#------------------------------------------------------------------------------
#$Date: 2010-01-22 14:33:52 +0200 (Fri, 22 Jan 2010) $
#$Revision: 960 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2224534.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_2224534_Fobs
loop_
_publ_author_name
'Wei, Dan-Yi'
'Zhang, Yan-Guang'
'Wang, Mei-Li'
'Zhu, Zhen-Ke'
_publ_section_title
;
 Poly[[tetraaquabis[\m~4~-2,2'-(<i>p</i>-phenylenedioxy)diacetato][\m~2~-2,2'-(<i>p</i>-phenylenedioxy)diacetato]dierbium(III)]
 hexahydrate]
;
_journal_coeditor_code           ZL2248
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1551
_journal_page_last               m1552
_journal_volume                  65
_journal_year                    2009
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                102.460
_cell_angle_beta                 95.280
_cell_angle_gamma                106.690
_cell_length_a                   8.5993
_cell_length_b                   9.6356
_cell_length_c                   12.6890
_exptl_crystal_F_000             584.00
_reflns_d_resolution_high        0.7707
_[local]_cod_data_source_file    zl2248Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' tref in P-1'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            232.86
_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'
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 0.39 38.80 4.74 o
3 0 0 16173.27 15727.69 395.11 o
4 0 0 8978.62 8996.31 222.14 o
5 0 0 1109.28 1092.62 27.84 o
6 0 0 99.33 110.77 11.55 o
7 0 0 2459.57 2468.14 41.51 o
8 0 0 2841.97 2680.29 52.28 o
9 0 0 591.83 598.33 26.75 o
10 0 0 137.22 139.66 43.24 o
-10 1 0 1723.51 1682.63 65.20 o
-9 1 0 2718.47 2703.17 62.53 o
-8 1 0 1220.60 1201.56 27.10 o
-7 1 0 228.33 220.74 20.75 o
-6 1 0 7535.43 7399.12 95.99 o
-5 1 0 3050.53 3027.43 35.30 o
-4 1 0 8392.25 8690.18 122.76 o
-3 1 0 848.47 902.45 17.77 o
-2 1 0 1030.63 1033.67 7.66 o
1 1 0 13865.05 13211.76 205.98 o
2 1 0 41072.20 34212.27 838.44 o
3 1 0 9153.21 8870.74 133.93 o
4 1 0 121.40 143.80 7.39 o
5 1 0 3263.36 3273.43 95.96 o
6 1 0 5854.82 5674.89 142.17 o
7 1 0 2842.72 2826.19 82.04 o
8 1 0 2.35 10.19 14.22 o
9 1 0 1490.69 1500.15 40.28 o
10 1 0 1613.02 1617.61 68.69 o
-10 2 0 1254.58 1296.19 71.24 o
-9 2 0 532.71 515.41 11.60 o
-8 2 0 867.24 881.13 16.89 o
-7 2 0 5532.99 5542.96 70.58 o
