#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/40/2204089.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_2204089_Fobs
loop_
_publ_author_name
'Oshin, Kayode'
'Landis, Arthur M.'
'Smucker, Bradley W.'
'Eichhorn, David M.'
'Rillema, D. Paul'
_publ_section_title
;
 <i>fac</i>-Bipyridyltricarbonyl(pyridine)rhenium(I)
 trifluoromethanesulfonate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1126
_journal_page_last               m1127
_journal_volume                  60
_journal_year                    2004
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   12.1782
_cell_length_b                   14.4144
_cell_length_c                   23.3566
_exptl_crystal_F_000             2512.00
_reflns_d_resolution_high        0.8419
_[local]_cod_data_source_file    tk6168Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' test in Pbca'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            709.92
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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 503980.31 480191.97 3616.81 o
4 0 0 100363.13 95484.17 1787.88 o
6 0 0 166364.64 161389.33 2785.48 o
8 0 0 77244.81 76829.48 1568.24 o
10 0 0 78628.97 79678.60 1693.45 o
12 0 0 31174.45 32703.18 1248.02 o
14 0 0 11259.32 12123.08 1137.18 o
2 1 0 332.70 -55.42 831.33 o
4 1 0 39097.08 39236.84 810.81 o
6 1 0 52978.21 51846.40 999.65 o
8 1 0 33986.59 31395.63 921.65 o
10 1 0 78895.88 77638.23 1461.50 o
12 1 0 53018.99 54050.98 1467.66 o
14 1 0 58658.28 60389.63 1759.14 o
0 2 0 167056.78 163140.27 1943.88 o
2 2 0 221710.77 215362.31 2826.53 o
4 2 0 79916.33 80984.09 1693.45 o
6 2 0 43656.21 41570.73 884.70 o
8 2 0 65646.37 63614.38 1260.34 o
10 2 0 37696.27 37964.18 1137.18 o
12 2 0 10068.55 11074.17 950.39 o
14 2 0 2407.39 1309.61 927.81 o
2 3 0 523.17 -870.33 1248.02 o
4 3 0 8353.62 8890.13 433.11 o
6 3 0 9659.63 9224.71 527.54 o
8 3 0 13156.62 12810.73 755.38 o
10 3 0 7040.23 7808.37 816.96 o
12 3 0 2674.28 2083.46 808.75 o
14 3 0 1396.31 2077.30 915.49 o
0 4 0 862.69 -621.96 1348.61 o
2 4 0 6092.81 6014.33 449.54 o
4 4 0 38946.75 37806.12 741.01 o
6 4 0 12629.44 11353.33 576.80 o
8 4 0 6101.30 6049.23 689.70 o
10 4 0 1414.69 -484.43 1876.14 o
12 4 0 3253.06 -1229.55 2701.32 o
14 4 0 110.10 -763.59 2830.64 o
2 5 0 49.99 363.32 1176.18 o
4 5 0 603.04 -1356.82 1356.82 o
6 5 0 9084.61 9955.46 632.22 o
8 5 0 34350.22 33097.29 997.60 o
10 5 0 36464.36 35648.77 1149.50 o
