#------------------------------------------------------------------------------
#$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $
#$Revision: 697 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016722.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_2016722_Fobs
loop_
_publ_author_name
'Wang, Yan'
'Shen, Ying-Zhong'
_publ_section_title
;
A novel three-dimensional heterometallic coordination polymer:
poly[[hexaaquabis[\m~3~-3,5-dicarboxylatopyrazolato-\k^5^O^3^,N^2^:N^1^,O^5^:O^5'^](\m~2~-oxalato-\k^4^O^1^,O^2^:O^1'^,O^2'^)copper(II)dierbium(III)]
trihydrate]
;
_journal_coeditor_code HJ3077
_journal_issue 8
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first m283
_journal_page_last m285
_journal_volume 64
_journal_year 2008
_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 125.607
_cell_angle_gamma 90.000
_cell_length_a 37.8287
_cell_length_b 6.9457
_cell_length_c 22.7722
_exptl_crystal_F_000 3624.00
_reflns_d_resolution_high 0.8409
_[local]_cod_data_source_file hj3077Isup2.hkl
_[local]_cod_data_source_block I
#BEGIN Tags that were not found in dictionaries:
_shelx_title ' 51103Bm in C2/c'
_shelx_refln_list_code 4
_shelx_F_calc_maximum 1118.66
_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
4 0 0 886826.88 900382.88 27942.08 o
6 0 0 717958.88 700935.81 8619.26 o
8 0 0 42313.44 36770.42 2277.62 o
10 0 0 582981.63 581311.69 25124.51 o
12 0 0 454669.94 457427.34 19059.24 o
14 0 0 48857.45 45669.47 3346.93 o
16 0 0 1251399.00 1250818.50 33256.03 o
18 0 0 1428.69 3761.32 1512.75 o
20 0 0 314741.53 297912.47 13026.16 o
22 0 0 30549.52 23939.84 4150.82 o
24 0 0 35408.75 36997.29 5336.40 o
26 0 0 194907.97 195922.55 12263.27 o
28 0 0 9875.19 13234.02 3898.34 o
30 0 0 57599.45 56627.25 7479.83 o
32 0 0 141890.30 165456.42 24064.95 o
34 0 0 20299.33 16995.75 4802.12 o
36 0 0 93917.78 111418.13 16024.75 o
1 1 0 98874.80 112294.02 2632.52 o
3 1 0 192514.48 199450.72 3468.33 o
5 1 0 324689.47 334796.16 5170.57 o
7 1 0 8552.64 11111.75 1079.57 o
9 1 0 8858.43 9725.70 1132.07 o
11 1 0 193974.81 198729.45 4971.20 o
13 1 0 36137.19 30668.03 2168.26 o
15 1 0 139156.72 135379.97 4757.20 o
17 1 0 5773.01 5334.45 1323.75 o
19 1 0 31663.71 26077.08 2472.93 o
21 1 0 112063.48 113927.86 5195.30 o
23 1 0 68319.91 64995.12 4178.85 o
25 1 0 39233.82 41405.98 3551.68 o
27 1 0 4709.74 4220.05 1735.08 o
29 1 0 18002.41 20770.03 3919.53 o
31 1 0 38908.92 45181.59 5603.23 o
33 1 0 2790.12 4757.92 2914.69 o
