#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/26/2102693.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_2102693_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                 109.810
_cell_angle_gamma                90.000
_cell_length_a                   18.0620
_cell_length_b                   23.6020
_cell_length_c                   11.1660
_exptl_crystal_F_000             3936.00
_reflns_d_resolution_high        0.9270
_[local]_cod_data_source_file    gp50134sup5.hkl
_[local]_cod_data_source_block   4
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     '  12S4PD #1330 for VL/MS in C2/c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            2482.34
_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
4 0 0 669907.69 737679.31 3003.98 o
6 0 0 604747.50 644548.88 3580.09 o
8 0 0 1591122.88 1610632.75 13341.62 o
10 0 0 496734.34 478705.13 3385.18 o
12 0 0 199025.81 196223.11 2461.19 o
14 0 0 422230.91 405357.66 3865.68 o
16 0 0 7111.55 11669.06 700.12 o
18 0 0 258195.20 219446.34 2805.52 o
3 1 0 11.29 -84.11 454.45 o
5 1 0 106546.65 109932.54 1302.46 o
7 1 0 116965.02 114785.96 1463.90 o
9 1 0 13970.26 20813.98 829.68 o
11 1 0 7278.65 6470.12 914.03 o
13 1 0 26485.30 27213.44 931.70 o
15 1 0 69492.48 61600.75 1475.11 o
17 1 0 5589.74 5423.05 676.49 o
2 2 0 322.27 457.85 179.86 o
4 2 0 575.36 601.76 277.76 o
6 2 0 8208.94 8543.63 438.94 o
8 2 0 4941.77 5239.96 426.57 o
10 2 0 5539.20 6077.52 486.31 o
12 2 0 420.66 806.31 361.13 o
14 2 0 1723.73 2608.50 605.89 o
16 2 0 308.18 158.79 516.20 o
18 2 0 1251.04 2001.41 485.88 o
1 3 0 10.83 533.49 137.18 o
3 3 0 5907.80 5300.91 422.36 o
5 3 0 49123.69 47434.64 1228.93 o
7 3 0 97068.13 94771.48 1256.09 o
9 3 0 66475.26 62276.30 1086.61 o
11 3 0 8637.82 7726.34 812.63 o
13 3 0 1654.60 1608.33 472.63 o
15 3 0 69724.93 69608.37 3889.89 o
17 3 0 41242.34 38629.82 1303.28 o
0 4 0 1296612.13 1334854.75 4633.67 o
2 4 0 515563.63 527296.81 2477.43 o
4 4 0 320933.31 330223.81 1867.37 o
6 4 0 129983.83 126932.66 1257.03 o
8 4 0 21074.20 24451.23 812.97 o
10 4 0 861.72 1571.87 424.73 o
12 4 0 79235.22 70557.59 1613.75 o
14 4 0 5388.51 6603.50 607.41 o
16 4 0 119068.85 107614.26 2043.89 o
18 4 0 18126.85 18314.47 1007.85 o
1 5 0 20551.25 22822.99 439.95 o
3 5 0 43917.77 45620.10 671.80 o
5 5 0 629.17 1054.43 270.40 o
7 5 0 58530.45 60572.16 987.20 o
9 5 0 116214.91 115653.24 1616.27 o
