#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:12:02 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180980 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/60/2206062.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_2206062_Fobs loop_ _publ_author_name 'Dornhaus, Franz' 'Lerner, Hans-Wolfram' 'Bolte, Michael' _publ_section_title ; The `absolute structure' of dimethyldiphenylphosphonium iodide ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1657 _journal_page_last o1658 _journal_volume 61 _journal_year 2005 _space_group_IT_number 178 _symmetry_space_group_name_Hall 'P 61 2 (0 0 5)' _symmetry_space_group_name_H-M 'P 61 2 2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 11.7463 _cell_length_b 11.7463 _cell_length_c 18.2841 _exptl_crystal_F_000 1008.00 _reflns_d_resolution_high 0.8026 _cod_data_source_file sj6077Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wa432 in P6122' _shelx_refln_list_code 4 _shelx_f_calc_maximum 281.10 _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, x, z+1/6' '-y, x-y, z+1/3' '-x, -y, z+1/2' '-x+y, -x, z+2/3' 'y, -x+y, z+5/6' '-y, -x, -z+5/6' 'x-y, -y, -z' 'x, x-y, -z+1/6' 'y, x, -z+1/3' '-x+y, y, -z+1/2' '-x, -x+y, -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 0 2 0 46264.97 37787.11 628.10 o -1 3 0 16686.77 15621.70 165.62 o 0 3 0 342.82 296.40 8.56 o -2 4 0 41763.38 36714.14 328.26 o -1 4 0 3110.42 3194.39 29.99 o 0 4 0 7693.70 6868.10 63.62 o -2 5 0 65.11 64.65 8.38 o -1 5 0 5728.04 5562.13 39.22 o 0 5 0 5354.94 5690.01 79.27 o -3 6 0 3360.52 3231.18 34.37 o -2 6 0 13710.74 13672.89 206.61 o -1 6 0 2781.69 2686.22 26.42 o 0 6 0 4905.94 4790.02 24.90 o -3 7 0 1650.28 1761.00 14.54 o -2 7 0 691.04 720.42 12.02 o -1 7 0 2127.31 2093.13 16.74 o 0 7 0 5526.04 5308.16 153.48 o -4 8 0 9252.14 9660.82 94.00 o -3 8 0 6907.18 7042.85 56.79 o -2 8 0 2389.05 2506.37 33.65 o -1 8 0 6200.70 6228.38 52.54 o 0 8 0 774.02 822.74 17.48 o -4 9 0 192.05 191.18 10.44 o -3 9 0 1822.57 1846.68 15.80 o -2 9 0 5233.74 5240.25 42.48 o -1 9 0 446.51 439.87 12.28 o 0 9 0 5364.53 5290.00 65.26 o -5 10 0 3513.04 3531.38 42.78 o -4 10 0 3278.86 3328.40 34.14 o -3 10 0 6014.98 6199.54 54.91 o -2 10 0 0.27 22.58 12.09 o -1 10 0 972.36 990.82 12.96 o 0 10 0 646.35 656.24 17.95 o -5 11 0 593.85 625.72 13.84 o -4 11 0 2539.82 2609.93 16.54 o -3 11 0 8.15 6.31 12.03 o -2 11 0 3698.49 3675.45 23.68 o -1 11 0 12.67 11.18 12.47 o 0 11 0 1925.11 1895.78 56.22 o -6 12 0 163.53 190.24 15.91 o -5 12 0 1344.14 1287.71 18.19 o -4 12 0 908.36 960.72 15.71 o -3 12 0 2595.59 2609.66 36.30 o -2 12 0 146.27 162.33 12.10 o -1 12 0 987.47 968.17 18.44 o 0 12 0 34.70 59.44 28.55 o -6 13 0 326.73 363.80 12.78 o -5 13 0 29.08 45.46 12.92 o -4 13 0 2430.32 2387.56 28.17 