#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:19:38 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180778 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/09/2010902.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_2010902_Fobs loop_ _publ_author_name 'B\'ereau, Virginie' 'Ibers, James A.' _publ_section_title ; Bis(diethoxyselenophosphinoyl) triselenide and bis(diisopropoxyselenophosphinoyl) diselenide ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 584 _journal_page_last 586 _journal_volume 56 _journal_year 2000 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 98.668 _cell_angle_beta 111.851 _cell_angle_gamma 93.459 _cell_length_a 8.3796 _cell_length_b 8.5314 _cell_length_c 8.5577 _exptl_crystal_F_000 298.00 _reflns_d_resolution_high 0.8412 _cod_data_source_file da1125IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' sepopr in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 132.97 _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, -z' 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 8810.09 8646.50 146.01 o 2 0 0 159.83 195.85 3.71 o 3 0 0 331.83 300.25 3.39 o 4 0 0 370.94 376.25 4.34 o 5 0 0 2289.50 2656.41 105.23 o 6 0 0 1959.15 2003.65 78.72 o 7 0 0 999.14 1060.59 12.86 o 8 0 0 704.82 693.91 30.06 o 9 0 0 367.47 406.73 10.15 o -9 1 0 1004.10 1086.54 55.56 o -8 1 0 867.29 856.39 35.38 o -7 1 0 373.46 372.74 15.10 o -6 1 0 572.92 599.85 11.73 o -5 1 0 159.76 165.82 3.80 o -4 1 0 113.57 92.62 2.98 o -3 1 0 626.09 591.48 14.09 o -2 1 0 3480.63 3453.17 96.79 o -1 1 0 6207.21 6794.54 112.10 o 0 1 0 1627.37 1825.22 76.72 o 1 1 0 679.14 714.28 23.62 o 2 1 0 419.24 381.88 13.16 o 3 1 0 107.17 111.86 3.68 o 4 1 0 83.43 76.83 3.15 o 5 1 0 275.03 247.44 7.01 o 6 1 0 179.71 181.03 14.08 o 7 1 0 71.70 70.17 5.20 o 8 1 0 227.59 231.69 14.66 o 9 1 0 47.38 37.65 5.50 o -9 2 0 1.21 0.53 4.87 o -8 2 0 139.16 138.30 12.52 o -7 2 0 65.20 70.47 4.69 o -6 2 0 231.88 206.59 4.46 o -5 2 0 2113.14 2017.73 44.99 o -4 2 0 2997.47 2897.97 13.66 o -3 2 0 943.55 938.33 17.47 o -2 2 0 1910.01 2176.89 97.10 o -1 2 0 3798.31 4175.02 57.13 o 0 2 0 16.77 16.82 1.50 o 1 2 0 1265.83 1431.29 23.49 o 2 2 0 7465.31 8021.12 34.42 o 3 2 0 7903.95 7642.07 141.04 o 4 2 0 4998.63 5108.32 86.38 o 5 2 0 2084.57 2050.42 12.28 o 6 2 0 26.29 35.05 3.30 o 7 2 0 763.45 783.60 31.58 o 8 2 0 320.49 335.96 