#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/06/2010650.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_2010650_Fobs loop_ _publ_author_name 'Fl\"orke, Ulrich' 'Egold, Hans' 'Schwarze, Detlev' _publ_section_title ; Sulfido-bridged rhenium--carbonyl complexes with planar and folded Re~2~S~2~ cores ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 184 _journal_page_last 186 _journal_volume 56 _journal_year 2000 _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 112.630 _cell_angle_gamma 90.000 _cell_length_a 24.5610 _cell_length_b 9.3780 _cell_length_c 23.7220 _exptl_crystal_F_000 2480.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file na1446IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' C50 H60 O6 P2 Re2 S2 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 781.37 _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 336747.03 354231.94 2105.73 o 6 0 0 165998.30 163292.05 1732.04 o 8 0 0 117331.12 114467.51 1681.20 o 10 0 0 30028.91 28948.73 1006.75 o 12 0 0 164.74 57.92 324.16 o 14 0 0 267.84 -127.17 415.36 o 16 0 0 2617.98 4436.50 747.98 o 18 0 0 14230.87 13783.52 1177.98 o 20 0 0 40477.41 46490.67 1829.37 o 22 0 0 28432.24 32411.45 1791.60 o 24 0 0 21211.17 22716.40 1752.20 o 26 0 0 15338.05 17158.71 1545.32 o 28 0 0 5326.32 5669.41 1161.09 o 3 1 0 271329.53 293482.53 2629.00 o 5 1 0 116919.77 112663.74 1677.51 o 7 1 0 34778.33 32834.94 649.50 o 9 1 0 9356.44 8185.57 421.19 o 11 1 0 879.01 509.02 372.28 o 13 1 0 3032.74 1859.53 454.71 o 15 1 0 80.47 89.58 302.92 o 17 1 0 7685.90 7299.76 1348.55 o 19 1 0 21991.83 22242.03 964.75 o 21 1 0 21901.20 24797.84 1074.86 o 23 1 0 19245.58 19554.86 1133.93 o 25 1 0 15357.57 15262.43 1085.75 o 27 1 0 8658.35 8656.95 1213.35 o 29 1 0 2671.90 707.51 941.90 o 0 2 0 47833.09 45542.42 834.14 o 2 2 0 49738.97 51026.73 941.29 o 4 2 0 69155.84 67206.10 1154.14 o 6 2 0 21763.92 21829.23 770.57 o 8 2 0 526.23 294.04 496.01 o 10 2 0 2792.60 1824.37 549.70 o 12 2 0 13743.50 14396.44 882.44 o 14 2 0 605.14 436.71 465.36 o 16 2 0 2139.21 157.59 704.51 o 18 2 0 548.64 797.44 630.75 o 20 2 0 9114.97 10557.71 1134.69 o 22 2 0 9720.48 12331.87 1321.53 o 24 2 0 8594.09 9125.62 1251.70 o 26 2 0 6619.21 4978.54 1373.93 o 28 2 0 2611.21 -312.48 1112.44 o 1 3 0 54535.28 50533.95 834.08 o 3 3 0 42430.86 41459.80 1062.19 o 5 3 0 10110.52 9661.81 680.63 o 7 3 0 1293.71 1700.27 617.03 o 9 3 0 2390.27 2145.34 586.36 o 11 3 0 9358.42 9391.33 765.31 o 13 3 0 4335.19 4010.84 649.60 o 15 3 0 5956.61 5755.94 835.23 o 17 3 0 2552.97 1919.27 878.87 o 19 3 0 456.68 -56.39 613.63 o 21 3 0 2701.08 272.96 896.96 o 23 3 0 3098.49 2142.64 1006.89 o 25 3 0 2914.04 2314.72 1071.98 o 27 3 