#------------------------------------------------------------------------------
#$Date: 2016-04-03 01:48:09 +0300 (Sun, 03 Apr 2016) $
#$Revision: 181098 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/78/2217894.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_2217894_Fobs
loop_
_publ_author_name
'Cunha-Silva, Lu\'is'
'Soares-Santos, Paula C. R.'
'Nogueira, Helena I. S.'
'Trindade, Tito'
'Klinowski, Jacek'
'Rocha, Jo\~ao'
'Almeida Paz, Filipe A.'
_publ_section_title
;
 Poly[[aqua-\m~3~-picolinato-\m~2~-picolinato-dipicolinatopotassium(I)terbium(III)]
 2.5-hydrate]
;
_journal_coeditor_code           CV2369
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m529
_journal_page_last               m530
_journal_volume                  64
_journal_year                    2008
_space_group_IT_number           179
_symmetry_space_group_name_Hall  'P 65 2 (0 0 1)'
_symmetry_space_group_name_H-M   'P 65 2 2'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   12.7187
_cell_length_b                   12.7187
_cell_length_c                   62.2321
_exptl_crystal_F_000             4452.00
_reflns_d_resolution_high        0.8404
_cod_data_source_file            cv2369Isup2.hkl
_cod_data_source_block           I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     'I in P6(5) 2 2'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            360.50
_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, x, z+5/6'
'-y, x-y, z+2/3'
'-x, -y, z+1/2'
'-x+y, -x, z+1/3'
'y, -x+y, z+1/6'
'-y, -x, -z+1/6'
'x-y, -y, -z'
'x, x-y, -z+5/6'
'y, x, -z+2/3'
'-x+y, y, -z+1/2'
'-x, -x+y, -z+1/3'
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
0 2 0 129957.12 57034.70 4794.55 o
-1 3 0 155.93 370.00 35.36 o
-2 4 0 507.10 522.73 32.89 o
-1 4 0 15031.95 15585.40 263.05 o
0 4 0 43915.34 46052.50 1957.43 o
-2 5 0 65473.61 53747.54 1196.12 o
-1 5 0 4859.85 5992.14 133.99 o
0 5 0 83136.09 93370.45 2350.50 o
-2 6 0 685.92 769.31 51.07 o
-1 6 0 58366.70 56584.16 4562.00 o
0 6 0 64237.36 60067.21 2319.08 o
-3 7 0 23884.19 26518.87 634.78 o
-2 7 0 23020.18 21453.44 701.00 o
-1 7 0 15862.25 15043.52 465.92 o
0 7 0 10055.53 11454.64 891.49 o
-4 8 0 29748.06 28324.17 1206.02 o
-2 8 0 63706.20 65233.71 2215.00 o
-1 8 0 33770.04 33428.96 715.88 o
0 8 0 5359.16 5415.85 160.77 o
-4 9 0 12882.69 11546.59 212.58 o
-3 9 0 8871.91 8930.56 161.06 o
-2 9 0 1529.42 1616.29 82.45 o
-1 9 0 324.45 212.55 73.37 o
0 9 0 8862.49 8754.57 369.75 o
-4 10 0 3418.05 3236.47 101.28 o
-3 10 0 31716.59 31077.14 481.74 o
-2 10 0 15917.93 15051.69 239.85 o
-1 10 0 6892.01 6069.49 293.32 o
0 10 0 16382.13 15305.38 519.98 o
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-4 11 0 27.66 -16.92 75.52 o
-3 11 0 16866.92 16141.47 270.18 o
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-1 11 0 8736.26 8628.01 243.46 o
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-5 12 0 3574.13 3385.72 131.90 o
