#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/31/2223119.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_2223119_Fobs
loop_
_publ_author_name
'Chen, Ke-Chun'
'Luo, Huan-Mian'
'Meng, Qiu-Hui'
'Luo, Yi-Fan'
'Zeng, Rong-Hua'
_publ_section_title
;
Poly[diaqua(\m~2~-oxalato-\k^4^O^1^,O^2^:O^1'^,O^2'^)(\m~2~-pyrazine-2-carboxylato-\k^4^N^1^,O:O,O')neodymium(III)]
;
_journal_coeditor_code HY2217
_journal_issue 9
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first m1065
_journal_page_last m1066
_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 115.525
_cell_angle_beta 101.970
_cell_angle_gamma 96.306
_cell_length_a 7.9480
_cell_length_b 8.6512
_cell_length_c 8.7425
_exptl_crystal_F_000 374.00
_reflns_d_resolution_high 0.8347
_[local]_cod_data_source_file hy2217Isup2.hkl
_[local]_cod_data_source_block I
#BEGIN Tags that were not found in dictionaries:
_shelx_title ' d in P1 P-1'
_shelx_refln_list_code 4
_shelx_f_calc_maximum 144.27
_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 1104.71 766.93 91.75 o
4 0 0 1430.15 1651.36 201.55 o
5 0 0 13.18 15.78 4.49 o
6 0 0 2431.36 2464.35 295.03 o
7 0 0 1202.83 1278.59 159.05 o
8 0 0 414.40 446.26 64.35 o
9 0 0 1077.94 1372.00 173.08 o
-9 1 0 1177.93 1459.95 182.28 o
-8 1 0 308.91 338.72 49.72 o
-7 1 0 602.11 563.56 74.25 o
-6 1 0 3742.61 4922.42 597.85 o
-5 1 0 1415.69 1656.62 203.17 o
-4 1 0 574.77 905.56 112.24 o
-2 1 0 4928.33 3821.94 447.54 o
-1 1 0 168.27 263.74 24.26 o
0 1 0 9176.23 9804.80 1185.49 o
1 1 0 14037.03 15025.69 1261.85 o
2 1 0 519.13 615.38 53.46 o
3 1 0 8063.23 7761.50 912.12 o
4 1 0 8362.37 8640.74 1269.53 o
5 1 0 1507.89 1277.47 154.86 o
6 1 0 1982.28 1821.62 219.43 o
7 1 0 3106.99 3008.03 359.47 o
8 1 0 293.24 345.14 51.69 o
-9 2 0 1080.93 978.06 124.09 o
-8 2 0 1377.15 1154.41 143.01 o
-7 2 0 193.19 154.93 25.90 o
-6 2 0 1385.55 975.49 119.89 o
-5 2 0 4106.08 2876.18 340.05 o
-4 2 0 36.27 33.21 8.47 o
-2 2 0 9058.19 10307.88 866.39 o
-1 2 0 3371.99 4487.33 377.95 o
0 2 0 3656.60 4647.68 562.94 o
1 2 0 2005.84 2209.04 269.20 o
2 2 0 6497.36 7278.39 831.23 o
3 2 0 708.91 796.58 69.59 o
4 2 0 4058.35 3987.56 472.36 o
5 2 0 2615.42 2325.87 277.77 o
6 2 0 51.32 61.83 16.23 o
7 2 0 1984.18 2112.65 255.51 o
8 2 0 786.59 966.70 123.70 o
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-8 3 0 1799.87 1352.39 166.47 o
-7 3 0 1053.49 775.10 97.91 o
-6 3 0 70.38 75.24 11.12 o
-5 3 0 3683.03 3498.05 581.25 o
-4 3 0 5852.95 6478.16 821.43 o
-3 3 0 1346.94 1678.71 142.91 o
-2 3 0 12387.90 14986.39 1255.18 o
-1 3 0 12347.65 12192.10 1474.53 o
0 3 0 1.82 3.94 3.40 o
1 3 0 5249.23 6582.22 797.17 o
2 3 0 5572.44 7003.52 685.73 o
3 3 0 6.03 36.21 14.90 o
