#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/94/2219490.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_2219490_Fobs loop_ _publ_author_name 'Kia, Reza' 'Fun, Hoong-Kun' _publ_section_title ; fac-Bis(acetonitrile-\kN)tricarbonyl(trifluoroacetato-\kO)rhenium(I) ; _journal_coeditor_code AT2632 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1314 _journal_volume 64 _journal_year 2008 _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 125.584 _cell_angle_gamma 90.000 _cell_length_a 10.8243 _cell_length_b 10.4745 _cell_length_c 14.4772 _exptl_crystal_F_000 864.00 _reflns_d_resolution_high 0.6196 _[local]_cod_data_source_file at2632Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' re1_0m P21/c (100K)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 398.25 _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 2 0 0 37332.84 37709.32 2176.59 o 3 0 0 19284.78 19982.65 741.15 o 4 0 0 21.50 14.68 12.09 o 5 0 0 15677.76 15888.81 744.30 o 6 0 0 22381.13 25744.15 633.38 o 7 0 0 326.49 362.26 29.29 o 8 0 0 13843.76 15015.14 443.17 o 9 0 0 3189.99 3313.68 115.88 o 10 0 0 1523.67 1549.94 102.27 o 11 0 0 7356.15 7364.63 385.74 o 12 0 0 931.85 1144.47 99.32 o 13 0 0 719.22 769.05 80.06 o 14 0 0 1398.83 1392.08 108.56 o 1 1 0 721.36 495.95 17.38 o 2 1 0 5859.63 5507.68 230.93 o 3 1 0 1397.27 1589.67 41.65 o 4 1 0 544.49 487.05 18.47 o 5 1 0 1447.32 1782.29 41.78 o 6 1 0 328.42 421.11 25.13 o 7 1 0 95.09 109.10 15.76 o 8 1 0 37.63 47.87 12.10 o 9 1 0 157.50 189.69 18.40 o 10 1 0 141.30 165.64 20.31 o 11 1 0 11.95 23.34 18.40 o 12 1 0 102.28 117.44 30.71 o 13 1 0 14.07 35.32 29.32 o 14 1 0 6.26 7.48 25.10 o 0 2 0 45710.70 53415.22 1606.34 o 1 2 0 19973.89 22095.09 758.39 o 2 2 0 13834.73 15717.62 362.15 o 3 2 0 73690.63 76419.55 1596.40 o 4 2 0 27.23 84.58 20.85 o 5 2 0 34153.43 35515.41 578.73 o 6 2 0 15951.06 16894.40 407.27 o 7 2 0 303.35 337.62 26.95 o 8 2 0 11522.95 12109.47 284.76 o 9 2 0 4045.05 4172.71 109.71 o 10 2 0 718.60 745.04 44.33 o 11 2 0 6482.52 7005.96 221.99 o 12 2 0 715.20 749.95 58.15 o 13 2 0 834.46 960.71 63.47 o 14 2 0 1238.07 1303.17 73.57 o 1 3 0 2802.29 3158.81 62.90 o 2 3 0 354.98 474.76 17.43 o 3 3 0 2831.58 3057.45 64.20 o 4 3 0 5192.19 5424.69 95.92 o 5 3 0 4958.36 4977.23 84.95 o 6 3 0 346.15 298.79 16.66 o 7 3 0 4931.79 5042.77 153.57 o 8 3 0 825.61 927.30 36.44 o 9 3 0 1126.97 1183.27 59.38 o 10 3 0 592.25 643.10 41.77 o 11 3 0 52.10 12.78 19.03 o 12 3 0 433.32 490.63 46.80 o 13 3 0 144.54 169.44 34.36 o 0 4 0 55597.48 63632.23 2258.54 o 1 4 0 2603.59 3093.20 74.90 o 2 4 0 9806.46 10627.72 199.67 o 3 4 0 20790.98 21792.01 410.82 o 4 4 0 4627.46 4958.68 94.12 o 5 4 0 12818.32 13345.76 219.16 o 6 