#------------------------------------------------------------------------------
#$Date: 2016-04-03 06:39:22 +0300 (Sun, 03 Apr 2016) $
#$Revision: 181269 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/47/2234758.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_2234758_Fobs
loop_
_publ_author_name
'Zhang, Qing'
'Wang, Xing'
'Wang, Shen-Tang'
'Liu, Chun-Bo'
'Che, Guang-Bo'
_publ_section_title
;
 Poly[[tri-\m~3~-hydroxido-tris(\m~4~-pyridine-2,5-dicarboxylato)trineodymium(III)]
 monohydrate]
;
_journal_coeditor_code           QK2031
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m541
_journal_page_last               m542
_journal_volume                  68
_journal_year                    2012
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   23.0813
_cell_length_b                   23.0813
_cell_length_c                   8.9690
_exptl_crystal_F_000             2814.00
_reflns_d_resolution_high        0.8307
_cod_data_source_file            qk2031Isup2.hkl
_cod_data_source_block           I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' qq in R-3'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            824.95
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 4 0 71216.97 67435.85 1155.02 o
-4 5 0 66566.72 64575.93 678.14 o
-1 5 0 169683.56 161373.36 1684.02 o
-3 6 0 223533.69 215871.64 1709.92 o
0 6 0 57769.67 56155.01 670.68 o
-5 7 0 8742.14 9575.01 269.23 o
-2 7 0 25755.36 23178.93 368.88 o
-7 8 0 141244.78 140557.91 1451.18 o
-4 8 0 1881.12 2393.53 271.48 o
-1 8 0 19999.13 18767.25 469.50 o
-3 9 0 187.63 273.58 124.13 o
0 9 0 25763.97 28428.39 658.67 o
-8 10 0 538547.75 516989.63 3966.33 o
-5 10 0 226788.23 221900.30 2300.93 o
-2 10 0 90338.89 90070.16 1054.10 o
-10 11 0 620.60 919.68 173.45 o
-7 11 0 560783.00 537991.31 4005.14 o
-4 11 0 4448.67 4116.38 211.40 o
-1 11 0 123263.24 123207.65 1406.03 o
-9 12 0 66244.00 67787.33 979.77 o
-6 12 0 36636.39 37122.61 709.97 o
-3 12 0 164576.64 165096.92 1704.21 o
0 12 0 45861.55 45367.54 788.61 o
-11 13 0 70591.89 71114.66 846.46 o
-8 13 0 44694.61 46704.68 790.45 o
-5 13 0 124099.52 127252.51 1223.19 o
-2 13 0 6692.58 8003.07 1117.43 o
-13 14 0 126784.42 130156.47 1425.76 o
-10 14 0 1353.15 1482.29 315.77 o
-7 14 0 16476.47 15500.17 475.81 o
-4 14 0 22401.73 23474.81 875.46 o
-1 14 0 34670.28 36651.02 649.14 o
-12 15 0 69323.19 69166.93 1024.37 o
-9 15 0 28873.77 29646.99 609.55 o
-6 15 0 31021.20 31917.77 624.82 o
-3 15 0 236173.88 240705.88 2787.08 o
0 15 0 5056.84 6307.91 470.68 o
-14 16 0 92181.90 92710.46 1341.72 o
-11 16 0 237.15 614.26 320.35 o
-8 16 0 96506.59 95802.92 1170.54 o
-5 16 0 71940.70 72354.55 1330.32 o
-2 16 0 260410.80 261558.80 2896.73 o
-16 17 0 65388.54 63499.06 1113.19 o
-13 17 0 183.51 676.05 283.77 o
-10 17 0 12658.28 12249.38 466.81 o
-7 17 0 17298.27 17018.52 675.36 o
-4 17 0 296216.69 290035.59 2796.82 o
