#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2216854.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_2216854_Fobs loop_ _publ_author_name 'Kraus, Werner' 'Emmerling, Franziska' 'Noll, Bernhard' 'Noll, Steffi' 'Pietzsch, Hans-J\"urgen' _publ_section_title ; (4-Methoxybenzenethiolato-\kS)oxido[2,2'-(propylimino)bis(ethanethiolato)-\k^3^S,N,S']rhenium(V) ; _journal_coeditor_code ZL2076 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3018 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 111.459 _cell_angle_gamma 90.000 _cell_length_a 12.1595 _cell_length_b 16.8088 _cell_length_c 9.4414 _exptl_crystal_F_000 1008.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file zl2076Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' re137 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 283.34 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1618.35 1501.90 127.55 o 5 0 0 66257.64 57100.28 547.78 o 6 0 0 20750.28 19869.88 328.27 o 7 0 0 16737.38 17204.57 332.26 o 8 0 0 8424.32 8837.19 267.49 o 9 0 0 4637.23 4822.83 227.51 o 10 0 0 9163.10 10014.71 315.87 o 11 0 0 41.74 0.00 138.74 o 12 0 0 4078.40 4849.62 265.49 o 13 0 0 1443.40 2116.34 226.71 o 14 0 0 216.59 660.53 205.92 o 1 1 0 35432.52 35293.73 504.99 o 2 1 0 28807.17 24909.76 251.17 o 3 1 0 3546.32 2992.29 62.67 o 4 1 0 10037.11 8529.52 221.27 o 5 1 0 1.03 24.02 37.49 o 6 1 0 8673.53 8109.74 144.28 o 7 1 0 8518.96 8361.35 121.27 o 8 1 0 1275.70 1220.67 107.72 o 9 1 0 1654.40 1747.90 121.94 o 10 1 0 570.77 729.18 110.81 o 11 1 0 2874.16 3353.88 156.94 o 12 1 0 884.22 1066.77 135.95 o 13 1 0 207.90 369.03 134.60 o 14 1 0 484.77 734.95 152.10 o 0 2 0 17554.84 16829.53 171.93 o 1 2 0 1841.61 2029.74 36.05 o 2 2 0 28389.00 28740.47 475.41 o 3 2 0 30827.60 29621.73 340.28 o 4 2 0 3.36 32.65 33.66 o 5 2 0 3320.94 3136.85 62.88 o 6 2 0 8.13 14.62 42.67 o 7 2 0 2341.84 2329.37 68.95 o 8 2 0 398.68 405.53 92.96 o 9 2 0 346.63 266.37 95.36 o 10 2 0 263.66 343.83 101.38 o 11 2 0 38.98 169.61 102.22 o 12 2 0 280.47 409.41 117.17 o 13 2 0 28.06 94.56 122.82 o 14 2 0 107.45 184.29 140.04 o 1 3 0 69695.20 69773.27 661.26 o 2 3 0 15701.95 16297.53 323.45 o 3 3 0 8284.14 8364.60 115.15 o 4 3 0 28322.97 27396.75 281.12 o 5 3 0 1992.87 1904.26 54.72 o 6 3 0 12769.51 11900.41 162.42 o 7 3 0 5868.75 5332.53 90.73 o 8 3 0 4560.57 4514.47 117.33 o 9 3 0 6723.90 6841.07 179.44 o 10 3 0 45.36 68.43 94.76 o 11 3 0 3780.84 3917.97 532.18 o 12 3 0 840.27 957.47 135.74 o 13 3 0 943.39 1300.29 147.90 o 14 3 0 1410.57 2144.72 255.50 o 0 4 0 77144.03 74099.28 2003.98 o 1 4 0 3010.39 3135.41 42.52 o 2 4 0 17417.89 17507.50 264.08 o 3 4 0 20053.23 20516.36 312.87 o 4 4 0 1790.69 1779.27 