#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2218259.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_2218259_Fobs loop_ _publ_author_name 'Wong, Richard Chee Seng' 'Ooi, Mei Lee' 'Sakurai, Hidehiro' 'Ng, Seik Weng' _publ_section_title ; Tris[2-(deuteriomethylsulfanyl)phenyl]phosphine deuteriochloroform 0.125-solvate ; _journal_coeditor_code TK2251 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o898 _journal_volume 64 _journal_year 2008 _space_group_IT_number 148 _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 23.0903 _cell_length_b 23.0903 _cell_length_c 25.1435 _exptl_crystal_F_000 5214.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file tk2251Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' R-3' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1048.42 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 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 2 0 5420.57 765.10 214.49 o 0 3 0 4516.75 4034.33 130.51 o -2 4 0 937.66 1150.17 86.91 o -4 5 0 69271.83 68393.41 1481.91 o -1 5 0 1898.44 2961.31 185.77 o -3 6 0 158019.78 156909.33 3117.59 o 0 6 0 106560.45 106198.02 2274.83 o -5 7 0 19987.40 20336.81 542.27 o -2 7 0 6137.05 5504.45 213.72 o -7 8 0 3238.20 4626.33 233.13 o -4 8 0 52717.46 54741.89 1113.58 o -1 8 0 436717.91 426057.69 8810.84 o -6 9 0 27797.19 29245.36 749.80 o -3 9 0 87130.24 93514.41 2074.34 o 0 9 0 2657.09 3359.50 216.63 o -8 10 0 422.04 644.89 144.09 o -5 10 0 134796.28 129993.22 2654.12 o -2 10 0 1330.43 2229.44 177.63 o -10 11 0 31422.38 33849.06 880.28 o -7 11 0 11677.96 13473.69 437.48 o -4 11 0 26612.91 25221.97 792.41 o -1 11 0 10373.74 10038.88 385.75 o -9 12 0 52493.86 52205.88 1273.07 o -6 12 0 22303.37 22873.44 629.04 o -3 12 0 40858.85 39661.88 1111.53 o 0 12 0 3762.38 3388.51 325.08 o -11 13 0 85087.35 79954.77 1984.65 o -8 13 0 57.61 -4.24 140.72 o -5 13 0 1911.82 528.74 192.87 o -2 13 0 169.30 425.68 151.27 o -13 14 0 640.43 666.91 191.25 o -10 14 0 38275.40 38734.80 973.73 o -7 14 0 21746.49 24716.31 821.41 o -4 14 0 809.34 603.34 212.48 o -1 14 0 4.01 -31.50 156.70 o -12 15 0 21153.39 21496.25 622.46 o -9 15 0 105090.47 94329.84 2063.75 o -6 15 0 7697.02 7618.22 434.98 o -3 15 0 3.25 236.08 219.66 o 0 15 0 808.24 596.87 233.60 o -14 16 0 34240.93 32032.15 920.09 o -11 16 0 35693.96 38356.20 933.35 o -8 16 0 2346.27 2430.48 291.15 o -5 16 0 11332.20 11007.79 816.65 o -2 16 0 91437.88 93294.54 2378.16 o -16 17 0 984.33 1097.28 303.72 o -13 17 0 72290.41 70294.84 1543.61 o -10 17 0 6604.03 7484.99 496.71 o -7 17 0 239.63 811.00 248.99 o -4 17 0 5659.65 5877.06 462.26 o -1 17 0 7392.46 7658.13 531.69 o -15 18 0 