#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/49/2204956.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_2204956_Fobs
loop_
_publ_author_name
'Chen, Yan-Dan'
'Zhang, Li-Yi'
'Chen, Zhong-Ning'
_publ_section_title
;
 (Acetonitrile)(2,2'-bipyridine)tricarbonylrhenium(I) perchlorate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m121
_journal_page_last               m122
_journal_volume                  61
_journal_year                    2005
_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                 119.572
_cell_angle_gamma                90.000
_cell_length_a                   33.7450
_cell_length_b                   6.3132
_cell_length_c                   18.7927
_exptl_crystal_F_000             2160.00
_reflns_d_resolution_high        0.7699
_[local]_cod_data_source_file    rz6027Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' c1 in C2/c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            656.59
_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 24612.24 27344.60 351.95 o
10 0 0 259.03 751.88 51.26 o
12 0 0 85719.08 94627.46 935.40 o
14 0 0 152143.67 167752.03 2136.41 o
16 0 0 136092.75 148321.52 2699.98 o
18 0 0 1604.06 2296.34 112.32 o
20 0 0 183585.02 202674.50 5077.45 o
22 0 0 78496.16 79363.70 3486.63 o
24 0 0 3440.77 3126.29 304.05 o
26 0 0 3677.09 3659.65 340.96 o
28 0 0 75377.55 82195.31 2866.08 o
30 0 0 39242.83 40601.21 1578.83 o
32 0 0 6313.12 6678.44 564.73 o
34 0 0 34859.34 34493.50 1663.73 o
36 0 0 38030.50 39160.79 1724.17 o
38 0 0 26470.70 29133.68 1293.70 o
3 1 0 1636.92 1943.88 48.08 o
5 1 0 21275.94 21508.68 526.93 o
7 1 0 221442.95 218255.72 2461.92 o
9 1 0 250792.14 255166.39 4479.49 o
11 1 0 690.66 788.10 127.95 o
13 1 0 130571.26 135283.92 2528.45 o
15 1 0 111349.05 114720.16 2683.34 o
17 1 0 49845.54 53729.11 650.89 o
19 1 0 45958.85 45568.42 921.42 o
21 1 0 199183.19 211182.14 3197.91 o
23 1 0 11551.83 11952.96 214.18 o
25 1 0 233.74 298.25 144.63 o
27 1 0 27581.19 28878.65 669.97 o
29 1 0 119204.50 128439.72 2635.16 o
33 1 0 20156.10 19545.22 797.53 o
35 1 0 33730.96 34308.84 1245.37 o
37 1 0 27939.13 29867.03 925.54 o
0 2 0 127350.04 113640.23 950.35 o
2 2 0 3091.88 2790.20 81.71 o
4 2 0 51466.12 49923.72 744.95 o
6 2 0 69862.10 65347.88 1052.65 o
8 2 0 193938.55 188315.91 4213.21 o
10 2 0 22897.56 23155.62 409.34 o
12 2 0 46682.38 46662.89 480.17 o
14 2 0 52360.47 50675.95 465.26 o
16 2 0 51720.90 51797.04 535.88 o
18 2 0 1055.99 956.68 107.88 o