44.38 o 5 4 0 22218.84 21487.86 364.20 o 6 4 0 6669.39 6297.33 135.88 o 7 4 0 8775.51 8216.30 110.76 o 8 4 0 8538.23 7864.55 145.16 o 9 4 0 988.34 1019.94 106.74 o 10 4 0 6602.09 6123.01 1048.77 o 11 4 0 393.69 446.04 157.94 o 12 4 0 1875.02 1757.83 408.03 o 13 4 0 1300.90 1678.37 226.11 o 14 4 0 68.98 239.90 233.10 o 1 5 0 17388.31 17346.69 332.49 o 2 5 0 567.09 645.29 31.79 o 3 5 0 2889.01 2994.29 51.01 o 4 5 0 323.37 263.93 34.19 o 5 5 0 750.53 719.34 41.96 o 6 5 0 5564.01 5174.08 94.74 o 7 5 0 2040.68 1863.04 70.06 o 8 5 0 812.03 762.54 80.12 o 9 5 0 345.17 278.66 75.91 o 10 5 0 146.12 192.68 96.54 o 11 5 0 532.87 468.59 119.32 o 12 5 0 153.01 306.07 119.96 o 13 5 0 6.48 152.34 129.80 o 14 5 0 10.00 98.36 237.90 o 0 6 0 7080.71 6961.05 314.27 o 1 6 0 563.48 546.58 27.28 o 2 6 0 13187.54 13420.31 178.87 o 3 6 0 28188.76 29873.14 325.08 o 4 6 0 1196.54 1178.72 43.43 o 5 6 0 6075.34 6317.22 88.46 o 6 6 0 236.97 288.53 43.09 o 7 6 0 2720.71 2727.44 80.94 o 8 6 0 1869.60 1815.20 90.06 o 9 6 0 9.40 77.55 73.08 o 10 6 0 1724.99 1753.49 170.06 o 11 6 0 124.24 113.74 117.38 o 12 6 0 1013.17 1074.92 142.16 o 13 6 0 364.97 510.44 186.92 o 1 7 0 58639.16 57613.42 716.54 o 2 7 0 13435.03 13435.50 149.24 o 3 7 0 27866.94 29508.58 349.97 o 4 7 0 47881.50 49011.01 708.66 o 5 7 0 7.44 30.07 37.02 o 6 7 0 24228.52 24263.78 265.40 o 7 7 0 3081.71 2986.50 72.96 o 8 7 0 10302.47 9215.14 832.80 o 9 7 0 10840.39 9704.51 863.15 o 10 7 0 8.59 34.86 74.65 o 11 7 0 3074.91 3107.46 807.67 o 12 7 0 552.48 726.87 154.74 o 13 7 0 1055.06 1328.02 287.88 o 0 8 0 9758.68 9904.28 196.92 o 1 8 0 466.60 534.31 32.38 o 2 8 0 23858.45 24635.06 375.85 o 3 8 0 6958.53 7085.90 118.55 o 4 8 0 4173.12 4591.64 94.95 o 5 8 0 8854.74 8950.11 190.34 o 6 8 0 490.28 512.92 49.59 o 7 8 0 10783.02 9841.74 410.38 o 8 8 0 6725.48 5747.58 426.94 o 9 8 0 823.10 695.89 93.25 o 10 8 0 3022.75 2839.19 297.44 o 11 8 0 315.62 377.42 118.41 o 12 8 0 381.43 379.34 133.59 o 13 8 0 487.41 621.09 208.91 o 1 9 0 9688.14 9485.74 212.43 o 2 9 0 5650.82 5797.04 79.55 o 3 9 0 3147.48 3390.64 61.30 o 4 9 0 1686.46 1772.43 54.77 o 5 9 0 87.44 118.42 44.96 o 6 9 0 1246.29 1249.39 58.63 o 7 9 0 490.06 545.10 57.13 o 8 9 0 531.43 464.95 80.50 o 9 9 0 171.54 174.84 77.77 o 10 9 0 511.74 531.60 93.67 o 11 9 0 351.83 399.74 92.99 o 12 9 0 32.36 153.15 132.75 o 13 9 0 96.77 140.72 144.81 o 0 10 0 21533.20 21249.37 859.85 o 1 10 0 1461.26 1429.51 44.10 o 2 10 0 12456.93 12676.78 253.57 o 3 10 0 14084.68 14602.80 199.76 o 4 10 0 1295.56 1449.57 54.49 o 5 10 0 18005.19 18277.32 209.92 o 6 10 0 378.51 450.70 53.03 o 7 10 0 6718.46 6418.52 272.37 o 8 10 0 3575.46 3246.69 249.08 o 9 10 0 248.76 294.79 82.49 o 10 10 0 