#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/62/2216236.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_2216236_Fobs loop_ _publ_author_name 'Dornhaus, Franz' 'Lerner, Hans-Wolfram' 'Bolte, Michael' _publ_section_title ; Diphenylphosphane selenide ; _journal_coeditor_code AT2507 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4917 _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 96.741 _cell_angle_gamma 90.000 _cell_length_a 6.0901 _cell_length_b 32.3775 _cell_length_c 11.5057 _exptl_crystal_F_000 1056.00 _reflns_d_resolution_high 0.8221 _[local]_cod_data_source_file at2507Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wa586 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 437.01 _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 0 519.52 564.29 26.66 o 2 0 0 4857.88 5442.01 148.02 o 3 0 0 1345.43 1499.96 27.60 o 4 0 0 16718.78 18451.94 486.21 o 5 0 0 1128.16 1257.83 58.90 o 6 0 0 8980.08 10321.55 995.56 o 7 0 0 25.26 58.48 22.97 o 1 1 0 28.77 34.61 12.51 o 2 1 0 7608.93 8892.26 132.09 o 3 1 0 2452.05 2816.45 25.86 o 4 1 0 2430.91 2843.69 50.55 o 5 1 0 123.31 180.74 14.24 o 6 1 0 24.83 42.00 14.37 o 7 1 0 6.05 -3.62 16.03 o 1 2 0 600.59 591.69 16.02 o 2 2 0 120.95 138.46 13.10 o 3 2 0 518.65 638.59 14.54 o 4 2 0 30.50 48.01 12.26 o 5 2 0 270.78 307.02 14.17 o 6 2 0 59.28 77.51 14.39 o 7 2 0 157.97 147.39 17.70 o 1 3 0 7423.79 7075.28 171.95 o 2 3 0 4675.22 4986.39 83.39 o 3 3 0 7163.73 7907.30 80.68 o 4 3 0 2899.49 3279.09 61.08 o 5 3 0 127.54 159.69 12.67 o 6 3 0 79.46 92.38 14.53 o 7 3 0 797.55 721.27 20.93 o 0 4 0 30405.60 31523.19 1244.30 o 1 4 0 31.86 35.93 12.50 o 2 4 0 7516.98 7892.15 104.28 o 3 4 0 67.31 123.99 13.50 o 4 4 0 6851.63 7878.51 52.20 o 5 4 0 92.23 123.33 12.87 o 6 4 0 3155.94 3635.62 188.52 o 7 4 0 18.93 23.08 13.88 o 1 5 0 8421.32 8443.36 65.23 o 2 5 0 2432.04 2677.31 31.50 o 3 5 0 17725.99 19247.05 392.28 o 4 5 0 599.28 708.73 16.74 o 5 5 0 320.10 403.23 19.16 o 6 5 0 84.69 76.40 14.57 o 7 5 0 407.58 414.63 18.32 o 0 6 0 7.19 33.97 30.94 o 1 6 0 47872.48 48461.58 1234.95 o 2 6 0 1067.48 1095.49 17.04 o 3 6 0 887.19 1073.09 16.24 o 4 6 0 562.02 671.68 14.42 o 5 6 0 2302.94 2549.24 72.37 o 6 6 0 1012.69 1135.58 72.00 o 7 6 0 971.28 857.10 20.36 o 1 7 0 16809.18 16190.85 462.92 o 2 7 0 192.91 256.36 11.66 o 3 7 0 25139.79 27047.43 406.34 o 4 7 0 119.65 124.94 14.08 o 5 7 0 114.21 153.59 14.75 o 6 7 0 50.84 62.71 13.47 o 7 7 0 1456.39 1226.51 48.41 o 0 8 0 331.70 418.25 34.41 o 1 8 0 1023.59 1003.43 27.71 o 2 8 0 1192.80 1449.84 34.38 o 3 8 0 154.60 190.14 13.30 o 4 8 0 1.12 -1.58 14.14 o 5 8 0 8.69 17.54 13.13 o 6 8 0 5.32 3.10 14.14 o 7 8 0 13.41 51.38 20.06 o 1 9 0 