#------------------------------------------------------------------------------
#$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $
#$Revision: 26025 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2102690.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_2102690_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           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                 96.670
_cell_angle_gamma                90.000
_cell_length_a                   15.1560
_cell_length_b                   17.7720
_cell_length_c                   13.1060
_exptl_crystal_F_000             3208.00
_reflns_d_resolution_high        0.8396
_[local]_cod_data_source_file    gp50131sup2.hkl
_[local]_cod_data_source_block   1
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' cos3ix #267 FOR VL/MS in C2/c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            1666.17
_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, -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
2 0 0 26854.95 33244.47 632.48 o
4 0 0 256883.92 282594.84 1969.23 o
6 0 0 36562.92 36547.29 1068.84 o
8 0 0 130527.73 141296.41 973.13 o
10 0 0 669155.06 731387.19 2590.81 o
12 0 0 41195.29 38870.95 989.60 o
14 0 0 299405.72 333527.00 2062.26 o
16 0 0 291.70 133.11 162.36 o
3 1 0 242182.94 266020.44 7771.46 o
5 1 0 53059.07 56498.14 506.20 o
7 1 0 2440.99 3470.36 1794.66 o
9 1 0 55015.26 59715.55 685.20 o
11 1 0 62477.71 69861.63 827.50 o
13 1 0 15570.12 15802.84 457.55 o
15 1 0 90738.74 94731.06 1751.52 o
17 1 0 57493.25 61682.87 3514.59 o
2 2 0 58214.36 60816.80 4803.18 o
4 2 0 119210.47 128689.99 5746.05 o
6 2 0 112413.81 124250.37 2310.04 o
8 2 0 46643.77 50480.82 1923.69 o
10 2 0 10098.81 8130.68 299.14 o
12 2 0 33.33 -9.65 165.79 o
14 2 0 10417.49 10326.26 395.87 o
16 2 0 2334.19 979.81 367.55 o
1 3 0 39568.98 39530.48 2995.34 o
3 3 0 1278.53 1376.88 131.42 o
5 3 0 5812.76 4661.83 564.07 o
7 3 0 829.52 1125.31 179.62 o
9 3 0 3948.84 2980.37 198.31 o
11 3 0 45.85 303.12 190.66 o
13 3 0 0.06 117.26 131.98 o
15 3 0 3913.33 2558.66 528.79 o
17 3 0 10549.11 9587.94 1369.30 o
0 4 0 212554.95 206369.56 1687.20 o
2 4 0 169615.94 166714.28 20057.27 o
4 4 0 725.57 1131.13 141.90 o
6 4 0 20633.55 22589.87 914.51 o
8 4 0 19975.07 20983.12 2108.67 o
10 4 0 11290.06 11531.50 883.92 o
12 4 0 217.87 242.56 186.98 o
14 4 0 6049.27 5881.17 737.07 o
16 4 0 28314.38 26420.47 1512.34 o
1 5 0 96414.77 93949.77 4387.72 o
3 5 0 193701.55 191491.66 21604.05 o