0 955.43 -54.23 794.57 o 0 4 0 7492.11 6206.52 529.25 o 2 4 0 205.64 297.76 432.10 o 4 4 0 1457.82 982.16 429.96 o 6 4 0 359.38 363.07 369.42 o 8 4 0 4061.29 4145.16 577.17 o 10 4 0 4.76 174.58 459.02 o 12 4 0 2900.85 2492.39 604.08 o 14 4 0 469.35 356.07 664.57 o 16 4 0 140.86 442.51 645.25 o 18 4 0 187.68 -520.59 520.59 o 20 4 0 44.59 -288.87 567.70 o 22 4 0 574.46 65.54 637.44 o 24 4 0 238.26 -456.62 648.51 o 26 4 0 22.31 -550.80 618.36 o 1 5 0 6315.49 7244.36 585.92 o 3 5 0 7327.04 7658.79 791.98 o 5 5 0 4024.77 2495.74 676.96 o 7 5 0 10436.99 10080.71 940.94 o 9 5 0 5191.15 4418.41 826.62 o 11 5 0 3026.71 2444.03 717.30 o 13 5 0 462.16 193.66 596.22 o 15 5 0 112.79 -231.93 592.90 o 17 5 0 1839.24 2374.51 695.97 o 19 5 0 2443.69 1954.11 1272.26 o 21 5 0 256.02 172.85 686.51 o 23 5 0 348.88 293.83 643.54 o 25 5 0 648.81 1357.35 914.07 o 0 6 0 52197.98 54309.82 1682.94 o 2 6 0 25475.67 30361.78 1376.21 o 4 6 0 31008.82 30360.31 1436.59 o 6 6 0 23107.70 23587.23 1371.68 o 8 6 0 27264.54 27547.78 1456.70 o 10 6 0 13013.48 11899.76 1164.45 o 12 6 0 181.88 -8.89 553.42 o 14 6 0 272.80 1194.77 959.64 o 16 6 0 4649.79 6055.32 1318.73 o 18 6 0 2071.58 1982.05 1025.69 o 20 6 0 2209.08 1319.03 941.57 o 22 6 0 1554.84 780.90 1097.35 o 24 6 0 1849.85 528.36 985.78 o 1 7 0 33233.32 32418.65 1491.94 o 3 7 0 35878.31 34696.67 1647.44 o 5 7 0 36670.70 39191.84 1751.34 o 7 7 0 23886.82 21321.82 1609.02 o 9 7 0 8606.09 9895.24 1183.78 o 11 7 0 259.06 -76.82 490.96 o 13 7 0 172.42 -174.69 468.64 o 15 7 0 2817.78 1481.87 1154.02 o 17 7 0 6063.54 6191.15 1322.56 o 19 7 0 3768.72 4799.18 1121.49 o 21 7 0 2854.34 2425.32 1242.00 o 23 7 0 2251.44 2100.49 1322.39 o 0 8 0 19539.60 19202.71 1284.17 o 2 8 0 21296.67 28480.40 1554.92 o 4 8 0 23830.15 25506.90 1638.89 o 6 8 0 23198.49 21324.41 1616.35 o 8 8 0 7258.41 9570.51 1182.89 o 10 8 0 2376.37 758.71 887.55 o 12 8 0 49.06 -401.67 401.67 o 14 8 0 1672.58 863.83 793.51 o 16 8 0 3286.85 2867.14 1165.70 o 18 8 0 3892.04 916.04 1602.94 o 20 8 0 2651.18 2597.53 1199.15 o 22 8 0 2577.86 907.53 1224.91 o 1 9 0 8400.04 8818.68 677.16 o 3 9 0 14329.21 16167.87 1482.93 o 5 9 0 11044.75 12725.85 1277.30 o 7 9 0 9250.81 8565.27 1612.96 o 9 9 0 6319.53 8127.51 1080.14 o 11 9 0 1645.22 1912.18 812.76 o 13 9 0 32.84 464.20 647.80 o 15 9 0 285.89 971.10 721.11 o 17 9 0 822.13 602.20 847.28 o 19 9 0 531.33 695.17 949.26 o 0 10 0 1053.84 2162.74 778.92 o 2 10 0 1414.65 3329.63 841.31 o 4 10 0 2006.79 1615.43 737.69 o 6 10 0 2974.90 2385.89 834.32 o 8 10 0 2202.39 995.62 843.76 o 10 10 0 1426.39 153.96 727.88 o 12 10 0 328.34 -191.81 677.53 o 14 10 0 1.71 -485.06 485.06 o 16 10 0 17.07 -648.89 648.89 o 1 11 0 20.43 906.05 