#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/26/2012646.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_2012646_Fobs loop_ _publ_author_name 'Rabis, Annegrit' 'Ziemer, Burkhard' 'Wulff-Molder, Dirk' 'Meisel, Manfred' 'Beck, Sebastian' _publ_section_title ; Triorganophosphine--dithiomonometaphosphoryl halides ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o247 _journal_page_last o250 _journal_volume 58 _journal_year 2002 _space_group_IT_number 165 _symmetry_space_group_name_Hall '-P 3 2"c' _symmetry_space_group_name_H-M 'P -3 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 11.5216 _cell_length_b 11.5216 _cell_length_c 13.4501 _exptl_crystal_F_000 688.00 _reflns_d_resolution_high 0.8043 _[local]_cod_data_source_file ln1136IIIsup4.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' RABIS3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 199.63 _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' 'y, x, -z+1/2' '-x+y, -x, z' '-x, -x+y, -z+1/2' 'x-y, -y, -z+1/2' '-x, -y, -z' 'y, -x+y, -z' '-y, -x, z-1/2' 'x-y, x, -z' 'x, x-y, z-1/2' '-x+y, y, 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 2 0 15038.98 14480.65 1134.67 o 0 2 0 2491.80 2397.81 93.30 o -1 3 0 1644.38 1609.31 52.83 o 0 3 0 3188.31 3389.09 85.61 o -2 4 0 788.95 797.73 58.32 o -1 4 0 3409.08 3506.71 53.53 o 0 4 0 10374.17 10476.50 103.83 o -2 5 0 596.76 527.37 37.41 o -1 5 0 6057.35 5883.08 121.97 o 0 5 0 2309.49 2279.60 58.07 o -3 6 0 15358.03 15758.67 313.35 o -2 6 0 3546.73 3527.51 105.25 o -1 6 0 577.77 583.55 41.45 o 0 6 0 6797.66 6816.90 204.18 o -3 7 0 1078.49 1052.08 41.44 o -2 7 0 6233.35 6025.93 138.52 o -1 7 0 6001.72 6219.08 92.51 o 0 7 0 30.27 31.09 55.01 o -4 8 0 1560.71 1543.19 70.68 o -3 8 0 3857.88 3847.79 67.65 o -2 8 0 14.73 -4.87 31.72 o -1 8 0 1216.24 1218.97 46.29 o 0 8 0 3013.70 2806.62 123.36 o -4 9 0 18.97 20.66 43.44 o -3 9 0 581.27 610.80 49.87 o -2 9 0 14.05 22.40 42.00 o -1 9 0 1914.32 1838.27 50.79 o 0 9 0 16.80 25.75 74.06 o -5 10 0 42.12 -0.84 66.90 o -4 10 0 0.22 6.00 36.93 o -3 10 0 514.87 458.21 47.49 o -2 10 0 700.15 775.74 53.59 o -1 10 0 76.51 85.48 51.59 o 0 10 0 638.32 610.53 77.95 o -5 11 0 0.54 41.25 48.02 o -4 11 0 1319.08 1375.90 60.31 o -3 11 0 1036.17 1056.87 58.67 o -2 11 0 543.88 571.05 55.17 o -1 11 0 900.21 846.10 60.97 o 0 11 0 1578.22 