11 5 0 20262.11 19189.77 752.85 o
13 5 0 1408.41 3085.09 549.96 o
15 5 0 47557.92 47392.56 1410.47 o
17 5 0 29363.99 28308.72 1199.51 o
0 6 0 6452.73 7152.51 1221.56 o
2 6 0 1082.12 1183.85 231.87 o
4 6 0 441.56 387.88 305.94 o
6 6 0 453.64 764.87 266.26 o
8 6 0 962.45 809.54 353.46 o
10 6 0 2929.47 2655.44 380.31 o
12 6 0 5846.23 5387.50 596.46 o
14 6 0 0.17 737.82 411.50 o
16 6 0 134.02 671.05 557.69 o
1 7 0 283470.00 294207.03 2351.53 o
3 7 0 238084.08 242191.27 2185.25 o
5 7 0 115199.05 113044.67 1616.30 o
7 7 0 4350.99 5734.56 557.21 o
9 7 0 353428.66 342795.56 3924.75 o
11 7 0 137455.16 139839.77 2823.93 o
13 7 0 38662.37 35674.46 1509.49 o
15 7 0 1056.12 1658.45 704.84 o
17 7 0 77780.60 74514.55 2542.31 o
0 8 0 1765059.00 1719674.88 7671.32 o
2 8 0 506886.13 496659.81 3330.17 o
4 8 0 43454.41 42592.86 966.45 o
6 8 0 71839.89 72306.41 1392.34 o
8 8 0 58676.27 58071.77 1468.44 o
10 8 0 198.48 4488.86 669.98 o
12 8 0 31331.68 26021.78 1258.81 o
14 8 0 12837.68 11513.16 971.78 o
16 8 0 89022.78 89163.09 2676.38 o
1 9 0 327839.19 340039.50 2711.43 o
3 9 0 201614.34 212137.73 2139.06 o
5 9 0 454830.13 442751.44 3603.00 o
7 9 0 350046.09 334100.75 3348.15 o
9 9 0 86810.27 83343.25 1858.58 o
11 9 0 49603.42 46809.59 1568.46 o
13 9 0 100507.50 99528.70 2859.66 o
15 9 0 193516.02 181610.03 3622.58 o
17 9 0 3783.47 3671.30 811.34 o
0 10 0 435.17 1065.90 363.37 o
2 10 0 2979.72 2529.61 394.53 o
4 10 0 2840.37 2499.47 386.29 o
6 10 0 23.53 524.30 364.73 o
8 10 0 1345.47 2090.79 522.70 o
10 10 0 4976.74 4490.70 670.25 o
12 10 0 2201.29 2809.94 631.69 o
14 10 0 532.72 508.42 550.79 o
16 10 0 3139.66 3208.36 843.22 o
1 11 0 85.46 23.80 309.30 o
3 11 0 2715.81 2460.28 387.26 o
5 11 0 28110.16 27514.02 950.30 o
7 11 0 57018.70 56590.14 1405.14 o
9 11 0 34588.49 33289.98 1257.94 o
11 11 0 14923.97 15627.46 1012.49 o
13 11 0 9092.38 7585.68 878.57 o
15 11 0 47670.16 47747.86 1893.31 o
0 12 0 2048375.25 1965863.38 9447.46 o
2 12 0 166463.34 172126.17 2149.26 o
4 12 0 15290.89 20893.35 812.28 o
6 12 0 427.62 4974.22 517.68 o
8 12 0 165138.19 162522.33 2540.77 o
10 12 0 21145.61 21140.40 1084.62 o
12 12 0 882.50 1686.11 518.81 o
14 12 0 59228.49 56768.59 2016.20 o
16 12 0 43849.63 40038.55 1847.58 o
1 13 0 1582.77 2023.32 423.49 o
3 13 0 17364.85 18209.13 815.30 o
5 13 0 834.99 1501.56 380.99 o
7 13 0 17301.81 18153.17 916.67 o
9 13 0 22137.49 23029.34 1108.27 o
11 13 0 11032.32 11568.20 891.48 o