58.66 -76.41 224.33 o -12 18 0 517.94 904.59 286.52 o -9 18 0 16287.71 15939.10 674.20 o -6 18 0 87478.65 84371.07 2219.43 o -3 18 0 10786.99 9108.37 583.21 o 0 18 0 1335.00 1284.78 347.91 o -17 19 0 6731.74 6595.68 601.14 o -14 19 0 3448.40 3107.89 363.87 o -11 19 0 602.76 1235.04 290.48 o -8 19 0 9618.58 8786.92 579.45 o -5 19 0 628.53 1300.77 336.04 o -2 19 0 253.87 230.28 296.92 o -19 20 0 26751.44 22151.16 1192.86 o -16 20 0 110.02 108.86 325.07 o -13 20 0 38.62 137.09 252.00 o -10 20 0 25681.42 22808.46 1018.13 o -7 20 0 899.78 996.12 329.78 o -4 20 0 19.26 414.97 310.10 o -1 20 0 11998.62 12864.45 790.80 o -18 21 0 7244.37 5724.58 605.08 o -15 21 0 3123.48 2650.64 509.90 o -12 21 0 96.24 142.46 269.86 o -9 21 0 9.85 269.14 293.65 o -6 21 0 3997.99 2644.52 415.22 o -3 21 0 1314.86 1095.10 365.76 o 0 21 0 11793.06 12431.26 954.39 o -20 22 0 27704.01 29115.76 1317.63 o -17 22 0 511.66 1355.18 419.51 o -14 22 0 770.51 956.36 315.60 o -11 22 0 2734.85 2023.61 473.05 o -8 22 0 3260.76 3286.96 452.46 o -5 22 0 331.28 978.99 368.66 o -2 22 0 4172.96 3967.05 609.94 o -22 23 0 103.38 305.07 423.15 o -19 23 0 13661.12 13550.13 915.38 o -16 23 0 81.10 51.15 352.69 o -13 23 0 8751.05 9782.35 888.01 o -10 23 0 14.17 62.46 322.69 o -7 23 0 1891.92 1835.40 404.70 o -4 23 0 1197.09 1485.31 412.03 o -1 23 0 3617.62 3612.40 652.98 o -21 24 0 1791.38 1077.64 477.78 o -18 24 0 330.85 354.16 423.55 o -15 24 0 1.45 615.92 408.80 o -12 24 0 5173.40 5313.72 558.96 o -9 24 0 803.27 587.35 364.16 o -6 24 0 12178.87 12119.92 826.43 o -3 24 0 9248.47 7798.02 965.47 o 0 24 0 53.85 -381.95 435.32 o -23 25 0 7439.68 8933.98 834.30 o -20 25 0 8445.65 9674.20 1086.48 o -17 25 0 643.56 -14.64 408.68 o -14 25 0 16453.91 16418.50 1003.02 o -11 25 0 6536.52 7538.15 657.30 o -8 25 0 3121.44 2645.99 485.21 o -5 25 0 3694.57 2197.77 534.50 o -2 25 0 3073.23 4368.47 733.51 o -25 26 0 995.52 1063.66 822.58 o -22 26 0 2588.43 5135.33 700.57 o -19 26 0 425.61 89.31 441.15 o -16 26 0 15397.87 15190.20 1005.14 o -13 26 0 681.56 1230.35 436.93 o -10 26 0 1106.27 585.05 404.89 o -7 26 0 5827.61 5221.96 594.96 o -4 26 0 4181.85 3285.69 676.91 o -1 26 0 8048.24 8840.72 1689.67 o -24 27 0 19.52 381.07 951.34 o -21 27 0 603.33 1128.89 527.82 o -18 27 0 8044.75 8819.03 844.32 o -15 27 0 8737.71 11057.03 1207.66 o -12 27 0 27.09 120.66 408.24 o -9 27 0 886.64 1239.44 472.12 o -6 27 0 1887.28 2007.65 629.55 o -3 27 0 66.64 1125.05 977.21 o -23 28 0 317.48 1002.84 1013.59 o -20 28 0 59.82 67.77 502.73 o -17 28 0 674.23 1130.74 530.29 o -14 28 0 319.54 417.14 535.84 o -11 28 0 20272.02 19996.71 1066.56 o -8 28 0 2487.99 3167.62 683.81 o -5 28 0 