4 0 15298.58 15993.51 261.22 o 7 4 0 382.33 409.64 23.62 o 8 4 0 11706.82 12208.08 255.83 o 9 4 0 2097.91 2276.42 89.01 o 10 4 0 706.59 751.82 52.24 o 11 4 0 3594.97 4070.38 140.03 o 12 4 0 418.41 390.76 46.47 o 13 4 0 459.72 524.23 47.17 o 1 5 0 7251.19 7999.84 147.95 o 2 5 0 13194.13 13318.00 208.96 o 3 5 0 1581.80 1623.59 42.40 o 4 5 0 13112.08 13208.34 230.03 o 5 5 0 2545.70 2576.21 53.66 o 6 5 0 4513.84 4648.66 89.91 o 7 5 0 4778.04 4936.62 111.72 o 8 5 0 234.74 252.92 22.47 o 9 5 0 888.86 937.39 113.61 o 10 5 0 2072.65 2234.86 136.83 o 11 5 0 86.85 88.35 23.06 o 12 5 0 860.39 1159.94 104.17 o 13 5 0 628.02 576.63 73.08 o 0 6 0 16929.48 17855.10 527.77 o 1 6 0 2250.60 2531.96 56.16 o 2 6 0 4981.19 5250.10 90.53 o 3 6 0 11833.21 12741.47 271.96 o 4 6 0 156.65 153.03 21.31 o 5 6 0 8426.35 8542.40 164.88 o 6 6 0 8345.04 8285.90 171.18 o 7 6 0 19.00 29.06 17.91 o 8 6 0 2006.76 2038.06 67.32 o 9 6 0 921.50 1015.17 44.19 o 10 6 0 222.64 246.04 27.26 o 11 6 0 2015.45 2233.32 112.44 o 12 6 0 152.29 262.01 59.13 o 13 6 0 361.95 383.16 60.95 o 1 7 0 18618.31 18179.31 333.86 o 2 7 0 7392.79 7264.14 130.97 o 3 7 0 2170.63 2145.65 59.43 o 4 7 0 13286.07 13207.96 314.32 o 5 7 0 3241.24 3152.85 77.85 o 6 7 0 1786.04 1755.71 47.68 o 7 7 0 6444.16 6277.73 167.30 o 8 7 0 769.51 679.58 34.34 o 9 7 0 1920.28 2026.74 83.14 o 10 7 0 2328.47 2543.39 109.79 o 11 7 0 0.08 58.38 45.34 o 12 7 0 919.78 1194.51 107.35 o 0 8 0 8357.99 8309.66 273.23 o 1 8 0 327.56 315.63 13.37 o 2 8 0 1919.73 1903.38 42.62 o 3 8 0 3557.46 3707.47 92.56 o 4 8 0 20.98 25.23 11.11 o 5 8 0 1021.69 1087.43 36.20 o 6 8 0 1220.89 1161.37 48.40 o 7 8 0 0.60 -5.95 20.79 o 8 8 0 1307.84 1316.34 61.10 o 9 8 0 459.30 487.07 45.34 o 10 8 0 31.53 31.72 25.70 o 11 8 0 586.63 651.77 112.51 o 12 8 0 88.28 73.99 47.46 o 1 9 0 11539.60 11035.52 206.91 o 2 9 0 9858.18 9519.50 180.16 o 3 9 0 653.79 675.34 26.40 o 4 9 0 8449.40 8133.66 227.83 o 5 9 0 2519.96 2476.25 110.00 o 6 9 0 2070.02 2055.83 89.19 o 7 9 0 5816.37 5497.16 163.81 o 8 9 0 544.35 469.31 31.79 o 9 9 0 2267.39 2324.04 83.46 o 10 9 0 2423.91 2617.69 252.38 o 11 9 0 1.23 4.31 23.95 o 12 9 0 996.46 1298.68 114.33 o 0 10 0 183.51 279.21 18.88 o 1 10 0 97.13 116.18 12.29 o 2 10 0 251.54 227.06 12.78 o 3 10 0 433.84 447.26 21.69 o 4 10 0 137.90 94.69 16.92 o 5 10 0 278.87 351.31 23.98 o 6 10 0 289.67 292.29 26.51 o 7 10 0 68.99 27.62 17.42 o 8 10 0 136.77 168.09 25.55 o 9 10 0 91.38 136.01 33.05 o 10 10 0 51.26 67.06 36.77 o 11 10 0 59.78 71.20 26.49 o 1 11 0 6758.92 6528.52 117.52 o 2 11 0 3564.31 3345.22 69.97 o 3 11 0 584.68 524.74 23.75 o 4 11 0 6647.03 6431.92 184.16 o 5 11 0 2501.91 2310.17 149.12 o 6 11 0 1893.83 1881.05 77.54 o 7 11 0 