-4 12 0 599.98 579.94 84.55 o
-3 12 0 128.94 180.65 96.26 o
-2 12 0 970.98 757.88 130.36 o
-1 12 0 4173.71 3832.03 265.42 o
0 12 0 377.30 352.10 257.00 o
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-5 13 0 3250.44 3275.11 134.12 o
-4 13 0 1212.94 1115.30 106.68 o
-3 13 0 3430.08 3225.44 167.21 o
-2 13 0 15396.78 15947.28 431.90 o
-1 13 0 4081.89 4026.55 246.93 o
0 13 0 19060.21 17424.89 1305.08 o
-7 14 0 24.37 80.40 162.82 o
-6 14 0 5952.21 5991.30 181.04 o
-5 14 0 69.24 42.79 119.51 o
-4 14 0 2742.65 2743.13 188.47 o
-3 14 0 4574.13 4427.56 222.31 o
-7 15 0 1787.19 1742.71 236.00 o
-6 15 0 97.03 -59.49 254.25 o
0 2 1 59125.23 28647.02 1383.60 o
-2 3 1 24542.73 27302.52 339.89 o
-1 3 1 28729.69 31339.95 361.70 o
0 3 1 18767.05 21465.17 294.67 o
-3 4 1 102300.23 89565.84 2509.90 o
-2 4 1 82489.82 80738.45 3230.62 o
-4 5 1 103645.35 109077.34 3663.50 o
-3 5 1 26215.56 23901.62 369.85 o
-2 5 1 26021.14 23104.19 683.86 o
0 5 1 7606.86 6382.07 117.27 o
-5 6 1 68050.20 62182.19 1608.31 o
-4 6 1 14839.08 13207.15 273.50 o
-3 6 1 5085.29 5043.10 109.74 o
-2 6 1 15647.78 13609.74 368.12 o
-1 6 1 70566.68 68228.00 1156.61 o
0 6 1 40800.86 39989.00 681.60 o
-6 7 1 30428.78 29051.15 534.68 o
-5 7 1 9538.96 10010.03 340.44 o
-4 7 1 8268.14 8218.69 260.68 o
-3 7 1 8777.71 9003.05 174.91 o
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-1 7 1 29420.65 28397.62 604.65 o
0 7 1 20472.99 20559.51 341.57 o
-7 8 1 20670.99 20046.93 380.05 o
-6 8 1 4504.51 4215.47 165.95 o
-5 8 1 6735.42 6809.08 190.41 o
-4 8 1 36.65 -62.81 89.69 o
-3 8 1 7276.47 6821.83 1008.53 o
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-1 8 1 21415.31 21978.73 538.87 o
0 8 1 2769.30 3123.16 133.33 o
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-2 9 1 19748.75 19432.45 340.01 o
-1 9 1 9097.62 9606.98 269.75 o
0 9 1 15465.64 15501.81 300.55 o
-9 10 1 23604.35 24308.88 446.92 o
-8 10 1 9496.46 9533.17 194.02 o
-7 10 1 19681.99 19650.96 303.41 o
-6 10 1 2463.68 2604.58 144.90 o
-5 10 1 2642.18 3015.73 100.79 o
-4 10 1 2165.73 2349.70 88.53 o
-3 10 1 18863.92 19078.21 325.33 o
-2 10 1 8366.97 8362.62 170.69 o
-1 10 1 22298.56 22902.14 444.73 o
0 10 1 3216.64 3068.08 186.78 o
-10 11 1 6213.47 6104.99 244.76 o
-9 11 1 13320.32 13130.75 280.94 o
-8 11 1 3684.79 3567.65 107.64 o
-7 11 1 14197.31 13896.57 294.53 o
-6 11 1 2899.81 2764.58 92.36 o
-5 11 1 2684.34 2447.54 89.07 o
-4 11 1 13505.48 13060.60 269.95 o
-3 11 1 4095.04 3741.46 116.09 o
-2 11 1 13464.09 12983.09 277.18 o
-1 11 1 6100.20 6356.65 266.99 o
0 11 1 1238.64 889.39 128.77 o
-11 12 1 2717.72 2793.27 181.47 o
-10 12 1 5479.31 5421.78 184.07 o
-9 12 1 15334.82 15483.87 305.24 o
-8 12 1 8610.23 8231.87 173.09 o
-7 12 1 22160.76 22789.00 384.46 o
-6 12 1 16120.23 15702.54 280.32 o
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-4 12 1 8606.43 8341.74 188.05 o
-3 12 1 16066.74 15439.16 288.79 o