20 2 0 74486.42 75632.36 1249.75 o
22 2 0 58763.15 56202.83 1091.21 o
24 2 0 3152.67 2828.17 244.26 o
26 2 0 4743.92 4508.17 396.11 o
28 2 0 77990.83 76750.90 2794.56 o
30 2 0 41704.04 39243.11 1130.76 o
32 2 0 1310.78 1190.59 330.31 o
34 2 0 11144.31 9644.85 462.45 o
36 2 0 24196.59 24043.24 794.31 o
1 3 0 45772.37 41579.80 777.01 o
3 3 0 4310.51 3935.69 122.31 o
5 3 0 1514.32 1374.43 82.80 o
7 3 0 25384.82 24924.63 357.24 o
9 3 0 9709.09 9666.68 263.28 o
11 3 0 16242.58 17518.62 254.49 o
13 3 0 30905.80 31569.40 396.35 o
15 3 0 23432.79 23388.52 395.46 o
17 3 0 7785.72 7571.35 204.19 o
19 3 0 14143.31 13632.85 281.37 o
21 3 0 37620.43 36013.63 617.82 o
23 3 0 3257.71 2903.72 149.60 o
25 3 0 330.56 181.49 90.97 o
27 3 0 4584.82 3996.41 524.91 o
29 3 0 21870.87 19421.48 652.76 o
31 3 0 84.41 23.73 70.22 o
33 3 0 3106.38 2408.81 259.04 o
35 3 0 6246.70 5840.48 340.29 o
0 4 0 22064.43 20622.89 1545.61 o
2 4 0 653.56 945.97 100.83 o
4 4 0 750.32 892.55 91.67 o
6 4 0 388.20 834.37 91.63 o
8 4 0 1793.63 1821.63 119.15 o
10 4 0 2343.34 2515.16 136.17 o
12 4 0 5401.88 5532.45 189.11 o
14 4 0 748.19 835.30 111.35 o
16 4 0 2123.73 2205.21 129.92 o
18 4 0 103.42 276.62 63.06 o
20 4 0 5110.47 4911.44 187.81 o
22 4 0 405.34 381.39 72.59 o
24 4 0 23.44 95.16 48.76 o
26 4 0 465.31 410.34 133.90 o
28 4 0 76.00 153.70 142.56 o
30 4 0 15.06 -2.75 91.21 o
32 4 0 483.38 281.48 100.23 o
1 5 0 11112.97 10225.34 354.79 o
3 5 0 42.94 177.14 81.93 o
5 5 0 1084.61 1370.00 140.70 o
7 5 0 9651.10 9227.66 292.91 o
9 5 0 235.67 335.70 96.10 o
11 5 0 806.87 978.03 107.27 o
13 5 0 2970.09 2926.57 171.05 o
15 5 0 20105.92 20600.30 460.40 o
17 5 0 65.31 107.48 64.72 o
19 5 0 2511.59 2657.08 157.00 o
21 5 0 2871.25 3120.22 183.14 o
23 5 0 4463.04 4541.70 211.90 o
25 5 0 171.16 104.95 71.98 o
27 5 0 1349.75 1234.43 188.63 o
29 5 0 2139.61 1809.23 372.50 o
0 6 0 56123.78 58346.25 1832.59 o
2 6 0 8192.26 8126.76 343.47 o
4 6 0 5220.70 4880.41 213.92 o
6 6 0 22852.40 22998.35 527.48 o
8 6 0 11890.83 11284.78 372.53 o
10 6 0 1439.34 1463.23 141.88 o
12 6 0 4388.60 4184.21 220.25 o
14 6 0 37564.15 39430.89 1528.33 o
16 6 0 12082.58 12333.72 404.76 o
18 6 0 18.97 148.44 80.81 o
20 6 0 17821.76 18296.78 416.45 o
22 6 0 16079.13 16364.67 581.34 o
24 6 0 2644.87 2542.68 205.46 o
1 7 0 35630.61 37361.32 1131.99 o
3 7 0 598.25 838.32 263.91 o
5 7 0 6364.01 6731.78 337.01 o
7 7 0 46263.48 48946.81 1306.64 o
9 7 0 23129.12 24295.19 880.17 o