13 13 0 135.01 0.00 523.26 o
15 13 0 16070.90 15588.33 1227.45 o
0 14 0 1991.97 2186.68 418.73 o
2 14 0 4903.31 5691.71 548.60 o
4 14 0 9854.39 9967.67 627.13 o
6 14 0 9.22 -261.62 348.83 o
8 14 0 4836.23 3207.90 575.21 o
10 14 0 547.61 370.59 501.39 o
12 14 0 137.89 191.42 467.93 o
14 14 0 2.84 -414.24 545.05 o
1 15 0 13419.53 12749.54 791.02 o
3 15 0 1481.91 1662.12 426.76 o
5 15 0 5157.46 5706.12 621.68 o
7 15 0 41155.91 38176.06 1324.07 o
9 15 0 65030.09 58666.58 1745.39 o
11 15 0 2289.03 3927.42 683.03 o
13 15 0 67.51 745.18 579.59 o
0 16 0 20993.21 18874.71 915.16 o
2 16 0 591512.19 573369.94 4770.82 o
4 16 0 381746.97 363444.59 3767.02 o
6 16 0 330504.88 322201.09 4039.68 o
8 16 0 59258.15 61788.55 1764.17 o
10 16 0 84164.72 89208.64 2203.44 o
12 16 0 185536.14 175679.86 3247.59 o
14 16 0 16570.52 17196.86 1301.24 o
1 17 0 13527.80 11028.40 804.18 o
3 17 0 63369.59 58334.57 1578.42 o
5 17 0 7942.95 6272.23 701.78 o
7 17 0 509.01 781.45 542.66 o
9 17 0 56868.29 53510.40 1753.00 o
11 17 0 19811.95 17666.35 1145.77 o
13 17 0 11827.89 10009.95 1025.11 o
0 18 0 600.67 -87.21 370.64 o
2 18 0 6906.10 6982.03 695.96 o
4 18 0 7572.27 7397.64 700.36 o
6 18 0 5737.26 5863.22 649.06 o
8 18 0 1.70 916.95 533.10 o
10 18 0 13371.96 11026.99 958.80 o
12 18 0 1414.03 765.91 584.51 o
1 19 0 12760.94 10844.13 792.34 o
3 19 0 829.13 678.40 437.67 o
5 19 0 3099.88 1530.28 495.73 o
7 19 0 18380.46 16241.72 1041.66 o
9 19 0 35879.59 34799.71 1478.66 o
11 19 0 4570.69 2946.74 686.22 o
0 20 0 650357.63 624404.56 6023.95 o
2 20 0 115835.74 112986.76 2366.57 o
4 20 0 17156.48 14303.76 945.00 o
6 20 0 13241.90 13817.93 952.22 o
8 20 0 43526.25 42883.80 1599.07 o
10 20 0 6469.77 8715.62 847.35 o
1 21 0 6262.56 5553.98 710.90 o
3 21 0 426.89 193.04 407.54 o
5 21 0 25060.13 21866.79 1178.57 o
7 21 0 5392.59 5537.34 702.50 o
9 21 0 304.12 1086.78 563.52 o
0 22 0 2301.05 1532.58 561.22 o
2 22 0 241.31 0.00 457.85 o
4 22 0 3985.02 3452.52 606.80 o
6 22 0 1163.49 2196.52 595.31 o
8 22 0 1420.38 1823.07 560.95 o
1 23 0 177.40 -610.47 479.65 o
3 23 0 3645.11 2800.00 647.77 o
5 23 0 18882.51 17113.08 1120.47 o
7 23 0 32710.42 30551.70 1452.91 o
0 24 0 267735.91 239349.83 3787.52 o
2 24 0 22195.84 23428.89 1337.53 o
4 24 0 2743.58 3719.95 727.81 o
6 24 0 810.37 3333.02 709.99 o
1 25 0 38872.48 35578.44 1596.15 o
3 25 0 47214.28 44559.48 1718.51 o
-17 1 1 22282.01 25272.02 1744.21 o