35 1 0 4573.41 7598.51 3226.90 o
0 2 0 2886.88 3402.08 1597.71 o
2 2 0 631321.50 665289.38 9095.61 o
4 2 0 12583.43 12614.73 1262.17 o
6 2 0 98114.55 95642.63 3385.51 o
8 2 0 298342.53 302107.41 7254.44 o
10 2 0 7752.54 7852.73 1302.39 o
12 2 0 205053.09 211387.84 6182.05 o
14 2 0 455473.38 459371.59 9710.46 o
16 2 0 17063.66 19350.62 2292.42 o
18 2 0 511659.28 509746.00 14452.16 o
20 2 0 6116.59 6291.10 1779.26 o
22 2 0 67431.02 66762.39 4691.15 o
24 2 0 85782.56 86054.05 5545.96 o
26 2 0 14.12 999.64 1745.35 o
28 2 0 88017.61 81482.20 5894.97 o
30 2 0 23955.40 28017.18 4438.73 o
32 2 0 529.29 878.28 3113.45 o
34 2 0 82331.04 91887.96 14522.43 o
1 3 0 6959.85 8675.76 1472.74 o
3 3 0 147751.28 150927.75 4696.01 o
5 3 0 115363.11 123940.69 4805.86 o
7 3 0 75960.80 73836.78 3477.22 o
9 3 0 230.01 976.84 918.20 o
11 3 0 23933.72 24169.02 2545.50 o
13 3 0 68957.63 68523.65 3904.96 o
15 3 0 11940.71 12520.38 1919.94 o
17 3 0 1686.96 2361.39 1322.39 o
19 3 0 67967.30 64456.89 4693.64 o
21 3 0 42464.81 47857.16 4513.51 o
23 3 0 46199.83 58480.71 5451.51 o
25 3 0 5323.05 9396.38 2567.91 o
27 3 0 5560.15 5720.92 3292.22 o
29 3 0 5605.39 7575.27 3589.84 o
31 3 0 1043.02 3107.98 4308.24 o
33 3 0 6954.86 6263.64 6160.31 o
0 4 0 390126.63 404968.09 22510.97 o
2 4 0 22531.94 24161.04 2261.81 o
4 4 0 301440.13 315159.75 9324.17 o
6 4 0 71607.71 74018.56 3887.18 o
8 4 0 16011.51 16447.30 2014.60 o
10 4 0 120423.87 124511.28 6745.03 o
12 4 0 78900.37 78430.10 4945.83 o
14 4 0 24152.33 19825.87 2995.51 o
16 4 0 194559.95 192384.77 9008.08 o
18 4 0 360.52 674.82 2034.89 o
20 4 0 163749.47 154138.48 11147.63 o
22 4 0 9383.78 7853.79 3465.67 o
24 4 0 12369.38 13324.48 3780.74 o
26 4 0 67030.15 66464.66 8169.56 o
28 4 0 9740.94 7313.41 3731.15 o
30 4 0 12580.06 20407.66 4875.79 o
32 4 0 30989.86 35426.80 6622.61 o
1 5 0 22173.68 23525.02 2338.83 o
3 5 0 321.43 838.83 1155.14 o
5 5 0 89011.52 91609.21 5520.85 o
7 5 0 2868.25 5489.90 1893.72 o
9 5 0 12212.88 10420.81 2986.70 o
11 5 0 46374.62 40019.43 5446.32 o
13 5 0 2250.36 3626.36 2351.74 o
15 5 0 21031.25 17306.57 3933.03 o
17 5 0 12233.60 9714.03 3435.50 o
19 5 0 17.19 997.32 2124.25 o
21 5 0 58837.23 50347.13 7031.38 o
23 5 0 11546.69 14084.57 4089.29 o
25 5 0 28104.52 27101.71 5540.81 o
27 5 0 1164.65 4212.16 3092.47 o
29 5 0 8.27 3247.89 3280.40 o
0 6 0 6733.68 3115.92 3354.39 o
2 6 0 148178.33 133673.75 8249.45 o
4 6 0 31117.23 27355.97 3758.90 o
6 6 0 46304.75 39397.07 4512.92 o
