#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/26/2212618.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_2212618_Fobs loop_ _publ_author_name 'Le Gal, Julien' 'Benoist, \'Eric' 'Gressier, Marie' 'B\'elanger-Gari\'epy, Francine' 'Beauchamp, Andr\'e L.' _publ_section_title ; Tetraphenylphosphonium [N-(2-aminophenyl)-2-(mercaptomethylcarbonylamino)ethanamido(4{-})-\k^4^S,N,N',N'']oxorhenate(V) ; _journal_coeditor_code KJ2046 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m865 _journal_page_last m867 _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 93.151 _cell_angle_gamma 90.000 _cell_length_a 10.4122 _cell_length_b 29.0410 _cell_length_c 10.1031 _exptl_crystal_F_000 1536.00 _reflns_d_resolution_high 0.8071 _[local]_cod_data_source_file kj2046Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TOUL27' _shelx_refln_list_code 4 _shelx_f_calc_maximum 329.49 _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 1 0 0 3430.14 3454.22 53.14 o 2 0 0 104345.34 102363.09 3047.65 o 3 0 0 7532.55 8106.81 124.78 o 4 0 0 61744.31 67814.96 550.97 o 5 0 0 9783.84 9775.47 235.19 o 6 0 0 1860.21 1551.78 105.05 o 7 0 0 38048.09 39075.30 853.62 o 8 0 0 9855.51 9508.63 290.92 o 9 0 0 20704.60 20962.07 436.49 o 10 0 0 4499.47 4933.68 215.68 o 11 0 0 20597.41 21513.88 397.23 o 12 0 0 3064.11 2813.33 126.63 o 1 1 0 51063.32 49920.56 994.13 o 2 1 0 7018.65 7500.32 100.73 o 3 1 0 22905.57 23543.26 206.84 o 4 1 0 25536.44 27253.73 289.57 o 5 1 0 28614.66 29861.18 566.46 o 6 1 0 31313.46 31045.96 557.45 o 7 1 0 5715.28 5212.15 141.80 o 8 1 0 12688.74 11825.30 227.07 o 9 1 0 1131.51 1037.86 88.11 o 10 1 0 11839.01 11791.04 225.42 o 11 1 0 142.64 203.52 44.38 o 12 1 0 8564.11 8352.74 146.07 o 0 2 0 52619.73 51358.93 796.19 o 1 2 0 968.92 1014.02 19.13 o 2 2 0 1098.47 1151.67 39.51 o 3 2 0 4391.44 4411.27 114.32 o 4 2 0 13925.83 14048.63 309.91 o 5 2 0 9241.37 9097.12 239.00 o 6 2 0 1212.86 889.58 61.85 o 7 2 0 20398.41 19733.29 303.28 o 8 2 0 1938.71 1670.19 97.34 o 9 2 0 5122.26 5168.02 157.58 o 10 2 0 523.58 546.85 65.80 o 11 2 0 6138.26 6145.17 151.38 o 12 2 0 2741.74 2587.97 86.13 o 1 3 0 35126.77 37357.58 163.25 o 2 3 0 416.58 501.73 19.74 o 3 3 0 33945.96 36213.03 540.96 o 4 3 0 8945.65 9853.69 345.97 o 5 3 0 38.46 77.36 22.75 o 6 3 0 2127.65 1919.66 83.26 o 7 3 0 1479.22 1326.96 81.88 o 8 3 0 6369.09 5637.26 316.30 o 9 3 0 93.17 97.72 48.81 o 10 3 0 