o -3 13 0 9.07 26.60 12.34 o -2 13 0 3575.29 3402.62 37.55 o -1 13 0 381.30 353.99 14.15 o -7 14 0 300.14 295.80 19.51 o -6 14 0 956.58 991.88 17.20 o -5 14 0 128.17 158.00 13.82 o -4 14 0 355.80 352.95 13.78 o -1 2 1 6849.05 5981.79 120.49 o 0 2 1 19.76 45.12 7.88 o -2 3 1 15844.06 14398.15 114.06 o -1 3 1 15930.00 14282.53 95.94 o 0 3 1 1540.79 1462.05 13.31 o -3 4 1 1573.67 1501.09 16.53 o -2 4 1 9755.19 9271.83 54.81 o -1 4 1 1688.14 1610.66 15.79 o 0 4 1 8121.78 7851.82 52.17 o -4 5 1 12157.54 11891.79 140.58 o -3 5 1 5069.73 4893.15 46.85 o -2 5 1 5597.92 5424.44 53.48 o -1 5 1 12407.30 12017.31 107.12 o 0 5 1 9017.41 8998.65 87.06 o -5 6 1 4364.93 4310.90 28.13 o -4 6 1 15663.64 15567.07 144.59 o -3 6 1 93.78 173.49 17.52 o -2 6 1 15862.54 15833.07 82.57 o -1 6 1 4395.59 4415.88 42.52 o 0 6 1 10913.44 10487.81 53.30 o -6 7 1 3056.50 2860.42 21.25 o -5 7 1 4475.23 4386.26 24.88 o -4 7 1 10630.97 10697.44 87.92 o -3 7 1 10508.65 10652.14 100.10 o -2 7 1 4595.60 4554.53 33.05 o -1 7 1 3002.61 2905.74 28.68 o 0 7 1 10583.67 11249.39 97.39 o -7 8 1 449.74 456.57 11.62 o -6 8 1 9280.93 9566.30 72.66 o -5 8 1 711.09 742.19 11.77 o -4 8 1 10829.12 10889.86 83.16 o -3 8 1 754.91 804.73 13.43 o -2 8 1 9652.96 10226.32 57.90 o -1 8 1 479.68 474.84 11.48 o 0 8 1 4461.95 4490.56 47.12 o -8 9 1 2306.43 2256.98 19.46 o -7 9 1 7272.22 7108.61 63.07 o -6 9 1 5732.04 5832.80 47.27 o -5 9 1 4122.56 4233.71 37.23 o -4 9 1 4115.59 4260.63 39.60 o -3 9 1 5869.34 5903.35 43.06 o -2 9 1 7582.08 7580.40 59.25 o -1 9 1 2540.27 2476.89 17.82 o 0 9 1 4238.03 4442.30 52.60 o -9 10 1 441.60 421.37 12.66 o -8 10 1 1855.44 1885.90 24.94 o -7 10 1 235.85 285.31 12.23 o -6 10 1 4376.64 4480.40 39.72 o -5 10 1 125.23 156.01 11.00 o -4 10 1 4582.53 4717.08 46.69 o -3 10 1 229.52 290.86 11.66 o -2 10 1 2009.91 2065.76 26.67 o -1 10 1 385.10 389.03 16.63 o 0 10 1 1573.36 1678.26 23.47 o -10 11 1 373.24 395.68 16.86 o -9 11 1 2866.48 2899.62 30.13 o -8 11 1 4095.07 4192.17 33.87 o -7 11 1 2263.45 2237.81 19.74 o -6 11 1 5594.53 5692.76 57.37 o -5 11 1 5595.79 5574.35 40.61 o -4 11 1 2360.84 2434.69 23.63 o -3 11 1 4162.36 4329.38 28.29 o -2 11 1 2871.88 2919.71 45.20 o -1 11 1 385.31 370.51 13.10 o 0 11 1 1118.78 1175.63 15.12 o -11 12 1 169.84 172.21 13.70 o -10 12 1 1324.47 1374.01 31.06 o -9 12 1 342.43 345.26 12.56 o -8 12 1 1159.70 1203.67 19.26 o -7 12 1 202.22 237.60 12.13 o -6 12 1 249.61 303.81 11.89 o -5 12 1 147.56 166.16 12.15 o -4 12 1 1157.16 1175.61 14.07 o -3 12 1 332.43 325.01 12.81 o -2 12 1 1255.68 1292.17 20.12 o -1 12 1 196.53 193.66 12.71 o 0 12 1 801.00 740.14 19.16 o -12 13 1 51.60 68.69 14.50 o -11 13 1 543.71 530.34 13.56 o -10 13 1 800.99 798.55 13.76 o -9 13 1 1639.93 1589.12 20.61 o -8 13 1 3421.10 