4204.33 3982.63 145.39 o 8 11 0 315.04 231.68 35.18 o 9 11 0 1252.65 1379.19 87.79 o 10 11 0 1329.25 1322.03 87.18 o 0 12 0 15.82 59.83 11.14 o 1 12 0 3.18 32.84 7.94 o 2 12 0 155.36 181.69 12.45 o 3 12 0 3.57 50.57 15.12 o 4 12 0 71.43 44.78 30.25 o 5 12 0 41.37 116.81 20.06 o 6 12 0 18.49 32.20 17.29 o 7 12 0 2.27 -1.62 15.93 o 8 12 0 1.17 2.43 22.29 o 9 12 0 3.35 -2.73 24.11 o 10 12 0 15.87 8.04 26.84 o 1 13 0 3418.66 3302.48 64.16 o 2 13 0 3176.23 3112.06 93.95 o 3 13 0 368.83 363.02 33.43 o 4 13 0 3265.93 3102.11 193.55 o 5 13 0 853.36 775.15 43.02 o 6 13 0 660.39 650.78 53.07 o 7 13 0 1450.55 1348.56 83.09 o 8 13 0 157.58 131.16 29.72 o 9 13 0 637.41 665.49 57.31 o 0 14 0 270.48 347.01 22.89 o 1 14 0 197.04 208.04 14.58 o 2 14 0 40.06 56.90 13.99 o 3 14 0 452.65 558.55 36.00 o 4 14 0 4.77 -2.36 15.54 o 5 14 0 244.75 273.99 34.72 o 6 14 0 83.03 62.92 25.62 o 7 14 0 10.35 2.43 21.53 o 1 15 0 1612.24 1608.56 65.61 o 2 15 0 769.12 665.93 37.62 o 3 15 0 189.13 182.86 22.05 o 4 15 0 1160.85 1098.08 71.11 o 5 15 0 442.85 437.74 42.30 o 6 15 0 246.60 224.25 33.05 o 0 16 0 498.75 648.50 52.16 o 1 16 0 145.20 136.40 21.05 o 2 16 0 150.24 202.15 25.09 o 3 16 0 338.51 458.10 41.70 o 4 16 0 2.84 -5.09 15.25 o -14 1 1 10.24 33.34 28.25 o -13 1 1 2321.44 2364.83 108.76 o -12 1 1 2361.65 2341.04 107.63 o -11 1 1 1183.94 1257.04 73.60 o -10 1 1 10340.76 10714.95 336.01 o -9 1 1 2083.85 2188.61 73.62 o -8 1 1 6032.26 6407.44 151.08 o -7 1 1 23957.57 24782.16 465.19 o -6 1 1 1102.34 1147.52 34.64 o -5 1 1 20515.29 20780.82 494.02 o -4 1 1 42328.02 43065.83 839.60 o -3 1 1 2292.01 2564.21 130.12 o -2 1 1 58131.08 53725.35 1356.07 o -1 1 1 47065.95 34725.86 1610.12 o 0 1 1 7223.62 8012.03 581.99 o 1 1 1 97286.45 97656.10 2233.58 o 2 1 1 4246.13 4531.34 157.39 o 3 1 1 10562.84 11167.47 253.51 o 4 1 1 41191.57 40146.33 813.09 o 5 1 1 1766.36 1915.81 48.49 o 6 1 1 11833.95 12436.12 263.22 o 7 1 1 17527.87 19179.91 439.90 o 8 1 1 62.10 75.58 19.71 o 9 1 1 6196.34 6556.90 162.30 o 10 1 1 4046.19 4250.54 127.29 o 11 1 1 351.03 344.76 31.89 o 12 1 1 3108.87 3333.49 141.58 o 13 1 1 480.06 534.57 121.91 o -14 2 1 161.11 157.15 43.21 o -13 2 1 60.11 59.41 28.34 o -12 2 1 39.05 73.96 32.90 o -11 2 1 465.25 503.31 36.89 o -10 2 1 89.97 84.99 21.29 o -9 2 1 620.51 636.17 31.42 o -8 2 1 958.15 995.45 34.31 o -7 2 1 657.79 689.83 25.26 o -6 2 1 1576.65 1609.78 36.77 o -5 2 1 1081.90 1137.39 29.75 o -4 2 1 1125.03 1094.13 33.84 o -3 2 1 4952.59 5092.90 198.31 o -2 2 1 7369.88 7284.54 147.17 o -1 2 1 8189.27 8268.44 235.90 o 0 2 1 5801.69 6866.50 135.77 o 1 2 1 245.18 226.82 10.59 o 2 2 1 1719.78 2020.00 43.99 o 3 2 1 2499.62 2722.13 62.32 o 4 2 1 712.45 725.80 20.95 o 5 2 1 