3619.85 3431.04 378.94 o 11 10 0 236.73 268.83 99.45 o 12 10 0 1227.60 1149.13 213.11 o 1 11 0 8166.24 8105.47 162.26 o 2 11 0 4227.86 4263.83 73.13 o 3 11 0 4311.50 4389.78 114.14 o 4 11 0 10476.48 10647.53 208.04 o 5 11 0 46.21 69.36 47.25 o 6 11 0 6745.41 6232.06 273.55 o 7 11 0 2802.56 2694.35 135.16 o 8 11 0 1598.16 1449.90 94.39 o 9 11 0 4174.11 3709.02 406.43 o 10 11 0 166.89 145.18 117.95 o 11 11 0 1217.67 1139.71 131.95 o 12 11 0 443.11 437.02 183.53 o 0 12 0 369.48 386.24 120.75 o 1 12 0 130.99 147.65 39.10 o 2 12 0 2062.21 2053.91 64.02 o 3 12 0 1270.52 1175.22 58.89 o 4 12 0 117.71 122.46 52.28 o 5 12 0 941.21 929.99 64.24 o 6 12 0 6.53 0.00 56.82 o 7 12 0 1180.11 1145.33 80.10 o 8 12 0 531.82 469.32 101.61 o 9 12 0 9.62 17.96 101.55 o 10 12 0 168.40 256.37 108.56 o 11 12 0 40.30 77.98 123.40 o 12 12 0 19.82 13.99 180.33 o 1 13 0 3661.11 3720.19 138.94 o 2 13 0 1912.60 2098.69 118.43 o 3 13 0 597.82 592.12 99.53 o 4 13 0 2502.64 2433.23 125.95 o 5 13 0 0.36 0.00 64.18 o 6 13 0 2687.10 2297.12 137.51 o 7 13 0 1335.73 1163.06 88.03 o 9 13 0 924.64 796.87 152.34 o 10 13 0 3.52 0.00 159.93 o 11 13 0 841.60 622.95 179.53 o 0 14 0 15247.12 16345.72 371.05 o 1 14 0 1930.50 2049.72 124.82 o 2 14 0 7745.81 8103.25 193.20 o 3 14 0 5655.86 5809.18 173.16 o 4 14 0 2906.35 2792.96 180.93 o 5 14 0 10571.87 9447.63 1236.89 o 6 14 0 575.22 471.76 101.45 o 7 14 0 4159.13 3720.42 273.49 o 1 15 0 5922.88 6175.96 181.93 o 2 15 0 1011.93 1116.66 114.48 o 3 15 0 1661.75 1663.19 216.31 o 4 15 0 2624.44 2222.45 270.89 o 5 15 0 37.91 24.97 95.09 o 6 15 0 3187.00 3131.53 465.81 o 7 15 0 725.47 762.71 134.94 o 0 16 0 633.64 501.80 167.13 o 1 16 0 11.77 59.64 99.32 o 2 16 0 689.92 700.68 109.44 o 3 16 0 276.89 270.22 101.93 o 4 16 0 265.01 218.41 97.39 o 5 16 0 585.17 473.30 106.65 o 6 16 0 1.38 0.00 106.80 o 7 16 0 313.70 316.54 115.74 o 1 17 0 5523.23 5536.95 384.24 o 2 17 0 1095.29 1155.28 206.12 o 3 17 0 2170.20 2038.19 277.29 o 4 17 0 3290.87 2987.07 335.66 o 5 17 0 32.37 14.98 152.34 o 6 17 0 3259.97 3008.38 338.06 o 7 17 0 939.15 817.76 131.96 o 0 18 0 2028.00 2175.51 203.92 o 1 18 0 371.32 396.46 116.16 o 2 18 0 1087.67 1017.45 128.95 o 3 18 0 1153.93 1097.57 129.29 o 4 18 0 334.74 478.68 115.50 o 5 18 0 1898.37 1983.65 295.68 o 6 18 0 259.06 93.96 175.53 o 7 18 0 760.22 715.16 189.72 o 1 19 0 257.70 285.69 122.47 o 2 19 0 15.35 0.00 105.60 o 3 19 0 13.24 0.62 108.90 o 4 19 0 34.10 17.38 114.89 o 5 19 0 0.04 0.00 129.65 o 6 19 0 122.84 166.65 131.39 o 7 19 0 49.28 0.00 134.88 o 0 20 0 209.68 143.94 168.73 o 1 20 0 7.50 39.44 165.13 o 2 20 0 333.11 333.07 126.89 o 3 20 0 380.92 389.59 129.94 o 4 20 0 39.40 33.85 127.93 o 5 20 0 480.83 528.26 