-1 17 0 17222.91 16843.57 692.65 o
-15 18 0 2508.42 2670.46 370.37 o
-12 18 0 99680.55 98724.73 2139.40 o
-9 18 0 64055.95 63658.81 1060.05 o
-6 18 0 24043.74 24078.38 787.21 o
-3 18 0 159854.67 159184.16 2688.41 o
0 18 0 63436.17 64750.03 1700.40 o
-17 19 0 51737.30 50700.07 1545.92 o
-14 19 0 148592.97 146442.42 2057.61 o
-11 19 0 25656.44 25845.57 786.85 o
-8 19 0 48071.49 48925.13 1132.76 o
-5 19 0 133888.63 132014.83 6165.85 o
-2 19 0 1870.76 1983.16 563.18 o
-19 20 0 51953.89 53365.23 1344.72 o
-16 20 0 17124.04 17143.43 847.77 o
-13 20 0 308694.13 304780.59 6649.64 o
-10 20 0 3520.02 3579.83 684.81 o
-7 20 0 5154.77 4736.14 603.94 o
-4 20 0 8.67 482.04 224.21 o
-1 20 0 22235.38 22642.79 1077.08 o
-18 21 0 23451.45 22746.12 818.71 o
-15 21 0 166418.70 162787.98 4078.64 o
-12 21 0 48508.78 48682.74 1433.39 o
-9 21 0 77701.91 78062.28 2775.63 o
-6 21 0 10713.44 13532.73 2185.07 o
-3 21 0 17463.43 17536.54 1327.49 o
0 21 0 18419.91 18229.69 1251.65 o
-20 22 0 3752.65 3466.32 1131.54 o
-17 22 0 241.77 507.34 310.73 o
-14 22 0 91063.32 90503.59 2512.97 o
-11 22 0 56702.44 57119.41 2226.27 o
-8 22 0 25034.94 25300.64 1703.01 o
-5 22 0 53783.22 53743.70 2201.55 o
-2 22 0 6726.33 7117.26 598.45 o
-22 23 0 75566.17 79081.24 1465.33 o
-19 23 0 21571.53 23602.16 888.18 o
-16 23 0 10.38 345.55 340.73 o
-13 23 0 20806.18 20520.13 977.19 o
-10 23 0 10398.13 10139.76 1392.62 o
-7 23 0 17897.91 17488.79 1924.81 o
-4 23 0 24136.70 23803.45 1023.18 o
-1 23 0 123905.33 128556.99 1814.74 o
-21 24 0 529.75 397.13 414.88 o
-18 24 0 39492.35 40552.80 1088.06 o
-15 24 0 19195.95 18423.82 1269.04 o
-12 24 0 13307.87 13802.60 1566.35 o
-9 24 0 17130.63 18207.07 1838.29 o
-6 24 0 20843.04 21768.08 1206.53 o
-3 24 0 2359.44 2309.89 773.25 o
0 24 0 107830.13 110181.74 2791.08 o
-23 25 0 31464.37 31366.72 1009.29 o
-20 25 0 39466.32 39609.93 2844.64 o
-17 25 0 6851.80 6606.34 655.46 o
-14 25 0 30685.96 33145.46 1433.82 o
-11 25 0 21468.33 22356.09 1262.15 o
-8 25 0 22799.54 22157.64 1718.80 o
-5 25 0 23705.74 23486.70 875.24 o
-2 25 0 39338.46 39546.57 1082.53 o
-19 26 0 3101.83 2728.72 983.42 o
-16 26 0 16440.84 17014.84 764.52 o
-13 26 0 2204.32 2140.43 852.19 o
-10 26 0 123874.73 123181.67 3347.65 o
-7 26 0 2593.47 2128.49 518.81 o
-18 27 0 3892.63 3553.32 601.16 o
-15 27 0 23584.56 23533.09 2217.34 o
-12 27 0 71488.46 68682.02 2095.80 o
-9 27 0 64467.12 66935.05 2357.43 o
0 2 1 137.20 561.03 149.01 o
-5 3 1 393025.41 370265.38 4723.79 o
-2 3 1 4317.81 5511.54 214.41 o
1 3 1 286056.97 282374.34 3882.23 o
-7 4 1 124271.70 120325.59 1296.65 o
-4 4 1 72587.98 71212.38 619.18 o
-1 4 1 136851.88 133894.33 5253.92 o
2 4 1 36517.04 38931.39 428.09 o
-9 5 1 1317.30 1453.95 245.49 o
-6 5 1 47567.63 44517.32 485.11 o
-3 5 1 85980.88 87796.04 696.56 o
0 5 1 456313.47 428466.00 3872.02 o
3 5 1 125079.40 123395.92 2171.33 o
-11 6 1 3179.58 2844.64 271.07 o
-8 6 1 44765.15 47174.41 557.89 o