11 7 0 3812.82 3548.61 223.47 o
13 7 0 28089.42 30599.19 804.32 o
15 7 0 32632.48 36145.89 1354.73 o
17 7 0 5832.91 5895.60 320.32 o
19 7 0 9018.86 9583.83 398.28 o
0 8 0 49117.36 53500.40 1916.10 o
2 8 0 13536.25 14837.54 712.87 o
4 8 0 3659.14 3571.58 369.32 o
6 8 0 29663.78 33219.45 1017.92 o
8 8 0 32981.40 38878.13 1548.84 o
-37 1 1 5259.02 5006.56 382.05 o
-35 1 1 6390.18 6057.89 408.58 o
-33 1 1 2739.72 2576.01 552.27 o
-31 1 1 1332.81 1119.77 332.42 o
-29 1 1 3725.74 3465.44 260.97 o
-27 1 1 3783.83 3711.46 320.04 o
-25 1 1 9040.89 8434.71 446.94 o
-23 1 1 9380.05 8804.24 326.04 o
-21 1 1 36243.84 35343.19 714.36 o
-19 1 1 3744.86 3822.69 189.86 o
-17 1 1 5120.78 5377.64 120.38 o
-15 1 1 1957.08 1726.26 72.44 o
-13 1 1 45762.74 46638.71 1002.84 o
-11 1 1 96596.23 100123.55 1225.86 o
-9 1 1 6470.32 6601.45 230.80 o
-7 1 1 560.59 986.32 51.61 o
-5 1 1 104492.55 97726.28 4254.82 o
-3 1 1 1232.93 1644.52 54.09 o
-1 1 1 42320.79 39843.65 392.37 o
1 1 1 22266.23 21839.10 324.97 o
3 1 1 43417.63 40522.31 892.76 o
5 1 1 2614.26 3096.83 83.38 o
7 1 1 57300.63 57466.27 522.92 o
9 1 1 22612.28 23639.40 507.11 o
11 1 1 1032.34 1267.49 59.28 o
13 1 1 10671.03 10149.62 233.35 o
15 1 1 29298.53 30343.10 447.51 o
17 1 1 291.39 509.82 104.89 o
19 1 1 12156.42 12459.45 208.70 o
21 1 1 44718.30 45534.91 1334.41 o
23 1 1 17225.52 16971.13 352.63 o
25 1 1 2184.17 2336.84 423.78 o
27 1 1 343.60 459.56 185.13 o
29 1 1 6731.51 6745.78 366.85 o
31 1 1 392.59 260.98 144.22 o
33 1 1 1579.05 1440.31 236.53 o
35 1 1 5307.29 5322.92 441.54 o
-36 2 1 16902.47 16219.54 848.23 o
-34 2 1 20392.11 20156.06 672.87 o
-32 2 1 2670.76 2344.66 267.13 o
-30 2 1 7621.75 7126.15 627.20 o
-28 2 1 33776.09 33836.78 1908.49 o
-26 2 1 25629.82 23942.84 1263.88 o
-24 2 1 7.78 81.89 62.26 o
-22 2 1 59940.52 58777.51 1715.26 o
-20 2 1 94247.76 94070.02 3229.02 o
-18 2 1 14782.25 14385.50 257.05 o
-16 2 1 6989.80 6633.79 196.11 o
-14 2 1 95602.73 90474.22 657.94 o
-12 2 1 100331.05 99555.16 1118.43 o
-10 2 1 134.31 210.29 40.22 o
-8 2 1 56615.92 56102.40 809.12 o
-6 2 1 139529.00 134840.28 2468.06 o
-4 2 1 33456.27 30108.10 394.24 o
-2 2 1 5221.12 4348.20 84.43 o
0 2 1 50823.92 46619.02 599.01 o
2 2 1 15612.29 14903.33 275.96 o
4 2 1 1735.17 1841.31 80.38 o
6 2 1 5685.07 4961.28 269.04 o
8 2 1 131438.45 131324.63 1656.11 o
10 2 1 15962.57 16406.88 220.14 o
12 2 1 37794.71 40248.84 432.31 o
14 2 1 35938.62 34761.92 407.40 o
16 2 1 68944.73 66584.26 1507.96 o
