#------------------------------------------------------------------------------ #$Date: 2013-10-24 17:51:33 +0300 (Thu, 24 Oct 2013) $ #$Revision: 89414 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/90/2019088.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_2019088_Fobs loop_ _publ_author_name 'Santiso-Quinones, Gustavo' 'Rodriguez-Lugo, Rafael E.' _publ_section_title ; A mixed chloride/trifluoromethanesulfonate ligand species in a ruthenium(II) complex ; _journal_coeditor_code SF3205 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 859 _journal_page_last 861 _journal_volume 69 _journal_year 2013 _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 94.019 _cell_angle_gamma 90.000 _cell_length_a 14.3745 _cell_length_b 15.8746 _cell_length_c 17.2347 _exptl_crystal_F_000 1933.08 _reflns_d_resolution_high 0.8400 _[local]_cod_data_source_file sf3205Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' [Ru(MIXED-ANION)((PPh3)(TropNH2)(ampy)][Otf] in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 393.80 _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 30428.47 32996.30 301.50 o 3 0 0 10244.38 10262.15 225.50 o 4 0 0 46937.12 52427.44 571.75 o 5 0 0 7627.32 8036.97 163.06 o 6 0 0 13798.75 15430.07 267.76 o 7 0 0 793.24 657.84 88.81 o 8 0 0 4356.19 4573.63 145.41 o 9 0 0 871.58 1010.98 84.69 o 10 0 0 28122.05 28728.16 501.55 o 11 0 0 2519.40 2803.16 136.33 o 12 0 0 11843.81 12826.89 328.69 o 13 0 0 2677.05 2549.54 174.35 o 14 0 0 5920.65 6459.28 264.15 o 15 0 0 3.83 27.80 125.44 o 16 0 0 2370.73 2399.93 190.08 o 17 0 0 594.61 716.70 248.39 o 1 1 0 60895.49 65500.51 614.65 o 2 1 0 1823.53 1943.97 27.64 o 3 1 0 5485.59 6077.70 70.51 o 4 1 0 7407.41 8293.81 86.27 o 5 1 0 1598.98 1685.26 49.48 o 6 1 0 12.30 46.00 39.20 o 7 1 0 11085.08 11379.54 160.03 o 8 1 0 129.21 163.50 45.09 o 9 1 0 7310.72 7304.06 129.43 o 10 1 0 153.81 246.64 52.36 o 11 1 0 9311.31 9396.15 161.16 o 12 1 0 286.48 312.75 61.79 o 13 1 0 20758.85 21835.06 290.40 o 14 1 0 2082.06 1961.79 169.89 o 15 1 0 787.56 1076.39 120.57 o 16 1 0 295.71 322.00 96.36 o 17 1 0 227.02 -83.99 133.91 o 0 2 0 26946.92 27611.32 346.01 o 1 2 0 997.53 1006.96 18.37 o 2 2 0 2044.26 2288.85 38.00 o 3 2 0 13625.02 13997.64 180.08 o 4 2 0 7148.60 7384.49 96.35 o 5 2 0 31755.56 34224.61 330.70 o 6 2 0 35210.25 37896.96 370.19 o 7 2 0 2483.57 2506.16 78.08 o 8 2 0 3922.81 3822.00 89.05 o 9 2 0 24.14 24.15 42.75 o 10 2 0 4878.52 5296.34 116.95 o 11 2 0 5469.66 5751.97 127.31 o 12 2 0 2473.23 2607.37 101.77 o 13 2 0 795.27 617.10 79.78 o 14 2 0 2453.24 2383.24 126.66 o 15 2 0 862.73 1043.82 107.48 o 16 2 0 62.97 11.83 114.66 o 1 3 0 1575.45 1536.59 29.21 o 2 3 0 7866.14 7952.39 73.94 o 3 3 0 48433.97 53432.25 452.49 o 4 3 0 7536.39 7240.16 89.53 o 5 3 0 1044.37 1081.10 48.35 o 6 3 0 15245.78 16039.55 199.26 o 7 3 0 291.61 407.74 45.72 o 8 3 0 1827.20 1929.08 65.72 o 9 3 0 143.65 148.96 42.48 o 10 