12 5 0 25155.50 22922.19 1206.97 o
0 6 0 152515.92 147911.48 2376.99 o
2 6 0 118034.82 115951.37 2249.73 o
4 6 0 120378.48 114896.29 2498.10 o
6 6 0 95116.91 93002.48 1664.72 o
8 6 0 148307.95 141102.77 2916.85 o
10 6 0 40150.85 39854.69 1211.08 o
12 6 0 15093.58 16571.23 1069.44 o
2 7 0 12836.50 13087.84 578.85 o
4 7 0 14879.03 15579.79 656.86 o
6 7 0 44868.04 44356.20 1038.65 o
8 7 0 22141.55 22452.13 966.81 o
10 7 0 42985.28 41293.61 1330.13 o
12 7 0 28660.79 27403.18 1311.66 o
0 8 0 113721.85 106170.38 2042.41 o
2 8 0 45915.61 43196.44 845.70 o
4 8 0 58142.02 58357.48 1338.34 o
6 8 0 58088.87 55567.90 1213.13 o
8 8 0 9463.95 9103.60 862.12 o
10 8 0 48695.47 51086.91 1432.77 o
12 8 0 18055.29 17634.51 1165.92 o
2 9 0 5820.35 6149.81 646.59 o
4 9 0 1843.77 933.97 1993.15 o
6 9 0 194.08 414.64 2077.30 o
8 9 0 7548.15 6901.08 841.60 o
10 9 0 10811.67 11006.43 999.65 o
12 9 0 1273.14 1677.03 882.65 o
0 10 0 13349.71 13463.48 829.28 o
2 10 0 12349.68 12835.36 821.07 o
4 10 0 5575.00 5523.74 782.07 o
6 10 0 345.20 283.27 769.75 o
8 10 0 409.84 -223.74 771.80 o
10 10 0 813.91 424.90 2233.31 o
2 11 0 11705.38 11554.49 901.12 o
4 11 0 12130.40 12890.78 913.44 o
6 11 0 7650.34 7791.94 862.12 o
8 11 0 11637.25 12831.26 977.07 o
10 11 0 12822.68 13666.69 1094.07 o
0 12 0 81972.81 78171.93 1533.35 o
2 12 0 50330.70 53301.75 1356.82 o
4 12 0 36003.20 34255.00 1186.44 o
6 12 0 58039.89 60315.73 1459.45 o
8 12 0 39754.12 41178.66 1377.34 o
10 12 0 19286.16 21142.53 1258.29 o
2 13 0 1460.20 810.81 2309.26 o
4 13 0 7274.87 8159.37 872.39 o
6 13 0 18111.10 15723.47 1118.71 o
8 13 0 18658.56 18451.47 1135.13 o
0 14 0 35712.37 34351.48 1256.24 o
2 14 0 48756.06 50095.47 1410.19 o
4 14 0 37665.25 35266.96 1346.55 o
6 14 0 28677.98 28511.62 1287.03 o
8 14 0 24167.47 24675.18 1276.76 o
2 15 0 2205.42 2050.62 933.97 o
4 15 0 75.28 -2210.73 2563.79 o
6 15 0 1072.58 2602.79 897.02 o
0 16 0 153.26 -1233.66 2713.63 o
2 16 0 1142.58 853.91 2894.27 o
4 16 0 1329.59 -3111.85 3111.85 o
1 1 1 23.13 -613.75 613.75 o
2 1 1 2950.95 3095.43 285.32 o
3 1 1 37019.17 36227.62 714.33 o
4 1 1 317.15 0.00 1096.13 o
5 1 1 1756.08 1666.77 385.90 o
6 1 1 3742.52 4214.14 453.64 o
7 1 1 2317.07 2520.68 461.85 o
8 1 1 1849.73 2216.89 570.64 o
9 1 1 933.07 0.00 650.70 o
10 1 1 14047.34 15598.26 868.28 o
11 1 1 2244.37 521.38 2112.20 o
12 1 1 9376.30 8961.97 931.91 o
13 1 1 4548.13 4304.45 948.33 o