18 2 1 673.32 708.13 108.72 o
20 2 1 21033.92 20925.81 376.73 o
22 2 1 32133.79 32015.23 750.85 o
24 2 1 23518.64 21721.41 822.40 o
26 2 1 5675.31 4962.64 643.81 o
28 2 1 47178.71 46752.18 2370.10 o
30 2 1 28706.23 28637.67 1061.33 o
32 2 1 1541.41 1216.96 292.27 o
34 2 1 10887.49 9709.82 573.35 o
36 2 1 33750.54 34352.94 993.82 o
-35 3 1 44617.29 43611.77 1577.73 o
-33 3 1 40152.94 38732.38 1088.03 o
-31 3 1 1170.30 1037.19 211.08 o
-29 3 1 44095.74 41811.52 1181.35 o
-27 3 1 70797.98 66853.23 2883.79 o
-25 3 1 19058.73 17796.12 581.66 o
-23 3 1 38447.16 35815.94 1109.12 o
-21 3 1 114865.65 113302.47 2245.68 o
-19 3 1 27413.83 27505.21 624.35 o
-17 3 1 88.03 269.97 69.40 o
-15 3 1 54598.35 55512.07 724.18 o
-13 3 1 137401.13 137771.66 1925.57 o
-11 3 1 19938.24 19482.88 367.28 o
-9 3 1 9352.73 9410.93 184.59 o
-7 3 1 181277.41 173706.17 1083.90 o
-5 3 1 95105.44 84503.67 744.19 o
-3 3 1 2789.34 2994.80 111.04 o
-1 3 1 36034.45 30721.97 325.18 o
1 3 1 136851.27 125630.27 1180.29 o
3 3 1 23238.02 20735.83 304.96 o
5 3 1 9881.51 9786.11 194.45 o
7 3 1 109914.69 106403.09 1303.65 o
9 3 1 105540.44 102400.54 1898.16 o
11 3 1 797.03 1098.30 75.14 o
13 3 1 39441.54 39734.63 542.23 o
15 3 1 120641.53 121503.99 1295.20 o
17 3 1 44353.94 42785.84 426.91 o
19 3 1 13132.34 12979.91 290.99 o
21 3 1 32884.03 33803.82 821.70 o
23 3 1 49109.60 47348.06 962.54 o
25 3 1 4294.84 3796.52 204.90 o
27 3 1 44420.54 40435.57 1087.26 o
29 3 1 57139.35 56008.70 1927.61 o
31 3 1 17283.36 16388.45 458.46 o
33 3 1 1186.03 998.27 180.44 o
-34 4 1 43503.84 41352.85 1402.86 o
-32 4 1 7116.09 6512.18 314.06 o
-30 4 1 19484.63 18067.46 528.39 o
-28 4 1 45377.95 44903.51 1629.46 o
-26 4 1 55089.23 53668.91 1152.99 o
-24 4 1 1310.82 1234.77 147.24 o
-22 4 1 61568.83 60997.21 1303.22 o
-20 4 1 72066.58 72413.46 1194.71 o
-18 4 1 13193.66 13331.68 350.25 o
-16 4 1 18742.76 18022.30 344.91 o
-14 4 1 120533.13 122836.34 1334.76 o
-12 4 1 79576.37 80232.14 927.18 o
-10 4 1 1.70 135.53 54.03 o
-8 4 1 58817.53 55854.82 697.28 o
-6 4 1 146825.14 142414.42 1374.73 o
-4 4 1 25746.32 23517.50 383.50 o
-2 4 1 57867.18 54891.28 683.12 o
0 4 1 118655.16 106811.79 985.15 o
2 4 1 85240.67 77711.16 847.45 o
4 4 1 6046.04 5977.70 177.20 o
6 4 1 61647.76 57473.28 903.28 o
8 4 1 190768.27 185988.80 2388.46 o
10 4 1 33013.88 34380.94 601.02 o
12 4 1 8035.97 8006.02 213.62 o
14 4 1 80177.77 84602.20 791.85 o
16 4 1 83059.77 88169.63 1065.26 o
18 4 1 363.18 485.03 73.66 o