5 5 0 139527.48 142149.13 12176.46 o
7 5 0 14588.18 15171.75 857.57 o
9 5 0 1029.20 663.14 142.53 o
11 5 0 43.43 386.81 337.12 o
13 5 0 82.93 482.66 165.50 o
15 5 0 219002.58 231474.78 3886.14 o
17 5 0 45440.21 48115.73 930.97 o
0 6 0 2776115.75 2359414.75 30872.40 o
2 6 0 40267.34 40719.90 5358.59 o
4 6 0 3267.47 2930.09 199.02 o
6 6 0 13605.64 12659.19 332.52 o
8 6 0 52031.28 54092.62 799.52 o
10 6 0 287798.84 295414.06 9097.07 o
12 6 0 20363.50 19538.72 509.34 o
14 6 0 130292.71 138992.22 2538.39 o
16 6 0 1074.58 890.06 418.19 o
1 7 0 190265.38 184446.97 2712.46 o
3 7 0 68883.93 68119.12 5272.28 o
5 7 0 79615.10 81387.07 8785.60 o
7 7 0 1785.16 1810.49 295.70 o
9 7 0 272666.47 280267.06 14117.87 o
11 7 0 131730.97 138393.38 5683.91 o
13 7 0 34075.71 33475.63 888.40 o
15 7 0 1322.67 798.65 223.84 o
0 8 0 20778.80 18768.77 1127.73 o
2 8 0 76.10 834.78 149.22 o
4 8 0 23002.18 22368.27 1506.91 o
6 8 0 120403.27 119202.45 8735.84 o
8 8 0 556.35 491.38 147.85 o
10 8 0 24747.81 24648.50 1217.44 o
12 8 0 26483.23 30166.89 638.14 o
14 8 0 30401.74 29225.53 1156.55 o
16 8 0 21411.16 19494.45 1075.80 o
1 9 0 146185.41 143806.98 2585.62 o
3 9 0 745.59 506.74 144.62 o
5 9 0 117573.37 120939.89 8156.04 o
7 9 0 20269.21 20747.92 1482.96 o
9 9 0 123.66 356.17 251.46 o
11 9 0 29419.12 31866.63 1372.54 o
13 9 0 1823.89 1884.56 275.43 o
15 9 0 1414.52 1601.02 490.96 o
0 10 0 128096.88 131595.52 920.51 o
2 10 0 202671.55 194420.14 10263.00 o
4 10 0 48659.82 48444.41 3411.88 o
6 10 0 16054.04 15996.06 613.13 o
8 10 0 14829.21 15042.15 1130.17 o
10 10 0 1199.09 1105.09 354.64 o
12 10 0 14796.16 14413.98 534.58 o
14 10 0 13788.93 13506.75 491.34 o
1 11 0 115839.64 116261.63 2067.36 o
3 11 0 13465.90 13326.03 1238.10 o
5 11 0 7938.38 8254.38 302.32 o
7 11 0 3023.30 2380.84 204.94 o
9 11 0 121.04 192.67 235.80 o
11 11 0 459.67 2765.99 1940.76 o
13 11 0 14847.44 13725.53 768.66 o
15 11 0 53950.35 59395.27 2643.49 o
0 12 0 205522.75 203159.81 3694.43 o
2 12 0 2936.07 3055.07 201.21 o
4 12 0 43072.86 44275.77 2061.07 o
6 12 0 8428.51 8890.50 335.47 o
8 12 0 10488.90 10600.19 380.93 o
10 12 0 3759.17 2490.21 393.37 o
12 12 0 8531.74 12610.22 4187.84 o
14 12 0 11594.09 9660.31 462.59 o
1 13 0 361641.88 355625.53 6541.62 o
3 13 0 82270.46 84331.42 6049.08 o
5 13 0 128765.50 128232.70 5456.04 o
7 13 0 149.64 609.84 181.45 o
9 13 0 204432.70 208720.59 13622.26 o
11 13 0 90430.44 100961.98 7357.47 o
13 13 0 46928.81 50586.12 2711.20 o