14 1 1 10646.69 11605.81 1094.07 o
0 2 1 205957.80 203216.64 2239.47 o
1 2 1 85519.20 84334.05 1625.72 o
2 2 1 129032.24 130822.98 2282.57 o
3 2 1 109265.57 105846.06 1713.98 o
4 2 1 123470.50 127930.77 2044.46 o
5 2 1 31733.28 31397.68 626.07 o
6 2 1 70749.11 71979.02 1408.13 o
7 2 1 44324.84 43233.39 899.07 o
8 2 1 41999.78 40250.86 981.18 o
9 2 1 14412.50 15466.89 816.96 o
10 2 1 18749.41 17938.30 929.86 o
11 2 1 3545.03 4012.97 765.65 o
12 2 1 8996.65 8136.79 905.23 o
13 2 1 6043.24 5622.27 927.81 o
14 2 1 9752.49 9101.55 1061.23 o
1 3 1 7.33 702.01 346.90 o
2 3 1 4194.44 4378.35 412.59 o
3 3 1 236.75 -151.90 1163.87 o
4 3 1 16109.66 16482.96 494.69 o
5 3 1 12026.05 12301.67 496.75 o
6 3 1 52886.89 53697.91 1053.02 o
7 3 1 31569.14 34261.16 847.75 o
8 3 1 40178.61 40521.81 981.18 o
9 3 1 8243.38 10105.31 753.33 o
10 3 1 45920.80 42956.28 1225.45 o
11 3 1 22562.84 21766.54 1044.81 o
12 3 1 33877.31 32502.02 1252.13 o
13 3 1 15084.14 17310.19 1098.18 o
14 3 1 28286.46 30338.50 1352.71 o
0 4 1 146078.53 148679.17 2830.64 o
1 4 1 52378.69 49945.63 972.97 o
2 4 1 39604.91 39971.69 765.65 o
3 4 1 51053.52 49054.77 1034.55 o
4 4 1 112810.29 108173.79 2097.83 o
5 4 1 105526.87 101541.60 2245.62 o
6 4 1 134842.95 139029.56 2806.00 o
7 4 1 63259.52 60956.16 1248.02 o
8 4 1 48054.88 47767.75 1094.07 o
9 4 1 20563.86 19925.29 933.97 o
10 4 1 22213.75 20288.62 1014.02 o
11 4 1 7701.83 8684.86 833.39 o
12 4 1 10461.95 10733.42 966.81 o
13 4 1 3645.57 4846.36 901.12 o
14 4 1 9229.03 9360.19 1032.49 o
1 5 1 2326.37 2676.68 406.43 o
2 5 1 3445.06 2294.89 439.27 o
3 5 1 6759.44 6999.61 465.96 o
4 5 1 917.48 340.74 439.27 o
5 5 1 2323.89 2812.16 459.80 o
6 5 1 8684.40 7722.15 630.17 o
7 5 1 3948.14 3973.97 611.70 o
8 5 1 10077.97 10349.57 767.70 o
9 5 1 12346.35 12270.88 855.96 o
10 5 1 18250.97 17583.19 933.97 o
11 5 1 17371.73 17293.77 993.49 o
12 5 1 3864.86 3842.60 882.65 o
13 5 1 8410.90 9220.60 1001.70 o
0 6 1 12362.56 13346.48 523.43 o
1 6 1 7555.28 7362.94 465.96 o
2 6 1 65.42 492.64 1258.29 o
3 6 1 22677.07 23199.30 603.49 o
4 6 1 3983.17 4688.30 482.38 o
5 6 1 1593.55 1660.61 470.06 o
6 6 1 5614.87 6387.92 591.17 o
7 6 1 1525.86 2452.94 624.01 o
8 6 1 538.88 -685.59 1872.04 o
9 6 1 2031.02 921.65 2023.94 o
10 6 1 1053.46 1906.93 714.33 o
11 6 1 2341.66 1605.19 798.49 o
12 6 1 117.67 855.96 2440.63 o
13 6 1 2870.62 -2830.64 2830.64 o
1 7 1 10544.17 11878.82 543.96 o
2 7 1 5730.49 6697.87 490.59 o