8816.80 9051.32 174.87 o 2 9 0 118.64 119.49 11.22 o 3 9 0 17117.36 18618.46 197.70 o 4 9 0 67.80 75.30 14.02 o 5 9 0 166.76 195.24 20.50 o 6 9 0 92.92 86.25 16.68 o 7 9 0 721.54 618.54 28.71 o 0 10 0 0.61 14.00 21.41 o 1 10 0 15872.98 16089.53 528.79 o 2 10 0 77.74 93.41 11.57 o 3 10 0 266.19 309.53 14.13 o 4 10 0 147.84 165.82 14.62 o 5 10 0 2829.75 3146.49 127.56 o 6 10 0 181.19 218.60 17.33 o 7 10 0 1188.81 1086.31 48.63 o 1 11 0 5087.84 4955.85 207.58 o 2 11 0 416.80 504.39 13.29 o 3 11 0 20562.91 20650.51 487.71 o 4 11 0 573.30 602.91 17.45 o 5 11 0 95.14 129.16 15.08 o 6 11 0 543.04 529.83 44.36 o 7 11 0 1030.17 863.87 46.90 o 0 12 0 21231.64 22863.09 1741.64 o 1 12 0 101.65 103.39 13.81 o 2 12 0 77.14 43.95 12.29 o 3 12 0 349.76 375.90 12.68 o 4 12 0 5779.41 6163.52 152.04 o 5 12 0 35.18 38.21 12.62 o 6 12 0 1719.79 1729.21 39.75 o 1 13 0 1282.89 1242.32 38.75 o 2 13 0 4061.67 4511.08 165.37 o 3 13 0 1160.71 1087.68 18.63 o 4 13 0 2713.53 2899.78 96.65 o 5 13 0 66.22 73.84 15.06 o 6 13 0 72.57 96.00 16.99 o 0 14 0 1092.48 1069.46 34.15 o 1 14 0 1047.33 839.82 32.33 o 2 14 0 183.80 203.44 13.13 o 3 14 0 145.46 145.00 12.27 o 4 14 0 476.87 486.61 16.02 o 5 14 0 1123.35 1092.85 63.80 o 6 14 0 91.74 91.60 18.09 o 1 15 0 98.41 96.17 16.59 o 2 15 0 2286.89 2466.53 93.40 o 3 15 0 1165.44 1129.39 49.57 o 4 15 0 1809.56 1893.62 67.52 o 5 15 0 429.01 396.48 15.91 o 6 15 0 199.29 169.90 18.09 o 0 16 0 54401.73 55020.54 6167.80 o 1 16 0 5.19 10.38 14.43 o 2 16 0 5052.94 4784.39 212.65 o 3 16 0 117.08 130.10 12.78 o 4 16 0 7026.47 6562.72 205.40 o 5 16 0 10.21 36.97 16.38 o 6 16 0 3461.80 3300.72 144.65 o 1 17 0 225.08 242.68 17.89 o 2 17 0 7050.30 7260.45 288.54 o 3 17 0 197.13 179.98 12.44 o 4 17 0 4442.96 4480.35 169.87 o 5 17 0 596.57 546.54 19.08 o 6 17 0 3.32 -1.64 21.45 o 0 18 0 2527.72 2425.55 258.31 o 1 18 0 1417.40 1418.56 69.92 o 2 18 0 169.61 150.12 16.57 o 3 18 0 241.45 215.13 13.78 o 4 18 0 37.49 49.04 16.51 o 5 18 0 2.28 -14.62 15.63 o 6 18 0 43.81 57.55 16.48 o 1 19 0 1396.60 1309.84 48.46 o 2 19 0 1338.77 1343.14 66.40 o 3 19 0 3864.66 3429.25 85.62 o 4 19 0 891.29 852.36 42.95 o 5 19 0 10.32 1.80 15.15 o 6 19 0 1.98 -21.70 21.70 o 0 20 0 11150.65 9060.33 519.68 o 1 20 0 15.07 24.48 16.22 o 2 20 0 2844.02 2715.42 167.20 o 3 20 0 19.26 25.98 12.71 o 4 20 0 3161.08 3120.03 168.56 o 5 20 0 55.95 61.03 14.13 o 6 20 0 1236.07 1039.84 45.63 o 1 21 0 1715.68 1688.70 134.80 o 2 21 0 2183.92 2128.99 142.43 o 3 21 0 3905.42 3691.00 144.53 o 4 21 0 566.07 527.42 30.84 o 5 21 0 91.81 73.87 16.56 o 6 21 0 53.09 70.46 20.99 o 0 22 0 3.24 3.63 25.29 o 1 22 0 956.00 1002.74 109.08 o 2 22 0 450.68 433.25 32.97 o 3 22 0 107.15 106.25 14.59 o 