6237.59 6443.38 169.80 o 11 3 0 279.55 222.93 44.43 o 12 3 0 3713.98 3678.67 100.07 o 0 4 0 10088.59 11334.26 211.20 o 1 4 0 208.55 246.28 18.76 o 2 4 0 3557.77 3932.53 63.70 o 3 4 0 4466.08 4701.82 116.34 o 4 4 0 119.09 193.56 32.38 o 5 4 0 5213.00 5751.88 111.59 o 6 4 0 58.03 50.99 28.22 o 7 4 0 0.64 31.03 32.63 o 8 4 0 381.25 292.66 60.81 o 9 4 0 72.65 115.06 49.27 o 10 4 0 22.67 35.92 40.29 o 11 4 0 304.98 389.16 51.38 o 12 4 0 15.41 22.87 29.36 o 1 5 0 38082.50 40788.65 403.20 o 2 5 0 4219.05 4924.77 56.44 o 3 5 0 10444.48 11534.92 220.64 o 4 5 0 64.35 128.47 23.17 o 5 5 0 10090.96 10352.51 187.20 o 6 5 0 6973.98 7184.83 153.85 o 7 5 0 40.86 52.11 43.04 o 8 5 0 1344.17 1228.58 69.51 o 9 5 0 119.23 145.36 44.73 o 10 5 0 3367.12 3535.27 128.65 o 11 5 0 148.02 173.39 41.31 o 12 5 0 2063.30 2018.11 76.96 o 0 6 0 62745.70 65923.25 481.32 o 1 6 0 7461.14 8014.28 84.47 o 2 6 0 9757.09 10228.67 120.45 o 3 6 0 39030.27 43498.50 218.62 o 4 6 0 11693.00 11999.08 258.45 o 5 6 0 45675.42 52554.93 862.03 o 6 6 0 14290.94 14606.17 218.96 o 7 6 0 25624.01 26346.03 389.09 o 8 6 0 1214.50 1160.63 69.12 o 9 6 0 2009.54 2015.49 88.63 o 10 6 0 47.08 50.27 42.52 o 11 6 0 7420.33 7375.44 161.37 o 12 6 0 3812.38 3749.85 123.69 o 1 7 0 26924.43 27593.03 420.37 o 2 7 0 2943.67 3372.52 52.56 o 3 7 0 16636.44 17665.45 448.78 o 4 7 0 1208.84 1309.34 54.43 o 5 7 0 16384.84 17468.89 316.46 o 6 7 0 15286.22 14651.27 269.38 o 7 7 0 198.72 251.88 59.03 o 8 7 0 24566.59 24534.13 281.44 o 9 7 0 932.92 926.15 67.28 o 10 7 0 11778.23 12417.96 201.06 o 11 7 0 499.20 504.16 53.94 o 12 7 0 15812.36 16332.66 195.37 o 0 8 0 49389.23 52757.17 279.01 o 1 8 0 8381.71 9274.08 154.78 o 2 8 0 31385.98 31831.66 451.60 o 3 8 0 189.95 197.48 24.01 o 4 8 0 13997.54 14539.68 275.02 o 5 8 0 7645.83 7215.44 153.86 o 6 8 0 19709.66 19578.71 315.43 o 7 8 0 31207.52 30539.58 691.35 o 8 8 0 2154.88 1921.32 84.54 o 9 8 0 12084.31 12661.11 194.84 o 10 8 0 34.14 66.68 35.67 o 11 8 0 15279.44 15626.81 226.27 o 12 8 0 3845.92 3857.47 125.30 o 1 9 0 39381.97 41448.00 292.88 o 2 9 0 9968.67 10417.56 111.80 o 3 9 0 30599.55 32241.19 436.66 o 4 9 0 61756.27 65957.05 733.60 o 5 9 0 18839.24 19273.04 257.52 o 6 9 0 29857.40 31029.52 355.03 o 7 9 0 6126.61 5802.40 183.92 o 8 9 0 37483.35 37644.71 312.45 o 9 9 0 43.70 51.88 37.26 o 10 9 0 16183.25 16449.48 207.23 o 11 9 0 1715.26 1726.41 81.64 o 12 9 0 7764.33 7695.74 267.20 o 