#------------------------------------------------------------------------------
#$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $
#$Revision: 26025 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2211933.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_2211933_Fobs
loop_
_publ_author_name
'Ahrens, Sebastian'
'Strassner, Thomas'
_publ_section_title
;
 <i>mer</i>-Trichloro(dimethyl
 sulfoxide-\k<i>S</i>)-<i>cis</i>-bis(1-methylimidazole-\k<i>N</i>^3^)iridium(III)
;
_journal_coeditor_code           SG2108
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m100
_journal_page_last               m101
_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
_cell_angle_beta                 113.90(1)
_cell_angle_gamma                90
_cell_length_a                   30.741(1)
_cell_length_b                   8.614(1)
_cell_length_c                   13.667(1)
_exptl_crystal_F_000             2064.00
_reflns_d_resolution_high        0.7719
_[local]_cod_data_source_file    sg2108Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' str-193'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            929.33
_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
6 0 0 227.85 170.71 323.39 o
8 0 0 42019.88 38974.16 968.77 o
10 0 0 10148.75 9494.50 571.65 o
12 0 0 121811.44 128420.07 2561.77 o
14 0 0 11465.75 11729.69 723.37 o
16 0 0 172834.11 174837.08 3443.90 o
18 0 0 6903.38 6943.24 485.15 o
20 0 0 75423.36 79807.09 1691.65 o
22 0 0 8510.21 8125.56 510.57 o
24 0 0 65591.37 68312.30 1809.36 o
26 0 0 29540.23 30366.25 921.17 o
28 0 0 71589.41 74538.80 2216.12 o
30 0 0 36570.58 37302.30 1257.09 o
32 0 0 56379.55 58198.02 1821.41 o
34 0 0 12455.28 12183.89 711.88 o
36 0 0 16804.18 16490.75 1023.43 o
5 1 0 19731.59 18522.10 291.61 o
7 1 0 3460.18 3422.51 122.77 o
9 1 0 9150.71 8614.66 339.42 o
11 1 0 6814.23 7327.49 251.35 o
13 1 0 9917.02 10206.20 374.64 o
15 1 0 6152.39 6877.08 485.78 o
17 1 0 10928.03 10241.69 504.46 o
19 1 0 196.27 488.80 355.59 o
21 1 0 19694.43 20884.13 471.34 o
23 1 0 4372.79 4881.33 543.71 o
25 1 0 710.86 743.37 240.61 o
27 1 0 15313.88 15768.00 545.96 o
29 1 0 2169.33 1369.55 289.33 o
31 1 0 8096.05 8414.27 441.33 o
33 1 0 307.62 602.94 375.75 o
35 1 0 456.41 325.65 471.85 o
0 2 0 361160.81 346473.78 10776.74 o
2 2 0 24387.19 23565.22 646.85 o
4 2 0 220090.22 218549.41 3054.23 o
6 2 0 1291.20 1270.62 235.77 o
8 2 0 251788.50 249813.89 3152.72 o
10 2 0 4645.53 4823.59 253.67 o