3 7 1 732.32 426.96 1356.82 o
4 7 1 2101.03 96.48 1488.19 o
5 7 1 18.16 -422.85 1545.66 o
6 7 1 4946.37 6018.44 663.01 o
7 7 1 635.61 441.32 650.70 o
8 7 1 3214.69 3372.54 738.96 o
9 7 1 173.75 644.54 1962.36 o
10 7 1 5441.13 5291.79 812.86 o
11 7 1 529.26 0.00 2184.04 o
12 7 1 6376.12 -888.81 2686.95 o
13 7 1 548.05 -1475.87 2693.11 o
0 8 1 121221.23 123061.83 2629.47 o
1 8 1 14856.29 14280.44 624.01 o
2 8 1 73996.48 71137.42 1375.29 o
3 8 1 3258.25 3019.48 576.80 o
4 8 1 83418.91 84793.85 1740.67 o
5 8 1 17132.71 16626.65 827.23 o
6 8 1 64823.77 62633.20 1237.76 o
7 8 1 3702.20 3528.54 743.07 o
8 8 1 29975.93 28864.68 1063.28 o
9 8 1 187.42 -2223.04 2223.04 o
10 8 1 10627.14 12508.99 940.12 o
11 8 1 3325.92 4269.56 874.44 o
12 8 1 9365.47 10006.78 1034.55 o
1 9 1 3771.74 3561.39 650.70 o
2 9 1 12255.65 11398.49 730.75 o
3 9 1 507.19 609.64 607.59 o
4 9 1 12752.13 13227.42 798.49 o
5 9 1 10767.80 10517.89 800.54 o
6 9 1 7490.58 8818.28 802.59 o
7 9 1 4007.40 3737.92 757.44 o
8 9 1 17781.94 17769.99 968.86 o
9 9 1 10144.40 10043.73 880.60 o
10 9 1 36813.54 37972.39 1307.55 o
11 9 1 2379.61 3015.38 925.76 o
12 9 1 32740.26 31711.74 1418.40 o
0 10 1 100417.78 97222.79 2017.78 o
1 10 1 26248.23 25243.77 905.23 o
2 10 1 117716.83 114711.55 2204.57 o
3 10 1 21267.84 22207.87 936.02 o
4 10 1 106382.05 104390.71 2208.68 o
5 10 1 13335.33 12952.36 860.07 o
6 10 1 54850.34 55130.68 1311.66 o
7 10 1 5019.06 4320.88 782.07 o
8 10 1 30075.68 30960.46 1172.08 o
9 10 1 5428.31 5540.16 880.60 o
10 10 1 19620.56 18047.10 1135.13 o
11 10 1 2772.28 1153.60 2982.53 o
1 11 1 982.41 486.48 753.33 o
2 11 1 14250.34 13796.01 938.07 o
3 11 1 33.92 938.07 2130.67 o
4 11 1 5010.75 -283.27 2413.94 o
5 11 1 660.14 866.23 757.44 o
6 11 1 11051.57 11341.02 878.54 o
7 11 1 4854.56 5020.84 819.02 o
8 11 1 7315.93 7490.20 907.28 o
9 11 1 5805.13 5470.37 931.91 o
10 11 1 18356.87 18987.22 1182.34 o
11 11 1 3123.59 486.48 2551.47 o
0 12 1 16626.37 17000.23 983.23 o
1 12 1 324.76 507.01 814.91 o
2 12 1 9179.74 9101.55 897.02 o
3 12 1 1392.62 1533.35 792.33 o
4 12 1 15720.78 15425.83 925.76 o
5 12 1 4211.33 4261.35 835.44 o
6 12 1 9226.98 8902.44 868.28 o
7 12 1 2052.84 730.75 2438.57 o
8 12 1 4667.89 5322.58 882.65 o
9 12 1 41.60 2551.47 808.75 o
10 12 1 2928.54 3795.39 915.49 o
1 13 1 537.26 312.01 2138.88 o
2 13 1 1.20 -1451.24 2286.68 o
3 13 1 212.76 812.86 2249.73 o
4 13 1 1075.60 755.38 814.91 o