-5 6 1 16073.23 14478.01 303.76 o
-2 6 1 396808.34 370352.59 2763.20 o
1 6 1 79069.31 77924.97 828.18 o
4 6 1 394433.59 399155.84 3524.96 o
-13 7 1 937.36 1695.03 276.21 o
-10 7 1 338511.28 338991.03 2400.55 o
-7 7 1 160.17 517.98 141.74 o
-4 7 1 28527.70 28734.20 411.85 o
-1 7 1 518356.34 488455.72 7550.22 o
2 7 1 202069.33 201213.20 5264.65 o
5 7 1 107552.71 108345.59 1115.63 o
-15 8 1 72854.49 72848.22 1540.96 o
-12 8 1 234968.41 230804.06 2141.90 o
-9 8 1 277852.31 277226.00 2354.97 o
-6 8 1 59746.09 57007.03 620.14 o
-3 8 1 210818.77 217360.19 2039.58 o
0 8 1 261.28 1231.12 208.34 o
3 8 1 21444.26 19788.84 465.28 o
6 8 1 54527.95 57485.57 795.14 o
-17 9 1 56925.42 57951.51 1007.07 o
-14 9 1 4343.30 4819.94 415.19 o
-11 9 1 653512.75 624576.44 5362.08 o
-8 9 1 6539.69 5855.04 268.63 o
-5 9 1 80980.69 80734.28 828.95 o
-2 9 1 57660.36 63775.88 831.08 o
1 9 1 75462.59 75423.36 1278.97 o
4 9 1 1206.28 1645.85 269.04 o
7 9 1 35648.71 36145.11 692.17 o
-19 10 1 41905.04 42105.47 931.59 o
-16 10 1 96292.12 98282.02 1375.97 o
-13 10 1 210565.78 205752.19 2638.47 o
-10 10 1 63812.82 63675.56 897.70 o
-7 10 1 248128.06 241314.94 1841.62 o
-4 10 1 46734.13 43492.12 845.58 o
-1 10 1 107468.19 109706.22 998.73 o
5 10 1 769.95 1163.52 231.13 o
8 10 1 2295.72 2413.75 380.30 o
-21 11 1 282346.22 273712.19 4417.87 o
-18 11 1 1382.87 1623.20 341.45 o
-15 11 1 20860.29 22283.82 688.82 o
-12 11 1 98659.76 98255.23 2018.66 o
-9 11 1 83793.93 81913.60 903.59 o
-6 11 1 171814.00 175084.23 1440.66 o
-3 11 1 178308.56 177902.61 1955.33 o
0 11 1 337.19 535.70 124.21 o
3 11 1 209506.50 205207.50 2457.77 o
6 11 1 1232.87 1130.55 263.79 o
9 11 1 8748.32 8277.92 481.44 o
-23 12 1 45020.75 45397.47 1312.25 o
-20 12 1 322877.59 316449.09 5355.54 o
-17 12 1 49656.42 48915.60 1068.12 o
-14 12 1 41.70 352.20 230.46 o
-11 12 1 28344.09 27736.49 583.40 o
-8 12 1 35414.20 34460.82 661.56 o
-5 12 1 77809.91 83819.22 1828.67 o
-2 12 1 82382.07 83666.66 1100.57 o
1 12 1 250484.58 248578.41 2750.03 o
4 12 1 91737.39 90963.06 1470.53 o
7 12 1 52957.19 55896.36 1304.61 o
10 12 1 2019.03 1819.09 504.81 o
-25 13 1 817.96 2280.52 926.35 o
-22 13 1 200016.69 200871.09 5857.52 o
-19 13 1 20940.37 21237.37 957.13 o
-16 13 1 58671.26 57737.06 1171.89 o
-13 13 1 26477.09 27287.04 566.02 o
-10 13 1 118368.57 118136.90 1187.40 o
-7 13 1 73600.41 75568.09 945.50 o
-4 13 1 5140.85 5171.35 389.58 o
-1 13 1 8964.12 9951.04 418.54 o
2 13 1 271846.41 271365.31 3502.75 o
5 13 1 4916.65 6636.12 1134.64 o
8 13 1 37258.64 38243.03 1180.95 o
11 13 1 7588.80 8714.30 864.96 o
-27 14 1 3381.65 4773.91 1277.94 o
-24 14 1 6198.25 7265.94 2726.19 o
-21 14 1 30695.92 30517.48 2682.92 o
-18 14 1 33984.32 34263.36 775.94 o
-15 14 1 21730.63 22248.19 635.20 o
-12 14 1 96668.66 98017.33 1198.91 o
-9 14 1 48437.52 50854.11 778.34 o
-6 14 1 183649.55 187288.41 2743.58 o
-3 14 1 17922.04 17556.36 572.57 o