4 22 0 455.22 423.59 15.56 o 5 22 0 107.76 111.27 18.77 o 6 22 0 125.12 127.52 19.89 o 1 23 0 9840.79 9142.96 657.50 o 2 23 0 1498.70 1493.66 85.69 o 3 23 0 10730.15 9823.89 405.53 o 4 23 0 57.59 40.66 14.23 o 5 23 0 513.16 464.35 36.98 o 0 24 0 86.39 86.93 18.40 o 1 24 0 813.69 831.66 91.84 o 2 24 0 767.48 760.98 65.15 o 3 24 0 581.06 587.88 35.87 o 4 24 0 49.73 56.59 14.80 o 5 24 0 67.83 65.10 17.45 o 1 25 0 3391.88 3280.98 270.01 o 2 25 0 1149.46 1114.31 63.58 o 3 25 0 2803.87 2615.60 114.54 o 4 25 0 34.71 57.10 17.64 o 5 25 0 24.96 21.96 16.07 o 0 26 0 0.59 -1.80 26.19 o 1 26 0 4535.98 4278.31 349.98 o 2 26 0 140.80 144.34 16.41 o 3 26 0 36.56 30.66 15.80 o 4 26 0 5.43 19.13 15.67 o 5 26 0 1168.58 1051.11 91.95 o 1 27 0 1291.02 1282.18 79.42 o 2 27 0 288.33 307.63 34.90 o 3 27 0 3380.35 3529.70 231.77 o 4 27 0 3.18 -4.69 16.31 o 5 27 0 180.08 161.36 20.64 o 0 28 0 5158.83 4715.77 488.41 o 1 28 0 59.88 54.23 17.55 o 2 28 0 657.35 619.29 43.88 o 3 28 0 0.56 -16.39 16.39 o 4 28 0 806.43 854.97 42.63 o 5 28 0 6.96 2.27 19.43 o 1 29 0 434.12 487.70 29.57 o 2 29 0 544.08 590.27 28.40 o 3 29 0 389.83 423.49 24.34 o 4 29 0 116.87 122.21 15.24 o 0 30 0 1252.51 1247.27 165.86 o 1 30 0 548.65 570.72 42.77 o 2 30 0 9.78 5.73 15.92 o 3 30 0 482.68 514.91 30.64 o 4 30 0 233.15 230.46 23.17 o 1 31 0 462.46 517.96 38.82 o 2 31 0 227.84 243.27 17.42 o 3 31 0 42.22 48.58 24.68 o 4 31 0 334.19 319.20 44.97 o 0 32 0 6763.25 6626.67 574.08 o 1 32 0 288.65 327.04 28.11 o 2 32 0 1590.19 1713.75 107.75 o 3 32 0 59.14 72.13 19.29 o 4 32 0 1736.27 1701.15 112.29 o 1 33 0 0.85 23.78 18.14 o 2 33 0 791.81 890.61 51.69 o 3 33 0 12.16 16.75 18.16 o 0 34 0 387.75 490.52 34.90 o 1 34 0 34.48 45.54 17.23 o 2 34 0 94.51 123.81 20.00 o 3 34 0 315.00 326.54 25.16 o 1 35 0 579.93 625.84 58.88 o 2 35 0 280.82 260.95 23.78 o 3 35 0 48.38 60.73 17.92 o 0 36 0 1284.82 1354.83 54.22 o 1 36 0 20.81 39.44 16.46 o 2 36 0 146.22 179.07 20.12 o 1 37 0 230.27 237.75 16.75 o 2 37 0 504.31 529.38 30.00 o 0 38 0 95.71 75.32 28.42 o 1 38 0 145.18 130.74 16.89 o -7 1 1 32.03 47.65 17.79 o -6 1 1 1931.33 1982.28 62.59 o -5 1 1 2344.04 2655.43 53.95 o -4 1 1 717.80 914.33 17.83 o -3 1 1 67.30 57.59 13.31 o -2 1 1 7809.29 8386.55 145.23 o -1 1 1 17038.55 15105.29 554.03 o 0 1 1 12568.83 10217.57 423.44 o 1 1 1 289.36 336.91 15.69 o 2 1 1 50.43 37.94 13.61 o 3 1 1 3990.42 4598.54 53.08 o 4 1 1 8747.19 10088.07 131.88 o 5 1 1 384.86 477.35 14.43 o 6 1 1 2009.62 2126.83 78.47 o 7 1 1 405.46 401.12 20.52 o -7 2 1 1433.27 1307.02 59.65 o -6 2 1 1703.10 1827.91 57.19 o -5 2 1 57.80 99.50 14.68 o -4 2 1 9914.48 11382.25 382.59 o -3 2 1 14251.19 15983.50 399.19 o -2 2 1 186.92 232.36 11.33 