5 13 1 247.89 -2455.00 2455.00 o
6 13 1 1289.75 -2089.62 2469.36 o
7 13 1 200.69 -404.38 2407.78 o
8 13 1 1336.03 1077.65 2631.53 o
9 13 1 470.54 -291.48 890.86 o
0 14 1 6177.84 5482.69 936.02 o
1 14 1 1790.24 2584.31 837.49 o
2 14 1 16509.82 14155.23 1098.18 o
3 14 1 7984.51 7853.52 966.81 o
4 14 1 28213.55 29443.54 1180.29 o
5 14 1 7793.74 8181.95 991.44 o
6 14 1 18081.84 19102.17 1120.76 o
7 14 1 5538.79 4901.78 983.23 o
8 14 1 13868.04 14288.65 1126.92 o
1 15 1 16.53 -2773.16 2773.16 o
2 15 1 674.19 730.75 931.91 o
3 15 1 31.16 -1594.93 2613.05 o
4 15 1 3227.93 997.60 2762.90 o
5 15 1 2077.52 1248.02 2598.68 o
6 15 1 10067.52 9181.60 1096.13 o
0 16 1 41328.39 42149.58 1453.29 o
1 16 1 15541.92 13798.07 1180.29 o
2 16 1 38593.86 41958.68 1445.08 o
3 16 1 6385.57 6747.13 1053.02 o
4 16 1 44348.34 45838.23 1512.82 o
5 16 1 13651.75 15532.57 1120.76 o
1 17 1 82.79 -1362.97 2668.47 o
0 0 2 59123.89 61136.80 993.49 o
1 0 2 201813.53 191354.25 1911.04 o
2 0 2 57204.04 57809.42 1061.23 o
3 0 2 44345.57 48471.81 991.44 o
4 0 2 16055.64 15672.15 463.90 o
5 0 2 73572.08 76030.99 1486.13 o
6 0 2 19379.45 20364.57 589.12 o
7 0 2 93927.45 94240.25 1711.93 o
8 0 2 16906.28 16023.16 777.96 o
9 0 2 28914.49 28922.15 979.12 o
10 0 2 5449.78 6439.23 751.28 o
11 0 2 23427.33 24071.69 1059.18 o
12 0 2 1077.13 0.00 2239.47 o
13 0 2 16883.10 17189.08 1106.39 o
14 0 2 10186.32 11611.97 1036.60 o
1 1 2 2637.03 2106.04 229.90 o
2 1 2 1986.70 1420.45 297.64 o
3 1 2 40156.75 42420.53 825.17 o
4 1 2 21831.38 22530.13 513.17 o
5 1 2 28931.53 31631.69 663.01 o
6 1 2 10070.14 10760.11 504.96 o
7 1 2 20431.16 19358.75 644.54 o
8 1 2 10825.78 11162.43 687.65 o
9 1 2 17033.49 16723.12 851.86 o
10 1 2 5068.67 4023.24 777.96 o
11 1 2 25304.75 27370.34 1075.60 o
12 1 2 4524.94 4770.41 827.23 o
13 1 2 21620.66 21255.43 1145.39 o
14 1 2 6378.97 6361.23 1011.97 o
0 2 2 2131.07 2159.41 277.11 o
1 2 2 2741.16 2270.26 285.32 o
2 2 2 306.90 -968.86 968.86 o
3 2 2 102745.91 102405.78 1693.45 o
4 2 2 187.41 279.16 1040.71 o
5 2 2 39354.71 41014.45 814.91 o
6 2 2 153.53 332.53 1239.81 o
7 2 2 8840.47 8658.17 546.01 o
8 2 2 6455.49 5646.90 642.49 o
9 2 2 8622.25 8715.65 734.86 o
10 2 2 5944.33 4710.88 808.75 o
11 2 2 1226.24 -1391.71 1888.46 o
12 2 2 326.95 1046.86 792.33 o
13 2 2 5022.25 3910.34 921.65 o
14 2 2 729.89 1065.34 855.96 o
1 3 2 28651.95 30166.08 591.17 o
2 3 2 5128.66 6006.12 408.48 o
3 3 2 8575.12 8941.44 439.27 o