0 10 0 61434.05 62865.57 916.33 o 1 10 0 334.08 398.58 25.18 o 2 10 0 23944.47 23786.18 179.38 o 3 10 0 466.45 621.53 43.42 o 4 10 0 9839.56 10047.12 171.42 o 5 10 0 5073.83 5027.87 139.02 o 6 10 0 474.18 551.74 62.37 o 7 10 0 8818.84 8442.20 225.81 o 8 10 0 100.13 82.51 41.05 o 9 10 0 22344.24 22204.21 237.70 o 10 10 0 2249.53 2233.09 84.51 o 11 10 0 9224.76 9108.92 165.11 o 12 10 0 535.93 512.90 84.10 o 1 11 0 9274.99 9756.08 113.77 o 2 11 0 262.46 345.35 29.61 o 3 11 0 31216.10 33919.69 420.96 o 4 11 0 4380.00 3915.07 111.73 o 5 11 0 434.31 538.97 56.12 o 6 11 0 119.75 133.34 43.56 o 7 11 0 1895.95 1689.49 114.65 o 8 11 0 2305.43 2330.06 97.54 o 9 11 0 625.87 654.92 55.35 o 10 11 0 5168.34 5025.71 116.00 o 11 11 0 1839.77 1783.15 80.72 o 12 11 0 513.88 469.96 80.98 o 0 12 0 76.13 232.16 41.64 o 1 12 0 865.67 911.26 40.23 o 2 12 0 309.43 315.66 39.00 o 3 12 0 530.54 531.90 44.51 o 4 12 0 7304.70 8113.88 161.30 o 5 12 0 539.64 499.86 56.80 o 6 12 0 5.25 31.96 38.89 o 7 12 0 0.36 45.82 40.81 o 8 12 0 417.00 437.27 54.91 o 9 12 0 2936.91 2625.34 96.42 o 10 12 0 588.79 614.35 52.69 o 11 12 0 50.50 101.27 37.99 o 12 12 0 722.36 800.95 93.33 o 1 13 0 1551.59 1655.44 53.78 o 2 13 0 1003.08 839.06 43.56 o 3 13 0 136.88 170.18 41.59 o 4 13 0 683.63 532.52 51.60 o 5 13 0 6617.15 6556.40 163.29 o 6 13 0 3742.79 3492.24 132.15 o 7 13 0 1163.58 1139.37 85.99 o 8 13 0 78.38 88.28 45.97 o 9 13 0 459.48 424.46 52.31 o 10 13 0 71.75 50.44 34.94 o 11 13 0 1329.77 1300.57 68.93 o 0 14 0 23952.26 24118.31 357.80 o 1 14 0 161.73 148.50 28.29 o 2 14 0 9246.21 8857.44 132.16 o 3 14 0 1253.61 1209.24 61.91 o 4 14 0 3761.42 3757.71 137.22 o 5 14 0 4325.01 4093.03 134.52 o 6 14 0 528.40 563.63 68.29 o 7 14 0 13910.36 14394.97 242.44 o 8 14 0 1327.97 1219.96 84.87 o 9 14 0 11262.79 11364.68 256.03 o 10 14 0 320.05 304.35 50.00 o 11 14 0 8753.27 8824.32 170.67 o 1 15 0 39209.00 38003.93 427.14 o 2 15 0 5604.26 5711.85 174.70 o 3 15 0 44515.69 46313.25 412.75 o 4 15 0 11095.59 11245.49 230.48 o 5 15 0 3212.22 2919.41 174.79 o 6 15 0 21482.37 20438.59 436.96 o 7 15 0 1524.36 1484.56 105.99 o 8 15 0 11963.08 12493.24 218.95 o 9 15 0 400.70 373.25 52.37 o 10 15 0 13964.56 14438.27 222.72 o 11 15 0 2474.83 2456.26 93.66 o 0 16 0 19502.96 18937.30 450.02 o 1 16 0 685.11 707.34 54.56 o 2 16 0 17590.27 17258.14 262.60 o 3 16 0 19759.47 19570.26 495.87 o 4 16 0 16345.96 17404.79 827.85 o 5 