o -1 2 1 2514.67 2350.41 80.10 o 0 2 1 9414.50 7250.23 386.38 o 1 2 1 15741.22 16014.71 332.67 o 2 2 1 30567.37 34143.52 412.92 o 3 2 1 4630.65 5148.73 80.45 o 4 2 1 698.39 848.33 14.18 o 5 2 1 123.42 181.68 14.62 o 6 2 1 672.48 785.10 32.54 o 7 2 1 45.59 67.80 15.09 o -7 3 1 275.94 262.36 19.05 o -6 3 1 106.73 121.35 13.77 o -5 3 1 790.56 961.58 21.95 o -4 3 1 313.92 335.91 19.37 o -3 3 1 9530.34 10090.49 303.84 o -2 3 1 7995.71 8505.60 218.21 o -1 3 1 11160.19 10399.57 304.17 o 0 3 1 54.51 208.06 20.82 o 1 3 1 4826.93 5027.43 47.88 o 2 3 1 328.38 424.45 14.87 o 3 3 1 12454.10 13409.15 232.24 o 4 3 1 4868.00 5613.95 28.69 o 5 3 1 935.00 1153.05 26.19 o 6 3 1 233.86 301.74 18.76 o 7 3 1 205.54 207.54 17.94 o -7 4 1 97.04 73.45 15.11 o -6 4 1 653.69 681.40 20.47 o -5 4 1 489.91 530.67 15.11 o -4 4 1 1269.80 1531.55 45.39 o -3 4 1 6965.97 7696.69 139.44 o -2 4 1 1444.60 1475.74 25.05 o -1 4 1 2699.08 2588.51 91.47 o 0 4 1 4553.28 4158.44 262.16 o 1 4 1 4151.47 4367.84 51.23 o 2 4 1 5592.35 6382.96 79.88 o 3 4 1 4559.82 4943.18 42.42 o 4 4 1 1872.68 2152.39 27.39 o 5 4 1 749.23 823.10 21.27 o 6 4 1 506.19 615.71 29.77 o 7 4 1 1358.35 1313.14 105.80 o -7 5 1 478.99 436.06 24.83 o -6 5 1 2701.40 2850.84 65.60 o -5 5 1 155.80 187.43 13.88 o -4 5 1 4243.23 4741.88 162.04 o -3 5 1 942.79 1013.62 22.83 o -2 5 1 14481.60 15374.85 287.40 o -1 5 1 5007.80 5123.89 193.39 o 0 5 1 7147.47 6673.00 346.33 o 1 5 1 189.02 205.43 13.04 o 2 5 1 70.24 91.61 11.96 o 3 5 1 17.03 49.05 12.41 o 4 5 1 3646.15 4327.82 24.10 o 5 5 1 4050.45 4648.70 117.22 o 6 5 1 128.39 134.36 15.17 o 7 5 1 274.66 243.16 19.66 o -7 6 1 227.15 211.20 20.46 o -6 6 1 138.98 151.47 15.78 o -5 6 1 14.93 23.98 15.43 o -4 6 1 2522.90 2818.36 76.48 o -3 6 1 1269.64 1380.46 25.38 o -2 6 1 11.88 13.70 13.05 o -1 6 1 4235.28 4032.24 81.30 o 0 6 1 2733.90 2488.05 123.85 o 1 6 1 634.97 593.18 17.66 o 2 6 1 5636.48 6084.84 65.63 o 3 6 1 1888.78 1997.29 24.75 o 4 6 1 14.13 29.42 12.80 o 5 6 1 25.24 52.43 14.51 o 6 6 1 531.73 517.49 28.46 o 7 6 1 53.48 49.93 17.07 o -7 7 1 1186.20 1047.78 54.66 o -6 7 1 750.61 795.93 24.49 o -5 7 1 53.97 45.89 14.33 o -4 7 1 3410.94 3648.60 159.05 o -3 7 1 5943.02 6274.35 72.83 o -2 7 1 1591.35 1781.61 35.24 o -1 7 1 18704.89 18460.55 414.05 o 0 7 1 425.14 417.64 21.13 o 1 7 1 2328.86 2433.68 27.02 o 2 7 1 701.51 776.64 13.10 o 3 7 1 853.48 699.52 13.97 o 4 7 1 21.50 27.26 13.34 o 5 7 1 3443.32 3934.69 75.91 o 6 7 1 0.44 2.73 14.01 o 7 7 1 1.71 23.68 14.70 o -7 8 1 23.76 25.26 20.57 o -6 8 1 196.63 233.57 22.84 o -5 8 1 918.60 1020.38 28.29 o -4 8 1 3.14 29.24 14.79 o -3 8 1 10666.80 10759.76 289.01 o -2 8 1 8489.30 8894.92 114.46 o -1 8 1 665.59 735.67 25.15 