#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/26/2102691.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_2102691_Fobs
loop_
_publ_author_name
'Blake, Alexander J.'
'Li, Wan-Sheung'
'Lippolis, Vito'
'Parsons, Simon'
'Schr\"oder, Martin'
_publ_section_title
;
 Extended structures of polyiodide salts of transition metal
 macrocyclic complexes
;
_journal_coeditor_code           GP5013
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              81
_journal_page_last               92
_journal_volume                  63
_journal_year                    2007
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 97.830
_cell_angle_gamma                90.000
_cell_length_a                   9.4450
_cell_length_b                   9.0421
_cell_length_c                   16.4490
_exptl_crystal_F_000             1076.00
_reflns_d_resolution_high        0.9289
_[local]_cod_data_source_file    gp50132sup3.hkl
_[local]_cod_data_source_block   2
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     '  s3nii3'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            534.17
_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
2 0 0 2288.37 2253.31 53.65 o
3 0 0 20462.63 19727.92 150.31 o
4 0 0 13731.75 13249.82 136.20 o
5 0 0 18371.30 16816.84 158.27 o
6 0 0 757.99 788.58 39.07 o
7 0 0 2351.58 2187.83 60.48 o
8 0 0 4.88 39.04 19.52 o
9 0 0 47282.74 48242.35 338.72 o
10 0 0 8033.07 8328.75 124.95 o
1 1 0 720.44 829.75 24.93 o
2 1 0 1.07 79.85 37.26 o
3 1 0 4245.50 4666.67 64.47 o
4 1 0 8235.68 8716.80 102.53 o
5 1 0 149.50 138.44 21.30 o
6 1 0 840.71 847.26 39.08 o
7 1 0 458.04 463.36 30.18 o
8 1 0 536.25 575.22 33.73 o
9 1 0 122.25 126.00 24.85 o
10 1 0 13.77 35.49 21.29 o
0 2 0 285341.03 274888.53 1374.47 o
1 2 0 52824.11 53165.40 236.00 o
2 2 0 4025.53 4290.53 53.74 o
3 2 0 2173.77 2583.59 48.11 o
4 2 0 8871.68 9535.83 104.32 o
5 2 0 32925.96 34951.01 238.42 o
6 2 0 1.21 -3.55 15.97 o
7 2 0 2452.09 2397.74 58.70 o
8 2 0 450.67 383.45 30.18 o
9 2 0 36026.27 33939.32 259.04 o
1 3 0 643.77 714.32 35.54 o
2 3 0 5278.34 5370.30 66.30 o
3 3 0 13.35 12.42 14.20 o
4 3 0 4035.61 4350.15 71.37 o
5 3 0 14219.82 15576.08 155.17 o
6 3 0 1547.82 1628.08 49.77 o
7 3 0 3024.86 2916.61 65.84 o
8 3 0 86.99 101.15 21.30 o
9 3 0 1056.52 973.22 44.40 o
0 4 0 156069.11 144243.53 682.69 o
1 4 0 14348.09 13337.32 116.18 o
2 4 0 576.57 547.03 26.64 o
3 4 0 1387.31 1347.62 40.89 o
4 4 0 34.53 37.27 15.97 o
5 4 0 6683.78 7832.04 105.45 o
6 4 0 2821.66 2825.66 62.28 o
7 4 0 2724.24 2732.19 64.04 o
8 4 0 2331.63 2453.43 64.00 o
9 4 0 17108.63 16544.24 170.71 o
1 5 0 1891.87 1706.01 55.15 o
2 5 0 2274.69 2174.65 49.83 o
3 5 0 21.57 44.36 15.97 o
4 5 0 7862.84 8088.38 118.10 o
5 5 0 10543.79 11280.59 121.91 o
6 5 0 1775.24 1844.90 53.32 o
7 5 0 38.40 24.84 15.97 o
8 5 0 3586.69 3868.40 80.07 o
0 6 0 62872.12 57497.68 328.07 o
1 6 0 3529.74 3748.26 80.17 o
2 6 0 402.52 404.77 26.63 o
3 6 0 0.31 23.07 15.97 o