3363.11 34.06 o -7 13 1 2840.42 2834.88 21.80 o -6 13 1 2737.52 2695.72 26.08 o -5 13 1 3249.88 3128.95 40.40 o -4 13 1 1475.38 1381.49 19.45 o -3 13 1 672.92 699.49 23.02 o -2 13 1 484.46 473.58 13.53 o -1 13 1 36.78 64.94 14.13 o -10 14 1 466.96 439.37 13.60 o -9 14 1 697.20 668.18 14.61 o -8 14 1 522.55 552.97 13.86 o -7 14 1 530.46 514.08 14.39 o -6 14 1 507.27 524.98 14.94 o -5 14 1 611.90 566.06 14.36 o -4 14 1 439.22 470.71 14.31 o -1 2 2 20647.52 18190.87 140.71 o 0 2 2 3839.34 3671.29 26.92 o -2 3 2 43642.00 37699.82 285.06 o -1 3 2 44167.67 38985.61 378.86 o 0 3 2 24418.52 22488.42 221.61 o -3 4 2 16484.53 15678.75 186.59 o -2 4 2 282.14 243.11 7.75 o -1 4 2 17153.53 16233.68 119.44 o 0 4 2 1943.27 1848.80 16.76 o -4 5 2 20087.51 20029.48 173.98 o -3 5 2 18086.94 17786.11 180.98 o -2 5 2 17617.00 17088.41 172.20 o -1 5 2 19477.42 19161.95 145.41 o 0 5 2 18925.16 19509.26 174.70 o -5 6 2 5528.62 5493.03 57.37 o -4 6 2 3653.41 3696.23 31.12 o -3 6 2 1755.87 1730.71 18.08 o -2 6 2 3807.90 3909.22 33.05 o -1 6 2 5665.12 5691.97 41.53 o 0 6 2 441.68 478.69 10.21 o -6 7 2 4192.80 4289.53 27.98 o -5 7 2 4331.50 4394.84 23.16 o -4 7 2 5728.06 5610.78 49.36 o -3 7 2 5837.31 5703.98 35.47 o -2 7 2 4045.64 4118.02 32.99 o -1 7 2 4105.55 4254.74 44.40 o 0 7 2 2174.50 2241.51 23.95 o -7 8 2 1804.21 1918.53 16.04 o -6 8 2 2371.16 2422.36 22.28 o -5 8 2 25.94 54.10 10.35 o -4 8 2 3268.95 3360.99 24.61 o -3 8 2 38.35 90.68 10.14 o -2 8 2 2317.76 2324.32 25.44 o -1 8 2 1852.98 1955.28 16.33 o 0 8 2 2201.04 2261.81 30.91 o -8 9 2 1666.93 1706.00 26.50 o -7 9 2 874.71 897.70 14.25 o -6 9 2 1203.58 1224.71 15.55 o -5 9 2 2381.10 2493.00 29.23 o -4 9 2 2043.24 2038.25 17.48 o -3 9 2 1314.05 1358.07 15.18 o -2 9 2 870.45 831.40 13.71 o -1 9 2 1610.33 1628.74 14.95 o 0 9 2 1844.97 1838.18 24.09 o -9 10 2 3644.63 3737.42 23.94 o -8 10 2 2169.45 2214.62 20.61 o -7 10 2 760.18 792.67 13.08 o -6 10 2 1728.31 1717.65 20.96 o -5 10 2 1177.00 1200.98 20.31 o -4 10 2 1830.00 1807.97 21.53 o -3 10 2 696.96 748.72 12.48 o -2 10 2 2139.61 2195.09 30.47 o -1 10 2 3820.59 3878.59 50.67 o 0 10 2 6193.44 6148.23 68.33 o -10 11 2 3772.68 3720.29 49.46 o -9 11 2 662.25 701.31 13.66 o -8 11 2 1245.24 1246.91 17.48 o -7 11 2 76.23 100.25 11.66 o -6 11 2 1069.05 1079.68 17.75 o -5 11 2 1111.40 1076.28 19.75 o -4 11 2 109.38 141.52 11.68 o -3 11 2 1311.12 1326.29 17.36 o -2 11 2 712.05 741.86 15.88 o -1 11 2 3738.73 3669.80 51.19 o 0 11 2 544.73 532.75 13.25 o -11 12 2 2138.40 2038.98 31.98 o -10 12 2 2382.26 2283.56 26.15 o -9 12 2 1822.46 1764.84 21.26 o -8 12 2 1846.05 1859.82 17.39 o -7 12 2 266.71 280.15 12.24 o -6 12 2 1042.07 1065.41 13.30 o -5 12 2 309.37 327.33 12.56 o -4 12 2 1743.95 1689.70 21.42 o -3 12 2 1920.01 