3 0 3825.13 4242.36 107.00 o 11 3 0 631.99 728.96 65.34 o 12 3 0 1534.27 1638.86 84.88 o 13 3 0 296.58 274.90 73.12 o 14 3 0 252.07 339.69 88.03 o 15 3 0 364.46 144.03 133.86 o 16 3 0 2655.90 2870.55 174.02 o 0 4 0 4407.10 4520.05 73.82 o 1 4 0 14762.35 15869.63 140.95 o 2 4 0 49.87 70.94 21.90 o 3 4 0 8742.72 8603.88 91.76 o 4 4 0 4628.72 5038.95 111.35 o 5 4 0 1832.82 1736.21 61.35 o 6 4 0 4284.28 4991.54 102.15 o 7 4 0 135.57 109.61 41.98 o 8 4 0 1179.00 1379.03 63.78 o 9 4 0 317.68 227.74 51.86 o 10 4 0 4.12 0.23 43.61 o 11 4 0 728.42 626.73 59.76 o 12 4 0 133.27 182.53 60.44 o 13 4 0 211.46 150.22 70.32 o 14 4 0 1068.43 1058.85 102.97 o 15 4 0 19.77 -58.70 109.77 o 16 4 0 458.23 334.86 172.53 o 1 5 0 2135.65 2259.66 45.31 o 2 5 0 66.42 82.27 25.06 o 3 5 0 2373.20 2394.36 59.57 o 4 5 0 4731.86 5054.08 80.52 o 5 5 0 4381.89 4656.02 81.50 o 6 5 0 647.50 617.35 47.67 o 7 5 0 635.60 731.28 45.96 o 8 5 0 80.39 37.18 36.00 o 9 5 0 349.68 252.12 44.28 o 10 5 0 369.08 395.48 57.78 o 11 5 0 34.39 -38.13 38.13 o 12 5 0 41.32 -40.93 67.81 o 13 5 0 329.62 257.03 96.72 o 14 5 0 315.56 493.94 146.35 o 15 5 0 4.91 -117.63 117.63 o 16 5 0 78.82 326.05 170.08 o 0 6 0 7694.75 7358.21 132.67 o 1 6 0 437.41 360.21 31.03 o 2 6 0 1752.36 1994.21 59.51 o 3 6 0 1526.52 1610.38 53.88 o 4 6 0 315.10 247.20 32.84 o 5 6 0 101.26 142.04 38.58 o 6 6 0 4934.84 5240.73 88.48 o 7 6 0 4270.03 4260.90 88.65 o 8 6 0 1072.03 1139.82 55.67 o 9 6 0 1720.85 1879.99 70.28 o 10 6 0 8740.62 8770.96 143.83 o 11 6 0 1671.51 1621.89 89.05 o 12 6 0 110.95 41.78 60.00 o 13 6 0 27.66 -123.63 127.82 o 14 6 0 20.85 25.67 104.26 o 15 6 0 755.45 1142.98 345.69 o 16 6 0 85.44 155.45 146.35 o 1 7 0 897.48 739.67 41.58 o 2 7 0 4.32 46.80 32.15 o 3 7 0 18424.50 20430.82 222.72 o 4 7 0 4292.23 4752.64 86.06 o 5 7 0 4291.95 4771.45 74.65 o 6 7 0 3930.48 4105.67 74.92 o 7 7 0 6887.60 7119.67 122.67 o 8 7 0 3022.65 3192.04 100.17 o 9 7 0 1215.99 1253.65 62.72 o 10 7 0 747.58 902.33 67.42 o 11 7 0 5006.55 5394.44 132.67 o 12 7 0 153.59 242.12 76.95 o 13 7 0 3115.92 2954.86 298.57 o 14 7 0 1670.42 1638.15 198.56 o 15 7 0 179.38 367.14 154.08 o 0 8 0 53965.25 54721.38 686.96 o 1 8 0 221.91 243.54 37.03 o 2 8 0 23044.98 22559.66 225.35 o 3 8 0 743.85 692.85 45.99 o 4 8 0 11602.60 11905.49 142.10 o 5 8 0 11632.76 11724.47 133.30 o 6 8 0 2627.86 2999.36 64.87 o 7 8 0 1205.92 1208.43 49.31 o 8 8 0 4029.76 4175.66 88.97 o 9 8 0 101.88 205.39 48.84 o 10 8 0 5552.42 5564.01 120.05 o 11 8 0 203.70 224.31 62.55 o 12 8 0 11636.97 11693.00 252.60 o 13 8 0 1222.69 1383.37 217.54 o 14 8 0 3252.24 3202.73 232.66 o 15 8 0 1632.88 1522.92 190.18 o 1 9 0 48015.05 48826.91 442.54 o 2 9 0 461.59 413.62 38.76 o 3 9 0 10217.20 10026.54 138.32 o 4 9 0 1739.16 1689.45 57.08 o 5 9 0 980.33 1017.62 50.35 o 6 9 0 1375.18 1530.17 54.46 o 7 9 0 1004.97 1029.74 47.27 o 8 9 0 19.98 47.52 36.94 o 9 9 0 10926.31 10775.79 149.17 o 10 9 0 929.01 