0 14 0 66837.82 65266.28 1762.90 o
2 14 0 22920.94 20229.39 474.05 o
4 14 0 37.38 1552.55 186.26 o
6 14 0 65618.36 67547.62 2652.96 o
8 14 0 3130.41 3528.93 260.75 o
10 14 0 85167.48 88519.16 6290.92 o
12 14 0 8635.89 8652.20 431.34 o
1 15 0 122364.02 123645.06 2922.30 o
3 15 0 89.53 139.74 126.94 o
5 15 0 152871.31 155941.00 9346.99 o
7 15 0 9564.69 8988.89 413.75 o
9 15 0 272.12 199.15 268.96 o
11 15 0 35325.41 39702.56 1558.84 o
0 16 0 3519.03 3165.04 272.69 o
2 16 0 66079.19 68731.94 1087.54 o
4 16 0 7834.79 6743.55 691.06 o
6 16 0 4748.49 4308.01 531.58 o
8 16 0 1653.21 1413.01 207.02 o
10 16 0 1692.90 1270.74 208.24 o
1 17 0 2706.34 2710.21 329.79 o
3 17 0 23747.54 23588.52 575.63 o
5 17 0 31738.14 32138.22 690.64 o
7 17 0 4213.89 3274.66 268.75 o
9 17 0 2699.14 2278.19 332.55 o
0 18 0 2499.89 1544.31 312.28 o
2 18 0 2397.19 2414.10 274.51 o
4 18 0 12163.72 11161.49 437.00 o
6 18 0 23708.60 22885.86 617.36 o
8 18 0 4261.64 3809.72 1263.94 o
1 19 0 110148.24 115724.18 1591.52 o
3 19 0 8347.44 7878.70 383.73 o
5 19 0 20746.18 19624.33 579.93 o
7 19 0 101.27 589.11 190.66 o
0 20 0 45930.39 44050.65 847.56 o
2 20 0 6936.92 6782.75 369.31 o
4 20 0 14273.15 14143.77 1509.58 o
1 21 0 48949.44 54519.97 1220.89 o
-17 1 1 58460.02 61551.58 1007.21 o
-15 1 1 4843.24 4287.31 298.33 o
-13 1 1 117474.11 121224.86 1811.36 o
-11 1 1 290520.00 318108.44 7901.77 o
-9 1 1 2482.43 2301.59 209.12 o
-7 1 1 197460.58 211304.55 8005.46 o
-5 1 1 3147.95 2036.84 557.47 o
-3 1 1 376618.63 410450.75 20651.44 o
3 1 1 872548.63 889051.25 16788.19 o
5 1 1 61.30 141.21 568.31 o
7 1 1 122104.48 135783.94 1741.51 o
9 1 1 63748.26 69547.20 1339.57 o
11 1 1 67881.93 76984.60 880.70 o
13 1 1 10367.24 10397.30 381.07 o
15 1 1 13412.67 11904.83 448.22 o
17 1 1 91102.66 97316.20 1289.79 o
-16 2 1 77.70 123.65 188.82 o
-14 2 1 33164.33 33766.80 674.19 o
-12 2 1 35616.16 37429.43 2329.27 o
-10 2 1 31731.93 33976.72 674.67 o
-8 2 1 127603.67 138093.42 3450.12 o
-6 2 1 46861.74 50767.59 1981.37 o
-4 2 1 240794.63 261518.09 17699.70 o
-2 2 1 23946.03 25725.04 3340.20 o
0 2 1 90095.19 89182.13 2447.15 o
2 2 1 3742.97 4546.77 2496.26 o
4 2 1 814552.31 826436.69 19351.91 o
6 2 1 630961.13 681179.50 14581.52 o
8 2 1 7214.22 4413.99 627.60 o
10 2 1 10971.35 10447.49 2273.85 o
12 2 1 2004.70 946.12 217.40 o
14 2 1 43337.36 45692.46 790.95 o
16 2 1 8920.40 8758.67 929.71 o
-17 3 1 4528.02 2460.43 261.39 o
-15 3 1 75360.34 71753.38 1011.30 o
-13 3 1 36776.58 35713.53 665.92 o