12 2 0 166641.72 166611.25 2239.14 o
14 2 0 21396.20 20958.33 437.62 o
16 2 0 99644.19 98758.63 1543.01 o
18 2 0 38718.38 37795.47 844.69 o
20 2 0 49921.60 47646.73 1031.94 o
22 2 0 20346.52 20668.94 1601.69 o
24 2 0 48452.20 47589.68 1135.36 o
26 2 0 9577.48 8872.99 554.57 o
28 2 0 43498.81 46933.80 1142.08 o
30 2 0 4901.88 5109.71 424.02 o
32 2 0 33561.91 34031.90 925.40 o
34 2 0 8374.39 8216.42 526.03 o
1 3 0 10596.30 8749.78 218.05 o
3 3 0 22361.39 20488.13 577.79 o
5 3 0 147130.81 145358.14 2203.26 o
7 3 0 43923.97 45758.24 823.01 o
9 3 0 124236.16 125337.00 1805.53 o
11 3 0 74481.36 72505.05 1116.36 o
13 3 0 21689.92 22390.18 541.63 o
15 3 0 23588.39 22982.88 480.37 o
17 3 0 249.37 423.31 264.24 o
19 3 0 19601.26 19054.69 617.43 o
21 3 0 1918.09 2203.41 557.86 o
23 3 0 47313.17 45928.64 1228.52 o
25 3 0 337.85 203.64 306.14 o
27 3 0 26043.95 25452.36 892.32 o
29 3 0 1728.02 1199.10 427.05 o
31 3 0 12069.13 12064.31 606.97 o
33 3 0 5009.56 5471.54 646.97 o
35 3 0 13043.49 13944.96 899.55 o
0 4 0 59136.02 60565.90 1437.07 o
2 4 0 5134.75 5940.70 370.92 o
4 4 0 107400.09 106322.96 2179.31 o
6 4 0 11780.28 12436.93 367.98 o
8 4 0 74605.54 73196.05 1268.72 o
10 4 0 11902.82 11888.73 467.30 o
12 4 0 35982.11 35835.56 683.48 o
14 4 0 1622.54 1801.02 312.81 o
16 4 0 18944.27 19655.17 473.68 o
18 4 0 1274.02 1097.47 473.48 o
20 4 0 49718.58 51426.34 1102.02 o
22 4 0 1243.51 953.26 372.64 o
24 4 0 52995.21 52665.10 1407.61 o
26 4 0 10361.15 9503.73 487.97 o
28 4 0 17103.85 15606.07 744.33 o
30 4 0 4779.69 3669.94 682.95 o
32 4 0 5787.23 5720.41 634.91 o
1 5 0 84914.99 83886.73 1447.04 o
3 5 0 114402.45 112883.63 2901.73 o
5 5 0 53225.72 50524.11 1407.05 o
7 5 0 86301.23 84355.40 1583.46 o
9 5 0 75509.07 73858.83 1368.47 o
11 5 0 41150.95 40808.66 868.89 o
13 5 0 43928.36 43924.96 919.29 o
15 5 0 11782.21 12273.45 427.29 o
17 5 0 3428.61 3688.05 529.91 o
19 5 0 39001.16 39020.57 866.34 o
21 5 0 6840.04 7375.68 363.63 o
23 5 0 82583.83 87997.66 1820.92 o
25 5 0 9574.18 9327.77 443.34 o
27 5 0 51022.94 51158.63 1290.28 o
29 5 0 3396.48 3693.61 524.87 o
31 5 0 26232.29 23135.96 963.24 o
0 6 0 1259.79 1510.37 161.20 o
2 6 0 5499.54 5144.70 225.42 o
4 6 0 5549.11 5311.88 437.40 o
6 6 0 1936.01 1333.99 558.70 o
8 6 0 9305.33 8986.01 705.27 o
10 6 0 10099.05 9745.51 575.49 o
12 6 0 18366.20 17430.73 741.56 o
14 6 0 1739.54 2653.49 297.23 o
16 6 0 5041.35 4978.81 272.22 o
18 6 0 1578.68 1705.13 254.60 o
20 6 0 7027.78 8140.20 377.53 o
22 6 0 590.50 1447.25 435.17 o