8.73 o -9 3 0 229.50 232.67 7.61 o -8 3 0 3.82 8.44 10.14 o -7 3 0 706.40 694.79 8.87 o -6 3 0 3684.44 3458.69 80.14 o -5 3 0 4019.94 3787.28 48.51 o -4 3 0 2460.81 2386.02 18.47 o -3 3 0 1086.46 1132.78 28.65 o -2 3 0 110.83 131.46 1.94 o -1 3 0 257.21 254.45 2.60 o 0 3 0 3821.88 3755.26 14.32 o 1 3 0 3245.01 3106.57 22.87 o 2 3 0 3523.62 3467.21 17.69 o 3 3 0 3661.54 3752.53 71.94 o 4 3 0 71.35 67.78 3.30 o 5 3 0 449.68 443.07 8.02 o 6 3 0 128.56 123.49 4.32 o 7 3 0 2.38 3.75 3.66 o 8 3 0 0.53 -0.12 4.64 o -8 4 0 60.45 67.87 5.67 o -7 4 0 113.99 108.60 3.96 o -6 4 0 236.41 213.26 4.52 o -5 4 0 2.69 2.67 2.55 o -4 4 0 447.58 486.14 5.18 o -3 4 0 4.74 9.02 1.80 o -2 4 0 1456.18 1535.78 12.56 o -1 4 0 949.16 1042.70 8.08 o 0 4 0 378.25 387.19 3.51 o 1 4 0 726.27 792.02 14.31 o 2 4 0 3.46 3.71 2.09 o 3 4 0 4.24 -0.65 2.50 o 4 4 0 7.04 9.77 2.89 o 5 4 0 794.65 794.78 12.49 o 6 4 0 1709.96 1818.86 19.19 o 7 4 0 861.72 911.67 15.04 o -8 5 0 505.94 467.92 7.27 o -7 5 0 586.27 559.07 9.87 o -6 5 0 161.47 157.67 4.17 o -5 5 0 145.70 166.84 10.72 o -4 5 0 465.20 438.41 13.25 o -3 5 0 5097.27 5243.18 42.27 o -2 5 0 6321.76 6655.01 158.19 o -1 5 0 3992.78 4121.73 128.12 o 0 5 0 537.76 520.99 4.45 o 1 5 0 7.81 8.63 1.80 o 2 5 0 171.44 152.46 2.79 o 3 5 0 842.56 814.54 12.33 o 4 5 0 1238.95 1199.22 9.52 o 5 5 0 2137.43 2124.18 13.93 o 6 5 0 959.98 938.29 25.35 o 7 5 0 24.29 25.89 5.45 o -8 6 0 108.43 99.33 4.49 o -7 6 0 102.49 92.07 4.13 o -6 6 0 7.20 7.18 2.82 o -5 6 0 367.78 375.08 5.33 o -4 6 0 1789.41 1880.23 25.58 o -3 6 0 1099.85 1090.26 7.80 o -2 6 0 3.32 11.09 3.29 o -1 6 0 52.82 60.29 5.08 o 0 6 0 1.12 -0.63 4.70 o 1 6 0 42.29 46.95 2.81 o 2 6 0 6.44 5.62 3.35 o 3 6 0 154.09 154.05 5.22 o 4 6 0 8.83 3.30 3.92 o 5 6 0 112.26 94.51 5.26 o 6 6 0 4.69 5.46 4.67 o -7 7 0 171.75 173.90 6.15 o -6 7 0 172.38 169.97 8.03 o -5 7 0 137.24 137.62 5.13 o -4 7 0 124.12 133.87 4.93 o -3 7 0 589.66 598.91 8.22 o -2 7 0 345.55 369.61 10.91 o -1 7 0 366.82 378.78 20.00 o 0 7 0 1519.37 1543.89 54.61 o 1 7 0 2190.95 2141.57 15.81 o 2 7 0 1472.61 1401.13 19.66 o 3 7 0 322.98 294.36 6.65 o 4 7 0 8.70 5.53 4.25 o 5 7 0 125.57 128.68 5.81 o -6 8 0 177.58 169.33 6.00 o -5 8 0 287.87 285.30 6.83 o -4 8 0 86.65 90.78 4.72 o -3 8 0 100.19 93.05 7.92 o -2 8 0 292.81 295.97 10.10 o -1 8 0 874.00 913.94 10.83 o 0 8 0 1551.56 1601.45 23.77 o 1 8 