100.30 1172.93 983.61 o -19 29 0 32.52 -177.10 898.14 o -16 29 0 778.41 964.31 773.03 o -13 29 0 685.14 456.92 570.63 o -10 29 0 2256.92 2821.80 704.36 o -15 30 0 75.47 -298.99 892.41 o -1 1 1 4970.93 -17.04 11.36 o -3 2 1 140558.13 141446.20 2780.11 o 0 2 1 132.26 -80.98 53.99 o -5 3 1 364870.00 368347.94 8139.22 o -2 3 1 41820.29 44472.02 969.66 o 1 3 1 98898.14 99042.16 1780.96 o -7 4 1 140376.95 138089.20 2946.97 o -4 4 1 24.99 53.34 72.26 o -1 4 1 95578.42 92799.22 1607.01 o 2 4 1 163132.78 168921.50 3354.71 o -9 5 1 1179.15 1693.99 169.00 o -6 5 1 3832.53 3301.08 207.59 o -3 5 1 12487.52 12620.33 332.77 o 0 5 1 549025.56 557282.50 10790.40 o 3 5 1 672.57 567.20 119.99 o -11 6 1 45127.34 44209.97 1093.23 o -8 6 1 4285.69 3574.99 226.72 o -5 6 1 323.01 746.28 132.66 o -2 6 1 143947.88 141957.97 3199.75 o 1 6 1 1073.93 1787.05 186.03 o 4 6 1 175942.83 172773.41 3482.27 o -13 7 1 74671.30 71100.66 1485.63 o -10 7 1 787.49 1090.34 170.55 o -7 7 1 44608.19 47822.38 1107.95 o -4 7 1 50335.38 47612.11 1030.47 o -1 7 1 8683.42 8612.53 284.35 o 2 7 1 1185.95 2291.41 161.96 o 5 7 1 1063.45 1149.04 170.73 o -15 8 1 2827.95 3750.46 349.42 o -12 8 1 61193.34 61428.06 1568.52 o -9 8 1 19323.21 18164.79 525.95 o -6 8 1 58081.79 55097.11 1345.31 o -3 8 1 13291.46 11842.13 404.11 o 0 8 1 6745.08 6799.25 269.48 o 3 8 1 10050.77 9295.83 331.28 o 6 8 1 277.66 276.52 141.19 o -17 9 1 630.01 891.53 249.87 o -14 9 1 45956.52 48090.01 1301.59 o -11 9 1 7691.46 9939.55 427.69 o -8 9 1 5623.17 4573.22 275.03 o -5 9 1 87672.52 91322.90 1898.83 o -2 9 1 62008.70 52482.23 1224.44 o 1 9 1 65.19 8.85 121.91 o 4 9 1 27970.11 25629.64 652.15 o 7 9 1 6593.37 7791.96 436.54 o -19 10 1 1504.52 1699.64 360.67 o -16 10 1 22670.18 22870.94 841.24 o -13 10 1 795.09 1362.40 297.47 o -10 10 1 1077.70 1367.18 172.91 o -7 10 1 259.26 917.34 161.55 o -4 10 1 30047.21 32227.31 849.34 o -1 10 1 9337.91 10358.76 360.80 o 2 10 1 2945.51 4013.91 252.19 o 5 10 1 58637.74 55268.25 1224.51 o 8 10 1 45898.97 43112.47 1215.64 o -21 11 1 20545.27 17988.61 787.57 o -18 11 1 4660.79 4517.20 421.32 o -15 11 1 83946.84 79083.38 1879.52 o -12 11 1 7222.79 6582.16 325.66 o -9 11 1 11121.90 11240.29 447.29 o -6 11 1 2798.22 2751.55 197.97 o -3 11 1 4630.95 5624.67 343.63 o 0 11 1 4692.84 6558.31 305.26 o 3 11 1 64384.65 66164.09 1419.51 o 6 11 1 1068.26 1137.23 231.14 o 9 11 1 1407.76 1960.32 374.08 o -23 12 1 27014.37 29711.76 1150.69 o -20 12 1 4848.10 4281.17 440.72 o -17 12 1 1585.60 966.70 287.20 o -14 12 1 528.49 936.48 224.63 o -11 12 1 17746.78 16260.96 545.90 o -8 12 1 32527.79 30107.43 770.58 o -5 12 1 22695.55 24526.90 723.94 o -2 12 1 111.08 