-11 3 1 361028.22 389539.50 9092.68 o
-9 3 1 24989.16 25660.99 460.50 o
-7 3 1 98605.28 101157.11 4700.61 o
-5 3 1 377667.38 381178.13 23985.21 o
-3 3 1 1869.01 1598.82 141.26 o
-1 3 1 107741.84 106033.00 10612.01 o
1 3 1 109701.59 108020.86 10341.67 o
3 3 1 373394.22 349196.22 19822.41 o
5 3 1 27947.00 28852.85 3629.78 o
7 3 1 15486.51 15893.12 1282.86 o
9 3 1 304.71 250.73 183.30 o
11 3 1 72439.25 79850.84 916.50 o
13 3 1 1683.89 1283.97 193.42 o
15 3 1 74285.20 74813.17 1057.59 o
17 3 1 2329.32 1334.42 643.89 o
-16 4 1 1847.40 1576.77 603.35 o
-14 4 1 31.85 180.69 337.12 o
-12 4 1 15585.92 14648.90 695.06 o
-10 4 1 2008.82 1602.29 170.01 o
-8 4 1 35612.96 36400.15 528.85 o
-6 4 1 160068.58 166616.05 12891.57 o
-4 4 1 65256.62 66906.27 8862.53 o
-2 4 1 14.92 282.22 225.67 o
0 4 1 338815.16 318508.13 912.54 o
2 4 1 19632.20 20070.64 2683.61 o
4 4 1 504226.38 477318.06 26830.82 o
6 4 1 157631.55 167850.13 7145.21 o
8 4 1 2168.46 1299.29 524.18 o
10 4 1 44134.26 47822.39 1783.30 o
12 4 1 1804.74 1040.59 171.78 o
14 4 1 9674.85 8173.83 496.68 o
16 4 1 10312.72 8540.04 489.30 o
-17 5 1 5209.60 3905.53 764.65 o
-15 5 1 1092.83 1198.47 560.04 o
-13 5 1 6876.85 5623.60 406.33 o
-11 5 1 156348.48 167672.77 4527.95 o
-9 5 1 491.75 288.61 147.38 o
-7 5 1 12065.67 13014.01 3909.97 o
-5 5 1 18629.23 18075.51 2206.25 o
-3 5 1 109257.68 108279.62 12774.25 o
-1 5 1 87153.27 86657.71 11966.23 o
1 5 1 16870.40 16248.86 1385.76 o
3 5 1 216302.38 212457.97 26227.14 o
5 5 1 367799.56 368154.59 28019.21 o
7 5 1 10961.13 12986.25 562.33 o
9 5 1 14324.39 13282.81 1484.28 o
11 5 1 33831.91 32423.53 617.37 o
13 5 1 725.75 905.22 180.33 o
15 5 1 87263.16 96620.27 1257.31 o
17 5 1 15383.38 15343.25 709.66 o
-16 6 1 1916.86 1447.82 482.68 o
-14 6 1 2537.12 1888.35 471.65 o
-12 6 1 155588.81 162834.25 5049.84 o
-10 6 1 132183.53 139785.72 6416.82 o
-8 6 1 135938.34 143781.83 10233.90 o
-6 6 1 29256.57 29678.73 3531.44 o
-4 6 1 16057.24 15644.33 1231.56 o
-2 6 1 327283.38 314927.00 28937.15 o
0 6 1 53678.98 51138.82 1110.56 o
2 6 1 686167.88 634172.75 59626.97 o
4 6 1 38232.04 36569.65 2606.84 o
6 6 1 58142.80 59551.06 3133.95 o
8 6 1 25951.15 25649.28 878.37 o
10 6 1 25373.08 26376.52 548.00 o
12 6 1 58293.49 62233.48 1460.43 o
14 6 1 519.43 348.68 163.17 o
16 6 1 34688.13 36959.72 1347.57 o
-15 7 1 318.49 123.60 174.59 o
-13 7 1 98176.60 97101.36 1145.77 o
-11 7 1 244291.63 260029.36 14064.51 o
-9 7 1 376.86 1098.96 538.84 o
-7 7 1 145557.14 151635.98 15513.07 o