8 6 0 56788.41 47390.66 9467.00 o
10 6 0 54979.05 47111.72 6364.96 o
12 6 0 31504.84 29005.12 7885.20 o
14 6 0 109426.65 100216.84 10385.09 o
16 6 0 3169.86 2897.47 2791.08 o
18 6 0 91782.98 85800.66 10245.98 o
20 6 0 940.06 1077.97 2637.24 o
22 6 0 33004.42 33183.12 6122.75 o
24 6 0 10944.46 12047.71 4201.21 o
1 7 0 15953.61 17677.35 4433.07 o
3 7 0 33284.19 32495.57 5758.20 o
5 7 0 6237.66 4381.54 3046.63 o
7 7 0 28578.41 26171.13 5862.23 o
9 7 0 6640.06 7837.50 4777.22 o
11 7 0 9595.72 11088.56 5508.51 o
13 7 0 14718.38 13946.66 4158.27 o
15 7 0 9208.53 11776.60 4801.07 o
17 7 0 7145.84 8592.54 3998.00 o
19 7 0 9833.00 14351.07 4664.47 o
0 8 0 31364.91 28862.04 8544.94 o
2 8 0 5347.36 6944.42 3703.03 o
4 8 0 26216.15 29213.86 6134.60 o
6 8 0 3679.10 6099.06 4010.78 o
8 8 0 26178.53 32494.64 9721.36 o
-37 1 1 20330.04 24087.11 4841.82 o
-35 1 1 29386.21 36610.88 5253.92 o
-33 1 1 70212.43 69756.25 6910.87 o
-31 1 1 25299.95 25612.74 3788.39 o
-29 1 1 80036.54 82941.60 5973.51 o
-27 1 1 91555.45 82265.38 5026.05 o
-25 1 1 59773.89 56337.52 4002.61 o
-23 1 1 121086.13 121089.23 5865.67 o
-21 1 1 99156.77 101501.79 4791.03 o
-19 1 1 166174.00 154787.58 5571.86 o
-17 1 1 121808.71 114871.70 4648.07 o
-15 1 1 189758.94 191230.23 5431.55 o
-13 1 1 206479.70 203057.03 5197.68 o
-11 1 1 57630.14 56575.70 2552.37 o
-9 1 1 582074.75 639001.44 8342.91 o
-7 1 1 167075.81 178502.14 3620.94 o
-5 1 1 96101.09 90159.20 2691.85 o
-3 1 1 229112.98 215698.38 5372.79 o
-1 1 1 113712.95 110955.08 4286.20 o
1 1 1 157803.50 173958.83 3794.84 o
3 1 1 91512.36 101330.06 2626.25 o
5 1 1 84212.50 92496.80 2909.00 o
7 1 1 40919.48 39377.51 2246.54 o
9 1 1 120894.12 116896.79 4100.48 o
11 1 1 19383.31 19418.67 1868.72 o
13 1 1 20921.76 19192.89 1819.04 o
15 1 1 63.65 1012.68 916.74 o
17 1 1 49281.47 49523.89 3232.44 o
19 1 1 5883.47 4465.16 1440.16 o
21 1 1 24.65 343.19 1110.43 o
23 1 1 8372.41 7747.49 2099.69 o
25 1 1 20.97 0.00 1469.09 o
27 1 1 594.01 902.25 1787.51 o
29 1 1 572.06 974.08 2248.01 o
31 1 1 48.09 914.95 2549.40 o
33 1 1 24.18 1492.51 2509.40 o
35 1 1 351.38 1324.83 2732.20 o
-36 2 1 2623.74 5188.79 4242.83 o
-34 2 1 8982.08 13759.33 4414.57 o
-32 2 1 1647.15 3944.43 3498.86 o
-30 2 1 6127.86 4942.05 2734.84 o
-28 2 1 6220.71 6827.15 2250.48 o
-26 2 1 736.06 2142.85 1724.45 o
-24 2 1 14012.68 14203.66 2435.35 o
-22 2 1 967.64 976.38 1441.20 o
-20 2 1 7132.80 8161.05 1865.02 o
-18 2 1 50275.33 52913.74 3654.42 o