16 0 18723.43 18921.15 296.40 o 6 16 0 6291.63 6351.72 142.89 o 7 16 0 24416.49 25209.69 361.27 o 8 16 0 4927.75 4968.81 159.36 o 9 16 0 11815.87 11941.85 224.97 o 10 16 0 1641.14 1495.81 77.52 o 11 16 0 2870.25 2797.46 130.44 o 1 17 0 30389.98 28683.53 313.59 o 2 17 0 1636.36 1542.17 85.82 o 3 17 0 36659.89 37650.51 559.32 o 4 17 0 17713.78 18022.55 327.36 o 5 17 0 1120.35 1077.12 101.52 o 6 17 0 14209.23 14756.08 283.67 o 7 17 0 1512.67 1495.43 106.03 o 8 17 0 19065.77 19333.03 303.67 o 9 17 0 226.63 200.63 49.82 o 10 17 0 22536.26 23417.08 267.87 o 11 17 0 705.03 676.87 67.31 o 0 18 0 11219.79 10763.20 275.84 o 1 18 0 5.18 15.81 25.77 o 2 18 0 27629.88 26557.24 735.60 o 3 18 0 8484.27 7783.24 199.63 o 4 18 0 13045.39 13170.75 280.05 o 5 18 0 16144.54 15896.03 280.61 o 6 18 0 7133.34 7016.21 200.73 o 7 18 0 13769.11 13912.99 267.69 o 8 18 0 1581.23 1451.72 96.19 o 9 18 0 15088.75 15364.16 242.69 o 10 18 0 368.95 402.21 47.68 o 11 18 0 5559.95 5518.61 193.64 o 1 19 0 586.65 503.71 55.44 o 2 19 0 1382.40 1253.36 85.82 o 3 19 0 8996.60 8805.67 320.95 o 4 19 0 10667.41 10594.33 256.84 o 5 19 0 3875.45 3996.03 155.73 o 6 19 0 376.90 417.31 69.60 o 7 19 0 3261.97 3039.67 134.87 o 8 19 0 3376.75 3455.13 130.81 o 9 19 0 1292.97 1221.18 116.99 o 10 19 0 1176.80 1128.99 64.08 o 0 20 0 958.32 710.75 106.25 o 1 20 0 1051.94 991.13 77.00 o 2 20 0 1880.59 1570.96 98.09 o 3 20 0 378.75 266.75 59.17 o 4 20 0 4.74 66.37 55.00 o 5 20 0 2.49 54.09 53.66 o 6 20 0 209.68 187.47 57.62 o 7 20 0 888.77 778.89 78.77 o 8 20 0 558.43 499.15 63.23 o 9 20 0 1042.15 1029.07 72.08 o 10 20 0 16.28 50.97 31.23 o 1 21 0 870.04 616.51 102.42 o 2 21 0 149.94 109.26 49.14 o 3 21 0 2224.63 2062.75 122.56 o 4 21 0 2530.53 2489.13 130.28 o 5 21 0 448.14 491.79 74.35 o 6 21 0 2362.76 2234.37 120.22 o 7 21 0 8.34 -2.85 46.08 o 8 21 0 91.02 129.05 44.86 o 9 21 0 7.55 9.11 33.04 o 10 21 0 1016.63 1124.06 64.60 o 0 22 0 4036.08 3498.14 245.02 o 1 22 0 867.96 757.96 79.89 o 2 22 0 13962.24 12343.75 283.71 o 3 22 0 4258.69 4134.18 148.41 o 4 22 0 268.69 212.08 62.92 o 5 22 0 8353.56 8260.05 212.82 o 6 22 0 121.47 116.04 51.53 o 7 22 0 6752.78 6772.30 181.00 o 8 22 0 22.56 69.66 41.82 o 9 22 0 11822.80 12358.32 219.63 o 10 22 0 319.39 229.03 47.97 o 1 23 0 10187.58 10077.64 237.14 o 2 23 0 4153.64 3766.68 159.52 o 3 23 0 11283.16 11075.08 219.83 o 4 23 0 22292.05 22386.09 311.17 o 5 23 0 8506.22 8527.84 