-5 7 1 68160.20 62921.67 5567.32 o
-3 7 1 307654.72 294057.56 32134.14 o
-1 7 1 10786.52 12589.26 2381.80 o
1 7 1 159202.39 149776.77 5505.33 o
3 7 1 665549.25 619681.13 57215.50 o
5 7 1 49824.34 49525.12 4779.06 o
7 7 1 41701.43 43226.17 3528.53 o
9 7 1 12574.97 11222.71 362.96 o
11 7 1 40760.70 45100.44 1823.87 o
13 7 1 10.86 38.89 138.61 o
15 7 1 2.64 95.16 399.75 o
-16 8 1 23005.82 21862.36 1240.90 o
-14 8 1 38886.54 40368.54 2639.63 o
-12 8 1 402.32 280.19 146.51 o
-10 8 1 2754.55 2406.15 629.19 o
-8 8 1 143464.06 151754.48 15904.52 o
-6 8 1 775.78 488.17 137.25 o
-4 8 1 61644.61 64765.93 6601.58 o
-2 8 1 218337.36 218216.17 14668.61 o
0 8 1 39515.69 35309.45 1662.09 o
2 8 1 45679.27 45314.05 2236.08 o
4 8 1 358893.56 348239.88 32409.03 o
6 8 1 418241.84 405820.09 38189.79 o
8 8 1 6367.25 5860.72 651.45 o
10 8 1 7746.33 6296.70 814.57 o
12 8 1 52514.55 57285.02 881.83 o
14 8 1 16053.65 14681.98 503.60 o
16 8 1 24015.13 22513.95 1362.63 o
-15 9 1 20539.16 18453.52 573.62 o
-13 9 1 56274.26 59489.57 3057.30 o
-11 9 1 92067.48 93586.07 6765.38 o
-9 9 1 1798.26 1423.35 180.40 o
-7 9 1 1307.04 718.43 217.39 o
-5 9 1 167320.19 164835.17 12822.31 o
-3 9 1 14340.52 14301.14 1116.66 o
-1 9 1 32610.73 32785.46 3347.79 o
1 9 1 106382.02 104754.74 1203.99 o
3 9 1 69584.08 66156.56 2853.79 o
5 9 1 33615.43 31600.62 2319.10 o
7 9 1 7264.86 6820.29 269.42 o
9 9 1 12.62 61.06 168.56 o
11 9 1 5616.64 5102.55 292.95 o
13 9 1 6767.68 6637.11 1155.38 o
15 9 1 119451.20 130138.30 1924.97 o
-14 10 1 2929.07 2515.41 252.48 o
-12 10 1 887.50 636.39 292.92 o
-10 10 1 14492.25 13714.12 440.62 o
-8 10 1 25615.03 27601.33 5052.88 o
-6 10 1 20532.08 20884.08 889.97 o
-4 10 1 38221.19 37440.55 2552.48 o
-2 10 1 40690.85 42706.01 1551.06 o
0 10 1 147840.97 144571.89 1122.03 o
2 10 1 13769.02 13610.87 625.11 o
4 10 1 95821.41 93252.41 10280.38 o
6 10 1 65659.88 65349.04 4512.85 o
8 10 1 110.92 162.03 118.45 o
10 10 1 44240.01 46587.53 4994.85 o
12 10 1 135.88 65.52 143.83 o
14 10 1 3289.28 2407.32 257.47 o
-15 11 1 10785.28 9922.73 1247.67 o
-13 11 1 42618.83 42678.43 884.90 o
-11 11 1 31657.98 33491.66 3532.88 o
-9 11 1 925.27 1206.16 1079.56 o
-7 11 1 3838.21 3092.09 373.12 o
-5 11 1 88743.48 88890.84 6355.37 o
-3 11 1 1278.36 1064.14 146.20 o
-1 11 1 4395.00 4607.68 218.25 o
1 11 1 18535.67 16801.01 520.14 o
3 11 1 451.18 220.63 174.09 o
5 11 1 459103.38 443817.28 31370.42 o
7 11 1 2226.04 1802.19 393.35 o
9 11 1 2475.06 1838.01 335.32 o