-16 2 1 100.78 617.05 994.42 o
-14 2 1 30707.80 26905.12 2401.30 o
-12 2 1 95.51 469.65 842.03 o
-10 2 1 2325.56 2493.72 949.01 o
-8 2 1 7879.57 8092.36 1197.67 o
-6 2 1 14284.76 17578.18 1516.74 o
-4 2 1 255123.23 290862.53 5937.26 o
-2 2 1 289053.44 299789.72 6026.89 o
0 2 1 3401.07 5278.21 908.33 o
2 2 1 13678.18 12430.60 1224.18 o
4 2 1 646.08 1579.74 746.13 o
6 2 1 782.77 1065.48 757.95 o
8 2 1 2741.89 1824.62 900.31 o
10 2 1 3120.62 5386.91 1189.37 o
12 2 1 192.90 797.19 961.43 o
14 2 1 3160.52 4326.18 1323.33 o
16 2 1 1367.02 1364.46 1351.51 o
18 2 1 3464.89 2196.69 1445.01 o
20 2 1 29525.07 28798.06 3071.56 o
22 2 1 2447.76 3414.67 1680.17 o
24 2 1 2032.02 3402.15 1868.22 o
26 2 1 11724.71 11372.02 2587.57 o
28 2 1 1383.53 2014.32 1928.53 o
30 2 1 370.69 1745.45 2756.56 o
32 2 1 3160.44 6804.16 5953.64 o
34 2 1 583.04 6351.08 5293.89 o
-35 3 1 21788.62 26890.74 9276.23 o
-33 3 1 6416.58 10031.37 6271.59 o
-31 3 1 66341.67 52676.60 10993.17 o
-29 3 1 815.33 2397.98 2268.79 o
-27 3 1 94367.43 91754.30 9930.14 o
-25 3 1 39974.91 39438.20 4750.63 o
-23 3 1 18607.82 19339.78 3282.25 o
-21 3 1 146751.55 137243.70 6824.19 o
-19 3 1 13768.52 14940.70 2292.39 o
-17 3 1 19418.53 19813.62 2436.68 o
-15 3 1 106583.84 105647.76 4933.05 o
-13 3 1 10703.17 12935.03 1829.32 o
-11 3 1 194321.33 182478.03 5840.95 o
-9 3 1 110618.77 103685.39 4172.40 o
-7 3 1 621.16 2581.16 987.86 o
-5 3 1 230892.06 243160.06 6611.33 o
-3 3 1 159.82 637.37 880.76 o
-1 3 1 40228.62 44826.67 2517.51 o
1 3 1 23090.32 22929.15 1887.90 o
3 3 1 14947.95 14005.01 1555.46 o
5 3 1 318796.69 324028.41 8870.99 o
7 3 1 2334.77 3563.50 1117.86 o
9 3 1 14679.08 16414.52 1870.43 o
11 3 1 25667.47 27275.67 2490.50 o
13 3 1 10859.61 12052.72 1902.74 o
15 3 1 51907.18 52636.38 3744.31 o
17 3 1 664.74 1616.70 1395.28 o
19 3 1 3287.04 3213.27 1540.66 o
21 3 1 32474.95 39608.38 3814.11 o
23 3 1 4368.00 5795.85 2093.23 o
25 3 1 4953.52 8252.72 3157.56 o
27 3 1 70.53 0.00 2561.14 o
29 3 1 2861.05 5881.11 3535.53 o
31 3 1 6911.05 8791.36 5969.54 o
33 3 1 2029.19 6271.59 5301.84 o
-32 4 1 6906.15 11608.58 4280.44 o
-30 4 1 5751.72 5643.76 3195.41 o
-28 4 1 1725.56 2400.49 2952.97 o
-26 4 1 48591.84 40168.98 6305.97 o
-24 4 1 5745.67 8824.15 3320.07 o
-22 4 1 6384.99 8946.16 3263.87 o
-20 4 1 30293.86 26729.76 3738.93 o
-18 4 1 10553.50 11185.21 2474.67 o
-16 4 1 72795.79 65421.88 6621.91 o
-14 4 1 1294.39 726.72 1482.42 o
-12 4 1 32.42 354.43 1133.09 o