4 3 0 2430.08 2666.07 317.44 o
5 3 0 2777.17 2845.29 338.60 o
6 3 0 404.10 386.67 53.92 o
7 3 0 929.76 911.52 116.88 o
-9 4 0 211.14 166.39 30.28 o
-8 4 0 823.21 676.76 88.09 o
-7 4 0 2057.09 1660.45 201.57 o
-6 4 0 463.07 486.00 45.17 o
-5 4 0 509.30 586.73 77.51 o
-4 4 0 3945.27 3560.70 419.65 o
-3 4 0 2533.32 3043.23 257.91 o
-2 4 0 3164.37 2962.13 361.31 o
-1 4 0 12902.26 13446.54 1626.85 o
0 4 0 815.16 935.31 116.15 o
1 4 0 774.85 957.91 119.17 o
2 4 0 4848.82 5458.35 575.90 o
3 4 0 4025.01 4401.54 566.79 o
4 4 0 205.45 242.53 35.65 o
5 4 0 5118.69 5215.65 616.47 o
6 4 0 1606.16 1557.15 191.03 o
7 4 0 168.42 133.54 28.32 o
-8 5 0 17.69 41.36 10.82 o
-7 5 0 1291.55 1144.75 141.99 o
-6 5 0 2202.79 1895.61 227.60 o
-5 5 0 0.32 4.36 4.14 o
-4 5 0 3111.34 2906.81 247.01 o
-3 5 0 3856.73 3311.95 280.77 o
-2 5 0 204.63 233.71 33.09 o
-1 5 0 2127.90 2548.98 312.46 o
0 5 0 2714.94 2937.02 358.53 o
1 5 0 21.38 20.92 7.10 o
2 5 0 3209.95 3567.81 379.07 o
3 5 0 4554.35 4423.36 522.80 o
4 5 0 629.59 571.00 74.75 o
5 5 0 1194.18 1182.86 148.19 o
6 5 0 2104.29 2052.81 249.48 o
-8 6 0 94.22 107.31 17.44 o
-7 6 0 520.37 495.34 82.85 o
-6 6 0 3761.52 3348.36 285.58 o
-5 6 0 163.82 152.36 17.25 o
-4 6 0 1383.77 1300.18 112.78 o
-3 6 0 4728.02 5122.81 624.49 o
-2 6 0 2360.75 2607.71 321.06 o
-1 6 0 155.45 152.62 23.93 o
0 6 0 2602.23 2660.79 326.49 o
1 6 0 1079.82 1342.40 167.44 o
2 6 0 1370.62 1528.48 189.59 o
3 6 0 4116.16 3751.51 445.44 o
4 6 0 552.78 507.38 68.48 o
5 6 0 312.66 283.46 45.10 o
-7 7 0 38.82 23.89 7.98 o
-6 7 0 1524.58 1445.75 126.70 o
-5 7 0 1243.70 1244.39 158.28 o
-4 7 0 23.41 34.48 11.89 o
-3 7 0 1907.15 2207.95 274.35 o
-2 7 0 1217.88 1284.08 161.75 o
-1 7 0 306.40 314.41 44.31 o
0 7 0 4132.30 4490.66 548.66 o
1 7 0 4568.56 5010.53 611.19 o
2 7 0 199.48 182.02 30.95 o
3 7 0 1539.49 1349.12 166.88 o
4 7 0 2441.89 2135.02 259.64 o
-6 8 0 916.47 998.16 130.72 o
-5 8 0 1903.41 1995.77 250.78 o
-4 8 0 1888.70 2019.25 252.92 o
-3 8 0 555.35 553.06 74.98 o
-2 8 0 1484.75 1330.08 167.95 o
-1 8 0 250.53 242.03 37.45 o
0 8 0 89.46 97.87 20.49 o
2 8 0 1075.83 884.06 113.78 o
-4 9 0 1468.76 1371.49 175.20 o
-3 9 0 1.10 5.45 7.78 o
-2 9 0 979.47 1015.46 131.93 o
-1 9 0 1756.55 1747.28 220.41 o
0 9 0 12.91 9.26 10.42 o
-1 -9 1 1093.49 1053.79 136.51 o
0 -9 1 2536.97 2548.08 316.44 o
1 -9 1 593.28 633.54 85.78 o
2 -9 1 79.54 57.89 16.62 o
3 -9 1 1798.29 1607.36 203.15 o
4 -9 1 1433.11 1271.74 162.37 o
5 -9 1 7.41 9.90 9.17 o
-3 -8 1 1218.19 1002.25 127.83 o
-2 -8 1 1318.59 1066.11 134.20 o
-1 -8 1 2.94 2.16 6.91 o
0 -8 1 2770.95 2807.03 346.49 o
1 -8 1 4200.63 4126.96 505.92 o
2 -8 1 80.36 70.75 16.77 o
3 -8 1 1746.86 1524.55 191.41 o
4 -8 1 3675.20 3583.22 440.55 o