0 14 1 57479.90 57461.97 939.55 o
3 14 1 29137.63 28726.34 852.32 o
6 14 1 49797.95 50627.64 1258.41 o
9 14 1 66442.32 65252.52 1769.27 o
12 14 1 31521.49 31642.64 1195.20 o
-26 15 1 20466.02 19500.81 2343.01 o
-23 15 1 4766.75 4307.65 1290.30 o
-20 15 1 38350.18 41448.32 1911.76 o
-17 15 1 39207.22 38311.51 731.29 o
-14 15 1 4200.85 4675.51 647.53 o
-11 15 1 40922.90 42148.76 691.92 o
-8 15 1 455151.28 434361.75 5735.40 o
-5 15 1 5645.64 5331.48 507.59 o
-2 15 1 1502.70 1736.05 226.11 o
1 15 1 25367.95 25736.40 703.92 o
4 15 1 19605.97 20247.53 916.21 o
7 15 1 10612.24 10684.57 1052.06 o
10 15 1 66951.55 66731.81 2106.44 o
-25 16 1 36849.61 37935.86 1517.60 o
-22 16 1 31209.59 33909.76 1464.72 o
-19 16 1 10503.54 10051.74 643.56 o
-16 16 1 2409.89 2582.24 389.20 o
-13 16 1 20934.90 21026.38 649.14 o
-10 16 1 120337.91 123524.80 1570.12 o
-7 16 1 261794.06 269876.25 3438.56 o
-4 16 1 66237.28 68257.13 1251.17 o
-1 16 1 8326.03 8083.98 501.81 o
2 16 1 27094.96 27642.46 1142.42 o
5 16 1 4886.99 4059.93 833.30 o
8 16 1 5150.55 4477.44 1474.36 o
11 16 1 27411.49 28276.41 974.05 o
-27 17 1 37625.39 39360.07 1584.90 o
-24 17 1 41958.54 42321.79 2119.83 o
-21 17 1 64601.51 64769.95 1849.96 o
-18 17 1 100504.84 104240.20 2120.79 o
-15 17 1 5533.71 5305.70 380.24 o
-12 17 1 17866.13 17938.59 544.91 o
-9 17 1 206683.55 205967.53 3551.39 o
-6 17 1 31.42 311.67 261.47 o
-3 17 1 57916.51 56255.63 932.68 o
0 17 1 34826.85 33050.09 1277.08 o
3 17 1 26797.85 28205.14 1222.13 o
6 17 1 61825.92 61495.45 1440.97 o
9 17 1 3713.88 3957.96 1243.23 o
-26 18 1 14094.10 14774.96 1093.22 o
-23 18 1 35717.35 37385.82 982.35 o
-20 18 1 4869.51 4408.69 995.00 o
-17 18 1 226255.31 224956.94 2834.94 o
-14 18 1 9209.70 8783.20 615.46 o
-11 18 1 2400.07 2624.04 439.68 o
-8 18 1 14964.42 15368.57 628.94 o
-5 18 1 39470.42 41942.81 2083.09 o
-2 18 1 18611.62 18423.87 840.87 o
1 18 1 87066.02 85930.16 2061.94 o
4 18 1 48104.41 47295.97 1255.24 o
7 18 1 73908.12 74316.97 1437.38 o
-25 19 1 890.70 1023.15 475.74 o
-22 19 1 27817.43 28838.10 1478.11 o
-19 19 1 195535.50 197120.77 4160.34 o
-16 19 1 47733.08 47590.39 1610.73 o
-13 19 1 43725.42 44037.57 1537.37 o
-10 19 1 5556.34 4816.49 808.58 o
-7 19 1 17614.52 17283.55 863.77 o
-4 19 1 6131.65 7483.98 572.81 o
-1 19 1 4972.86 5963.70 1231.33 o
2 19 1 4373.98 4850.96 1487.28 o
5 19 1 193813.17 199834.13 2213.02 o
-24 20 1 6695.13 6655.89 667.13 o
-21 20 1 1693.95 1795.92 471.47 o
-15 20 1 17128.37 16572.74 705.20 o
-12 20 1 45046.90 43315.47 1817.69 o
-9 20 1 30292.08 29913.87 1876.05 o
-6 20 1 9641.37 10299.76 1157.08 o
-3 20 1 41338.99 40972.60 1192.27 o
0 20 1 26057.26 26110.00 964.35 o
3 20 1 34094.27 34183.25 1124.81 o
6 20 1 105177.46 105456.30 1753.45 o
-26 21 1 66872.86 66960.79 2040.86 o
-23 21 1 17932.85 19011.29 903.01 o
-20 21 1 32845.41 32417.93 992.47 o
-17 21 1 3934.34 4130.39 825.09 o
-14 21 1 33075.00 32452.70 1083.00 o