-6 2 0 3781.09 3920.90 43.84 o
-5 2 0 0.06 14.85 3.11 o
-4 2 0 8080.17 8185.92 114.57 o
-3 2 0 1733.66 1691.67 15.18 o
-2 2 0 3410.22 3520.02 65.01 o
-1 2 0 1618.73 1738.41 17.28 o
0 2 0 1310.09 1421.77 47.98 o
1 2 0 4323.88 4459.58 86.04 o
2 2 0 1966.06 1999.19 28.73 o
3 2 0 1669.09 1716.41 47.83 o
4 2 0 7577.50 7802.08 133.73 o
5 2 0 4455.95 4640.06 109.88 o
6 2 0 1199.49 1185.33 42.06 o
7 2 0 881.70 933.28 41.76 o
8 2 0 2910.26 2821.75 100.11 o
9 2 0 1561.65 1475.59 116.99 o
-11 3 0 262.58 255.12 24.13 o
-10 3 0 621.79 612.99 36.96 o
-9 3 0 2024.36 2031.83 52.18 o
-8 3 0 4347.33 4310.29 86.46 o
-7 3 0 381.45 414.36 21.03 o
-6 3 0 1059.77 1132.02 48.28 o
-5 3 0 11679.84 12207.24 315.14 o
-4 3 0 9550.64 9865.10 123.12 o
-3 3 0 1175.76 1259.19 16.75 o
-2 3 0 815.21 805.32 17.47 o
-1 3 0 4119.12 3988.95 51.10 o
0 3 0 11397.89 11079.33 205.66 o
1 3 0 52.84 85.12 10.81 o
2 3 0 3711.04 3742.74 94.93 o
3 3 0 7059.71 6743.36 264.05 o
4 3 0 691.66 669.13 23.84 o
5 3 0 186.76 170.96 34.80 o
6 3 0 976.92 1041.68 69.60 o
7 3 0 2766.50 2660.63 134.76 o
8 3 0 623.42 645.39 72.57 o
9 3 0 2.89 23.10 17.47 o
-11 4 0 991.62 948.94 44.28 o
-10 4 0 2906.05 2879.48 93.35 o
-9 4 0 1013.81 1018.60 42.29 o
-8 4 0 483.93 491.67 46.20 o
-7 4 0 2389.83 2483.21 68.71 o
-6 4 0 4155.90 4138.29 99.22 o
-5 4 0 616.94 579.74 14.55 o
-4 4 0 946.79 1101.08 19.93 o
-3 4 0 13351.65 13227.92 291.45 o
-2 4 0 13854.55 13218.22 236.61 o
-1 4 0 1781.12 1714.03 71.97 o
0 4 0 2450.12 2506.11 41.32 o
1 4 0 10248.96 10240.20 195.38 o
2 4 0 7546.77 7531.13 232.80 o
3 4 0 750.65 708.11 23.88 o
4 4 0 2873.18 2864.56 131.95 o
5 4 0 3149.41 3088.59 159.35 o
6 4 0 2444.68 2323.59 153.87 o
7 4 0 137.86 161.26 23.55 o
8 4 0 473.28 419.40 39.98 o
-11 5 0 616.18 590.26 73.90 o
-10 5 0 6.86 19.09 10.66 o
-9 5 0 1682.12 1686.77 67.53 o
-8 5 0 4660.42 4668.46 137.73 o
-7 5 0 2084.86 2134.01 64.57 o
-6 5 0 13.99 21.99 4.87 o
-5 5 0 4316.53 4455.00 118.45 o
-4 5 0 11177.77 10981.04 375.86 o
-3 5 0 3987.30 3928.54 67.23 o
-2 5 0 1041.35 1175.48 26.73 o
-1 5 0 12661.63 12421.17 351.13 o
0 5 0 10067.00 10216.35 206.86 o
1 5 0 1986.99 1984.16 46.03 o
2 5 0 291.61 316.42 28.73 o
3 5 0 2676.16 2777.45 156.98 o
4 5 0 6472.84 6431.40 283.45 o
5 5 0 3037.00 3102.13 196.67 o
6 5 0 196.17 193.96 18.64 o
7 5 0 1234.04 1290.15 50.04 o
8 5 0 2776.76 2464.85 118.18 o
