2 101828.96 93707.81 2737.95 o
-10 4 2 17946.70 16980.27 741.80 o
-8 4 2 35634.29 34797.13 553.62 o
-6 4 2 38358.41 36853.72 697.18 o
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-2 4 2 57414.48 55082.21 698.61 o
0 4 2 6717.49 6641.83 153.05 o
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4 4 2 105144.90 99924.37 1922.11 o
6 4 2 14485.44 14041.15 240.37 o
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10 4 2 9.24 52.57 145.16 o
12 4 2 33724.60 31932.42 1096.77 o
14 4 2 25233.90 24560.69 1001.81 o
16 4 2 21474.36 20624.95 542.89 o
18 4 2 56649.92 58954.50 1314.55 o
20 4 2 4020.26 4410.84 248.20 o
-19 5 2 3830.02 3479.73 318.25 o
-17 5 2 7183.23 7181.54 263.60 o
-15 5 2 94.86 105.08 235.77 o
-13 5 2 12458.89 13167.58 253.68 o
-11 5 2 50.07 84.52 179.96 o
-9 5 2 19009.27 19010.12 378.26 o
-7 5 2 17122.74 16489.68 425.99 o
-5 5 2 1190.94 1209.15 186.30 o
-3 5 2 5153.67 5710.91 196.78 o
-1 5 2 6276.43 6382.64 177.81 o
1 5 2 8807.38 8425.57 171.80 o
3 5 2 2597.46 2608.16 168.91 o
5 5 2 8488.57 8582.91 197.42 o
7 5 2 31317.01 31189.13 667.05 o
9 5 2 2763.79 2679.15 179.08 o
11 5 2 3563.83 3601.73 184.42 o
13 5 2 13716.79 13484.91 560.49 o
15 5 2 117.80 105.15 237.56 o
17 5 2 1683.46 1580.90 235.30 o
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-6 6 2 149.40 82.74 235.52 o
-4 6 2 620.70 629.86 200.57 o
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0 6 2 50.18 78.47 220.55 o
2 6 2 1571.82 1558.91 247.92 o
4 6 2 25.61 74.17 259.44 o
6 6 2 57.70 13.75 208.88 o
8 6 2 933.54 861.52 231.05 o
10 6 2 509.37 481.99 241.46 o
-28 1 3 5816.61 5835.63 228.04 o
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-22 1 3 3229.17 3360.56 185.42 o
-20 1 3 13045.80 12151.79 196.34 o
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0 1 3 34236.69 40153.64 878.54 o
2 1 3 26125.80 31939.02 1291.98 o
4 1 3 55762.56 58204.60 2467.84 o
6 1 3 43727.71 42932.83 1519.85 o
8 1 3 31764.29 32201.56 1050.04 o
10 1 3 98145.17 92834.91 2589.65 o
12 1 3 39726.54 39450.54 1095.95 o
14 1 3 2939.26 2960.68 156.11 o
16 1 3 36514.01 35978.11 742.39 o
18 1 3 81.02 116.69 137.17 o
20 1 3 23682.72 22965.69 640.25 o
22 1 3 12657.53 13206.43 410.14 o
24 1 3 6223.64 6492.35 226.06 o
26 1 3 24183.09 24396.17 847.78 o
-27 2 3 9726.27 9527.02 694.78 o
-25 2 3 2379.03 2014.33 223.06 o
-23 2 3 35044.82 35559.27 2379.81 o
-21 2 3 820.82 691.73 161.98 o
-19 2 3 21997.91 20587.39 1557.01 o
-17 2 3 3439.74 3440.16 216.46 o
-15 2 3 45038.82 41611.32 1755.50 o
-13 2 3 106460.08 97108.51 4108.65 o
-11 2 3 3501.19 3856.50 163.80 o
-9 2 3 136447.58 134595.31 3037.85 o
-7 2 3 51168.42 50937.51 1339.05 o
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3 2 3 9670.64 8724.40 152.89 o
5 2 3 90144.55 91234.87 2246.17 o
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1 2 27 23121.77 23931.19 733.69 o
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1 2 29 208.88 75.19 226.41 o
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0 0 30 582.97 698.42 341.36 o
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1 1 30 692.66 637.07 219.22 o
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