4 6 0 4676.60 4684.35 74.86 o
5 6 0 9397.21 9446.31 114.52 o
6 6 0 388.85 449.10 30.18 o
7 6 0 37.49 44.36 17.75 o
1 7 0 3271.40 3047.60 62.30 o
2 7 0 486.24 452.71 28.41 o
3 7 0 1137.89 1127.98 40.86 o
4 7 0 4483.00 4492.70 78.38 o
5 7 0 5335.82 5523.28 90.90 o
6 7 0 2131.19 2276.91 60.43 o
7 7 0 36.69 33.72 17.75 o
0 8 0 24912.13 24747.21 206.62 o
1 8 0 109.01 51.47 17.75 o
2 8 0 1152.00 1113.71 40.85 o
3 8 0 274.72 299.96 24.85 o
4 8 0 3351.59 3522.85 72.95 o
5 8 0 7692.70 7639.07 107.09 o
1 9 0 1322.65 1493.90 71.05 o
2 9 0 234.53 221.85 26.62 o
3 9 0 2219.17 2310.71 60.43 o
-10 1 1 2176.03 2217.61 80.87 o
-9 1 1 11432.54 11685.57 113.20 o
-8 1 1 11273.83 11280.93 201.63 o
-7 1 1 850.58 865.09 28.80 o
-6 1 1 911.75 1198.08 33.27 o
-5 1 1 45102.38 42276.70 282.17 o
-4 1 1 76806.07 73407.52 386.24 o
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-2 1 1 35721.67 40573.93 219.22 o
0 1 1 1431.63 1440.23 25.05 o
1 1 1 11935.05 13706.21 85.69 o
2 1 1 332.29 390.76 39.08 o
3 1 1 31238.59 35456.61 211.29 o
4 1 1 36512.83 38070.25 242.13 o
5 1 1 108428.27 108836.47 525.88 o
6 1 1 49111.66 46784.07 304.91 o
7 1 1 2696.53 2556.76 64.05 o
8 1 1 971.51 919.98 42.62 o
9 1 1 301.64 321.26 30.17 o
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-8 2 1 28.19 65.91 15.65 o
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-5 2 1 0.91 24.84 15.97 o
-4 2 1 747.25 874.07 37.31 o
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-2 2 1 11.73 8.87 14.20 o
-1 2 1 2036.05 1979.64 44.63 o
0 2 1 7547.57 6979.61 59.95 o
1 2 1 2173.55 2108.64 35.71 o
2 2 1 625.06 609.53 40.87 o
3 2 1 295.22 434.99 23.08 o
4 2 1 1849.98 2060.59 49.82 o
5 2 1 1928.62 2017.20 55.14 o
6 2 1 2102.56 2029.36 58.69 o
7 2 1 1256.60 1169.04 44.42 o
8 2 1 38.65 42.59 19.52 o
9 2 1 2175.12 2115.26 63.99 o
-9 3 1 9245.37 8847.58 110.80 o
-8 3 1 4245.16 4088.76 65.89 o
-7 3 1 1390.46 1257.67 34.53 o
-6 3 1 3506.76 3447.95 105.08 o
-5 3 1 26132.92 27341.68 232.30 o
-4 3 1 96979.25 106405.28 521.44 o
-3 3 1 26384.65 28489.92 208.85 o
-2 3 1 22391.93 23461.33 169.93 o
-1 3 1 483.56 401.45 39.08 o
0 3 1 51634.29 47167.64 235.64 o
1 3 1 1991.36 2034.79 48.11 o
2 3 1 1994.17 1994.67 40.96 o
3 3 1 4876.87 5010.08 71.52 o
4 3 1 13221.65 14092.95 139.05 o
5 3 1 66256.02 71526.86 390.97 o
6 3 1 35667.02 37766.52 251.89 o
7 3 1 468.66 633.78 35.51 o
8 3 1 74.77 102.93 21.30 o
9 3 1 320.04 420.66 31.95 o
-9 4 1 1585.89 1341.26 37.69 o
-8 4 1 148.41 139.25 17.57 o
-7 4 1 220.40 212.49 24.85 o
-6 4 1 256.21 243.77 18.17 o
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-4 4 1 4830.14 4933.55 80.32 o
-3 4 1 8485.04 9089.46 116.67 o
-2 4 1 3116.04 3041.49 58.83 o
-1 4 1 7433.35 6710.48 89.78 o
0 4 1 20123.50 18479.51 144.77 o
1 4 1 1049.89 1045.17 44.44 o
2 4 1 5339.98 5471.10 78.70 o
3 4 1 931.58 991.41 33.76 o
4 4 1 1568.35 1601.84 46.22 o
5 4 1 886.97 1067.50 39.08 o
6 4 1 1460.16 1482.03 46.20 o
7 4 1 4570.70 4430.79 81.95 o
8 4 1 505.21 507.72 31.95 o
9 4 1 1911.68 1832.10 58.64 o