5 -8 1 616.36 632.24 85.10 o
6 -8 1 341.41 354.85 58.05 o
-5 -7 1 2141.51 1901.28 233.42 o
-4 -7 1 722.91 645.28 84.78 o
-3 -7 1 134.64 140.04 26.35 o
-2 -7 1 4033.92 4537.04 626.56 o
-1 -7 1 2397.25 2528.43 311.35 o
0 -7 1 1.13 4.64 6.05 o
1 -7 1 4763.36 5072.66 618.72 o
2 -7 1 3365.84 3085.89 378.50 o
3 -7 1 239.83 223.62 33.77 o
4 -7 1 2701.02 2945.55 363.02 o
5 -7 1 1991.17 2113.84 182.49 o
6 -7 1 144.54 141.17 18.16 o
7 -7 1 1856.07 1937.00 257.53 o
-6 -6 1 84.20 84.16 21.90 o
-5 -6 1 1466.06 1386.99 172.16 o
-4 -6 1 2201.84 2039.80 246.14 o
-3 -6 1 204.02 203.60 29.60 o
-2 -6 1 1375.37 1517.50 131.46 o
-1 -6 1 3389.63 3732.59 455.64 o
0 -6 1 948.08 1188.55 148.83 o
1 -6 1 2118.91 2114.44 260.34 o
2 -6 1 4437.24 4710.84 573.89 o
3 -6 1 1488.04 1566.26 195.22 o
4 -6 1 1210.03 1175.21 154.69 o
5 -6 1 3861.86 4004.24 340.53 o
6 -6 1 1395.39 1374.78 120.10 o
7 -6 1 381.59 404.31 76.28 o
8 -6 1 1375.95 1235.68 154.09 o
-7 -5 1 1511.91 1514.25 188.18 o
-6 -5 1 846.68 707.52 91.58 o
-5 -5 1 476.95 439.11 60.67 o
-4 -5 1 3545.12 3397.63 403.38 o
-3 -5 1 1291.92 1452.50 125.73 o
-2 -5 1 2214.87 2777.72 456.90 o
-1 -5 1 3360.12 3605.61 439.54 o
0 -5 1 5575.36 6505.34 789.49 o
1 -5 1 224.60 242.46 33.66 o
2 -5 1 3395.08 3541.39 432.23 o
3 -5 1 3905.32 4099.07 346.43 o
4 -5 1 597.10 606.58 54.64 o
5 -5 1 1833.68 1807.06 155.18 o
6 -5 1 1458.94 1455.62 127.12 o
7 -5 1 218.78 196.98 35.42 o
8 -5 1 742.44 650.56 86.10 o
-7 -4 1 2742.92 2701.23 325.96 o
-6 -4 1 4358.28 4241.31 503.08 o
-5 -4 1 190.18 207.43 32.06 o
-4 -4 1 2014.81 2349.99 273.75 o
-3 -4 1 4503.82 4921.89 414.96 o
-2 -4 1 306.72 361.76 33.50 o
-1 -4 1 1006.91 1112.22 137.50 o
0 -4 1 11901.65 13090.55 1583.99 o
2 -4 1 1929.10 1971.83 193.24 o
3 -4 1 7374.15 7610.32 641.08 o
4 -4 1 347.57 363.84 33.69 o
5 -4 1 1220.30 1065.37 92.72 o
6 -4 1 2829.13 2506.26 224.88 o
7 -4 1 752.09 686.88 87.90 o
8 -4 1 121.72 144.08 26.54 o
-8 -3 1 648.89 687.35 90.96 o
-7 -3 1 420.29 423.44 59.07 o
-6 -3 1 3452.95 3542.16 421.13 o
-5 -3 1 1497.70 1307.78 158.82 o
-4 -3 1 46.05 79.26 13.91 o
-3 -3 1 11644.32 13116.73 1241.58 o
-2 -3 1 10834.47 11762.72 988.88 o
-1 -3 1 1074.11 1427.01 175.26 o
0 -3 1 8753.05 10060.43 1217.57 o
1 -3 1 1958.39 2019.03 171.08 o
2 -3 1 402.07 465.64 41.61 o
3 -3 1 3735.98 3344.45 227.44 o
4 -3 1 2932.91 2218.94 185.17 o
5 -3 1 255.44 236.60 33.13 o
6 -3 1 3168.95 2524.81 300.93 o
7 -3 1 2556.48 2097.61 252.39 o
8 -3 1 3.87 0.68 7.96 o
9 -3 1 1054.50 1024.66 130.20 o
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0 -2 1 7658.35 9315.13 1126.06 o
1 -2 1 2246.43 2498.42 172.05 o
2 -2 1 5534.93 5678.90 387.33 o
3 -2 1 981.47 927.48 109.50 o
4 -2 1 2172.05 1901.88 183.87 o