1791.37 93.91 o -6 12 0 95.95 8.09 92.37 o -5 12 0 275.02 303.17 63.30 o -4 12 0 899.54 919.66 67.14 o -3 12 0 4060.31 4151.89 107.37 o -2 12 0 747.85 845.16 67.54 o -1 12 0 468.70 556.44 79.35 o 0 12 0 8.62 16.11 96.32 o -6 13 0 90.30 145.05 76.39 o -5 13 0 1218.93 1380.31 90.80 o -4 13 0 624.24 674.97 79.75 o -3 13 0 219.28 201.11 62.92 o -2 13 0 334.21 337.92 70.46 o -7 14 0 5.54 63.72 153.66 o -6 14 0 37.19 208.03 74.85 o -5 14 0 182.30 407.42 114.27 o -1 2 1 187.71 159.63 45.26 o -2 3 1 8515.13 8768.03 192.83 o -1 3 1 469.36 520.85 49.17 o -3 4 1 1925.25 1876.51 46.75 o -2 4 1 7357.82 7686.70 342.36 o -1 4 1 1838.53 1719.88 72.81 o -4 5 1 82.90 51.72 31.81 o -3 5 1 5333.75 5370.51 93.32 o -2 5 1 2410.20 2585.69 46.31 o -1 5 1 6271.17 6108.43 163.66 o -5 6 1 846.68 896.73 39.92 o -4 6 1 2698.39 2641.36 55.05 o -3 6 1 9.45 -3.82 34.37 o -2 6 1 415.76 425.70 45.62 o -1 6 1 6398.53 6378.31 113.45 o -6 7 1 277.20 247.12 35.34 o -5 7 1 11394.05 11320.99 434.80 o -4 7 1 1656.15 1644.08 47.31 o -3 7 1 1055.40 1105.59 50.20 o -2 7 1 2758.20 2773.22 50.14 o -1 7 1 349.10 353.36 38.60 o -7 8 1 1680.88 1669.98 50.74 o -6 8 1 3736.13 3658.61 118.47 o -5 8 1 1017.65 920.30 44.84 o -4 8 1 529.77 517.12 38.25 o -3 8 1 312.28 302.53 35.24 o -2 8 1 1582.23 1500.69 54.39 o -1 8 1 34.25 14.42 44.17 o -8 9 1 812.81 743.71 45.10 o -7 9 1 348.95 359.50 45.74 o -6 9 1 10.95 -15.96 38.74 o -5 9 1 1306.49 1340.45 56.34 o -4 9 1 122.70 121.89 43.44 o -3 9 1 18.76 -0.94 43.28 o -2 9 1 243.66 246.99 45.00 o -1 9 1 280.59 222.53 43.23 o -9 10 1 397.90 397.18 48.76 o -8 10 1 187.70 222.20 52.49 o -7 10 1 67.70 64.37 39.01 o -6 10 1 0.13 15.52 41.52 o -5 10 1 1894.53 1847.55 51.46 o -4 10 1 1699.61 1653.01 51.54 o -3 10 1 1202.26 1079.90 48.05 o -2 10 1 2467.89 2440.49 75.62 o -1 10 1 124.82 166.29 56.21 o -10 11 1 11.16 27.00 56.08 o -9 11 1 42.37 9.08 53.87 o -8 11 1 716.82 732.79 54.41 o -7 11 1 1290.01 1174.55 55.56 o -6 11 1 1762.06 1848.83 60.34 o -5 11 1 537.48 584.49 54.51 o -4 11 1 28.98 39.77 57.26 o -3 11 1 0.02 -2.17 53.70 o -2 11 1 286.52 351.28 54.71 o -1 11 1 165.76 165.19 65.97 o -11 12 1 16.59 58.59 62.16 o -10 12 1 5.05 13.13 62.96 o -9 12 1 44.39 37.27 60.23 o -8 12 1 26.97 63.37 54.64 o -7 12 1 41.76 31.35 55.97 o -6 12 1 1.34 19.88 63.68 o -5 12 1 14.50 -12.54 64.27 o -4 12 1 0.90 -37.62 66.43 o -3 12 1 3.38 71.30 53.53 o -2 12 1 36.37 17.95 65.96 o -1 12 1 2.93 -3.45 70.05 o -11 13 1 56.17 134.85 72.79 o -10 13 1 103.26 47.87 65.73 o -9 13 1 269.95 374.30 67.79 o -8 13 1 324.06 322.28 67.11 o -7 13 1 765.46 890.38 73.79 o -6 13 1 427.28 517.36 72.69 o -5 13 1 2.55 -6.25 72.39 o -4 13 1 136.57 125.53 69.72 o -3 13 1 369.96 312.24 63.97 o -2 13 1 149.75 191.31 89.08 o -9 14 1 1.88 205.14 205.86 o -8 14 1 1.63 167.07 98.98 o -7 14 1 163.01 158.22 79.15 o -6 14 1 843.61 1142.52 108.22 o 0 0 2 2363.83 2292.55 123.89 o -1 1 2 4064.62 3944.16 126.21 o 0 1 2 3176.59 3031.49 95.22 o -2 2 2 3181.10 3293.85 107.81 o -1 2 2 896.21 860.45 54.25 o 0 2 2 32447.30 32486.90 859.81 o -3 3 2 3037.20 3109.53 77.44 o -2 3 2 9006.13 9468.89 228.35 o -1 3 2 7730.69 7837.17 180.78 o 0 3 2 28370.26 28876.24 803.99 o -4 4 2 3789.08 3480.57 86.43 o -3 4 2 758.52 735.15 37.79 o -2 4 2 3908.85 4109.49 64.26 o -1 4 2 8143.41 8396.21 152.53 o 0 4 2 2893.90 2898.07 70.95 o -5 5 2 42.07 59.78 48.41 o -4 5 2 458.77 462.71 33.17 o -3 5 2 420.42 411.07 32.60 o -2 5 2 258.04 253.25 34.21 o -1 5 2 7089.08 7168.52 105.55 o 0 5 2 586.65 685.15 53.67 o -6 6 2 1521.25 1549.48 58.11 o -5 6 2 5071.87 5112.36 107.23 o -4 6 2 1626.40 1654.45 45.12 o -3 6 2 121.47 181.39 37.83 o -2 6 2 1811.18 1943.89 50.45 o -1 6 2 2283.65 2290.85 50.35 o 0 6 2 28.29 -17.19 49.88 o -7 7 2 259.85 223.08 52.60 o -6 7 2 223.83 204.31 35.33 o -5 7 2 5241.78 5163.61 157.55 o -4 7 2 2810.70 2823.48 84.59 o -3 7 2 1259.88 1269.02 42.54 o -2 7 2 1388.01 1382.72 46.23 o -1 7 2 40.68 24.62 38.82 o 0 7 2 837.12 777.72 54.12 o -8 8 2 849.86 946.35 76.63 o -7 8 2 1543.12 1608.78 51.41 o -6 8 2 509.90 499.87 40.68 o -5 8 2 100.97 92.11 33.48 o -4 8 2 389.42 433.61 38.92 o -3 8 2 47.81 46.89 36.62 o -2 8 2 983.74 984.55 45.68 o -1 8 2 672.99 709.36 49.60 o 0 8 2 55.77 37.80 61.81 o -9 9 2 745.90 694.64 71.97 o -8 9 2 702.00 650.72 41.39 o -7 9 2 1138.24 1062.22 47.29 o -6 9 2 4281.92 4212.96 179.28 o -5 9 2 75.96 70.16 44.46 o -4 9 2 1413.37 1381.61 54.95 o -3 9 2 0.84 16.11 43.95 o -2 9 2 36.17 40.58 39.12 o -1 9 2 921.49 820.46 48.29 o 0 9 2 4850.05 4965.71 137.39 o -10 10 2 499.65 584.97 73.76 o -9 10 2 35.58 -12.42 49.41 o -8 10 2 476.22 419.44 49.82 o -7 10 2 562.88 490.24 53.21 o -6 10 2 1065.12 1051.54 53.11 o -5 10 2 755.10 763.76 54.43 o -4 10 2 