218.60 o 6 23 0 6941.62 6804.56 186.91 o 7 23 0 6788.51 6790.05 174.84 o 8 23 0 4117.92 4467.39 130.06 o 9 23 0 379.87 353.91 42.09 o 0 24 0 20697.38 20329.17 478.39 o 1 24 0 341.11 379.72 75.66 o 2 24 0 28219.00 29037.16 405.62 o 3 24 0 3067.91 3103.98 143.50 o 4 24 0 6710.14 6892.83 203.37 o 5 24 0 5348.01 5451.70 170.73 o 6 24 0 3627.32 3365.15 135.18 o 7 24 0 15015.12 15974.79 306.27 o 8 24 0 1180.98 1079.61 70.24 o 9 24 0 15006.96 15382.99 182.64 o 1 25 0 17059.99 16641.16 311.11 o 2 25 0 3863.80 3602.32 158.39 o 3 25 0 23336.99 24113.96 583.01 o 4 25 0 1834.47 1917.61 107.36 o 5 25 0 2769.68 2768.69 127.84 o 6 25 0 6165.26 6223.95 171.90 o 7 25 0 269.39 243.25 48.86 o 8 25 0 9174.24 9899.43 169.63 o 9 25 0 9.23 17.94 31.01 o 0 26 0 12679.67 12984.91 397.08 o 1 26 0 2051.22 1933.52 127.06 o 2 26 0 9138.66 9075.53 233.49 o 3 26 0 10772.39 10557.21 288.83 o 4 26 0 12399.64 12816.89 252.12 o 5 26 0 8661.47 9014.79 206.31 o 6 26 0 1271.66 1249.15 87.69 o 7 26 0 12426.74 13326.28 213.01 o 8 26 0 1901.66 1937.56 77.33 o 1 27 0 7033.25 6634.20 204.19 o 2 27 0 1088.69 1105.54 103.22 o 3 27 0 9768.20 9557.50 319.05 o 4 27 0 1002.13 1110.66 93.26 o 5 27 0 2998.63 3142.30 127.84 o 6 27 0 5350.28 5702.47 151.31 o 7 27 0 329.37 291.05 50.76 o 8 27 0 1398.94 1383.53 74.18 o 0 28 0 3307.80 2857.19 202.68 o 1 28 0 72.58 43.76 56.80 o 2 28 0 141.67 179.18 64.23 o 3 28 0 543.11 525.65 91.59 o 4 28 0 339.99 363.24 92.53 o 5 28 0 37.40 37.73 49.61 o 6 28 0 63.48 80.68 42.29 o 7 28 0 2753.05 2749.47 106.14 o 8 28 0 4.85 22.11 42.87 o 1 29 0 758.82 800.71 90.40 o 2 29 0 3442.95 3362.44 149.29 o 3 29 0 517.09 492.75 86.48 o 4 29 0 69.46 74.49 69.46 o 5 29 0 416.17 354.58 78.75 o 6 29 0 298.67 230.11 62.92 o 7 29 0 35.69 61.18 39.24 o 0 30 0 102.86 142.92 83.05 o 1 30 0 12.90 21.80 56.01 o 2 30 0 3570.95 3619.44 171.81 o 3 30 0 609.32 597.70 87.54 o 4 30 0 3398.32 3828.48 192.04 o 5 30 0 1404.02 1449.02 151.59 o 6 30 0 519.83 688.30 79.86 o 7 30 0 591.29 570.75 78.61 o 1 31 0 8282.89 8866.32 218.42 o 2 31 0 854.73 909.97 120.62 o 3 31 0 10694.82 11180.74 337.67 o 4 31 0 2006.95 1952.81 140.80 o 5 31 0 2721.55 2523.44 176.48 o 6 31 0 4514.73 4398.00 197.85 o 0 32 0 21073.27 23000.37 552.98 o 1 32 0 231.24 309.34 65.96 o 2 32 0 9955.34 10919.05 268.66 o 3 32 0 3413.95 3445.58 145.82 o 4 32 0 5975.39 6228.60 199.86 o 5 32 0 2832.28 3020.60 177.84 o 1 33 0 6181.11 6915.13 208.87 