24 6 0 2020.58 2738.09 411.72 o
26 6 0 246.45 167.34 438.05 o
28 6 0 354.64 1345.69 457.68 o
30 6 0 179.64 626.74 778.59 o
1 7 0 52705.44 50120.82 1118.07 o
3 7 0 62418.98 57253.11 1671.25 o
5 7 0 28780.63 26924.38 859.64 o
7 7 0 35453.32 35270.03 1101.20 o
9 7 0 40053.44 39315.05 1225.93 o
11 7 0 44440.16 44215.88 1363.12 o
13 7 0 21879.84 21015.54 658.82 o
15 7 0 92335.13 90441.32 1972.16 o
17 7 0 14441.93 14429.84 498.72 o
19 7 0 52005.96 52311.14 1247.08 o
21 7 0 7321.05 7989.39 411.33 o
23 7 0 20394.14 20706.00 672.84 o
25 7 0 4551.78 4614.33 776.11 o
27 7 0 27949.90 29906.91 1368.88 o
0 8 0 19257.17 18166.52 1095.99 o
2 8 0 2239.42 2334.51 311.95 o
4 8 0 7574.51 7066.69 384.28 o
6 8 0 6640.68 6483.34 381.93 o
8 8 0 1692.72 2260.99 432.45 o
10 8 0 571.47 188.72 352.85 o
12 8 0 1627.11 1022.50 399.23 o
14 8 0 122.35 -209.80 448.40 o
16 8 0 441.65 223.84 449.32 o
18 8 0 644.42 1057.50 321.78 o
20 8 0 42.63 -518.17 392.96 o
22 8 0 1072.19 590.61 904.45 o
24 8 0 615.19 475.05 663.95 o
1 9 0 40269.66 37516.22 1420.97 o
3 9 0 34848.53 33721.39 1835.39 o
5 9 0 15057.63 14484.99 1104.72 o
7 9 0 23029.69 21359.22 706.45 o
9 9 0 12231.19 12507.14 693.07 o
11 9 0 31143.09 30020.23 1123.41 o
13 9 0 14185.79 12281.72 775.06 o
15 9 0 42973.81 42069.19 1436.88 o
17 9 0 14636.22 16309.02 936.27 o
19 9 0 26215.88 24956.10 1194.03 o
21 9 0 6705.77 6098.46 837.20 o
0 10 0 22466.54 21011.34 2540.44 o
2 10 0 1329.50 1256.15 332.69 o
4 10 0 18440.56 17997.32 1156.31 o
6 10 0 2261.91 1404.92 397.84 o
8 10 0 9633.06 9383.02 665.93 o
10 10 0 1409.62 1008.63 507.67 o
12 10 0 11045.95 10107.79 692.31 o
14 10 0 1542.98 1099.79 564.46 o
16 10 0 10407.94 8853.12 816.40 o
-37 1 1 25427.35 24854.35 844.63 o
-35 1 1 3216.44 3484.94 459.84 o
-33 1 1 61902.63 62762.41 1383.14 o
-31 1 1 8455.48 8833.53 409.82 o
-29 1 1 82519.98 89293.24 1750.25 o
-27 1 1 3215.95 3473.76 283.02 o
-25 1 1 46917.19 47821.49 1053.32 o
-23 1 1 714.25 1579.93 460.33 o
-21 1 1 35258.14 35602.63 692.71 o
-19 1 1 1990.61 1946.98 487.22 o
-17 1 1 197012.53 191515.98 3395.68 o
-15 1 1 1135.17 1344.08 536.72 o
-13 1 1 242741.73 241524.50 3457.62 o
-11 1 1 22246.17 22384.21 614.02 o
-9 1 1 173357.42 176664.23 2224.97 o
-7 1 1 7552.70 8066.38 225.68 o
-5 1 1 614967.38 609518.88 7635.74 o
3 1 1 214597.55 207073.25 2806.10 o
5 1 1 2851.71 3013.07 250.64 o
7 1 1 60189.55 58204.64 831.99 o
9 1 1 19490.03 18980.02 388.45 o
11 1 1 150417.02 153171.27 2213.42 o
13 1 1 51326.49 47919.70 1225.22 o