-10 6 0 1087.99 1161.34 64.86 o
-9 6 0 2012.63 2193.84 86.19 o
-8 6 0 454.13 499.37 33.17 o
-7 6 0 796.71 764.10 16.63 o
-6 6 0 3753.49 3705.42 53.58 o
-5 6 0 6402.34 5238.50 772.42 o
-4 6 0 940.37 1038.84 29.23 o
-3 6 0 641.05 660.42 22.90 o
-2 6 0 9317.40 9249.70 175.38 o
-1 6 0 4228.82 4325.23 215.03 o
0 6 0 309.75 340.96 16.12 o
1 6 0 658.24 741.67 25.01 o
2 6 0 5834.15 6116.89 384.15 o
3 6 0 317.05 361.95 20.89 o
4 6 0 285.90 350.53 46.20 o
5 6 0 1598.17 1630.56 145.87 o
6 6 0 1793.60 1788.87 169.71 o
7 6 0 869.03 972.05 79.38 o
-10 7 0 1425.33 1570.67 83.82 o
-9 7 0 88.84 75.23 20.73 o
-8 7 0 1190.51 1162.54 74.49 o
-7 7 0 2454.20 2450.79 40.88 o
-6 7 0 927.46 933.31 19.87 o
-5 7 0 165.18 166.01 22.95 o
-4 7 0 1366.03 1342.84 55.68 o
-3 7 0 3302.09 3255.30 66.18 o
-2 7 0 3686.66 3730.98 86.25 o
-1 7 0 372.26 416.86 44.13 o
0 7 0 3063.18 3208.62 83.99 o
1 7 0 5786.24 5971.30 129.80 o
2 7 0 964.99 1019.18 53.17 o
3 7 0 571.03 612.64 57.90 o
4 7 0 3061.72 3241.08 258.87 o
5 7 0 1447.80 1549.00 73.31 o
6 7 0 145.19 177.18 24.58 o
-10 8 0 269.26 248.50 37.91 o
-9 8 0 1920.12 2038.64 98.04 o
-8 8 0 1606.68 1543.02 51.27 o
-7 8 0 713.83 711.90 18.21 o
-6 8 0 846.45 952.82 40.28 o
-5 8 0 3009.55 3078.75 137.73 o
-4 8 0 2442.02 2502.07 98.33 o
-3 8 0 140.78 180.56 15.69 o
-2 8 0 2139.82 2127.10 77.01 o
-1 8 0 4711.89 4837.55 108.52 o
0 8 0 3729.25 3763.56 90.43 o
1 8 0 0.28 3.39 9.09 o
2 8 0 943.47 979.81 49.91 o
3 8 0 2380.00 2403.68 148.98 o
4 8 0 1446.60 1586.43 78.00 o
5 8 0 3.64 19.71 14.15 o
-9 9 0 404.78 417.03 45.91 o
-8 9 0 48.47 41.79 22.98 o
-7 9 0 988.23 986.77 33.44 o
-6 9 0 3603.84 3478.01 163.05 o
-5 9 0 1657.02 1580.71 52.28 o
-4 9 0 97.33 88.92 14.76 o
-3 9 0 3955.37 3804.36 95.15 o
-2 9 0 2924.34 2928.99 92.80 o
-1 9 0 8.44 67.51 17.04 o
0 9 0 1643.32 1734.37 92.52 o
1 9 0 3754.52 3780.40 297.37 o
2 9 0 2278.08 2208.26 228.21 o
3 9 0 87.29 143.05 27.25 o
4 9 0 234.40 206.87 46.98 o
-8 10 0 1613.29 1648.12 79.03 o
-7 10 0 857.88 854.13 29.93 o
-6 10 0 3.69 27.08 17.33 o
-5 10 0 1579.72 1606.85 72.91 o
-4 10 0 4421.75 4212.59 119.81 o
-3 10 0 2683.53 2671.46 82.31 o
-2 10 0 0.60 26.19 12.87 o
-1 10 0 2557.70 2549.48 95.58 o
0 10 0 3147.72 3007.16 170.01 o
1 10 0 1025.59 1132.18 60.57 o
2 10 0 158.12 159.83 31.03 o
3 10 0 1495.34 1418.47 70.22 o
-7 11 0 212.72 225.51 25.37 o