918.12 63.52 o 11 9 0 14514.00 14717.58 269.19 o 12 9 0 2350.07 2160.70 200.25 o 13 9 0 9281.38 9081.81 341.74 o 14 9 0 2228.93 1988.24 201.65 o 15 9 0 1173.27 1146.34 314.84 o 0 10 0 16571.76 16575.83 259.05 o 1 10 0 2131.33 2323.22 65.63 o 2 10 0 3709.85 3448.69 77.35 o 3 10 0 2541.46 2301.63 73.13 o 4 10 0 33.17 50.32 34.70 o 5 10 0 95.11 61.33 38.23 o 6 10 0 429.01 417.31 42.50 o 7 10 0 2082.57 2362.78 84.56 o 8 10 0 661.71 737.26 52.46 o 9 10 0 2138.71 2307.58 82.79 o 10 10 0 13688.97 14012.04 243.38 o 11 10 0 1.74 31.35 117.40 o 12 10 0 2443.97 2645.63 274.50 o 13 10 0 1350.88 1613.29 198.90 o 14 10 0 429.15 445.63 163.75 o 1 11 0 1504.84 1589.39 59.54 o 2 11 0 1523.59 1454.67 74.30 o 3 11 0 184.16 285.34 48.61 o 4 11 0 12903.14 13117.29 177.53 o 5 11 0 97.00 212.33 43.47 o 6 11 0 11655.73 11581.59 145.74 o 7 11 0 1120.92 1073.06 56.93 o 8 11 0 4562.59 4587.65 108.87 o 9 11 0 3701.34 3864.18 133.08 o 10 11 0 6002.20 6391.38 225.39 o 11 11 0 924.12 920.50 276.87 o 12 11 0 1.11 -65.20 141.75 o 13 11 0 1344.50 1368.83 190.79 o 0 12 0 20.67 110.22 56.50 o 1 12 0 208.36 280.99 42.77 o 2 12 0 726.98 739.13 53.90 o 3 12 0 4901.09 5047.80 99.36 o 4 12 0 3156.65 3106.38 93.35 o 5 12 0 12222.61 12190.58 163.78 o 6 12 0 3568.22 3606.06 137.51 o 7 12 0 11789.07 12182.67 192.46 o 8 12 0 1051.96 1010.65 75.57 o 9 12 0 661.22 503.80 94.09 o 10 12 0 553.88 658.32 197.76 o 11 12 0 913.52 882.00 170.63 o 12 12 0 839.85 950.03 178.48 o 13 12 0 804.44 913.83 182.18 o 1 13 0 1184.29 1175.96 60.90 o 2 13 0 2217.71 2672.79 80.64 o 3 13 0 289.92 336.21 48.86 o 4 13 0 134.17 188.48 54.21 o 5 13 0 247.26 358.00 60.42 o 6 13 0 3222.90 3270.95 98.63 o 7 13 0 866.18 925.38 66.82 o 8 13 0 2556.13 2557.37 136.60 o 9 13 0 34.89 247.85 164.54 o 10 13 0 0.33 83.71 234.94 o 11 13 0 782.04 644.10 184.32 o 12 13 0 21.00 212.27 154.07 o 0 14 0 3.81 92.66 85.98 o 1 14 0 3213.73 3319.64 107.77 o 2 14 0 1294.49 1270.92 76.59 o 3 14 0 269.59 280.30 59.74 o 4 14 0 331.33 566.08 73.77 o 5 14 0 308.22 481.89 65.52 o 6 14 0 3.69 52.09 52.93 o 7 14 0 2506.89 2456.40 133.63 o 8 14 0 205.02 288.85 136.70 o 9 14 0 3.62 -62.67 131.53 o 10 14 0 87.76 157.09 145.20 o 11 14 0 314.44 343.52 192.23 o 1 15 0 438.59 543.71 66.00 o 2 15 0 10.45 -54.28 54.28 o 3 15 0 866.67 934.75 75.03 o 4 15 0 1386.51 1452.35 93.84 o 5 15 0 1497.25 1647.96 88.17 o 6 15 0 11.21 70.30 130.31 o 7 15 0 2.54 -14.24 123.93 o 8 15 0 704.74 601.29 153.14 o 9 15 0 268.08 395.39 413.72 o 10 15 0 808.52 843.22 174.35 o 0 16 0 2151.35 2314.48 171.13 o 1 16 0 2276.57 2363.22 101.23 o 2 16 0 1473.92 1400.10 86.83 o 3 16 0 2706.66 2735.78 117.47 o 4 16 0 2058.19 1824.29 259.47 o 5 16 0 832.06 1059.25 153.61 o 6 16 0 39.65 142.71 200.14 o 7 16 0 5836.67 6004.84 284.92 o 8 16 0 630.12 645.08 287.15 o 9 16 0 1732.88 1436.40 228.62 o 1 17 0 2168.96 2184.57 121.85 o 2 17 0 351.93 178.53 82.47 o 3 17 0 609.99 575.78 168.58 o 4 17 0 1763.55 1638.03 