795.02 o 3 11 0 114.80 -68.19 633.92 o 5 11 0 426.79 548.50 850.49 o 7 11 0 418.05 1025.07 686.75 o 9 11 0 571.28 712.89 773.40 o 11 11 0 59.30 390.66 672.18 o 0 12 0 47.56 895.13 784.47 o 2 12 0 11.76 471.80 838.50 o 4 12 0 15.87 44.33 580.28 o -29 1 1 1004.94 278.36 593.30 o -27 1 1 4146.37 2448.54 863.09 o -25 1 1 4162.97 6018.91 789.24 o -23 1 1 2532.80 744.12 659.69 o -21 1 1 1576.83 1030.74 626.19 o -19 1 1 12045.42 12969.16 776.62 o -17 1 1 3233.10 3482.11 629.23 o -15 1 1 159.38 87.66 281.22 o -13 1 1 1137.67 1575.16 341.46 o -11 1 1 231.38 256.87 300.92 o -9 1 1 3.05 361.22 211.16 o -7 1 1 36523.61 39577.44 1291.98 o -5 1 1 16400.10 16878.81 720.78 o -3 1 1 907.76 482.79 475.84 o -1 1 1 52018.07 57367.89 1497.65 o 1 1 1 1698.91 1948.59 107.57 o 3 1 1 139068.55 141236.19 1782.08 o 5 1 1 11765.39 12463.66 555.14 o 7 1 1 31631.42 33062.95 860.25 o 9 1 1 25956.92 25947.24 676.33 o 11 1 1 10102.00 10474.99 515.30 o 13 1 1 10055.98 10754.12 569.36 o 15 1 1 16006.34 16344.87 769.86 o 17 1 1 8151.21 8473.47 664.02 o 19 1 1 40.10 -308.90 336.39 o 21 1 1 177.51 -93.36 357.15 o 23 1 1 129.85 -225.99 382.39 o 25 1 1 184.00 -376.71 490.44 o 27 1 1 1248.86 579.85 544.87 o -28 2 1 4621.96 4409.47 1595.17 o -26 2 1 7610.20 8264.12 1372.47 o -24 2 1 9338.41 10721.79 1238.11 o -22 2 1 11388.03 12615.34 1306.59 o -20 2 1 23077.87 25952.23 1653.34 o -18 2 1 11976.74 11887.51 1202.62 o -16 2 1 12916.01 13763.69 1077.72 o -14 2 1 12280.13 15026.80 916.32 o -12 2 1 13633.89 12524.88 800.43 o -10 2 1 1250.61 1520.28 402.77 o -8 2 1 25965.54 27257.58 928.44 o -6 2 1 15126.58 14508.60 643.05 o -4 2 1 32707.66 31046.68 845.54 o -2 2 1 118822.12 109200.80 1411.15 o 0 2 1 193880.25 188659.88 1413.05 o 2 2 1 34109.49 34631.05 800.76 o 4 2 1 23452.93 24182.32 751.92 o 6 2 1 11275.53 11452.46 679.55 o 8 2 1 68637.08 66303.63 1408.56 o 10 2 1 14604.53 15819.73 850.37 o 12 2 1 22115.21 23311.09 1084.54 o 14 2 1 8925.21 9724.23 920.91 o 16 2 1 1891.99 2596.11 645.19 o 18 2 1 154.18 -313.23 313.23 o 20 2 1 3547.80 3079.59 845.50 o 22 2 1 1176.35 715.02 832.94 o 24 2 1 2810.47 5670.56 1441.55 o 26 2 1 4677.27 4526.60 1213.21 o 28 2 1 2793.55 1869.58 1030.62 o -27 3 1 5914.13 4244.51 1447.04 o -25 3 1 9278.22 10081.42 1483.41 o -23 3 1 13600.18 14127.33 1475.70 o -21 3 1 22864.06 24901.18 1734.82 o -19 3 1 22657.46 26029.90 1594.13 o -17 3 1 35846.77 37697.39 1760.02 o -15 3 1 20512.95 23712.71 1193.42 o -13 3 1 12114.95 12357.63 896.01 o -11 3 1 2086.18 1424.69 482.71 o -9 3 1 406.80 240.75 337.35 o -7 3 1 27612.21 27676.85 997.08 o -5 3 1 64674.68 64743.77 1396.16 o -3 3 1 139768.73 131116.38 1874.59 o -1 3 1 268619.41 266480.06 7331.47 o 1 3 1 261831.23 