-6 11 0 1394.99 1464.03 82.19 o
-5 11 0 1363.92 1357.63 74.96 o
-4 11 0 646.98 600.42 39.96 o
-3 11 0 286.04 288.95 29.30 o
-2 11 0 2216.31 2155.51 80.82 o
-1 11 0 1956.93 1938.11 77.23 o
0 11 0 145.04 131.76 38.91 o
1 11 0 934.37 878.57 52.21 o
-5 12 0 6.21 32.53 30.27 o
-4 12 0 713.48 588.26 75.69 o
-3 12 0 2538.48 2456.84 151.16 o
-2 12 0 788.35 714.78 48.25 o
1 -12 1 46.25 84.39 26.00 o
2 -12 1 426.13 396.66 55.98 o
3 -12 1 1999.13 1967.75 136.54 o
4 -12 1 1665.30 1720.59 76.59 o
5 -12 1 44.43 20.56 15.30 o
-1 -11 1 641.67 567.37 62.20 o
0 -11 1 332.60 315.22 30.31 o
1 -11 1 2645.85 2602.86 88.79 o
2 -11 1 1436.23 1337.59 97.89 o
3 -11 1 224.00 237.90 54.20 o
4 -11 1 397.63 401.72 32.30 o
5 -11 1 1669.41 1671.14 68.20 o
6 -11 1 1972.86 1937.65 75.24 o
7 -11 1 299.55 340.54 51.99 o
-3 -10 1 1508.62 1404.51 153.28 o
-2 -10 1 57.73 35.35 18.08 o
-1 -10 1 1124.09 1117.39 70.05 o
0 -10 1 3473.14 3427.76 147.16 o
1 -10 1 1539.35 1542.26 77.75 o
2 -10 1 18.67 5.64 12.54 o
3 -10 1 2751.37 2697.42 78.57 o
4 -10 1 3502.30 3534.03 99.20 o
5 -10 1 1434.25 1439.84 54.65 o
6 -10 1 74.12 78.12 16.63 o
7 -10 1 1179.03 1148.67 45.25 o
8 -10 1 1463.74 1550.11 77.16 o
-4 -9 1 782.86 848.17 100.41 o
-3 -9 1 330.28 359.82 38.03 o
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-1 -9 1 4885.92 4825.64 188.08 o
0 -9 1 735.58 757.53 34.37 o
1 -9 1 321.51 375.69 39.69 o
2 -9 1 4042.47 4044.51 99.38 o
3 -9 1 2645.20 2630.15 99.67 o
4 -9 1 182.29 168.96 17.06 o
5 -9 1 1122.69 1164.70 56.87 o
6 -9 1 3379.68 3453.23 142.17 o
7 -9 1 1252.35 1262.76 38.37 o
8 -9 1 1.04 5.10 10.08 o
9 -9 1 405.68 385.34 73.45 o
-5 -8 1 123.91 132.22 27.16 o
-4 -8 1 1047.58 1060.77 102.78 o
-3 -8 1 3751.51 3845.76 256.05 o
-2 -8 1 3059.61 3185.05 181.41 o
-1 -8 1 82.82 80.59 14.07 o
0 -8 1 4495.13 4349.75 215.33 o
1 -8 1 7112.45 6837.43 146.91 o
2 -8 1 912.28 959.02 38.21 o
3 -8 1 392.10 388.93 19.84 o
4 -8 1 3033.18 3006.43 68.04 o
5 -8 1 2842.30 2748.23 108.11 o
6 -8 1 2209.55 960.37 1066.86 o
7 -8 1 9.56 23.44 6.44 o
8 -8 1 2155.95 1338.29 1138.39 o
9 -8 1 1751.54 1829.53 87.67 o
10 -8 1 353.48 375.56 44.72 o
-6 -7 1 310.04 324.90 28.56 o
-5 -7 1 2242.89 2312.03 104.11 o
-4 -7 1 2932.51 3035.78 304.33 o
-3 -7 1 1676.71 1681.79 63.83 o
-2 -7 1 1580.87 1631.35 71.38 o
-1 -7 1 7383.33 7574.47 158.87 o
0 -7 1 5664.85 5718.66 115.50 o