20 4 1 28203.70 29968.82 532.47 o
22 4 1 73144.66 74490.87 1097.93 o
24 4 1 37425.10 37600.25 769.30 o
26 4 1 5806.11 5003.75 272.30 o
28 4 1 47482.83 46401.73 1503.02 o
30 4 1 33123.19 31117.71 1294.67 o
32 4 1 2066.41 1710.75 203.80 o
-31 5 1 657.89 554.72 139.59 o
-29 5 1 27154.59 27493.82 927.37 o
-27 5 1 43689.20 44811.39 1222.56 o
-25 5 1 24695.55 24712.34 865.66 o
-23 5 1 13709.29 13795.51 470.73 o
-21 5 1 87314.26 95378.27 2038.93 o
-19 5 1 26491.24 27814.78 527.71 o
-17 5 1 530.92 731.61 100.23 o
-15 5 1 19787.39 20104.60 546.55 o
-13 5 1 73278.63 75392.74 1428.20 o
-11 5 1 14342.15 13439.46 315.88 o
-9 5 1 17282.11 17359.22 365.33 o
-7 5 1 79879.78 75966.24 1331.55 o
-5 5 1 125908.39 124402.97 1530.21 o
-3 5 1 83.20 292.53 93.11 o
-1 5 1 82898.23 80375.03 1157.67 o
1 5 1 94446.85 91073.20 1083.15 o
3 5 1 28255.94 27081.98 518.61 o
5 5 1 10879.47 10666.89 266.52 o
7 5 1 101762.81 100983.02 2030.45 o
9 5 1 72439.63 72368.79 1084.75 o
11 5 1 66.47 185.77 83.98 o
13 5 1 15804.48 15988.43 351.28 o
15 5 1 100539.63 105397.94 1589.22 o
17 5 1 29048.50 29210.16 604.55 o
19 5 1 21380.39 22260.72 507.24 o
21 5 1 46204.86 47981.86 809.60 o
23 5 1 43846.66 45570.00 1588.00 o
25 5 1 1535.35 1721.58 160.79 o
27 5 1 21279.53 20556.50 764.46 o
29 5 1 35905.64 36026.02 1917.26 o
-26 6 1 15018.52 14955.60 513.89 o
-24 6 1 716.10 768.15 126.00 o
-22 6 1 30417.90 32486.70 902.75 o
-20 6 1 31149.40 33127.37 720.15 o
-18 6 1 7428.25 7785.32 251.73 o
-16 6 1 645.31 664.92 110.79 o
-14 6 1 66270.62 70119.09 2024.33 o
-12 6 1 28332.71 28988.74 625.22 o
-10 6 1 5042.66 4672.76 220.76 o
-8 6 1 15082.58 14718.31 400.01 o
-6 6 1 53131.19 53557.59 1256.56 o
-4 6 1 21297.12 21436.40 602.15 o
-2 6 1 18221.97 18338.91 483.69 o
0 6 1 55592.39 56135.18 1260.53 o
2 6 1 28504.02 28529.95 713.57 o
4 6 1 3013.63 3004.35 181.48 o
6 6 1 16808.84 16636.57 429.46 o
8 6 1 51525.75 52962.27 1362.63 o
10 6 1 7602.29 7824.08 289.50 o
12 6 1 5643.66 5840.45 248.46 o
14 6 1 38781.12 41622.79 968.15 o
16 6 1 39634.83 41942.34 929.27 o
18 6 1 137.11 193.74 87.35 o
20 6 1 15749.82 17081.32 388.62 o
22 6 1 19814.68 20835.66 886.44 o
24 6 1 18417.39 18567.30 649.42 o
-19 7 1 2307.31 2339.43 189.02 o
-17 7 1 807.54 770.23 147.65 o
-15 7 1 9241.58 9764.11 397.52 o
-13 7 1 23384.45 23775.60 1131.23 o
-11 7 1 1514.93 1416.02 164.59 o
-9 7 1 1999.01 1794.02 167.99 o
-7 7 1 9978.43 10047.04 455.09 o
-5 7 1 11868.96 11769.62 469.89 o
-3 7 1 781.29 1116.53 319.73 o