549.69 566.52 49.74 o -3 10 2 3.28 -27.42 46.10 o -2 10 2 2164.41 2164.80 62.47 o -1 10 2 2156.37 2130.22 59.64 o 0 10 2 619.31 495.14 79.12 o -11 11 2 458.30 446.68 82.05 o -10 11 2 204.43 259.43 55.92 o -9 11 2 168.53 238.87 67.01 o -8 11 2 373.31 352.42 46.10 o -7 11 2 604.06 619.79 50.57 o -6 11 2 186.04 183.47 51.49 o -5 11 2 169.07 198.83 56.11 o -4 11 2 2.97 -50.06 50.06 o -3 11 2 1008.23 1068.86 60.15 o -2 11 2 560.05 621.86 64.20 o -1 11 2 199.80 166.23 66.19 o 0 11 2 101.52 126.84 100.62 o -12 12 2 1891.77 2080.83 127.77 o -11 12 2 392.65 355.97 70.86 o -10 12 2 111.47 113.31 66.09 o -9 12 2 5.01 -28.33 56.02 o -8 12 2 792.50 847.94 56.16 o -7 12 2 6.79 76.27 62.10 o -6 12 2 203.51 282.77 62.26 o -5 12 2 21.50 36.05 62.88 o -4 12 2 294.97 276.98 67.53 o -3 12 2 1.95 30.98 60.54 o -2 12 2 104.65 164.71 64.78 o -1 12 2 123.45 40.24 68.32 o 0 12 2 94.59 110.55 125.12 o -11 13 2 570.06 359.20 144.80 o -10 13 2 312.75 283.25 63.76 o -9 13 2 95.69 71.21 68.86 o -8 13 2 649.17 710.02 69.59 o -7 13 2 14.37 35.15 72.83 o -6 13 2 201.16 149.86 77.22 o -5 13 2 2.54 20.95 72.88 o -4 13 2 238.09 278.10 70.92 o -3 13 2 37.52 31.38 70.97 o -2 13 2 8.35 -2.12 101.33 o -8 14 2 217.26 377.02 135.91 o -7 14 2 162.88 335.74 133.40 o -6 14 2 16.23 -34.98 135.73 o -1 2 3 2214.43 2333.14 56.51 o -2 3 3 592.74 550.65 35.23 o -1 3 3 4602.53 4616.57 78.08 o -3 4 3 158.63 130.05 32.66 o -2 4 3 11159.26 11086.21 305.77 o -1 4 3 616.24 637.61 35.96 o -4 5 3 505.67 476.26 32.80 o -3 5 3 3942.08 3946.54 63.83 o -2 5 3 1814.15 1660.37 44.28 o -1 5 3 165.34 189.39 30.34 o -5 6 3 4896.00 4870.79 117.00 o -4 6 3 4018.67 4088.48 71.50 o -3 6 3 40.25 1.20 42.02 o -2 6 3 3575.71 3541.00 54.53 o -1 6 3 86.00 80.05 36.05 o -6 7 3 3265.89 3233.16 71.04 o -5 7 3 20.46 1.55 31.10 o -4 7 3 364.79 354.01 40.13 o -3 7 3 237.16 243.16 40.61 o -2 7 3 7598.45 7535.90 102.06 o -1 7 3 4539.12 4364.72 146.99 o -7 8 3 232.80 207.78 42.15 o -6 8 3 862.87 884.18 46.95 o -5 8 3 843.46 877.24 43.78 o -4 8 3 118.15 120.58 34.64 o -3 8 3 2794.01 2755.26 57.67 o -2 8 3 166.99 169.63 45.71 o -1 8 3 2377.38 2284.98 100.10 o -8 9 3 751.21 749.22 41.58 o -7 9 3 15.79 27.23 36.99 o -6 9 3 0.43 5.46 42.17 o -5 9 3 19.43 49.21 44.88 o -4 9 3 549.47 488.30 45.62 o -3 9 3 11.65 -5.65 42.60 o -2 9 3 6.09 8.76 45.87 o -1 9 3 438.42 481.91 46.66 o -9 