-15 1 1 29952.43 32106.29 977.53 o
-13 1 1 515.28 622.70 392.11 o
-11 1 1 141473.19 142534.30 1590.09 o
-9 1 1 369561.94 379483.66 3717.44 o
-7 1 1 68.82 1912.55 383.97 o
-5 1 1 73425.37 79301.24 1113.62 o
-3 1 1 15389.67 15253.68 645.90 o
1 1 1 2219.32 2763.22 674.67 o
3 1 1 18173.19 19193.67 748.01 o
5 1 1 482138.66 499785.09 2730.19 o
7 1 1 277511.06 274674.47 4536.08 o
9 1 1 32558.10 29977.05 813.71 o
11 1 1 1226.60 2971.93 393.43 o
13 1 1 131634.98 119048.81 1847.98 o
15 1 1 24063.32 20038.24 942.26 o
17 1 1 915.69 969.44 458.84 o
-18 2 1 67676.45 70764.10 1621.19 o
-16 2 1 9992.30 12631.40 1353.28 o
-14 2 1 2655.71 3260.66 469.02 o
-12 2 1 214693.91 208468.77 5434.25 o
-10 2 1 97130.22 97098.54 1264.48 o
-8 2 1 397666.75 417721.81 2872.18 o
-6 2 1 172164.84 187190.42 2316.13 o
-4 2 1 320933.09 314093.41 2380.78 o
-2 2 1 18854.59 31771.88 1215.54 o
0 2 1 22731.81 25835.46 343.14 o
2 2 1 649150.75 643646.88 2360.98 o
4 2 1 220619.31 228932.28 1665.20 o
6 2 1 20995.57 29006.90 768.81 o
8 2 1 17150.23 25561.53 730.75 o
10 2 1 20742.81 24691.13 782.39 o
12 2 1 72688.20 69342.57 3024.61 o
14 2 1 70830.61 66521.95 1492.96 o
16 2 1 33479.46 32445.36 1610.24 o
-17 3 1 19081.21 20236.78 1887.96 o
-15 3 1 7791.77 6977.17 749.76 o
-13 3 1 35.88 260.35 402.69 o
-11 3 1 158717.25 161706.91 1719.23 o
-9 3 1 178497.80 179956.05 2169.23 o
-7 3 1 2884.84 5422.32 407.42 o
-5 3 1 15855.29 13603.77 426.97 o
-3 3 1 31535.04 38446.29 820.71 o
-1 3 1 5798.61 6522.84 204.49 o
1 3 1 95.63 215.07 185.66 o
3 3 1 15357.57 15904.07 1265.69 o
5 3 1 241437.77 248769.50 1895.37 o
7 3 1 233322.69 235492.73 1980.15 o
9 3 1 4917.65 4300.11 453.12 o
11 3 1 1673.06 2304.55 383.13 o
13 3 1 56725.38 54302.82 1290.98 o
15 3 1 36890.61 36337.77 2113.52 o
17 3 1 1879.63 1473.61 501.45 o
-18 4 1 110.66 140.09 478.01 o
-16 4 1 33.67 202.05 406.26 o
-14 4 1 186.20 453.93 373.22 o
-12 4 1 252.34 -234.51 315.76 o
-10 4 1 4967.27 4091.56 454.15 o
-8 4 1 4028.46 3639.03 378.20 o
-6 4 1 283.71 -61.25 238.84 o
-4 4 1 925.50 869.09 325.55 o
-2 4 1 4276.37 4949.27 391.75 o
0 4 1 102.41 257.65 165.63 o
2 4 1 76.20 404.20 236.82 o
4 4 1 495.65 840.03 271.53 o
6 4 1 8374.51 7450.31 761.76 o
8 4 1 1801.74 1220.25 308.16 o
10 4 1 245.90 -251.57 300.33 o
12 4 1 66.17 212.12 359.84 o
14 4 1 299.83 742.39 453.65 o
16 4 1 867.11 487.38 1106.74 o
-17 5 1 8480.33 8977.87 672.43 o
-15 5 1 12225.24 12030.50 1011.48 o