15 1 1 114794.66 109778.65 2021.13 o
17 1 1 61891.59 59320.74 1184.26 o
19 1 1 79497.58 81477.17 1422.98 o
21 1 1 54943.09 53925.46 1033.06 o
23 1 1 27999.71 30341.66 779.10 o
25 1 1 33920.23 34263.70 866.35 o
27 1 1 54474.84 56938.78 1240.49 o
29 1 1 30250.97 31066.09 778.60 o
31 1 1 37981.49 37975.64 915.37 o
33 1 1 21065.72 21936.03 719.25 o
35 1 1 12253.18 12087.53 645.91 o
-36 2 1 3388.57 4366.79 514.22 o
-34 2 1 8518.04 8771.59 486.66 o
-32 2 1 3922.92 3638.29 375.75 o
-30 2 1 366.79 782.63 338.72 o
-28 2 1 11995.71 12342.47 480.80 o
-26 2 1 336.17 436.76 249.66 o
-24 2 1 3839.15 3788.67 373.48 o
-22 2 1 6457.41 6660.28 546.46 o
-20 2 1 1288.25 1091.72 744.51 o
-18 2 1 25199.53 24377.95 689.75 o
-16 2 1 2250.38 1950.63 399.55 o
-14 2 1 24542.64 25804.10 727.66 o
-12 2 1 48611.68 51325.84 785.19 o
-10 2 1 21905.88 21042.54 370.51 o
-8 2 1 28389.15 27387.09 454.16 o
-6 2 1 23262.84 22174.52 482.58 o
-4 2 1 2393.70 1591.68 179.10 o
-2 2 1 118250.57 117060.86 2019.00 o
0 2 1 30306.85 31432.74 634.43 o
2 2 1 3199.29 3865.23 222.53 o
4 2 1 172569.44 171495.41 2381.13 o
6 2 1 26675.80 25633.50 456.39 o
8 2 1 29947.93 30452.84 518.78 o
10 2 1 33431.99 33537.77 597.18 o
12 2 1 14377.04 14265.16 343.34 o
14 2 1 39157.44 37840.64 905.30 o
16 2 1 27.85 -43.31 343.96 o
18 2 1 33651.04 32112.73 937.38 o
20 2 1 8580.72 8070.97 586.29 o
22 2 1 34347.48 33110.82 1005.83 o
24 2 1 589.60 306.78 287.53 o
26 2 1 10614.68 10887.54 524.40 o
28 2 1 2682.48 2235.13 430.49 o
30 2 1 6669.10 7147.34 482.93 o
32 2 1 664.82 1375.57 421.34 o
34 2 1 6290.78 6165.23 544.59 o
-35 3 1 4026.30 3598.18 590.37 o
-33 3 1 15783.36 16385.86 649.79 o
-31 3 1 3866.40 4422.84 541.00 o
-29 3 1 27442.82 26355.97 814.16 o
-27 3 1 27.51 -304.77 326.11 o
-25 3 1 63592.10 62089.12 1705.86 o
-23 3 1 1566.97 1161.22 345.91 o
-21 3 1 77118.46 74996.89 1491.03 o
-19 3 1 374.03 -293.06 383.79 o
-17 3 1 47121.39 46280.22 788.29 o
-15 3 1 2856.73 2662.67 223.87 o
-13 3 1 74729.63 74548.09 1092.07 o
-11 3 1 10584.91 10854.00 398.96 o
-9 3 1 245779.06 250872.44 3498.82 o
-7 3 1 316.35 230.19 151.61 o
-5 3 1 376978.03 379504.28 6051.45 o
-3 3 1 5231.03 5158.26 286.09 o
-1 3 1 142333.23 141491.33 2942.46 o
1 3 1 26876.07 25746.26 587.66 o
3 3 1 48613.40 47238.34 970.74 o
5 3 1 66413.51 65616.91 1171.16 o
7 3 1 127710.99 125308.10 1787.49 o
9 3 1 55355.21 54981.26 885.96 o
11 3 1 99884.60 100299.63 1469.88 o
13 3 1 5833.63 4812.11 284.96 o
15 3 1 35272.48 35635.81 688.90 o