1 -7 1 32.86 35.55 9.92 o
2 -7 1 2111.41 2096.63 85.75 o
3 -7 1 2868.92 2835.14 56.21 o
4 -7 1 725.02 734.39 23.14 o
5 -7 1 25.45 29.38 7.72 o
6 -7 1 2018.84 1971.62 41.10 o
7 -7 1 2248.15 2210.48 56.47 o
8 -7 1 2343.83 2461.59 141.87 o
9 -7 1 104.51 118.18 23.40 o
10 -7 1 1499.65 1503.43 80.86 o
-7 -6 1 816.49 856.65 43.17 o
-6 -6 1 2282.85 2322.88 153.87 o
-5 -6 1 704.48 728.35 69.31 o
-4 -6 1 190.78 193.70 19.68 o
-3 -6 1 2318.72 2464.01 150.02 o
-2 -6 1 3540.63 3667.45 168.08 o
-1 -6 1 1464.92 1536.56 42.27 o
0 -6 1 3564.92 3904.73 132.39 o
1 -6 1 6978.88 7054.56 126.30 o
2 -6 1 8919.53 8717.53 184.23 o
3 -6 1 81.41 103.47 9.96 o
4 -6 1 998.66 1023.67 23.64 o
5 -6 1 6569.46 6610.92 165.72 o
6 -6 1 3269.26 3366.37 42.99 o
7 -6 1 4.67 -0.59 7.70 o
8 -6 1 890.49 847.09 43.54 o
9 -6 1 3063.79 3064.32 109.29 o
10 -6 1 1106.75 1167.56 64.86 o
-8 -5 1 1986.08 1836.64 91.22 o
-7 -5 1 1646.50 1651.35 163.94 o
-6 -5 1 78.35 63.50 17.92 o
-5 -5 1 1491.86 1561.60 78.34 o
-4 -5 1 5245.70 5296.79 277.52 o
-3 -5 1 2601.94 2744.40 91.37 o
-2 -5 1 4.04 10.69 5.43 o
-1 -5 1 2217.84 2300.88 42.55 o
0 -5 1 13162.84 13755.73 302.17 o
1 -5 1 8638.42 8622.89 147.38 o
2 -5 1 519.03 558.34 18.96 o
3 -5 1 5226.15 5218.42 80.49 o
4 -5 1 8612.59 8613.91 377.64 o
5 -5 1 2070.71 2079.07 24.96 o
6 -5 1 35.88 42.15 7.40 o
7 -5 1 1610.33 1732.68 56.28 o
8 -5 1 3019.20 3192.28 99.22 o
9 -5 1 448.26 427.99 32.88 o
10 -5 1 151.27 129.84 21.18 o
-8 -4 1 736.31 663.16 45.91 o
-7 -4 1 19.82 41.53 10.56 o
-6 -4 1 4702.00 4613.10 248.05 o
-5 -4 1 2586.11 2475.16 232.21 o
-4 -4 1 1398.91 1565.96 33.07 o
-3 -4 1 9.98 12.53 4.92 o
-2 -4 1 8853.27 8974.49 362.83 o
-1 -4 1 3065.70 3017.91 52.45 o
0 -4 1 5496.61 5880.67 89.61 o
1 -4 1 3878.68 3942.60 54.34 o
2 -4 1 11114.09 10416.41 177.25 o
3 -4 1 5443.67 5167.62 75.08 o
4 -4 1 1285.36 1399.82 24.86 o
5 -4 1 2244.01 1070.22 1011.17 o
6 -4 1 3887.47 3973.31 96.85 o
7 -4 1 3662.88 3678.02 98.93 o
8 -4 1 256.55 296.78 23.40 o
9 -4 1 583.44 649.02 61.61 o
10 -4 1 1763.85 1801.97 67.83 o
11 -4 1 649.24 660.93 92.71 o
-9 -3 1 22.99 32.88 17.77 o
-8 -3 1 868.51 972.67 83.82 o
-7 -3 1 2364.26 2325.34 77.60 o
-6 -3 1 4944.63 4818.84 196.96 o
-5 -3 1 114.95 128.71 18.66 o
-4 -3 1 4483.09 4517.96 87.37 o
-3 -3 1 12207.11 11908.94 449.76 o
-2 -3 1 5543.78 5609.60 81.96 o
-1 -3 1 122.84 133.20 6.82 o