-2 12 1 5573.97 5250.71 185.03 o
-1 12 1 3036.27 3159.11 183.21 o
0 12 1 818.86 968.74 166.96 o
-12 13 1 225.36 -44.48 175.35 o
-11 13 1 2904.12 2925.50 213.61 o
-10 13 1 1576.84 1275.06 142.95 o
-9 13 1 4998.67 5396.03 149.40 o
-8 13 1 505.55 496.65 100.92 o
-7 13 1 3388.59 3551.13 123.77 o
-6 13 1 3446.64 3448.07 126.79 o
-5 13 1 485.35 577.16 101.82 o
-4 13 1 4730.82 4878.45 141.01 o
-3 13 1 1692.78 1474.21 141.27 o
-2 13 1 3040.51 2784.83 185.70 o
-1 13 1 158.70 -105.66 183.51 o
0 13 1 684.13 200.62 195.82 o
-11 14 1 3062.33 2974.94 204.61 o
-10 14 1 5312.01 5132.26 194.23 o
-9 14 1 5629.33 5649.98 177.18 o
-8 14 1 4027.89 3729.21 141.38 o
-7 14 1 8080.47 7868.70 221.67 o
-6 14 1 4303.57 4099.18 160.38 o
-5 14 1 5675.07 5994.48 190.85 o
-4 14 1 5135.14 5097.35 201.57 o
-3 14 1 3034.85 2992.80 216.83 o
-9 15 1 2260.71 1627.00 264.69 o
-8 15 1 734.75 674.80 262.46 o
-7 15 1 770.10 777.41 182.93 o
-6 15 1 2453.60 2213.50 240.75 o
0 2 2 155.40 625.22 34.55 o
-2 3 2 10625.79 10015.43 156.67 o
-1 3 2 14086.64 13061.58 186.02 o
0 3 2 84164.18 82507.97 1696.10 o
-3 4 2 12959.78 12076.83 139.69 o
-2 4 2 5460.13 6331.45 69.99 o
-1 4 2 13332.86 12144.63 191.88 o
0 4 2 59968.84 54824.96 1145.45 o
-4 5 2 3576.21 3324.98 101.11 o
-3 5 2 14058.54 14627.01 241.52 o
-2 5 2 12341.14 12748.14 331.46 o
-1 5 2 4762.40 4483.80 105.42 o
0 5 2 9239.95 8820.81 186.11 o
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-4 6 2 22411.48 21198.94 402.53 o
-3 6 2 730.58 775.46 69.26 o
-2 6 2 20718.29 19331.83 656.12 o
-1 6 2 8881.07 8767.76 196.65 o
0 6 2 18946.88 18276.46 312.91 o
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0 8 2 13212.41 13865.02 275.71 o
-8 9 2 5526.14 5686.46 266.84 o
-7 9 2 214.09 249.41 80.09 o
-6 9 2 10165.31 10215.33 163.97 o
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-2 9 2 470.55 408.80 95.03 o
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0 9 2 948.69 767.85 93.20 o
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-8 10 2 1815.38 1751.84 90.00 o
-7 10 2 1070.10 1135.24 80.96 o
-6 10 2 5821.29 5084.48 156.26 o
-5 10 2 2315.80 2344.36 93.09 o
-4 10 2 5377.86 4807.42 116.26 o
-3 10 2 1212.13 1241.28 74.48 o
-2 10 2 1912.95 1902.51 97.73 o
-1 10 2 6514.90 6863.02 187.17 o
0 10 2 172.00 284.39 100.17 o
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0 12 2 669.74 493.98 169.18 o
-12 13 2 766.61 479.62 184.45 o
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-3 14 2 3268.87 3473.86 263.60 o
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0 2 3 8200.69 5364.79 281.45 o
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0 6 3 5773.96 5004.46 115.91 o
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-4 9 3 787.15 786.93 66.83 o
-3 9 3 369.36 259.41 69.28 o
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-1 9 3 2156.81 2409.14 94.17 o
0 9 3 0.62 39.55 95.44 o
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