-10 4 1 75836.04 81362.65 4250.24 o
-8 4 1 2710.73 3094.29 1267.55 o
-6 4 1 16544.08 17688.20 2000.06 o
-4 4 1 3826.29 3900.54 1388.12 o
-2 4 1 733.48 1780.04 1044.22 o
0 4 1 88876.34 95055.64 4225.17 o
2 4 1 2494.61 3538.55 1184.03 o
4 4 1 9858.33 11880.91 1745.05 o
6 4 1 32829.95 33207.53 2744.41 o
8 4 1 52992.41 54425.62 3502.93 o
10 4 1 62658.83 61913.78 3811.71 o
12 4 1 385.53 1735.27 1270.73 o
14 4 1 0.75 0.00 1323.22 o
16 4 1 46738.69 45719.30 5811.80 o
18 4 1 8788.72 10477.09 3216.67 o
20 4 1 5777.11 4499.64 2719.54 o
22 4 1 3288.84 4481.13 2818.65 o
24 4 1 18795.60 21721.20 4842.20 o
26 4 1 9427.15 8570.43 3683.05 o
28 4 1 5342.79 7585.40 3511.90 o
30 4 1 1391.82 4147.44 3680.94 o
-29 5 1 65819.77 64032.76 8761.95 o
-27 5 1 10785.20 14550.44 6955.19 o
-25 5 1 16417.22 13660.83 4117.18 o
-23 5 1 129486.58 123484.48 10970.54 o
-21 5 1 1008.68 4465.42 2950.05 o
-19 5 1 80155.87 73482.89 8078.72 o
-17 5 1 73304.54 74225.39 7913.57 o
-15 5 1 193.74 1701.04 2790.02 o
-13 5 1 186912.64 197363.17 19402.99 o
-11 5 1 876.09 1372.38 1614.20 o
-9 5 1 75451.41 83725.85 7776.79 o
-7 5 1 116027.16 122958.89 10056.99 o
-5 5 1 4146.04 3666.93 1752.62 o
-3 5 1 111691.53 114829.09 4754.03 o
-1 5 1 8004.16 8671.57 1602.64 o
1 5 1 6016.66 6766.92 1518.06 o
3 5 1 99649.71 97502.75 5542.39 o
5 5 1 4923.76 4446.38 1840.62 o
7 5 1 72797.20 69073.21 6669.43 o
9 5 1 10292.56 11486.00 4705.68 o
11 5 1 492.84 1423.13 1910.39 o
13 5 1 62531.91 53486.52 6458.39 o
15 5 1 7602.86 7739.19 2881.17 o
17 5 1 6693.26 4867.86 2813.10 o
19 5 1 15641.71 16051.16 4105.79 o
21 5 1 13549.33 10783.29 3898.88 o
23 5 1 33448.20 37577.61 6243.98 o
25 5 1 7666.44 9357.60 3925.84 o
27 5 1 0.20 2472.60 3177.91 o
-26 6 1 238.30 3064.03 3190.51 o
-24 6 1 24140.46 23581.32 5363.14 o
-22 6 1 7164.92 10119.54 3578.23 o
-20 6 1 1235.20 4158.83 2945.02 o
-18 6 1 40606.00 43802.77 6671.76 o
-16 6 1 88.74 852.85 2304.07 o
-14 6 1 29778.61 33187.23 5675.21 o
-12 6 1 45531.54 38626.70 5910.60 o
-10 6 1 2817.56 3553.09 2542.96 o
-8 6 1 62947.85 58995.89 10420.86 o
-6 6 1 1404.23 691.14 1382.89 o
-4 6 1 13484.30 9744.21 2231.38 o
-2 6 1 51742.73 47719.14 4123.39 o
0 6 1 11801.11 10465.97 3318.96 o
2 6 1 60363.60 58927.68 8882.77 o
4 6 1 8730.93 6278.92 2370.87 o
6 6 1 438.23 1353.43 1779.16 o
8 6 1 35261.00 32423.10 7996.48 o
10 6 1 11358.73 10141.01 3418.15 o
12 6 1 12509.94 14317.01 3869.49 o
14 6 1 5572.77 5134.14 2936.71 o
16 6 1 6793.97 9762.77 3621.97 o