0 -3 1 4305.76 4296.08 55.60 o
1 -3 1 12758.47 11714.38 266.27 o
2 -3 1 4333.87 4380.66 54.79 o
3 -3 1 900.93 1095.12 15.18 o
4 -3 1 5342.63 4570.86 467.97 o
5 -3 1 7759.40 7789.95 181.26 o
6 -3 1 3471.12 3702.90 114.62 o
7 -3 1 561.65 588.74 35.84 o
8 -3 1 4937.17 4965.63 116.21 o
9 -3 1 2502.24 2504.16 62.96 o
10 -3 1 314.96 308.37 23.23 o
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-8 -2 1 1865.43 1852.63 70.79 o
-7 -2 1 577.25 568.08 29.91 o
-6 -2 1 393.36 436.87 36.43 o
-5 -2 1 4918.96 5044.61 108.85 o
-4 -2 1 9228.52 9000.41 148.79 o
-3 -2 1 346.29 366.02 12.66 o
-2 -2 1 7795.57 7845.96 131.95 o
-1 -2 1 3999.86 4242.13 53.47 o
0 -2 1 7173.09 6854.76 174.45 o
1 -2 1 29.47 42.41 1.88 o
2 -2 1 1274.97 1320.73 16.59 o
3 -2 1 11190.83 11163.19 250.57 o
4 -2 1 8209.63 8513.02 113.69 o
5 -2 1 303.77 378.60 24.14 o
6 -2 1 2083.38 2030.96 33.17 o
7 -2 1 4428.91 4528.46 54.65 o
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10 -2 1 1988.67 2004.84 62.28 o
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-3 -1 1 5911.99 5866.41 76.44 o
-2 -1 1 8850.39 8429.01 115.96 o
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1 -1 1 15174.10 11086.96 1960.61 o
4 -1 1 8037.52 8373.73 186.30 o
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-10 0 1 103.94 98.39 9.91 o
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-6 0 1 68.50 66.05 5.15 o
-5 0 1 1858.86 1888.08 28.38 o
-4 0 1 11414.36 11420.54 199.78 o
-3 0 1 12597.32 12374.78 202.15 o
-2 0 1 532.92 603.92 8.29 o
1 0 1 11214.92 10542.35 145.95 o
2 0 1 1260.16 1296.28 26.21 o
3 0 1 2476.36 2382.19 41.61 o
4 0 1 11241.61 11138.90 270.12 o
5 0 1 549.93 512.40 19.55 o
6 0 1 83.50 114.03 12.74 o
7 0 1 3757.65 3755.62 106.92 o
8 0 1 2470.10 2437.29 46.62 o
9 0 1 341.19 356.84 17.61 o
10 0 1 124.76 137.25 22.40 o
-10 1 1 1385.10 1409.31 45.96 o
-9 1 1 2911.07 2949.71 47.01 o
-8 1 1 1438.12 1437.85 27.40 o
-7 1 1 270.74 269.75 8.81 o
-6 1 1 6402.39 6632.61 88.26 o
-5 1 1 12659.03 12716.41 184.67 o
-4 1 1 7851.60 8290.38 117.56 o
-3 1 1 1443.87 1322.65 21.39 o
-2 1 1 54224.83 43894.05 807.70 o
-1 1 1 20287.27 17119.88 474.76 o
0 1 1 414.52 532.13 12.74 o
1 1 1 78.75 233.66 85.75 o
2 1 1 7031.76 6891.89 95.70 o
3 1 1 6203.74 6096.47 87.64 o
4 1 1 670.52 686.50 23.84 o
5 1 1 2361.43 2317.13 44.58 o
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