o 2 33 0 3742.70 3884.64 151.45 o 3 33 0 3813.13 4113.03 144.69 o 4 33 0 5015.25 4915.10 226.06 o 0 34 0 8455.82 9041.57 488.88 o 1 34 0 911.51 906.71 89.58 o 2 34 0 4975.65 5252.33 161.26 o 3 34 0 1663.67 1420.40 103.84 o 1 35 0 5361.77 5342.78 201.69 o 2 35 0 279.97 283.31 102.48 o -12 1 1 1478.58 1390.22 68.34 o -11 1 1 386.82 397.97 53.22 o -10 1 1 1849.87 1809.71 101.41 o -9 1 1 489.18 564.73 67.79 o -8 1 1 29.02 40.05 54.26 o -7 1 1 1629.53 1555.16 82.91 o -6 1 1 3260.97 2999.53 100.18 o -5 1 1 11881.88 13114.48 251.23 o -4 1 1 166.37 142.26 21.46 o -3 1 1 338.99 327.31 23.91 o -2 1 1 129.92 150.23 14.25 o -1 1 1 21156.94 22817.00 272.45 o 0 1 1 10676.02 11829.78 94.72 o 1 1 1 1575.62 1745.48 26.63 o 2 1 1 105.23 133.28 10.72 o 3 1 1 10856.06 11036.48 124.21 o 4 1 1 8049.01 8168.98 118.46 o 5 1 1 2761.03 2880.90 120.18 o 6 1 1 9718.75 10085.00 269.07 o 7 1 1 9116.53 9306.07 196.09 o 8 1 1 256.76 199.78 43.26 o 9 1 1 2805.25 2777.65 98.39 o 10 1 1 47.56 68.71 35.71 o 11 1 1 81.95 91.41 38.30 o 12 1 1 103.46 106.03 30.97 o -12 2 1 4745.14 4669.92 111.69 o -11 2 1 3163.69 3277.24 114.48 o -10 2 1 18908.35 19743.27 288.73 o -9 2 1 1506.54 1591.47 98.28 o -8 2 1 15071.46 13407.86 334.42 o -7 2 1 319.98 278.25 47.09 o -6 2 1 31319.58 32150.65 325.64 o -5 2 1 4055.97 4372.31 97.58 o -4 2 1 13044.71 13856.46 178.51 o -3 2 1 23711.19 25427.59 300.78 o -2 2 1 29280.93 31889.35 428.68 o -1 2 1 74757.82 77334.53 1223.30 o 0 2 1 683.05 805.01 15.58 o 1 2 1 90141.16 92004.81 1169.32 o 2 2 1 4968.94 5714.01 79.10 o 3 2 1 2370.40 2233.40 57.42 o 4 2 1 13.24 46.31 19.52 o 5 2 1 10658.66 11060.79 263.30 o 6 2 1 9209.89 9957.83 234.95 o 7 2 1 562.57 487.67 59.47 o 8 2 1 10480.36 10037.35 162.94 o 9 2 1 2523.79 2367.23 92.25 o 10 2 1 10875.55 10784.48 191.91 o 11 2 1 206.69 226.37 43.91 o 12 2 1 13453.79 14453.04 196.52 o -12 3 1 9081.48 9460.03 154.51 o -11 3 1 9092.15 9070.13 181.95 o -10 3 1 4376.53 4350.17 141.97 o -9 3 1 17950.10 18700.48 302.58 o -8 3 1 2826.47 2564.84 157.11 o -7 3 1 22300.04 22485.52 290.58 o -6 3 1 767.72 668.09 57.44 o -5 3 1 78339.73 82039.19 1380.56 o -4 3 1 20224.21 20892.49 251.01 o -3 3 1 20821.59 21759.38 296.61 o -2 3 1 426.27 458.38 33.74 o -1 3 1 13532.00 14388.44 183.46 o 0 3 1 59742.13 63341.74 507.88 o 1 3 1 2817.74 3215.36 40.51 o 2 3 1 93493.41 92460.66 1338.18 o 3 3 1 5504.93 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