11 11 1 775.09 582.82 171.23 o
13 11 1 11486.22 10428.08 591.62 o
15 11 1 50989.74 54471.93 1127.77 o
-14 12 1 23362.13 19812.69 3141.94 o
-12 12 1 139690.72 143640.81 11155.82 o
-10 12 1 192175.44 197591.14 21047.02 o
-8 12 1 156635.95 158309.39 13844.55 o
-6 12 1 1016.68 1031.57 161.47 o
-4 12 1 53328.77 54764.88 5018.08 o
-2 12 1 57783.24 58242.75 2031.74 o
0 12 1 83900.97 79493.66 2193.48 o
2 12 1 340980.72 337144.94 11220.99 o
4 12 1 99202.27 100777.70 8767.47 o
6 12 1 26043.47 27068.30 1678.74 o
8 12 1 35817.49 35531.61 1806.71 o
10 12 1 41279.68 40337.76 3513.20 o
12 12 1 49444.48 54183.77 5238.97 o
14 12 1 147.03 168.77 167.84 o
-13 13 1 28669.96 29806.30 1118.55 o
-11 13 1 24037.22 25138.39 3203.15 o
-9 13 1 4.34 273.38 463.30 o
-7 13 1 5179.54 3866.88 259.20 o
-5 13 1 63645.42 66360.37 7374.37 o
-3 13 1 9793.03 8900.14 2032.11 o
-1 13 1 28313.88 28912.60 1225.20 o
1 13 1 80030.72 81127.30 857.79 o
3 13 1 87879.94 88561.13 5589.80 o
5 13 1 70664.98 70866.25 2922.47 o
7 13 1 16579.13 18442.03 857.31 o
9 13 1 363.19 395.94 386.86 o
11 13 1 8506.42 8484.21 445.04 o
13 13 1 5986.54 5339.20 1099.11 o
-12 14 1 15104.54 13771.13 893.07 o
-10 14 1 618.56 588.02 402.52 o
-8 14 1 99997.66 99967.02 6766.04 o
-6 14 1 38618.13 38732.54 2163.12 o
-4 14 1 14092.40 15022.50 429.49 o
-2 14 1 182843.34 182041.06 8327.17 o
0 14 1 19909.10 18922.75 1263.25 o
2 14 1 26810.71 26539.19 790.50 o
4 14 1 9577.52 10144.07 567.67 o
6 14 1 99127.31 100755.37 1865.89 o
8 14 1 55687.78 58043.00 2587.45 o
10 14 1 464.71 319.94 250.54 o
12 14 1 54633.41 57034.24 6751.47 o
-11 15 1 23281.54 23594.10 639.00 o
-9 15 1 11045.77 10585.76 417.34 o
-7 15 1 17697.09 15614.23 478.31 o
-5 15 1 30367.99 29300.25 809.89 o
-3 15 1 7413.70 5279.56 280.76 o
-1 15 1 3.58 432.32 654.89 o
1 15 1 73797.43 75801.43 2435.23 o
3 15 1 11959.20 10062.50 1988.88 o
5 15 1 32787.26 32829.24 736.17 o
7 15 1 20175.78 18580.12 526.63 o
9 15 1 41047.80 41898.69 797.87 o
11 15 1 12289.81 10917.65 438.79 o
-10 16 1 26702.11 29484.95 3041.92 o
-8 16 1 30810.97 31571.16 696.47 o
-6 16 1 1304.65 1439.73 372.14 o
-4 16 1 55252.44 55070.07 837.60 o
-2 16 1 23737.99 24030.29 2467.61 o
0 16 1 21270.88 18861.28 1895.69 o
2 16 1 20461.67 21459.30 1978.57 o
4 16 1 561.21 672.43 214.62 o
6 16 1 26114.50 28717.65 643.84 o
8 16 1 6802.30 5862.87 923.19 o
10 16 1 3510.21 2961.72 808.82 o
-9 17 1 4116.34 3702.74 291.75 o
-7 17 1 13816.43 13501.65 1026.68 o
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