4 3 2 1141.23 1067.39 371.53 o
5 3 2 18709.17 19958.14 556.27 o
6 3 2 10.36 -872.39 1270.60 o
7 3 2 686.45 1122.81 502.90 o
8 3 2 2366.26 3544.97 585.01 o
9 3 2 155.78 -509.06 644.54 o
10 3 2 158.52 482.38 708.17 o
11 3 2 61.79 131.37 671.22 o
12 3 2 48.25 -1576.45 2397.52 o
13 3 2 272.29 -843.65 843.65 o
14 3 2 25.92 490.59 2116.31 o
0 4 2 7060.01 7847.37 468.01 o
1 4 2 54780.30 51634.98 972.97 o
2 4 2 13468.16 13020.10 478.27 o
3 4 2 5993.21 5515.53 420.80 o
4 4 2 6935.59 6283.23 435.17 o
5 4 2 26258.88 24611.54 624.01 o
6 4 2 9930.01 9308.87 546.01 o
7 4 2 25997.43 24896.87 798.49 o
8 4 2 6918.91 6338.65 691.75 o
9 4 2 34167.21 32364.49 1065.34 o
10 4 2 9022.77 9156.97 827.23 o
11 4 2 12425.51 10909.96 917.54 o
12 4 2 715.23 1305.50 806.70 o
13 4 2 879.00 3629.13 812.86 o
14 4 2 257.24 749.23 2485.79 o
1 5 2 3685.91 3733.81 416.69 o
2 5 2 8580.36 10589.74 451.59 o
3 5 2 12320.24 13038.58 500.85 o
4 5 2 12185.38 12683.46 529.59 o
5 5 2 28937.64 29150.00 716.38 o
6 5 2 23309.65 23472.31 749.23 o
7 5 2 41061.51 41595.36 985.28 o
8 5 2 19954.29 18619.79 864.18 o
9 5 2 25515.94 24903.02 970.91 o
10 5 2 13953.22 12650.62 868.28 o
11 5 2 33632.64 31962.17 1174.13 o
12 5 2 4139.10 4534.35 868.28 o
13 5 2 24306.60 24344.70 1213.13 o
0 6 2 82826.95 81784.63 1555.93 o
1 6 2 232669.81 215770.80 3994.50 o
2 6 2 56121.23 57944.89 1194.66 o
3 6 2 108768.13 110462.52 2298.99 o
4 6 2 50847.04 49923.05 1038.65 o
5 6 2 74738.20 73658.10 1379.40 o
6 6 2 40985.88 38797.56 942.18 o
7 6 2 135161.42 131494.20 2668.47 o
8 6 2 18748.07 18654.69 866.23 o
9 6 2 66947.15 66299.27 1477.92 o
10 6 2 15779.10 14963.98 925.76 o
11 6 2 18439.37 19083.70 1048.92 o
12 6 2 3936.50 3719.44 841.60 o
13 6 2 9085.90 9971.88 981.18 o
1 7 2 128.67 211.43 447.48 o
2 7 2 324.12 562.43 1381.45 o
3 7 2 7046.01 7204.88 558.33 o
4 7 2 1286.13 1172.08 476.22 o
5 7 2 10226.29 11051.59 683.54 o
6 7 2 12596.66 11708.44 749.23 o
7 7 2 13821.61 13340.32 784.12 o
8 7 2 7962.38 8303.06 753.33 o
9 7 2 25738.78 24318.01 1003.76 o
10 7 2 11627.27 11279.44 888.81 o
11 7 2 38746.85 39544.73 1326.03 o
12 7 2 4971.94 5312.32 948.33 o
13 7 2 35096.83 36644.31 1477.92 o
0 8 2 64102.60 65318.09 1293.18 o
1 8 2 115010.17 113555.91 2064.99 o
2 8 2 24819.62 25221.19 728.70 o
3 8 2 59079.80 56904.19 1024.28 o
4 8 2 25567.19 24917.39 847.75 o
5 8 2 38380.02 39454.42 1011.97 o
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