o 0 8 1 4107.65 4301.39 96.18 o 1 8 1 50699.39 47881.84 2143.01 o 2 8 1 1050.64 1061.43 27.27 o 3 8 1 12100.01 13030.00 188.38 o 4 8 1 3491.84 3850.87 71.81 o 5 8 1 15.11 44.70 13.92 o 6 8 1 2133.12 2152.83 90.62 o 7 8 1 1374.21 1281.08 120.35 o -7 9 1 1374.09 1273.18 62.87 o -6 9 1 2011.39 2155.77 79.67 o -5 9 1 829.99 823.99 17.76 o -4 9 1 3322.82 3593.56 73.03 o -3 9 1 8295.97 8274.93 208.99 o -2 9 1 10.33 15.74 13.64 o -1 9 1 25799.20 24510.25 577.11 o 0 9 1 7414.86 7410.06 267.71 o 1 9 1 343.95 359.03 14.90 o 2 9 1 737.57 795.93 22.96 o 3 9 1 7929.31 8030.23 201.50 o 4 9 1 1.62 17.28 13.23 o 5 9 1 3959.76 4562.67 114.15 o 6 9 1 50.29 53.15 14.40 o 7 9 1 7.42 11.90 16.70 o -7 10 1 270.35 215.12 19.74 o -6 10 1 243.79 312.75 25.15 o -5 10 1 609.34 568.30 15.38 o -4 10 1 1954.08 2093.48 37.94 o -3 10 1 994.90 940.86 19.50 o -2 10 1 653.90 713.24 24.72 o -1 10 1 25.10 31.77 14.48 o 0 10 1 326.06 340.13 19.66 o 1 10 1 1395.96 1457.09 64.93 o 2 10 1 1657.24 1709.71 40.11 o 3 10 1 133.24 109.10 12.05 o 4 10 1 30.80 40.63 14.83 o 5 10 1 156.67 191.25 15.38 o 6 10 1 1239.71 1202.49 49.68 o 7 10 1 32.94 33.97 20.58 o -7 11 1 700.79 568.46 48.89 o -6 11 1 292.23 354.49 18.14 o -5 11 1 617.77 708.87 31.75 o -4 11 1 1983.84 2040.08 43.38 o -3 11 1 2059.98 2258.52 77.91 o -2 11 1 1065.44 998.63 45.99 o -1 11 1 10442.11 11297.28 286.09 o 0 11 1 7589.38 7709.41 229.56 o 1 11 1 609.12 622.12 14.57 o 2 11 1 1035.18 1138.08 30.65 o 3 11 1 342.31 367.07 14.59 o 4 11 1 1706.65 1821.59 48.01 o 5 11 1 1092.50 1191.17 39.09 o 6 11 1 599.38 589.93 26.97 o -7 12 1 92.15 71.50 17.88 o -6 12 1 153.01 212.19 17.87 o -5 12 1 763.08 763.56 21.23 o -4 12 1 22.61 33.19 12.04 o -3 12 1 5181.26 4988.35 192.85 o -2 12 1 4701.85 4831.54 156.23 o -1 12 1 14.14 18.69 16.02 o 0 12 1 2535.68 2691.64 61.40 o 1 12 1 15364.62 14529.21 320.38 o 2 12 1 43.47 45.53 11.07 o 3 12 1 4824.69 4816.47 155.94 o 4 12 1 2614.83 2827.10 89.32 o 5 12 1 455.36 467.68 21.18 o 6 12 1 221.03 230.12 22.92 o -6 13 1 11.15 10.66 15.98 o -5 13 1 8.54 24.20 15.37 o -4 13 1 967.56 1020.62 26.48 o -3 13 1 1093.89 910.10 41.70 o -2 13 1 2406.59 2365.08 91.48 o -1 13 1 4194.08 3694.45 122.85 o 0 13 1 1902.89 1976.18 41.19 o 1 13 1 569.76 578.38 24.08 o 2 13 1 214.28 217.71 11.58 o 3 13 1 5858.53 5615.30 137.03 o 4 13 1 600.45 601.11 23.60 o 5 13 1 1134.17 1119.29 54.50 o 6 13 1 59.61 67.75 15.59 o -6 14 1 2187.57 2122.25 145.62 o -5 14 1 30.09 28.55 13.58 o -4 14 1 7159.58 7178.79 232.52 o -3 14 1 4481.49 4338.63 143.00 o -2 14 1 41.31 57.78 13.74 o -1 14 1 8811.72 8575.70 242.60 o 0 14 1 22777.96 23474.21 893.25 o 1 14 1 179.31 161.24 12.92 o 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