142.07 o 1 21 0 1666.38 1617.61 155.73 o 2 21 0 551.57 487.48 144.81 o 3 21 0 804.28 862.77 145.11 o 4 21 0 1491.35 1488.44 161.60 o -14 1 1 72.63 304.85 135.64 o -13 1 1 1140.10 1605.85 204.52 o -12 1 1 1404.97 1567.47 212.91 o -11 1 1 288.74 299.38 108.50 o -10 1 1 5939.95 6732.30 189.14 o -9 1 1 293.95 316.40 71.25 o -8 1 1 10593.68 10577.24 146.93 o -7 1 1 9381.48 8866.69 231.44 o -6 1 1 4977.70 4418.94 113.39 o -5 1 1 53610.84 47746.43 3174.70 o -4 1 1 6332.80 6405.59 617.35 o -3 1 1 46096.95 45739.42 3571.34 o -2 1 1 21532.86 23119.39 765.69 o -1 1 1 13772.77 14059.06 205.12 o 0 1 1 57454.32 54781.71 368.85 o 1 1 1 11945.94 12528.29 198.80 o 2 1 1 39296.09 37262.46 1344.68 o 3 1 1 3812.72 3357.53 114.73 o 4 1 1 15491.55 13795.24 514.50 o 5 1 1 21313.20 18901.88 378.18 o 6 1 1 13.23 0.00 36.22 o 7 1 1 11267.91 10261.68 153.55 o 8 1 1 3197.27 3193.36 111.52 o 9 1 1 3325.26 3531.19 143.76 o 10 1 1 5534.87 6321.99 207.32 o 11 1 1 118.26 184.44 109.76 o 12 1 1 1904.14 2432.32 158.77 o 13 1 1 743.95 1042.12 148.03 o -14 2 1 1122.66 1531.20 160.73 o -13 2 1 598.02 745.74 132.12 o -12 2 1 1952.33 2069.55 358.45 o -11 2 1 6830.94 6662.17 857.25 o -10 2 1 18.75 43.91 98.29 o -9 2 1 11085.69 11360.61 395.52 o -8 2 1 647.50 675.07 73.31 o -7 2 1 20907.04 20377.92 342.53 o -6 2 1 28762.86 26600.84 697.61 o -5 2 1 1204.60 1187.16 89.92 o -4 2 1 30565.84 28150.40 1766.83 o -3 2 1 24218.37 22505.20 1717.75 o -2 2 1 65690.43 59171.01 3367.82 o -1 2 1 80283.09 75481.85 5611.51 o 0 2 1 9862.60 9561.29 119.55 o 1 2 1 62087.54 58080.11 2110.24 o 2 2 1 12564.72 11340.54 826.37 o 3 2 1 9616.57 8778.55 570.02 o 4 2 1 35866.99 33979.72 1488.15 o 5 2 1 2588.72 2525.22 57.07 o 6 2 1 31996.63 28352.11 288.79 o 7 2 1 4935.47 4360.43 226.33 o 8 2 1 5229.88 5183.19 157.36 o 9 2 1 7035.30 7310.27 239.58 o 10 2 1 951.51 1082.98 118.52 o 11 2 1 5865.22 6620.08 335.06 o 12 2 1 1099.79 1624.87 151.65 o 13 2 1 538.58 733.82 150.31 o -14 3 1 13.87 18.02 132.36 o -13 3 1 556.97 657.69 136.00 o -12 3 1 403.76 428.09 113.80 o -11 3 1 131.60 76.17 127.55 o -10 3 1 2094.70 1957.37 224.31 o -9 3 1 17.04 0.00 69.79 o -8 3 1 2943.45 2927.00 94.73 o -7 3 1 118.26 41.63 59.26 o -6 3 1 1707.45 1666.50 68.40 o -5 3 1 2935.12 2703.68 199.79 o -4 3 1 3930.55 3713.47 244.06 o 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1 7737.76 7648.70 305.73 o 3 4 1 1632.56 1690.00 48.53 o 4 4 1 5862.20 5970.67 143.27 o 5 4 1 12.56 0.00 34.45 o 6 4 1 1003.79 981.50 56.06 o 7 4 1 15.19 49.13 63.06 o 8 4 1 2829.29 2821.67 191.51 o 9 4 1 3069.70 3000.74 222.78 o 10 4 1 107.40 163.69 79.06 o 11 4 1 592.94 716.26 190.12 o 12 4 1 93.52 186.12 124.62 o 13 4 1 310.72 536.73 143.14 o -14 5 1 100.36 