1905.36 29.37 o -2 12 2 2204.62 2118.35 38.38 o -1 12 2 2209.80 2136.70 32.73 o 0 12 2 2812.29 2716.86 31.41 o -12 13 2 2172.36 2048.45 29.08 o -11 13 2 200.80 211.07 13.64 o -10 13 2 866.69 830.04 17.62 o -9 13 2 78.71 107.73 12.19 o -8 13 2 1209.33 1230.57 15.95 o -7 13 2 1151.70 1149.26 15.66 o -6 13 2 1181.92 1204.11 19.85 o -5 13 2 1068.94 1050.98 14.36 o -4 13 2 95.66 105.01 12.80 o -3 13 2 881.95 863.63 16.91 o -2 13 2 222.09 214.17 13.95 o -1 13 2 2255.40 2149.31 28.59 o -10 14 2 564.94 544.13 14.06 o -9 14 2 204.18 217.11 13.20 o -8 14 2 1181.54 1081.97 14.82 o -7 14 2 247.44 238.69 14.84 o -6 14 2 1229.19 1118.83 15.70 o -5 14 2 192.48 228.31 13.90 o -4 14 2 543.64 502.01 13.78 o 0 1 3 761.07 702.70 17.85 o -1 2 3 3586.26 3233.39 24.17 o 0 2 3 6352.93 5951.76 49.15 o -2 3 3 19023.09 18022.45 130.76 o -1 3 3 19564.20 18253.14 175.49 o 0 3 3 260.66 270.68 7.12 o -3 4 3 14578.40 13728.29 100.06 o -2 4 3 489.09 529.06 9.55 o -1 4 3 14265.67 13464.88 154.34 o 0 4 3 484.32 452.98 9.11 o -4 5 3 10660.54 10234.59 71.59 o -3 5 3 2161.90 2043.15 17.30 o -2 5 3 2250.44 2104.40 22.37 o -1 5 3 10243.17 9878.50 97.20 o 0 5 3 2028.82 2103.63 27.67 o -5 6 3 13134.84 13045.16 119.21 o -4 6 3 1368.31 1392.30 16.38 o -3 6 3 22070.20 21902.50 201.39 o -2 6 3 1456.08 1467.64 13.46 o -1 6 3 13274.58 13066.13 152.77 o 0 6 3 3.26 18.13 9.54 o -6 7 3 7778.86 7876.62 80.20 o -5 7 3 342.93 344.56 9.89 o -4 7 3 4264.28 4380.20 37.57 o -3 7 3 3921.37 3984.13 35.49 o -2 7 3 425.75 432.20 11.42 o -1 7 3 7459.89 7491.50 44.81 o 0 7 3 0.33 15.83 10.31 o -7 8 3 12854.80 13099.90 127.28 o -6 8 3 930.64 978.67 14.98 o -5 8 3 15031.79 15217.64 144.45 o -4 8 3 174.12 194.65 10.62 o -3 8 3 14595.96 14940.06 150.36 o -2 8 3 943.83 980.57 13.07 o -1 8 3 12266.01 12491.86 105.90 o 0 8 3 462.03 483.24 11.72 o -8 9 3 4459.81 4572.58 36.80 o -7 9 3 493.01 509.47 11.56 o -6 9 3 5249.86 5316.82 45.06 o -5 9 3 1321.38 1349.16 13.42 o -4 9 3 1385.24 1418.25 18.70 o -3 9 3 5078.37 5225.53 53.19 o -2 9 3 470.88 503.36 12.48 o -1 9 3 4512.89 4610.07 36.86 o 0 9 3 27.76 44.38 10.63 o -9 10 3 3629.10 3676.39 29.67 o -8 10 3 839.81 859.17 12.79 o -7 10 3 7280.41 7275.16 54.61 o -6 10 3 2309.90 2374.16 18.78 o -5 10 3 14662.47 14818.14 117.99 o -4 10 3 2389.79 2479.70 24.14 o -3 10 3 6867.41 6904.24 53.69 o -2 10 3 736.98 733.62 13.53 o -1 10 3 3449.37 3455.53 39.19 o 0 10 3 348.49 389.61 13.28 o -10 11 3 1151.99 1187.04 14.06 o -9 11 3 173.47 204.16 12.50 o -8 11 3 315.02 368.97 13.84 o -7 11 3 605.41 646.06 15.52 o -6 11 3 628.38 663.43 14.12 o -5 11 3 678.27 716.73 12.75 o -4 11 3 533.40 578.03 12.96 o -3 11 3 278.55 321.34 12.84 o -2 11 3 159.79 176.14 12.59 o -1 11 3 1210.10 1266.01 19.39 o 0 11 3 628.33 645.83 13.63 o -11 12 3 869.78 856.48 