-13 5 1 15043.62 16153.33 764.48 o
-11 5 1 175175.61 183141.34 2079.45 o
-9 5 1 110004.77 105127.58 1374.88 o
-7 5 1 329.84 -230.15 370.75 o
-5 5 1 9738.81 10769.70 381.02 o
-3 5 1 72350.40 84927.72 944.66 o
-1 5 1 7054.94 7995.69 633.49 o
1 5 1 36229.19 34707.22 518.41 o
3 5 1 481.81 678.89 250.31 o
5 5 1 192807.81 187352.45 1513.54 o
7 5 1 368344.06 351104.63 2456.40 o
9 5 1 3316.07 2965.50 697.91 o
11 5 1 1048.02 1537.02 424.45 o
13 5 1 41943.92 37040.89 1108.05 o
15 5 1 39867.08 36733.53 1202.14 o
17 5 1 161.85 479.69 582.20 o
-18 6 1 44258.14 43032.57 3141.79 o
-16 6 1 250.30 -381.08 498.90 o
-14 6 1 1740.62 6165.38 633.07 o
-12 6 1 113562.18 109663.70 1719.18 o
-10 6 1 186295.84 173435.73 1873.59 o
-8 6 1 137522.23 127816.04 3027.21 o
-6 6 1 61677.46 61619.21 859.00 o
-4 6 1 241783.47 274665.75 3643.25 o
-2 6 1 872338.06 928611.44 4987.14 o
0 6 1 147794.58 152549.97 1139.37 o
2 6 1 179351.59 178911.41 2324.08 o
4 6 1 59104.28 60335.14 827.09 o
6 6 1 39359.43 39399.95 778.01 o
8 6 1 13198.90 23202.65 716.72 o
10 6 1 1992.45 1553.73 370.74 o
12 6 1 20451.82 21999.84 857.00 o
14 6 1 30227.41 27833.33 1434.44 o
16 6 1 9338.67 10788.54 764.00 o
-17 7 1 24124.39 25237.49 1452.81 o
-15 7 1 10050.28 7961.56 976.62 o
-13 7 1 146189.16 145257.52 2956.03 o
-11 7 1 515486.50 474403.72 5090.11 o
-9 7 1 6309.59 5822.96 637.22 o
-7 7 1 231038.86 214010.16 2627.73 o
-5 7 1 215126.75 224467.47 2364.33 o
-3 7 1 702896.56 755599.19 4329.68 o
-1 7 1 344965.84 354723.78 2596.65 o
1 7 1 392902.44 388565.91 2735.70 o
3 7 1 308901.66 305810.41 2659.86 o
5 7 1 10744.55 10718.96 641.70 o
7 7 1 926334.19 896012.75 6035.76 o
9 7 1 90581.20 89144.91 1928.23 o
11 7 1 118034.62 112063.92 2354.22 o
13 7 1 6288.05 5313.03 828.83 o
15 7 1 147836.16 143842.16 3862.39 o
-16 8 1 733.84 695.22 737.36 o
-14 8 1 2776.34 1783.86 687.75 o
-12 8 1 9329.19 8616.19 870.32 o
-10 8 1 132.49 264.93 463.62 o
-8 8 1 77.81 1482.69 426.83 o
-6 8 1 6301.04 7519.26 546.86 o
-4 8 1 6018.13 7313.89 508.59 o
-2 8 1 9868.96 11728.45 555.04 o
0 8 1 4031.35 4388.16 417.92 o
2 8 1 544.13 1259.70 326.59 o
4 8 1 6.48 520.41 331.17 o
6 8 1 1849.56 1384.88 445.97 o
8 8 1 2882.08 3113.21 572.27 o
10 8 1 5599.89 6450.49 711.78 o
12 8 1 4134.40 4290.63 715.10 o
14 8 1 380.83 296.08 719.04 o
16 8 1 1602.06 2077.56 761.09 o
-17 9 1 80979.95 77550.52 2646.16 o
-15 9 1 49844.00 42725.27 1905.03 o
-13 9 1 46529.41 45037.54 1700.36 o