0 423.68 444.31 12.22 o 2 8 0 38.32 36.35 4.17 o 3 8 0 169.56 157.11 5.91 o 4 8 0 19.31 16.91 4.57 o -5 9 0 30.92 34.64 4.38 o -4 9 0 1.76 3.01 3.75 o -3 9 0 15.60 11.38 3.75 o -2 9 0 51.63 46.43 7.77 o -1 9 0 3.77 8.67 4.80 o 0 9 0 41.45 40.71 7.85 o 1 9 0 143.13 141.29 9.42 o 2 9 0 24.49 20.35 7.18 o 0 -10 1 3.62 3.02 6.04 o 1 -10 1 9.45 11.55 7.63 o 2 -10 1 24.95 24.04 4.40 o -3 -9 1 898.23 910.55 18.90 o -2 -9 1 404.83 401.13 13.22 o -1 -9 1 55.26 62.49 7.66 o 0 -9 1 3.00 1.19 4.05 o 1 -9 1 60.77 62.40 5.04 o 2 -9 1 370.86 365.98 30.30 o 3 -9 1 653.60 683.18 40.06 o 4 -9 1 604.51 639.83 24.25 o -5 -8 1 558.35 532.64 15.40 o -4 -8 1 565.15 551.53 19.00 o -3 -8 1 210.53 204.83 6.45 o -2 -8 1 78.16 73.25 7.64 o -1 -8 1 177.78 172.68 6.09 o 0 -8 1 90.71 90.66 5.10 o 1 -8 1 61.96 60.83 4.54 o 2 -8 1 27.59 24.21 6.73 o 3 -8 1 136.61 127.88 5.18 o 4 -8 1 56.99 48.89 4.28 o 5 -8 1 2.10 2.76 3.93 o 6 -8 1 8.65 4.88 4.34 o -6 -7 1 9.41 5.90 4.47 o -5 -7 1 49.21 52.30 4.68 o -4 -7 1 197.15 190.87 5.92 o -3 -7 1 5.59 8.08 3.86 o -2 -7 1 118.34 102.79 8.80 o -1 -7 1 587.88 598.33 14.51 o 0 -7 1 2134.98 2194.55 16.19 o 1 -7 1 2249.82 2366.02 33.17 o 2 -7 1 176.17 184.91 4.28 o 3 -7 1 118.80 110.78 4.72 o 4 -7 1 118.35 115.44 5.61 o 5 -7 1 258.53 266.76 6.53 o 6 -7 1 583.93 581.83 9.34 o 7 -7 1 660.35 661.89 10.26 o -7 -6 1 246.40 246.40 9.89 o -6 -6 1 38.01 32.35 4.54 o -5 -6 1 157.73 143.31 5.43 o -4 -6 1 24.58 20.81 3.81 o -3 -6 1 1925.50 1905.16 15.00 o -2 -6 1 3350.68 3200.43 15.57 o -1 -6 1 3980.84 4342.31 78.69 o 0 -6 1 1605.95 1579.29 22.38 o 1 -6 1 1.21 -3.11 3.12 o 2 -6 1 500.15 530.18 6.98 o 3 -6 1 678.76 724.24 8.62 o 4 -6 1 357.61 395.32 12.16 o 5 -6 1 415.60 405.09 19.91 o 6 -6 1 343.07 324.24 7.84 o 7 -6 1 99.95 107.33 5.38 o -7 -5 1 0.56 -1.95 3.40 o -6 -5 1 9.43 8.01 3.27 o -5 -5 1 46.06 48.11 3.60 o -4 -5 1 20.76 24.53 3.11 o -3 -5 1 313.49 324.21 5.05 o -2 -5 1 58.04 72.15 2.37 o -1 -5 1 3.19 -0.19 2.13 o 0 -5 1 156.38 173.38 4.28 o 1 -5 1 282.58 317.65 9.40 o 2 -5 1 802.54 802.26 6.50 o 3 -5 1 2794.56 2878.11 23.11 o 4 -5 1 688.41 689.16 7.62 o 5 -5 1 44.55 50.57 3.17 o 6 -5 1 4.68 7.65 2.98 o 7 -5 1 159.61 139.85 4.45 o 8 -5 1 447.02 408.04 15.84 o -8 -4 1 0.43 2.89 6.85 o -7 -4 1 633.82 656.46 11.11 o -6 -4 1 2058.13 2221.49 65.43 o -5 -4 1 2162.47 2183.21 24.94 o -4 -4 1 1101.11 1027.16 10.54 o -3 -4 