5 -2 1 1279.44 1600.99 196.50 o
6 -2 1 647.05 564.16 73.38 o
7 -2 1 2405.76 2156.60 260.55 o
8 -2 1 411.44 392.72 56.16 o
9 -2 1 152.45 174.88 32.02 o
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-6 -1 1 665.64 703.18 88.61 o
-5 -1 1 5773.38 5070.63 427.64 o
-4 -1 1 6117.84 5972.06 866.44 o
-3 -1 1 753.18 634.16 55.52 o
-2 -1 1 75.33 80.05 8.65 o
-1 -1 1 10996.99 10985.35 922.18 o
0 -1 1 38.74 59.54 4.97 o
1 -1 1 11297.98 11278.77 767.87 o
2 -1 1 4907.99 4977.62 418.87 o
3 -1 1 637.07 848.72 146.34 o
4 -1 1 4730.31 6260.65 757.60 o
5 -1 1 3896.93 3684.34 436.55 o
6 -1 1 370.45 389.50 54.37 o
7 -1 1 1527.89 1672.64 204.78 o
8 -1 1 1118.57 1261.69 158.11 o
-9 0 1 45.10 58.11 19.01 o
-8 0 1 1109.37 1362.51 169.43 o
-7 0 1 2994.51 3568.08 425.64 o
-6 0 1 88.66 93.76 12.40 o
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-4 0 1 10850.29 9303.54 1501.35 o
-3 0 1 5136.19 4424.43 546.73 o
-2 0 1 4966.95 4517.01 528.66 o
-1 0 1 13076.76 10652.14 726.30 o
0 0 1 2378.41 1944.06 236.45 o
1 0 1 154.96 157.00 20.32 o
2 0 1 6687.55 5236.05 613.71 o
3 0 1 1415.29 2018.01 244.75 o
4 0 1 318.62 415.52 51.73 o
5 0 1 4260.06 3815.18 450.68 o
6 0 1 787.97 880.71 110.46 o
7 0 1 1146.66 1270.35 158.56 o
8 0 1 2793.25 3629.67 436.01 o
-9 1 1 183.24 232.05 38.50 o
-8 1 1 568.96 531.67 71.84 o
-7 1 1 1640.12 1398.65 171.14 o
-5 1 1 47.15 40.98 8.22 o
-4 1 1 11333.82 10910.86 1525.87 o
-3 1 1 12548.11 10986.99 1225.16 o
-2 1 1 311.80 322.21 29.31 o
-1 1 1 6286.99 7405.89 622.05 o
0 1 1 931.09 1335.15 163.44 o
1 1 1 205.44 249.93 22.47 o
2 1 1 3086.30 3419.44 401.96 o
3 1 1 7917.99 7770.26 909.75 o
4 1 1 425.13 442.28 57.27 o
5 1 1 2161.86 1997.24 239.53 o
6 1 1 3396.41 3004.69 358.01 o
7 1 1 1.32 30.39 12.13 o
8 1 1 523.45 582.79 80.01 o
-9 2 1 1708.32 1557.00 191.35 o
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-7 2 1 879.23 670.24 85.29 o
-6 2 1 3004.88 2359.47 280.92 o
-5 2 1 310.55 240.77 33.13 o
-4 2 1 3990.78 4063.82 586.78 o
-3 2 1 11056.21 11533.94 969.93 o
-2 2 1 35.18 39.74 5.69 o
-1 2 1 3656.05 5016.28 608.45 o
0 2 1 6772.05 8733.71 1056.83 o
1 2 1 6070.60 6879.51 578.92 o
2 2 1 146.60 156.82 16.91 o
3 2 1 7255.53 8432.12 708.72 o
4 2 1 1238.01 1053.92 128.30 o
7 2 1 528.09 542.97 73.21 o
-9 3 1 1135.59 1063.14 133.77 o
-8 3 1 1057.20 949.40 119.08 o
-7 3 1 211.46 224.29 50.25 o
-6 3 1 6879.67 6861.46 1124.18 o
-5 3 1 3681.96 3775.60 339.96 o
-4 3 1 14.23 19.11 5.49 o
-3 3 1 4183.90 5037.93 425.41 o
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-1 3 1 28.03 50.22 10.37 o
0 3 1 12799.73 13526.69 1635.42 o
1 3 1 4643.01 5263.94 637.73 o
2 3 1 6.84 46.53 18.68 o
3 3 1 3627.50 3745.83 442.24 o
4 3 1 3652.07 3950.56 467.81 o