-11 9 1 36655.41 33451.20 1375.27 o
-9 9 1 534445.19 513074.00 4546.96 o
-7 9 1 94009.44 95342.38 1908.67 o
-5 9 1 162008.75 167296.69 2040.26 o
-3 9 1 36408.77 37780.71 963.78 o
-1 9 1 188963.89 189632.25 1964.53 o
1 9 1 96729.02 100373.61 1441.52 o
3 9 1 205470.73 207850.73 2345.64 o
5 9 1 668580.63 642015.50 4704.23 o
7 9 1 52358.39 53052.38 1439.49 o
9 9 1 89725.19 92759.81 2267.45 o
11 9 1 65235.17 63845.21 1875.88 o
13 9 1 190402.64 195799.20 3963.39 o
15 9 1 2033.34 2743.11 753.83 o
-16 10 1 4618.02 6215.22 975.77 o
-14 10 1 37359.94 35391.82 1632.43 o
-12 10 1 9244.86 9092.03 844.74 o
-10 10 1 314803.56 303297.72 3754.08 o
-8 10 1 32250.65 33104.87 1116.93 o
-6 10 1 17.00 5020.63 499.79 o
-4 10 1 3644.82 9384.07 565.88 o
-2 10 1 302642.25 316875.38 2742.74 o
0 10 1 123236.95 123230.84 1663.40 o
2 10 1 151878.14 146022.08 1870.86 o
4 10 1 26711.69 26162.99 886.86 o
6 10 1 58608.67 66804.65 1771.49 o
8 10 1 45525.43 51136.39 1468.21 o
10 10 1 16698.30 21313.72 1119.44 o
12 10 1 738.97 632.40 501.56 o
14 10 1 35.30 2845.39 764.43 o
16 10 1 1189.85 1380.57 700.59 o
-17 11 1 12776.30 12608.14 1338.19 o
-15 11 1 7048.81 7095.10 973.41 o
-13 11 1 104.28 -174.42 479.65 o
-11 11 1 127407.72 127490.90 2602.32 o
-9 11 1 174509.91 168267.94 2851.97 o
-7 11 1 2675.63 2454.42 423.94 o
-5 11 1 32012.44 31181.83 987.37 o
-3 11 1 41739.09 41408.67 1057.55 o
-1 11 1 11162.67 12521.23 634.25 o
1 11 1 168.17 468.04 327.63 o
3 11 1 3748.41 4348.11 488.30 o
5 11 1 147450.58 147187.63 2142.93 o
7 11 1 184414.98 181568.33 2658.86 o
9 11 1 25604.55 24884.38 1132.16 o
11 11 1 1047.45 2229.98 574.05 o
13 11 1 51068.68 51142.51 1870.28 o
15 11 1 32003.44 29215.11 1627.73 o
-16 12 1 126.11 1602.86 705.26 o
-14 12 1 683.22 861.76 596.61 o
-12 12 1 736.85 538.62 491.78 o
-10 12 1 3774.75 2934.50 586.90 o
-8 12 1 12757.19 10912.19 774.74 o
-6 12 1 3261.81 4257.70 492.99 o
-4 12 1 1548.42 1243.00 391.31 o
-2 12 1 7476.06 7574.85 561.10 o
0 12 1 11757.56 13733.66 680.82 o
2 12 1 3584.66 2916.61 446.90 o
4 12 1 6618.47 8143.94 626.46 o
6 12 1 5625.77 6004.66 600.46 o
8 12 1 7142.09 6542.68 729.49 o
10 12 1 207.73 1182.05 512.96 o
12 12 1 325.18 -87.21 501.45 o
14 12 1 28.62 421.44 674.30 o
-15 13 1 5519.41 3474.07 808.43 o
-13 13 1 2233.06 2896.56 706.48 o
-11 13 1 108839.51 102644.83 2347.37 o
-9 13 1 98687.64 98172.68 2058.67 o
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