10 3 183.06 179.51 48.76 o -8 10 3 735.92 669.53 49.65 o -7 10 3 1342.09 1338.77 59.00 o -6 10 3 1312.90 1321.35 61.81 o -5 10 3 3350.14 3257.40 66.62 o -4 10 3 1306.12 1411.79 65.43 o -3 10 3 266.65 294.57 52.22 o -2 10 3 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2338.06 43.58 o 0 2 4 13.93 9.07 42.66 o -3 3 4 10664.50 10943.61 250.20 o -2 3 4 89.82 82.89 30.14 o -1 3 4 3314.05 3174.17 45.97 o 0 3 4 361.30 456.97 41.99 o -4 4 4 609.92 533.22 47.90 o -3 4 4 4545.56 4542.77 87.72 o -2 4 4 569.08 561.41 34.47 o -1 4 4 2194.38 2211.98 40.65 o 0 4 4 5070.87 4417.73 129.22 o -5 5 4 38.24 38.96 52.16 o -4 5 4 5.34 26.61 36.25 o -3 5 4 245.55 227.32 37.88 o -2 5 4 571.02 698.14 41.09 o -1 5 4 2582.86 2586.69 52.23 o 0 5 4 3319.41 3229.50 64.29 o -6 6 4 4246.53 4221.74 166.73 o -5 6 4 2696.18 2681.71 88.56 o -4 6 4 55.37 60.81 36.19 o -3 6 4 4000.70 3990.00 60.78 o -2 6 4 4734.37 4568.17 76.51 o -1 6 4 1469.18 1433.48 43.85 o 0 6 4 5.75 -3.67 49.14 o -7 7 4 19.49 38.52 59.89 o -6 7 4 725.95 718.06 35.99 o -5 7 4 4093.62 3928.36 83.76 o -4 7 4 2866.40 2871.71 70.20 o -3 7 4 631.98 677.21 39.47 o -2 7 4 5.06 12.30 33.56 o -1 7 4 2394.23 2237.32 60.43 o 0 7 4 1260.94 1218.61 66.47 o -8 8 4 2968.86 2912.77 75.19 o -7 8 4 17.12 26.43 44.19 o -6 8 4 347.64 282.76 42.12 o -5 8 4 532.35 605.95 47.24 o -4 8 4 68.65 29.34 42.47 o -3 8 4 1882.10 1796.36 58.45 o -2 8 4 1586.96 1646.93 53.22 o -1 8 4 71.02 40.81 42.18 o 0 8 4 1273.06 1239.75 83.92 o -9 9 4 2360.54 2494.80 86.97 o -8 9 4 13.19 38.54 47.14 o -7 9 4 341.54 296.14 42.01 o -6 9 4 2.86 0.60 40.64 o -5 9 4 173.25 178.08 43.11 o -4 9 4 321.45 334.48 51.77 o -3 9 4 179.62 177.77 45.24 o -2 9 4 5.40 1.11 44.35 o -1 9 4 1527.49 1429.60 59.57 o 0 9 4 535.24 535.14 84.88 o -10 10 4 257.03 211.08 72.85 o -9 10 4 921.19 815.27 48.57 o -8 10 4 30.13 31.89 45.53 o -7 10 4 322.90 310.04 50.25 o -6 10 4 61.99 43.81 49.98 o -5 10 4 141.31 169.37 51.49 o -4 10 4 31.74 39.41 54.50 o -3 10 4 6.66 0.41 52.45 o -2 10 4 188.78 165.30 52.34 o -1 10 4 0.96 -51.80 53.19 o 0 10 4 3.97 54.07 89.02 o -11 11 4 364.70 391.78 79.60 o -10 11 4 142.78 158.19 54.34 o -9 11 4 1214.00 1119.74 58.64 o -8 11 4 86.23 177.58 59.13 o -7 11 4 85.31 84.92 52.22 o -6 11 4 167.47 122.62 58.37 o -5 11 4 74.64 110.89 48.68 o -4 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