173.65 o 5 17 0 5.14 152.17 126.59 o 6 17 0 2771.20 2879.80 386.04 o 7 17 0 358.98 575.08 155.42 o 0 18 0 1108.25 1308.12 155.43 o 1 18 0 232.85 204.36 85.18 o 2 18 0 4731.71 4554.81 199.28 o 3 18 0 1755.80 1770.52 180.24 o 4 18 0 1019.87 1266.10 167.33 o 5 18 0 1546.31 1472.61 177.46 o -17 1 1 115.57 -145.78 154.70 o -16 1 1 330.36 145.19 162.13 o -15 1 1 1072.06 1150.66 148.34 o -14 1 1 152.66 202.06 96.95 o -13 1 1 18.80 130.21 80.90 o -12 1 1 1078.41 1071.18 74.46 o -11 1 1 150.20 188.06 58.72 o -10 1 1 4977.71 5072.64 119.93 o -9 1 1 220.19 249.67 47.07 o -8 1 1 80.68 168.03 45.22 o -7 1 1 775.91 835.00 54.69 o -6 1 1 801.14 1130.52 53.35 o -5 1 1 243.82 216.34 27.13 o -4 1 1 13887.87 14432.38 135.70 o -3 1 1 26745.25 28321.94 243.12 o -2 1 1 5792.05 6478.05 49.95 o -1 1 1 383.21 411.69 10.19 o 0 1 1 1792.96 772.60 43.30 o 1 1 1 3097.70 3110.29 30.17 o 2 1 1 2318.34 2364.14 32.27 o 3 1 1 31787.96 34813.54 271.74 o 4 1 1 36791.31 39309.70 384.05 o 5 1 1 573.32 565.93 36.44 o 6 1 1 66.21 45.53 58.61 o 7 1 1 1361.59 1355.50 62.10 o 8 1 1 3166.33 3285.47 91.37 o 9 1 1 159.74 161.77 46.44 o 10 1 1 2362.67 2437.30 86.55 o 11 1 1 357.69 401.49 61.76 o 12 1 1 440.07 461.12 66.49 o 13 1 1 2379.01 2549.71 102.13 o 14 1 1 4798.29 5113.16 172.20 o 15 1 1 258.95 180.92 90.45 o 16 1 1 0.16 55.08 107.56 o -17 2 1 6.39 40.27 119.43 o -16 2 1 2109.17 2063.28 189.11 o -15 2 1 1.20 87.38 109.99 o -14 2 1 4084.63 4531.65 163.07 o -13 2 1 290.33 306.91 91.12 o -12 2 1 4726.23 4990.67 128.77 o -11 2 1 3382.98 3485.34 104.68 o -10 2 1 6979.48 7147.70 151.53 o -9 2 1 13025.53 13007.93 206.17 o -8 2 1 10929.15 11453.22 164.15 o -7 2 1 6937.34 6897.76 112.76 o -6 2 1 3277.03 3739.96 83.47 o -5 2 1 706.89 751.70 37.80 o -4 2 1 118.25 144.56 22.67 o -3 2 1 6597.61 7040.25 80.16 o -2 2 1 29496.58 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4086.83 50.97 o -2 3 1 3304.86 3327.32 46.20 o -1 3 1 24571.30 26568.60 182.61 o 0 3 1 61298.81 62996.83 400.05 o 1 3 1 5442.13 5992.86 52.69 o 2 3 1 65131.32 68945.53 520.27 o 3 3 1 98.16 73.80 23.98 o 4 3 1 30271.87 31250.19 282.40 o 5 3 1 10960.16 11098.28 146.14 o 6 3 1 2000.56 2132.09 75.65 o 7 3 1 9590.21 9675.00 134.49 o 8 3 1 1035.77 1021.83 59.03 o 9 3 1 4459.76 4549.36 106.05 o 10 3 1 6112.02 6288.31 139.60 o 11 3 1 343.91 343.52 63.88 o 12 3 1 3703.60 3840.50 210.26 o 13 3 1 208.98 260.55 77.59 o 14 3 1 5817.09 6064.56 200.87 o 15 3 1 22.65 46.75 108.24 o 16 3 1 1301.65 1552.76 302.98 o -16 4 1 313.67 347.05 124.08 o -15 4 1 3121.23 3202.72 320.82 o -14 4 1 3235.22 3020.50 244.94 o -13 4 1 3.55 -25.06 77.13 o -12 4 1 2275.61 2176.28 99.71 o -11 4 1 2003.41 2092.66 80.43 o -10 4 1 0.81 -42.67 42.67 o -9 4 1 20059.89 20515.00 255.15 o -8 4 1 414.57 403.22 43.37 o -7 4 1 2831.16 2951.37 78.90 o -6 4 1 10557.11 10855.75 139.92 o -5 4 1 5673.30 5720.78 81.61 o -4 4 1 3854.71 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