18 6 1 29921.17 31492.11 5797.92 o
20 6 1 7214.91 7817.40 3610.71 o
22 6 1 24.63 5184.42 3233.36 o
24 6 1 6155.35 7434.75 4261.23 o
-19 7 1 1443.19 5999.98 3314.85 o
-17 7 1 8948.72 10570.49 4020.27 o
-15 7 1 49844.93 46395.20 7070.84 o
-13 7 1 1052.37 1828.22 3759.78 o
-11 7 1 58372.10 55864.06 11048.81 o
-9 7 1 9259.42 10266.48 3701.84 o
-7 7 1 4211.20 4148.42 2946.86 o
-5 7 1 62555.14 53282.96 7242.38 o
-3 7 1 1373.37 861.54 2323.89 o
-1 7 1 20750.13 24536.06 5095.00 o
1 7 1 20172.65 21359.76 4718.90 o
3 7 1 2094.54 1623.67 2686.51 o
5 7 1 57994.83 55140.73 10691.12 o
7 7 1 83.01 0.00 2470.21 o
9 7 1 12627.92 11894.31 4211.82 o
11 7 1 8182.77 15158.33 6184.16 o
13 7 1 3565.36 2418.06 3036.55 o
15 7 1 12963.14 13651.30 4440.29 o
17 7 1 32.79 476.51 2787.76 o
-8 8 1 1569.87 7.95 5309.79 o
-6 8 1 18917.33 18035.26 5084.35 o
-4 8 1 6074.33 6905.97 3482.50 o
-2 8 1 24.88 666.13 2837.51 o
0 8 1 24146.49 28293.30 5874.51 o
2 8 1 721.51 2550.60 3360.24 o
4 8 1 3546.14 2494.87 3297.73 o
6 8 1 3815.50 6005.41 3672.54 o
8 8 1 3541.74 7106.21 6462.36 o
-38 0 2 4340.35 9984.49 4458.27 o
-36 0 2 51588.86 58223.73 8109.68 o
-34 0 2 6299.05 9938.29 3870.46 o
-32 0 2 73052.73 75452.71 8557.56 o
-30 0 2 27629.33 28126.29 5204.72 o
-28 0 2 16799.15 16841.12 4145.29 o
-26 0 2 217171.19 200185.31 26238.94 o
-24 0 2 20266.86 21786.37 4068.59 o
-22 0 2 61783.75 58916.13 4459.63 o
-20 0 2 10926.60 14104.84 2201.35 o
-18 0 2 728.14 1188.80 1132.78 o
-16 0 2 232141.63 216447.27 8446.37 o
-14 0 2 15941.07 19321.09 2020.44 o
-12 0 2 84393.30 82734.18 3569.25 o
-10 0 2 162757.23 170653.89 6417.23 o
-8 0 2 177100.31 159116.55 5933.00 o
-6 0 2 101365.60 113091.08 3798.09 o
-4 0 2 143389.78 161029.03 3797.36 o
0 0 2 30877.44 31143.35 2631.05 o
2 0 2 133391.11 124263.37 5977.49 o
4 0 2 44796.75 37015.04 2683.50 o
6 0 2 26460.31 28839.46 2184.25 o
8 0 2 368857.44 356937.94 8751.88 o
10 0 2 340710.03 334826.28 16925.53 o
12 0 2 328547.34 317915.78 11126.42 o
14 0 2 164.64 741.58 1457.24 o
16 0 2 130.92 1367.62 1611.89 o
18 0 2 264907.56 254001.13 12046.10 o
20 0 2 115.19 365.60 1985.89 o
22 0 2 13715.35 12613.34 3449.19 o
24 0 2 136105.55 122678.84 9805.21 o
26 0 2 10238.06 10899.57 3756.20 o
28 0 2 127928.59 153053.87 17010.40 o
30 0 2 1075.25 1677.19 4085.68 o
32 0 2 23998.70 23536.36 7750.07 o
34 0 2 38282.04 56333.05 11358.81 o
-37 1 2 7229.94 15416.32 5024.51 o
-35 1 2 2715.52 4629.89 2455.24 o
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