211.28 128.73 o 1 12 1 17143.05 18579.49 574.76 o 4 12 1 15509.20 16706.06 545.04 o 7 12 1 398.92 2.66 241.85 o 10 12 1 38995.72 35612.63 1176.38 o -25 13 1 474.13 910.62 386.18 o -22 13 1 1425.34 1213.84 347.65 o -19 13 1 24063.55 22116.71 1062.86 o -16 13 1 16457.84 13287.71 637.86 o -13 13 1 18671.28 18877.89 625.42 o -10 13 1 218.53 707.36 174.25 o -7 13 1 375.62 901.12 189.38 o -4 13 1 19087.88 19006.57 689.85 o -1 13 1 76931.91 72133.23 1588.87 o 2 13 1 9650.90 9480.55 423.91 o 5 13 1 11.52 -130.35 228.66 o 8 13 1 1290.60 1323.39 319.53 o 11 13 1 8794.56 7620.66 575.79 o -27 14 1 71.57 457.21 422.48 o -24 14 1 1385.70 1190.75 399.22 o -21 14 1 4618.68 5689.19 504.86 o -18 14 1 5722.90 5124.56 466.10 o -15 14 1 23607.82 22392.09 803.09 o -12 14 1 8214.11 8823.90 413.85 o -9 14 1 513.54 1056.26 185.15 o -6 14 1 94065.52 90746.56 2116.49 o -3 14 1 17862.57 19078.87 720.67 o 0 14 1 8131.69 9296.32 600.67 o 3 14 1 427.57 899.60 220.94 o 6 14 1 8745.33 9035.39 551.86 o 9 14 1 346.57 737.75 331.47 o 12 14 1 16607.70 17906.49 1233.43 o -29 15 1 104.40 435.16 544.32 o -26 15 1 9525.65 9913.64 1066.78 o -23 15 1 3158.10 2777.68 813.29 o -20 15 1 2049.65 1146.88 338.87 o -17 15 1 118421.46 106615.77 2697.71 o -14 15 1 101358.67 98625.52 2278.70 o -11 15 1 23765.63 23507.58 702.66 o -8 15 1 46486.82 44279.61 1184.06 o -5 15 1 26027.78 24196.39 845.20 o -2 15 1 792.33 1632.28 243.78 o 1 15 1 2410.14 1982.43 288.23 o 4 15 1 4077.66 4042.80 434.10 o 7 15 1 1041.88 688.30 534.63 o 10 15 1 496.48 352.14 409.09 o 13 15 1 2297.60 2413.89 643.02 o -28 16 1 1524.40 1269.43 587.43 o -25 16 1 10962.63 8480.57 686.45 o -22 16 1 549.42 566.55 341.34 o -19 16 1 48744.34 41929.82 1328.10 o -16 16 1 925.72 1566.76 378.93 o -13 16 1 1372.04 1252.79 232.16 o -10 16 1 80081.41 70067.68 1613.58 o -7 16 1 13635.44 12208.18 550.50 o -4 16 1 495.05 846.21 359.76 o -1 16 1 15.75 244.89 242.53 o 2 16 1 5662.07 5796.95 548.03 o 5 16 1 360.56 395.10 345.84 o 8 16 1 982.87 673.60 418.76 o 11 16 1 1906.38 2472.04 559.91 o -27 17 1 591.38 225.92 433.38 o -24 17 1 7989.40 7826.27 653.00 o -21 17 1 645.40 538.84 325.38 o -18 17 1 27.24 -65.76 266.30 o -15 17 1 11218.56 10012.75 687.63 o 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522.93 o -4 19 1 12.81 847.07 323.72 o -1 19 1 484.70 144.64 298.00 o 2 19 1 2989.29 2053.02 459.07 o 5 19 1 9275.41 9404.22 797.69 o 8 19 1 134.30 982.64 496.55 o -27 20 1 7378.95 8040.10 800.46 o -24 20 1 1077.60 658.84 454.33 o -21 20 1 8404.80 7261.02 753.37 o -18 20 1 40.89 185.34 333.77 o -15 20 1 384.70 493.32 304.15 o -12 20 1 584.40 1442.28 332.64 o -9 20 1 1233.99 1347.22 307.19 o -6 20 