254136.83 3971.50 o 3 3 1 198376.03 197350.19 2200.86 o 5 3 1 135107.20 133630.95 1914.72 o 7 3 1 92390.81 87832.23 1690.12 o 9 3 1 87902.55 90443.44 1861.88 o 11 3 1 36756.70 36216.29 1346.68 o 13 3 1 10548.26 10938.73 922.61 o 15 3 1 1420.26 323.43 696.20 o 17 3 1 1335.33 587.51 761.18 o 19 3 1 3823.25 1341.14 702.35 o 21 3 1 5237.85 3130.36 1153.18 o 23 3 1 5281.83 3896.50 1283.05 o 25 3 1 6040.04 7016.68 1214.06 o 27 3 1 5274.34 2807.59 1154.44 o -28 4 1 2942.26 918.29 1089.05 o -26 4 1 6022.58 5108.65 1265.36 o -24 4 1 10135.46 10708.11 1457.77 o -22 4 1 16194.00 15825.41 1774.06 o -20 4 1 28061.21 31061.14 1881.36 o -18 4 1 24692.05 26838.25 1484.47 o -16 4 1 33647.52 32321.61 1627.09 o -14 4 1 28749.16 29130.70 1444.63 o -12 4 1 12138.66 11094.62 973.77 o -10 4 1 2652.32 2781.14 605.93 o -8 4 1 2321.39 1765.47 514.81 o -6 4 1 26164.97 25465.13 1090.02 o -4 4 1 43096.14 40511.48 1278.15 o -2 4 1 67123.12 69624.44 1701.64 o 2 4 1 186179.02 178738.36 2532.10 o 4 4 1 186494.20 179184.81 2437.46 o 6 4 1 133280.52 129446.64 2192.49 o 8 4 1 95609.52 94801.43 2019.77 o 10 4 1 53000.35 52407.44 1739.15 o 12 4 1 23581.77 25430.27 1275.60 o 14 4 1 5141.68 7055.56 1078.99 o 16 4 1 64.86 599.50 524.25 o 18 4 1 235.91 -377.12 540.13 o 20 4 1 3336.80 1666.93 846.78 o 22 4 1 5919.73 5343.76 1166.94 o 24 4 1 5419.96 4401.32 1358.90 o 26 4 1 4530.88 1388.01 1418.30 o -27 5 1 4329.86 2219.97 1297.62 o -25 5 1 6196.43 7599.62 1524.81 o -23 5 1 9949.76 8200.44 1444.87 o -21 5 1 12281.45 13304.07 1917.58 o -19 5 1 16764.91 18400.45 1576.11 o -17 5 1 15881.91 17969.20 1334.64 o -15 5 1 11567.59 11319.36 1202.68 o -13 5 1 7995.24 9001.63 1053.71 o -11 5 1 1172.77 997.07 491.88 o -9 5 1 56.61 226.95 436.95 o -7 5 1 7164.06 7208.92 734.67 o -5 5 1 20272.41 19107.41 1089.18 o -3 5 1 60525.32 62072.37 1877.96 o -1 5 1 83480.80 79969.37 1312.13 o 1 5 1 37342.37 36594.95 910.67 o 3 5 1 98457.70 95455.27 2024.22 o 5 5 1 106073.53 109194.95 2281.69 o 7 5 1 73923.73 73366.09 1882.92 o 9 5 1 36057.35 37986.90 1516.70 o 11 5 1 18644.78 19499.36 1191.71 o 13 5 1 16547.95 16627.29 1303.27 o 15 5 1 6077.40 4907.51 887.75 o 17 5 1 332.41 325.20 753.46 o 19 5 1 1071.04 63.87 669.90 o 21 5 1 833.40 1136.40 847.33 o 23 5 1 2297.26 1589.98 917.70 o 25 5 1 2995.61 1722.38 1083.12 o -26 6 1 3166.32 4240.63 1512.11 o -24 6 1 4171.02 2625.80 1122.87 o -22 6 1 4855.69 9710.49 1910.37 o -20 6 1 4983.51 5760.85 1201.52 o -18 6 1 3437.41 3867.03 1117.11 o -16 6 1 1317.43 848.70 809.05 o -14 6 1 523.94 315.46 714.53 o -12 6 1 735.52 717.31 656.87 o -10 6 1 1533.10 658.69 837.92 o -8 6 1 2167.57 2240.92 638.03 o -6 6 1 8597.49 8603.21 953.94 o -4 6 1 16840.80 14587.86 1048.73 