17 3 1 7490.26 7450.25 431.15 o
19 3 1 41891.75 41240.76 861.08 o
21 3 1 31687.00 30621.49 783.55 o
23 3 1 56626.55 55225.32 1398.68 o
25 3 1 21524.95 20671.50 854.93 o
27 3 1 29468.40 29247.80 1152.38 o
29 3 1 11036.41 10123.08 570.48 o
31 3 1 7480.85 8114.51 637.98 o
33 3 1 8432.95 7636.73 695.38 o
-34 4 1 2761.75 2221.51 655.32 o
-32 4 1 13531.42 13838.08 719.76 o
-30 4 1 5567.35 4222.43 606.96 o
-28 4 1 30814.92 29561.29 1075.49 o
-26 4 1 19053.58 18395.60 604.13 o
-24 4 1 45269.55 46341.67 1133.87 o
-22 4 1 14763.86 15134.33 446.24 o
-20 4 1 23137.18 23193.53 699.28 o
-18 4 1 14925.78 15579.56 469.90 o
-16 4 1 2163.23 2500.29 325.83 o
-14 4 1 28638.25 29107.84 719.35 o
-12 4 1 8253.70 7669.36 262.73 o
-10 4 1 74799.22 73318.61 1262.83 o
-8 4 1 67949.52 66435.13 1125.88 o
-6 4 1 98982.70 96560.13 1717.21 o
-4 4 1 109897.73 110574.99 2086.11 o
-2 4 1 112866.73 114030.27 2437.54 o
0 4 1 39181.56 39918.71 807.79 o
2 4 1 67637.82 70217.22 1656.68 o
4 4 1 50952.29 52074.54 1122.63 o
6 4 1 113569.84 111109.53 1873.70 o
8 4 1 25776.63 25538.15 566.78 o
10 4 1 46330.62 45325.59 783.36 o
12 4 1 322.79 612.03 347.93 o
14 4 1 20369.57 19848.65 474.17 o
16 4 1 71.21 177.33 396.01 o
18 4 1 44242.60 44867.99 895.76 o
20 4 1 150.51 -12.47 234.33 o
22 4 1 118832.13 120968.82 2653.66 o
24 4 1 104.22 205.99 332.08 o
26 4 1 75297.92 69057.95 2033.01 o
28 4 1 63.72 -248.65 409.47 o
30 4 1 19499.88 17437.37 970.32 o
32 4 1 5.31 670.98 715.41 o
-33 5 1 5639.79 4000.28 737.98 o
-31 5 1 405.25 698.91 528.90 o
-29 5 1 7018.15 6841.45 471.05 o
-27 5 1 1070.71 402.99 425.98 o
-25 5 1 13877.15 15530.76 643.39 o
-23 5 1 583.28 535.40 271.38 o
-21 5 1 23329.85 23018.54 590.53 o
-19 5 1 90.65 703.25 178.39 o
-17 5 1 25680.25 26083.66 613.78 o
-15 5 1 2167.74 2892.39 307.95 o
-13 5 1 36144.81 37228.42 909.33 o
-11 5 1 6045.85 6115.17 386.74 o
-9 5 1 35882.48 34831.26 876.47 o
-7 5 1 8039.87 8200.52 296.38 o
-5 5 1 14294.87 14566.16 612.24 o
-3 5 1 41213.61 40393.02 921.95 o
-1 5 1 9328.76 9355.66 439.63 o
1 5 1 1071.47 1085.40 430.71 o
3 5 1 25429.53 24348.42 627.99 o
5 5 1 753.06 588.85 210.58 o
7 5 1 55126.80 53309.13 1170.10 o
9 5 1 10526.80 9723.87 433.08 o
11 5 1 13719.85 13448.37 502.93 o
13 5 1 18192.97 18461.97 491.15 o
15 5 1 13912.85 13957.62 548.09 o
17 5 1 2100.98 2489.85 213.95 o
19 5 1 9861.85 9160.84 363.19 o
21 5 1 4123.17 3740.79 284.07 o
23 5 1 7248.52 7208.45 418.97 o
25 5 1 6925.84 7222.35 466.12 o
27 5 1 795.63 1090.61 441.13 o