13.64 o -10 12 3 314.34 322.88 13.05 o -9 12 3 3170.23 3187.29 49.58 o -8 12 3 1934.77 1897.32 18.13 o -7 12 3 5085.47 5089.93 32.66 o -6 12 3 2901.92 2927.07 28.57 o -5 12 3 5082.88 5180.31 42.05 o -4 12 3 2135.75 2103.48 22.00 o -3 12 3 3361.22 3423.50 23.63 o -2 12 3 300.19 305.07 13.46 o -1 12 3 928.33 906.53 14.65 o 0 12 3 241.11 213.82 13.81 o -12 13 3 19.89 51.94 16.99 o -11 13 3 217.76 201.72 13.36 o -10 13 3 86.58 108.40 13.31 o -9 13 3 34.58 60.08 12.32 o -8 13 3 78.38 100.40 12.20 o -7 13 3 251.58 297.68 15.00 o -6 13 3 239.35 264.25 13.39 o -5 13 3 88.87 137.11 13.03 o -4 13 3 32.26 40.10 12.07 o -3 13 3 83.27 103.25 12.78 o -2 13 3 225.92 206.93 13.88 o -1 13 3 23.87 49.39 25.04 o -10 14 3 1275.22 1190.65 21.58 o -9 14 3 1147.90 1143.46 19.63 o -8 14 3 2135.98 2012.36 30.66 o -7 14 3 2277.11 2128.23 84.85 o -6 14 3 2336.87 2207.42 23.43 o -5 14 3 1209.90 1203.75 17.66 o -4 14 3 1403.55 1302.29 22.84 o 0 1 4 79014.88 64572.34 849.81 o -1 2 4 17606.35 16280.13 75.68 o 0 2 4 50.01 99.74 10.97 o -2 3 4 35622.29 32718.80 280.39 o -1 3 4 35139.14 31928.13 289.25 o 0 3 4 10021.63 9113.03 53.32 o -3 4 4 6936.41 6447.32 63.40 o -2 4 4 1283.26 1334.30 13.93 o -1 4 4 7006.86 6708.85 104.68 o 0 4 4 1546.50 1643.05 19.50 o -4 5 4 3616.61 3423.44 30.62 o -3 5 4 7099.85 7083.02 76.12 o -2 5 4 7058.03 7058.53 70.05 o -1 5 4 3674.83 3608.89 56.58 o 0 5 4 6574.94 6201.61 30.13 o -5 6 4 6062.24 6036.01 43.19 o -4 6 4 1962.84 2043.82 15.68 o -3 6 4 1593.93 1548.19 25.50 o -2 6 4 2186.65 2301.30 23.91 o -1 6 4 6333.44 6420.58 36.68 o 0 6 4 2998.94 2937.11 24.90 o -6 7 4 4867.11 5070.09 37.70 o -5 7 4 4148.31 4232.11 33.98 o -4 7 4 5635.93 5574.51 35.84 o -3 7 4 6030.36 6108.45 97.79 o -2 7 4 4079.85 4140.05 39.60 o -1 7 4 4759.77 4832.05 32.07 o 0 7 4 3208.89 3385.54 24.43 o -7 8 4 3240.19 3301.83 31.76 o -6 8 4 4005.62 4109.06 36.93 o -5 8 4 2792.24 2850.64 16.93 o -4 8 4 1810.10 1818.08 15.71 o -3 8 4 2727.82 2890.00 47.89 o -2 8 4 4232.21 4399.86 37.76 o -1 8 4 3314.96 3295.12 25.14 o 0 8 4 4419.97 4344.29 39.55 o -8 9 4 2511.02 2585.83 23.27 o -7 9 4 2183.39 2173.88 15.85 o -6 9 4 4011.84 3951.33 17.48 o -5 9 4 4891.64 5082.90 37.76 o -4 9 4 4664.25 4778.87 47.12 o -3 9 4 4190.80 4198.90 39.45 o -2 9 4 2242.70 2263.83 21.12 o -1 9 4 2406.12 2443.93 26.80 o 0 9 4 159.57 201.84 13.33 o -9 10 4 1726.33 1694.83 19.60 o -8 10 4 2339.17 2361.36 25.71 o -7 10 4 758.77 797.14 14.65 o -6 10 4 1471.33 1510.48 25.17 o -5 10 4 146.87 185.42 13.03 o -4 10 4 1435.07 1501.72 14.60 o -3 10 4 708.38 718.84 14.25 o -2 10 4 2103.67 2096.98 15.35 o -1 10 4 1864.51 1849.49 32.33 o 0 10 4 1392.39 1449.86 19.98 o -10 11 4 2016.12 1990.25 27.37 o -9 11 4 777.19 822.10 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