1 10.78 552.47 296.37 o -3 20 1 2983.31 3184.70 486.30 o 0 20 1 167.23 614.13 414.96 o 3 20 1 6588.00 5448.30 735.51 o 6 20 1 148.27 162.28 454.74 o 9 20 1 2144.11 2180.79 1140.92 o -29 21 1 0.92 -1238.10 825.40 o -26 21 1 531.68 551.39 510.56 o -23 21 1 9891.68 10521.08 1164.62 o -20 21 1 19197.10 19012.20 1137.91 o -17 21 1 5302.63 6177.74 614.30 o -14 21 1 18022.51 18603.08 787.60 o -11 21 1 1337.36 1280.74 317.72 o -8 21 1 2879.95 3039.77 416.61 o -5 21 1 22596.05 24443.26 1005.38 o -2 21 1 198.75 383.87 342.08 o 1 21 1 3867.67 3762.97 571.16 o 4 21 1 316.47 509.47 460.03 o 7 21 1 391.79 919.46 558.52 o -28 22 1 305.96 -79.97 696.15 o -25 22 1 7130.31 7973.00 867.33 o -22 22 1 16532.62 16494.74 1121.36 o -19 22 1 1529.00 1086.25 421.58 o -16 22 1 1706.06 1301.66 409.41 o -13 22 1 14196.28 14118.98 707.47 o -10 22 1 396.43 667.18 335.35 o -7 22 1 28720.62 26823.49 1068.89 o -4 22 1 31.95 92.07 318.97 o -1 22 1 936.63 1172.55 479.90 o 2 22 1 99.71 14.62 435.76 o 5 22 1 409.91 195.76 484.83 o -27 23 1 2026.51 2260.97 667.71 o -24 23 1 84.50 476.11 516.42 o -21 23 1 1452.86 736.34 448.66 o -18 23 1 14495.33 16079.72 1108.38 o -15 23 1 1376.50 1901.95 899.16 o -12 23 1 1945.46 1187.34 348.24 o -9 23 1 7696.44 7021.97 593.05 o -6 23 1 6668.38 7475.38 625.75 o -3 23 1 2442.26 1637.24 591.02 o 0 23 1 273.47 417.49 465.17 o 3 23 1 909.87 199.77 503.19 o -26 24 1 1.56 415.19 553.82 o -23 24 1 440.34 301.89 459.04 o -20 24 1 19110.70 16182.04 1022.52 o -17 24 1 316.31 540.45 395.90 o -14 24 1 123.25 456.15 361.11 o -11 24 1 22039.17 20856.36 968.36 o -8 24 1 4036.47 5180.26 564.03 o -5 24 1 5.73 427.98 388.26 o -2 24 1 989.60 1395.25 551.20 o 1 24 1 2496.56 2475.92 612.71 o -25 25 1 156.82 396.98 509.71 o -22 25 1 4743.61 4584.36 670.76 o -19 25 1 2234.45 1784.79 496.63 o -16 25 1 1323.26 818.11 444.63 o -13 25 1 37.52 130.45 329.06 o -10 25 1 1382.06 1689.15 432.60 o -7 25 1 5105.27 5190.11 585.93 o -4 25 1 6.17 350.84 484.41 o -1 25 1 2684.37 3018.45 619.28 o -24 26 1 3745.97 3517.14 799.59 o -21 26 1 99.06 -470.38 439.10 o -18 26 1 583.69 527.21 547.69 o -15 26 1 2923.17 3629.99 615.65 o -12 26 1 147.14 700.57 405.30 o -9 26 1 2163.24 2209.88 481.40 o -6 26 1 11.89 -522.26 385.27 o -3 26 1 135.89 476.51 549.40 o -23 27 1 255.20 201.01 517.41 o -20 27 1 6011.19 8093.94 1071.54 o -17 27 1 1919.87 1989.36 562.72 o -14 27 1 229.29 -193.57 482.35 o -11 27 1 5153.82 5056.16 598.98 o -8 27 1 2919.78 1507.65 488.95 o -5 27 1 6353.51 6788.93 863.64 o -22 28 1 661.17 1435.41 825.27 o -19 28 1 1197.74 938.87 525.00 o -16 28 1 60.37 92.85 477.77 o -13 28 1 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