-1 7 1 15462.59 15028.07 826.56 o
1 7 1 12698.08 13362.04 610.52 o
3 7 1 3672.33 3699.09 332.02 o
5 7 1 146.43 202.59 107.85 o
7 7 1 22024.34 23426.10 730.94 o
9 7 1 7274.48 7253.13 291.42 o
11 7 1 7.18 19.25 107.09 o
13 7 1 4529.60 4686.62 262.91 o
15 7 1 18301.32 19078.19 572.69 o
17 7 1 3908.84 4247.23 265.19 o
-8 8 1 103.77 132.59 134.99 o
-6 8 1 2146.46 2201.34 376.28 o
-4 8 1 2173.44 2136.05 309.76 o
-2 8 1 1058.33 1129.09 263.44 o
0 8 1 539.92 458.55 241.99 o
2 8 1 43.39 214.59 203.75 o
4 8 1 33.81 311.69 169.39 o
6 8 1 2374.64 2592.79 336.66 o
-38 0 2 3338.71 3285.93 464.61 o
-36 0 2 33382.20 34304.34 1744.01 o
-34 0 2 84573.11 92537.55 1791.99 o
-32 0 2 26199.01 26790.80 1295.55 o
-30 0 2 162.10 203.93 256.53 o
-28 0 2 126146.97 139084.08 1829.82 o
-26 0 2 94863.24 106511.75 2127.87 o
-24 0 2 120.12 256.06 135.18 o
-22 0 2 29252.57 33522.76 1102.23 o
-18 0 2 76478.02 76016.55 1255.41 o
-16 0 2 4946.79 5235.36 291.82 o
-14 0 2 120012.70 127456.44 1620.36 o
-12 0 2 44533.60 47197.07 607.63 o
-10 0 2 21977.31 23954.72 530.58 o
-8 0 2 56122.46 62909.73 904.76 o
4 0 2 62420.98 66598.88 672.37 o
6 0 2 87686.08 92204.74 1779.76 o
8 0 2 126230.01 136785.89 2883.61 o
10 0 2 431104.19 461376.53 2031.44 o
12 0 2 1297.31 1515.28 115.10 o
14 0 2 274117.75 297872.47 1645.97 o
16 0 2 171209.75 184251.25 2325.92 o
18 0 2 60869.49 67324.12 894.75 o
20 0 2 54960.42 55979.05 1154.82 o
22 0 2 144766.91 157094.36 2088.66 o
24 0 2 75254.88 79298.78 2578.64 o
26 0 2 271.44 282.82 197.93 o
28 0 2 44794.70 46182.50 1752.77 o
30 0 2 56098.73 62351.01 2292.58 o
32 0 2 16600.02 17433.61 1056.55 o
34 0 2 14056.84 13737.51 1039.48 o
36 0 2 30360.24 31362.13 1361.99 o
-39 1 2 16087.46 14566.36 643.71 o
-37 1 2 3303.66 3233.46 312.77 o
-35 1 2 63051.55 66007.33 1093.24 o
-33 1 2 32509.91 33450.77 869.31 o
-31 1 2 4508.07 4116.06 288.34 o
-29 1 2 20537.99 20335.53 578.40 o
-27 1 2 108406.74 115126.89 2137.17 o
-25 1 2 34048.92 35845.78 871.23 o
-23 1 2 5797.02 4797.54 226.51 o
-21 1 2 66085.66 63479.00 2531.11 o
-19 1 2 113909.50 116486.42 5446.92 o
-17 1 2 37430.32 40777.18 1056.06 o
-15 1 2 71993.32 72120.63 1828.06 o
-13 1 2 171187.02 175286.67 1779.46 o
-11 1 2 46600.94 43970.45 685.92 o
-9 1 2 2128.48 2855.68 178.51 o
-5 1 2 218868.47 206802.92 12091.55 o
-3 1 2 2719.83 2923.09 46.98 o
-1 1 2 26813.96 25764.83 309.17 o
1 1 2 409576.34 376360.31 1765.23 o
3 1 2 232156.81 241643.44 1643.54 o
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