-11 21 1 30547.15 31978.77 1590.39 o
-8 21 1 71974.79 71338.84 2738.55 o
-5 21 1 78498.41 82594.20 1967.14 o
-2 21 1 10632.74 10595.98 1435.63 o
1 21 1 15259.49 14495.03 640.72 o
4 21 1 71557.95 73731.41 1416.15 o
-25 22 1 712.62 887.86 387.30 o
-22 22 1 18319.15 20249.04 1236.40 o
-19 22 1 429.38 875.27 354.11 o
-16 22 1 17955.77 18199.02 1239.77 o
-13 22 1 6954.71 5349.70 1467.35 o
-10 22 1 58310.35 57562.33 2323.78 o
-7 22 1 4106.52 3715.71 1340.43 o
-4 22 1 232506.44 238319.16 2455.90 o
-1 22 1 22468.40 22661.92 844.55 o
2 22 1 1314.75 837.08 1115.20 o
-24 23 1 21448.46 22446.04 841.40 o
-21 23 1 4877.66 4907.78 1343.87 o
-18 23 1 42616.12 44244.37 1422.84 o
-15 23 1 57.39 343.35 423.01 o
-12 23 1 12281.23 11748.54 886.87 o
-9 23 1 24646.97 26914.38 1467.47 o
-6 23 1 128182.20 137598.81 2387.40 o
-3 23 1 27949.37 29458.23 3612.02 o
0 23 1 37589.68 37385.77 1106.97 o
-23 24 1 32383.01 31882.40 993.58 o
-20 24 1 40155.36 39702.55 1612.02 o
-17 24 1 28316.93 27785.67 1753.14 o
-14 24 1 129333.34 130681.09 3493.91 o
-11 24 1 2693.00 3084.64 831.59 o
-8 24 1 3745.16 3710.91 1957.77 o
-5 24 1 88549.19 91419.45 1464.39 o
-2 24 1 11229.46 11464.83 707.82 o
-22 25 1 3538.89 2150.59 1172.40 o
-19 25 1 56493.61 57214.82 1390.90 o
-16 25 1 67657.98 65194.28 2042.92 o
-13 25 1 123992.08 124926.57 2825.07 o
-10 25 1 22999.69 23763.82 1325.32 o
-7 25 1 3221.28 3752.72 536.45 o
-4 25 1 74.98 226.19 280.67 o
-21 26 1 565.98 889.27 429.87 o
-18 26 1 879.12 918.11 409.27 o
-15 26 1 142962.36 145361.28 2926.01 o
-12 26 1 0.60 808.93 702.49 o
-9 26 1 12076.48 11742.51 3075.71 o
-6 26 1 7815.15 8247.81 616.49 o
-17 27 1 17442.33 18149.39 1168.07 o
-14 27 1 49987.08 51250.22 1904.90 o
-11 27 1 31549.82 31280.40 1533.39 o
0 1 2 47642.78 47874.42 850.82 o
-2 2 2 57889.58 59079.63 683.03 o
1 2 2 1666.53 2075.83 493.29 o
-4 3 2 304992.78 296362.47 6526.70 o
-1 3 2 193154.81 192247.17 1552.29 o
2 3 2 37778.08 37949.68 1061.63 o
-6 4 2 664956.94 611969.38 6495.93 o
-3 4 2 11696.37 12393.29 294.69 o
0 4 2 59989.30 59619.68 838.09 o
3 4 2 12753.67 14600.25 316.18 o
-8 5 2 45794.43 45287.75 740.20 o
-2 5 2 53610.97 52409.07 830.57 o
1 5 2 12319.53 11724.94 251.75 o
4 5 2 352823.16 356615.00 2820.20 o
-10 6 2 2234.95 2374.27 318.38 o
-7 6 2 170805.86 167030.55 1265.13 o
-4 6 2 1230.29 1588.06 178.03 o
-1 6 2 93172.34 93008.10 1199.67 o
2 6 2 76319.30 77868.98 914.64 o
5 6 2 59460.33 59069.50 889.48 o
-12 7 2 1969.35 2780.06 386.72 o
-9 7 2 2166.52 2534.40 220.96 o
-6 7 2 12937.10 12754.35 264.68 o
-3 7 2 38025.43 37083.65 634.48 o
0 7 2 14406.99 15363.11 280.95 o
3 7 2 147504.52 150046.48 1469.76 o
6 7 2 104920.19 105211.48 1063.53 o
-14 8 2 98971.78 100843.44 1175.28 o
-11 8 2 108532.44 110017.47 1090.50 o
-8 8 2 17263.10 18102.95 338.26 o
-5 8 2 23040.21 21132.38 376.58 o
-2 8 2 20944.76 22411.86 601.35 o
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