5 3 1 85.67 105.27 20.68 o
6 3 1 2048.04 2004.37 243.40 o
7 3 1 1309.83 1383.34 172.83 o
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-6 4 1 2376.75 2324.10 254.99 o
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-3 4 1 2127.69 2384.70 201.81 o
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0 4 1 1063.42 1246.63 154.33 o
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2 4 1 2099.18 2303.48 211.37 o
3 4 1 698.58 689.10 86.81 o
4 4 1 3690.01 3576.04 425.04 o
5 4 1 1530.64 1542.71 189.19 o
6 4 1 233.18 237.39 38.65 o
-8 5 1 887.09 709.51 91.41 o
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-6 5 1 379.03 381.89 37.10 o
-5 5 1 2283.89 2488.40 250.48 o
-4 5 1 523.53 549.98 54.12 o
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0 5 1 194.66 265.56 36.66 o
1 5 1 2665.08 2818.15 344.54 o
2 5 1 6775.40 6896.12 810.88 o
3 5 1 397.66 349.93 48.12 o
4 5 1 1255.78 1236.18 153.32 o
5 5 1 1573.12 1653.07 203.71 o
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4 6 1 378.16 299.67 45.25 o
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-3 7 1 3237.48 3173.99 390.99 o
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0 7 1 3668.28 3929.43 480.99 o
1 7 1 18.87 18.71 10.24 o
2 7 1 1458.27 1381.56 171.09 o
3 7 1 2042.76 1672.21 205.01 o
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1 -10 2 1552.99 1277.62 164.44 o
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-2 -9 2 470.10 339.15 50.45 o
-1 -9 2 1837.52 1966.04 246.93 o
0 -9 2 2761.73 2500.92 310.51 o
1 -9 2 39.61 43.42 14.33 o
2 -9 2 1727.00 1784.68 224.56 o
3 -9 2 1643.72 1657.22 209.27 o
4 -9 2 90.93 109.41 23.01 o
5 -9 2 2031.73 1967.05 246.65 o
-4 -8 2 1903.55 1429.64 176.74 o
-3 -8 2 2153.39 1785.79 218.27 o
-2 -8 2 1.04 5.84 7.11 o
-1 -8 2 1437.14 1478.25 186.36 o
0 -8 2 3877.21 3807.78 466.94 o
1 -8 2 328.42 278.18 41.28 o
2 -8 2 2104.63 2141.65 266.29 o
3 -8 2 4038.01 3957.83 485.39 o
4 -8 2 470.45 417.08 57.83 o
5 -8 2 269.71 272.21 42.67 o
6 -8 2 1173.51 1065.27 180.76 o
-5 -7 2 407.27 352.80 51.78 o
-4 -7 2 903.44 714.94 92.01 o
-3 -7 2 4541.79 4706.00 438.86 o
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-1 -7 2 8.09 11.08 7.12 o
0 -7 2 6551.57 6724.83 817.94 o
1 -7 2 2650.84 2930.16 360.15 o
2 -7 2 310.32 322.23 45.32 o
3 -7 2 4137.19 4178.12 510.50 o
4 -7 2 1223.92 1211.40 106.12 o
5 -7 2 12.72 8.89 5.12 o
6 -7 2 1545.79 1631.37 142.68 o
7 -7 2 1739.62 1776.73 261.46 o
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-2 -3 10 270.34 277.13 42.90 o
-1 -3 10 335.56 325.83 49.30 o
0 -3 10 2101.40 2361.31 287.07 o
-3 -2 10 1764.49 1755.10 151.54 o
-2 -2 10 1152.38 1188.83 148.98 o
-1 -2 10 1.70 18.11 16.94 o