-8 5 1 434.15 417.33 31.06 o
-7 5 1 1226.02 1227.48 33.91 o
-6 5 1 692.04 717.10 26.97 o
-5 5 1 7502.38 7922.78 109.05 o
-4 5 1 42928.88 44334.48 285.66 o
-3 5 1 21014.65 20492.85 170.86 o
-2 5 1 18882.23 18341.13 150.74 o
-1 5 1 12735.34 11377.92 124.48 o
0 5 1 16238.49 14653.02 137.76 o
1 5 1 852.06 817.19 44.41 o
2 5 1 6507.58 6001.53 91.23 o
3 5 1 2811.45 2613.46 56.97 o
4 5 1 872.42 953.80 35.52 o
5 5 1 58305.72 61475.07 340.83 o
6 5 1 15004.19 15217.84 149.25 o
7 5 1 405.80 369.22 28.40 o
8 5 1 5.44 40.81 17.75 o
-7 6 1 456.15 454.05 23.85 o
-6 6 1 148.18 160.85 16.91 o
-5 6 1 25.65 35.49 17.75 o
-4 6 1 2684.54 2706.01 65.83 o
-3 6 1 7602.63 7303.41 98.36 o
-2 6 1 1104.53 1149.48 39.09 o
-1 6 1 8399.14 8047.14 102.09 o
0 6 1 6233.33 5798.55 80.41 o
1 6 1 17388.67 16498.34 142.87 o
2 6 1 143.17 117.14 17.75 o
3 6 1 138.37 97.61 15.97 o
4 6 1 3716.38 3575.84 67.67 o
5 6 1 14.50 63.88 17.75 o
6 6 1 2028.60 2239.65 58.66 o
7 6 1 444.40 454.43 30.18 o
-7 7 1 4901.76 4937.59 95.28 o
-6 7 1 5223.51 5054.30 66.13 o
-5 7 1 4901.52 4876.42 103.34 o
-4 7 1 15178.21 14579.98 161.80 o
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-1 7 1 5461.70 5043.03 80.27 o
0 7 1 13161.02 12625.07 134.79 o
1 7 1 39.11 -5.32 15.97 o
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3 7 1 4995.21 4937.59 80.21 o
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-5 8 1 55.95 17.75 17.75 o
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2 8 1 2044.85 1765.13 51.55 o
3 8 1 1363.83 1469.16 47.97 o
4 8 1 328.53 319.50 26.62 o
5 8 1 285.95 346.11 28.40 o
-3 9 1 5474.78 5434.48 96.22 o
-2 9 1 2301.19 2277.17 60.44 o
-1 9 1 7038.07 7579.30 123.11 o
0 9 1 1878.24 1665.16 51.54 o
1 9 1 52.68 253.77 24.84 o
2 9 1 6100.30 6027.58 94.49 o
3 9 1 649.32 722.58 37.28 o
-10 0 2 9.54 17.83 13.13 o
-9 0 2 1358.18 1481.38 38.30 o
-8 0 2 30407.73 29496.87 169.46 o
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0 1 2 12.46 7.10 7.10 o
1 1 2 773.25 873.68 33.81 o
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3 1 2 287.20 312.49 23.08 o
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-9 2 2 90.60 95.83 16.17 o
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-6 2 2 1617.67 1522.97 82.66 o
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-3 2 2 24545.41 27524.26 190.95 o
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7 2 2 303.58 339.03 28.40 o
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-1 3 2 1043.80 885.57 40.90 o
0 3 2 2274.84 2073.48 39.22 o
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2 3 2 231.82 372.80 31.95 o
3 3 2 2166.02 2237.87 49.85 o
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5 4 2 20393.31 21062.44 175.78 o
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-8 5 2 2855.74 2841.80 58.07 o
-7 5 2 2500.34 2468.11 64.02 o
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-5 5 2 2380.56 2426.12 62.25 o
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