o -2 6 1 24265.19 24988.88 1341.57 o 0 6 1 14624.97 16062.60 2028.14 o 2 6 1 28808.22 28728.68 1480.52 o 4 6 1 28455.55 31170.31 1470.59 o 6 6 1 24550.29 24496.24 1376.71 o 8 6 1 19767.52 21443.73 1371.21 o 10 6 1 9200.35 9761.60 1147.38 o 12 6 1 13782.26 14142.56 1307.62 o 14 6 1 1427.16 861.82 716.60 o 16 6 1 1799.90 933.39 940.43 o 18 6 1 534.10 -99.95 675.07 o 20 6 1 4.11 -264.32 550.82 o 22 6 1 151.39 -781.41 849.16 o 24 6 1 822.87 314.05 1002.23 o -23 7 1 895.31 316.16 888.71 o -21 7 1 884.06 1203.50 1111.43 o -19 7 1 103.65 123.93 755.36 o -17 7 1 188.45 1051.88 719.34 o -15 7 1 42.20 -27.39 810.59 o -13 7 1 8.06 455.73 627.21 o -11 7 1 171.98 233.03 702.71 o -9 7 1 178.67 -296.30 505.97 o -7 7 1 200.56 482.75 508.04 o -5 7 1 791.08 419.57 651.59 o -3 7 1 202.44 331.32 656.88 o -1 7 1 437.31 1176.39 392.86 o 1 7 1 1098.94 1485.47 456.10 o 3 7 1 1826.13 3052.33 790.94 o 5 7 1 3505.86 4922.61 944.54 o 7 7 1 100.04 708.02 644.76 o 9 7 1 4762.44 5269.24 1028.66 o 11 7 1 2014.13 1034.95 755.19 o 13 7 1 142.76 123.10 726.36 o 15 7 1 273.88 -388.88 677.24 o 17 7 1 574.53 508.85 901.18 o 19 7 1 665.29 329.59 870.48 o 21 7 1 18.82 314.02 838.19 o 23 7 1 27.42 -178.65 829.76 o -22 8 1 10.70 1002.99 967.21 o -20 8 1 236.61 -418.06 766.84 o -18 8 1 58.13 1155.95 737.60 o -16 8 1 3.20 -451.23 724.58 o -14 8 1 10.71 821.89 706.21 o -12 8 1 37.01 542.98 641.89 o -10 8 1 151.38 489.27 712.09 o -8 8 1 208.78 777.63 485.75 o -6 8 1 119.40 179.98 595.87 o -4 8 1 37.31 -278.12 548.64 o -2 8 1 16.89 51.21 513.14 o 0 8 1 63.24 -226.79 466.48 o 2 8 1 11.38 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-178.22 513.14 o -8 10 1 149.57 98.86 463.63 o -6 10 1 581.75 277.00 795.57 o -4 10 1 1856.69 761.79 684.12 o -2 10 1 2573.03 3082.05 821.04 o 0 10 1 3317.46 4205.31 817.02 o 2 10 1 4564.62 3783.74 1052.01 o 4 10 1 4403.50 4039.07 878.03 o 6 10 1 3711.71 4474.49 990.83 o 8 10 1 2499.29 592.79 861.00 o 10 10 1 1581.47 1981.95 871.97 o 12 10 1 645.67 1431.77 826.15 o 14 10 1 326.18 368.25 608.44 o 16 10 1 6.09 -156.94 784.30 o -13 11 1 327.97 88.59 738.60 o -11 11 1 299.17 1650.41 645.65 o -9 11 1 47.84 207.10 849.59 o -7 11 1 199.89 -106.87 741.27 o -5 11 1 1139.72 779.16 1015.80 o -3 11 1 2358.19 2550.61 991.09 o -1 11 1 3191.78 3683.50 720.68 o 1 11 1 4048.98 3081.37 1385.07 o 3 11 1 4594.76 2714.68 1122.09 o 5 11 1 4665.16 3653.99 964.79 o 7 11 1 3797.34 3235.89 1078.52 o 9 11 1 1616.96 2043.44 865.10 o 11 11 1 651.57 2170.54 843.78 o -4 12 1 781.52 395.27 697.92 o -2 12 1 1645.40 3529.78 973.66 o 0 12 1 2055.11 1399.88 1320.11 o 2 12 1 2519.32 1682.99 1193.03 o 4 12 1 2247.61 967.05 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