29 5 1 3394.02 3628.28 659.85 o
31 5 1 1800.14 1507.04 740.16 o
-30 6 1 12014.06 11236.64 831.36 o
-28 6 1 18057.10 18805.11 757.82 o
-26 6 1 13443.25 14721.26 591.61 o
-24 6 1 17914.62 18383.77 600.08 o
-22 6 1 9261.65 10012.70 520.89 o
-20 6 1 40419.81 39934.02 1001.76 o
-18 6 1 32492.87 31730.70 794.97 o
-16 6 1 52502.95 55277.16 1259.99 o
-14 6 1 96275.89 99214.89 1851.43 o
-12 6 1 19926.91 19696.90 648.79 o
-10 6 1 118635.01 118441.99 2188.60 o
-8 6 1 26690.42 27475.12 721.39 o
-6 6 1 94101.86 92353.67 2051.48 o
-4 6 1 47179.09 45490.38 1168.87 o
-2 6 1 85334.16 80730.70 1484.71 o
0 6 1 25427.40 23393.00 564.56 o
2 6 1 90477.53 86421.73 1691.15 o
4 6 1 30127.90 28979.79 1186.20 o
6 6 1 86134.03 85226.00 1965.06 o
8 6 1 29381.27 29009.40 827.38 o
10 6 1 80030.00 75929.96 1720.89 o
12 6 1 9021.57 8471.84 377.27 o
14 6 1 87413.63 83410.85 1841.83 o
16 6 1 157.36 -192.98 209.15 o
18 6 1 93889.34 96628.85 2120.38 o
20 6 1 31.51 233.80 307.58 o
22 6 1 51247.29 55246.71 1402.43 o
24 6 1 80.57 500.11 362.59 o
26 6 1 30472.37 32133.92 1111.19 o
28 6 1 1151.50 1211.20 511.35 o
-29 7 1 767.60 679.45 962.97 o
-27 7 1 38.35 456.23 595.36 o
-25 7 1 1375.56 1635.51 516.62 o
-23 7 1 930.11 1262.49 341.00 o
-21 7 1 1664.58 1948.69 334.27 o
-19 7 1 4380.04 4509.63 335.84 o
-17 7 1 523.03 170.84 257.70 o
-15 7 1 1349.28 997.80 243.37 o
-13 7 1 822.02 456.28 239.44 o
-11 7 1 13496.60 12266.38 455.95 o
-9 7 1 1043.38 1459.23 419.29 o
-7 7 1 3010.16 2626.68 340.56 o
-5 7 1 369.56 412.16 306.06 o
-3 7 1 1871.45 1453.06 467.71 o
-1 7 1 653.79 940.91 258.73 o
1 7 1 6695.34 6263.95 466.66 o
3 7 1 5464.08 5111.44 1020.87 o
5 7 1 3029.95 3644.16 359.32 o
7 7 1 1017.39 685.28 420.79 o
9 7 1 345.91 1026.00 468.22 o
11 7 1 3875.80 3629.00 463.52 o
13 7 1 1.38 929.56 339.97 o
15 7 1 600.50 153.10 605.27 o
17 7 1 2266.84 2218.40 505.38 o
19 7 1 6593.62 6418.42 371.76 o
21 7 1 2817.20 2541.95 395.82 o
23 7 1 927.04 1483.62 480.81 o
25 7 1 80.57 705.50 500.71 o
27 7 1 1140.01 1443.98 918.20 o
-26 8 1 15140.93 16722.55 1015.32 o
-24 8 1 13843.31 14292.47 783.80 o
-22 8 1 18406.09 19633.34 650.55 o
-20 8 1 14484.02 14048.30 552.40 o
-18 8 1 38297.91 37535.91 1278.30 o
-16 8 1 28524.09 28772.90 900.94 o
-14 8 1 58820.45 58669.04 1790.44 o
-12 8 1 29876.81 28750.10 986.78 o
-10 8 1 20680.93 20365.51 768.95 o
-8 8 1 27725.23 25665.66 768.92 o
-6 8 1 23475.30 22267.00 892.50 o
-4 8 1 27400.30 24915.76 650.70 o
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