194.99 151.05 o -13 5 1 1226.91 1425.12 327.27 o -12 5 1 1474.15 1553.43 139.47 o -11 5 1 1186.94 1268.17 235.70 o -10 5 1 7300.44 6496.15 756.29 o -9 5 1 106.40 151.53 70.25 o -8 5 1 13489.77 12805.58 303.46 o -7 5 1 7823.35 7814.45 224.61 o -6 5 1 5198.27 5120.54 224.67 o -5 5 1 35345.75 34768.69 1233.21 o -4 5 1 348.40 372.58 35.41 o -3 5 1 59407.26 58285.91 1147.94 o -2 5 1 47686.27 47648.91 491.59 o -1 5 1 1533.69 1520.53 57.60 o 0 5 1 19966.99 20141.51 208.68 o 1 5 1 2263.93 2445.93 76.78 o 2 5 1 16085.12 15699.09 327.92 o 3 5 1 25607.70 25468.51 715.54 o 4 5 1 1013.67 1018.46 41.13 o 5 5 1 18585.06 18672.26 468.70 o 6 5 1 423.80 596.47 93.70 o 7 5 1 13179.42 12723.14 172.35 o 8 5 1 4136.28 4000.10 129.33 o 9 5 1 1785.28 1657.90 132.46 o 10 5 1 6087.79 6036.12 631.47 o 11 5 1 232.87 199.77 112.49 o 12 5 1 2483.33 2794.60 535.78 o 13 5 1 923.85 1264.03 157.37 o -14 6 1 801.40 998.15 219.71 o -13 6 1 325.44 430.15 136.32 o -12 6 1 1014.64 1058.06 142.54 o -11 6 1 2978.14 2947.19 463.81 o -10 6 1 128.81 325.75 99.77 o -9 6 1 10619.11 9933.17 873.72 o -8 6 1 2235.67 2218.74 123.91 o -7 6 1 7546.19 7403.80 179.66 o -6 6 1 15040.91 14791.43 490.67 o -5 6 1 193.96 133.46 36.70 o -4 6 1 39269.06 39967.73 879.28 o -3 6 1 14567.99 15227.48 180.38 o -2 6 1 38296.94 38325.76 495.58 o -1 6 1 33106.46 33075.39 591.95 o 0 6 1 930.12 946.23 50.90 o 1 6 1 38788.80 38680.17 835.10 o 2 6 1 3232.72 3110.20 49.95 o 3 6 1 23319.76 22557.94 480.97 o 4 6 1 15832.14 15402.06 433.27 o 5 6 1 762.95 761.11 43.54 o 6 6 1 11794.82 11160.88 289.46 o 7 6 1 862.27 865.24 77.55 o 8 6 1 6113.92 5500.50 517.40 o 9 6 1 3755.21 3593.52 349.49 o 10 6 1 283.91 228.06 85.00 o 11 6 1 1920.81 2149.04 309.23 o 12 6 1 176.30 286.48 124.16 o 13 6 1 657.25 935.61 186.52 o -14 7 1 3.71 0.00 142.27 o -13 7 1 7.07 99.42 137.55 o -12 7 1 21.56 88.46 118.80 o -11 7 1 0.50 115.67 184.92 o -10 7 1 0.35 6.31 94.68 o -9 7 1 99.38 106.32 76.58 o -8 7 1 341.36 358.43 64.69 o -7 7 1 233.93 223.13 46.49 o -6 7 1 262.63 195.36 43.50 o -5 7 1 283.62 321.66 42.59 o -4 7 1 246.20 320.14 38.15 o -3 7 1 1013.16 1167.46 39.89 o -2 7 1 601.27 645.60 31.58 o -1 7 1 1403.55 1406.28 38.95 o 0 7 1 149.65 126.72 27.61 o 1 7 1 169.51 166.30 29.94 o 2 7 1 255.09 240.94 34.63 o 3 7 1 349.92 375.21 38.64 o 4 7 1 239.88 283.20 40.77 o 5 7 1 1016.01 934.16 47.72 o 6 7 1 88.26 94.60 43.77 o 7 7 1 672.62 698.35 73.66 o 8 7 1 4.08 46.54 68.10 o 9 7 1 113.54 141.33 75.35 o 10 7 1 7.25 12.46 80.02 o 11 7 1 4.41 143.30 92.22 o 12 7 1 52.36 99.34 126.41 o 13 7 1 52.35 140.34 217.91 o -14 8 1 665.35 1244.69 289.48 o -13 8 1 611.70 819.72 153.02 o -12 8 1 590.62 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