1709.29 1645.77 38.58 o 6 2 1 1307.30 1424.45 45.06 o 7 2 1 596.74 568.60 25.97 o 8 2 1 740.57 743.00 35.02 o 9 2 1 33.85 33.61 11.79 o 10 2 1 398.02 408.35 33.42 o 11 2 1 309.01 372.23 32.22 o 12 2 1 0.46 3.27 26.09 o 13 2 1 110.44 152.13 33.59 o -14 3 1 3.85 66.32 29.27 o -13 3 1 1827.41 1794.70 89.62 o -12 3 1 1701.68 1887.91 137.45 o -11 3 1 1227.91 1352.43 62.73 o -10 3 1 7293.16 7638.54 240.93 o -9 3 1 2895.29 2978.65 80.11 o -8 3 1 2784.93 2930.67 86.81 o -7 3 1 25854.55 26570.26 453.12 o -6 3 1 310.69 317.88 13.70 o -5 3 1 25477.14 26118.63 455.83 o -4 3 1 34320.33 35044.09 712.90 o -3 3 1 195.82 205.69 10.25 o -2 3 1 13607.35 13074.77 300.72 o -1 3 1 18115.52 19894.50 500.54 o 0 3 1 19151.20 22111.79 479.95 o 1 3 1 42136.96 45975.11 1054.45 o 2 3 1 15032.82 17128.68 386.33 o 3 3 1 9516.16 10300.50 326.07 o 4 3 1 33780.34 35545.58 606.36 o 5 3 1 692.97 659.22 21.93 o 6 3 1 13313.54 13992.14 266.92 o 7 3 1 12482.57 13012.69 292.27 o 8 3 1 45.00 69.32 14.92 o 9 3 1 4581.36 4751.58 174.94 o 10 3 1 2987.12 3292.39 117.87 o 11 3 1 237.94 255.38 37.68 o 12 3 1 2452.17 2610.33 118.10 o 13 3 1 437.79 446.13 44.82 o -14 4 1 354.62 282.24 39.54 o -13 4 1 118.15 133.83 32.30 o -12 4 1 624.65 615.42 51.03 o -11 4 1 1642.92 1799.57 109.84 o -10 4 1 43.45 60.05 20.55 o -9 4 1 1607.53 1568.75 71.23 o -8 4 1 1519.89 1567.51 72.84 o -7 4 1 21.22 24.97 7.69 o -6 4 1 8355.02 8742.38 162.69 o -5 4 1 6911.96 6901.51 113.69 o -4 4 1 1466.62 1470.08 31.04 o -3 4 1 8456.49 8427.12 145.71 o -2 4 1 1068.09 1062.37 46.49 o -1 4 1 7361.78 7821.06 194.30 o 0 4 1 14482.50 16361.33 394.45 o 1 4 1 3050.34 3193.72 62.60 o 2 4 1 8876.86 9441.86 192.27 o 3 4 1 7957.46 8131.82 155.55 o 4 4 1 2088.80 2137.04 49.13 o 5 4 1 6906.40 6886.52 127.82 o 6 4 1 3033.14 3000.23 62.97 o 7 4 1 347.81 348.70 22.48 o 8 4 1 3269.81 3454.38 107.14 o 9 4 1 261.41 268.30 24.53 o 10 4 1 1193.44 1318.67 66.01 o 11 4 1 986.16 1210.84 59.12 o 12 4 1 78.71 90.27 31.47 o 13 4 1 246.65 303.88 39.03 o -13 5 1 880.52 906.12 90.22 o -12 5 1 1110.99 1141.08 69.63 o -11 5 1 239.80 286.14 30.74 o -10 5 1 4270.83 4248.36 197.14 o -9 5 1 1130.88 1145.54 46.50 o -8 5 1 3216.95 3421.32 99.89 o -7 5 1 10361.24 10846.56 307.55 o -6 5 1 633.61 657.41 22.25 o -5 5 1 11006.02 10896.40 226.80 o -4 5 1 20254.98 20661.04 348.90 o -3 5 1 1157.28 1237.96 25.23 o -2 5 1 11119.88 11910.32 210.98 o -1 5 1 15539.10 16589.48 352.92 o 0 5 1 2695.92 2936.69 67.48 o 1 5 1 26612.86 28331.08 507.04 o 2 5 1 5501.59 5543.58 105.17 o 3 5 1 5545.27 5843.62 114.93 o 4 5 1 17802.44 18353.87 313.78 o 5 5 1 1805.22 1868.65 40.22 o 6 5 1 6063.83 6145.73 135.30 o 7 5 1 7161.38 7617.07 165.52 o 8 5 1 105.42 95.34 16.25 o 9 5 1 2183.59 2398.94 93.70 o 10 5 1 1697.27 1812.60 83.23 o 11 5 1 150.01 107.50 51.25 o 12 5 1 1638.96 1818.30 136.31 o 13 5 1 250.39 318.26 60.04 o -13 6 1 33.27 9.55 40.18 o -12 6 1 1034.84 1255.01 109.17 o -11 6 1 1606.21 1737.58 113.42 o -10 6 1 205.14 206.30 33.52 o -9 6 1 2514.29 2387.43 146.46 o -8 6 1 3083.02 3278.19 114.93 o -7 6 1 177.96 172.33 15.63 o -6 6 1 9587.11 9226.41 200.95 o -5 6 1 4960.52 4628.91 137.15 o -4 6 1 1230.08 1195.78 33.03 o -3 6 1 15681.91 15550.91 276.30 o -2 6 1 3638.00 3560.27 63.16 o -1 6 1 15705.15 16078.08 306.52 o 0 6 1 25049.86 25934.43 488.00 o 1 6 1 616.81 768.60 20.39 o 2 6 1 9032.92 9000.80 166.85 o 3 6 1 6445.73 6495.71 117.02 o 4 6 1 266.73 324.33 14.43 o 5 6 1 11818.23 12229.76 310.24 o 6 6 1 3243.30 3246.37 86.03 o 7 6 1 1363.82 1371.18 50.64 o 8 6 1 3452.58 3643.84 106.25 o 9 6 1 620.28 627.29 33.26 o 10 6 1 900.91 1040.48 76.62 o 11 6 1 2075.71 2375.37 163.00 o 12 6 1 36.22 132.67 50.79 o -13 7 1 493.11 567.69 73.54 o -12 7 1 654.66 884.74 89.00 o -11 7 1 217.46 285.48 49.81 o -10 7 1 1247.44 1119.08 106.67 o -9 7 1 136.16 196.59 32.45 o -8 7 1 642.71 586.19 37.06 o -7 7 1 3720.29 3698.76 91.15 o -6 7 1 298.51 310.91 19.71 o -5 7 1 3238.21 3419.95 91.14 o -4 7 1 5629.25 5678.42 126.41 o -3 7 1 7.41 28.70 8.36 o -2 7 1 9143.04 9149.08 171.86 o -1 7 1 11004.96 11412.83 242.31 o 0 7 1 2034.60 2303.25 46.75 o 1 7 1 9097.66 9390.17 181.16 o 2 7 1 679.57 654.49 20.83 o 3 7 1 1724.34 1715.09 43.39 o 4 7 1 6081.90 6353.01 124.61 o 5 7 1 564.57 564.18 25.39 o 6 7 1 823.14 847.35 36.14 o 7 7 1 2898.74 2874.56 86.08 o 8 7 1 29.32 51.94 16.59 o 9 7 1 1618.39 1839.55 79.75 o 10 7 1 837.92 1036.06 104.02 o 11 7 1 88.83 26.53 42.91 o 12 7 1 537.76 552.37 75.51 o -12 8 1 810.45 1098.99 102.95 o -11 8 1 2425.56 2711.17 115.08 o -10 8 1 39.64 39.35 45.79 o -9 8 1 2908.30 2993.30 380.88 o -8 8 1 2593.95 2541.19 87.10 o -7 8 1 203.50 190.15 36.35 o -6 8 1 8051.72 7410.42 264.88 o -5 8 1 3429.06 3376.31 90.06 o -4 8 1 2957.81 2942.21 78.84 o -3 8 1 17292.38 16968.96 347.15 o -2 8 1 2432.44 2424.50 51.85 o -1 8 1 10351.14 10119.67 208.03 o 0 8 1 18326.45 17636.14 324.77 o 1 8 1 1207.27 1168.49 37.82 o 2 8 1 10390.81 10153.62 210.91 o 3 8 1 7589.70 7362.61 158.86 o 4 8 1 167.83 195.07 15.03 o 5 8 1 7709.99 7369.40 210.05 o 6 8 1 2523.61 2427.54 73.88 o 7 8 1 1063.84 1013.63 41.52 o 8 8 1 5008.45 5335.20 146.53 o 9 8 1 472.67 468.35 57.39 o 10 8 1 1529.73 1695.81 126.00 o 11 8 1 1346.82 1648.78 131.00 o 12 8 1 28.06 5.91 43.21 o -12 9 1 60.89 71.96 26.37 o -11 9 1 86.82 48.13 31.16 o -10 9 1 465.18 514.24 42.93 o -9 9 1 114.44 108.96 26.20 o -8 9 1 60.74 45.03 29.27 o -7 9 1 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