1 1182.72 1160.13 15.25 o -2 -4 1 455.15 441.02 8.25 o -1 -4 1 1832.10 2079.46 18.40 o 0 -4 1 2476.54 2680.77 21.10 o 1 -4 1 4769.59 4699.44 53.55 o 2 -4 1 11059.83 11337.44 46.07 o 3 -4 1 4307.87 4443.67 41.36 o 4 -4 1 87.60 74.03 2.96 o 5 -4 1 479.70 455.01 5.72 o 6 -4 1 782.09 717.55 28.92 o 7 -4 1 478.76 426.80 6.46 o 8 -4 1 408.60 390.87 10.53 o -8 -3 1 839.93 881.00 12.46 o -7 -3 1 1970.16 2077.60 31.12 o -6 -3 1 1255.57 1393.43 51.20 o -5 -3 1 579.34 618.75 9.62 o -4 -3 1 177.64 191.37 3.88 o -3 -3 1 350.21 357.87 3.88 o -2 -3 1 300.90 341.85 8.73 o -1 -3 1 493.85 571.32 9.51 o 0 -3 1 3387.56 3661.20 64.49 o 1 -3 1 1167.19 1206.38 10.56 o 2 -3 1 395.46 383.15 6.30 o 3 -3 1 23.61 33.02 2.41 o 4 -3 1 333.18 335.88 15.58 o 5 -3 1 1.51 4.80 2.56 o 6 -3 1 238.89 243.80 4.91 o 7 -3 1 253.12 236.34 5.30 o 8 -3 1 7.86 9.95 4.48 o -9 -2 1 24.84 22.75 5.53 o -8 -2 1 2.97 3.27 4.55 o -7 -2 1 144.25 149.30 7.54 o -6 -2 1 93.53 90.35 7.18 o -5 -2 1 7.09 6.39 2.23 o -4 -2 1 158.35 150.85 6.60 o -3 -2 1 3435.97 3404.07 77.39 o -2 -2 1 11585.14 12054.19 42.96 o -1 -2 1 2681.57 2752.24 44.69 o 0 -2 1 210.49 204.49 3.01 o 1 -2 1 322.51 306.99 2.88 o 2 -2 1 246.27 275.22 2.51 o 3 -2 1 2414.17 2385.02 30.72 o 4 -2 1 4234.42 3961.04 30.31 o 5 -2 1 4414.95 4201.54 34.50 o 6 -2 1 2582.96 2599.09 14.88 o 7 -2 1 264.11 254.02 7.00 o 8 -2 1 232.67 254.00 23.22 o -9 -1 1 453.66 488.51 13.72 o -8 -1 1 706.56 728.12 11.07 o -7 -1 1 52.78 56.10 4.58 o -6 -1 1 215.18 196.65 3.51 o -5 -1 1 2003.85 2004.46 22.52 o -4 -1 1 10148.17 10233.24 36.77 o -3 -1 1 15126.50 15303.08 76.03 o -2 -1 1 3987.51 4441.91 46.95 o -1 -1 1 2313.69 2433.34 23.95 o 0 -1 1 84.28 108.23 3.95 o 1 -1 1 748.94 755.81 7.85 o 2 -1 1 9367.01 9999.13 84.04 o 3 -1 1 6078.16 6323.94 37.39 o 4 -1 1 623.23 542.93 8.57 o 5 -1 1 1068.12 975.98 25.17 o 6 -1 1 210.71 220.93 26.61 o 7 -1 1 169.28 162.97 8.82 o 8 -1 1 183.78 191.92 6.87 o -9 0 1 149.24 153.46 8.11 o -8 0 1 263.82 266.41 10.39 o -7 0 1 24.07 22.72 2.82 o -6 0 1 450.19 385.47 10.35 o -5 0 1 196.67 182.16 6.37 o -4 0 1 424.39 432.10 8.96 o -3 0 1 14.72 25.16 1.29 o -2 0 1 1462.20 1423.10 29.00 o -1 0 1 9.67 10.35 0.72 o 0 0 1 4291.95 4458.23 24.39 o 1 0 1 4650.34 4861.78 58.94 o 2 0 1 898.99 865.28 8.18 o 3 0 1 400.17 368.12 8.45 o 4 0 1 0.77 2.39 2.25 o 5 0 1 391.69 426.65 7.70 o 6 0 1 324.33 340.59 7.58 o 7 0 1 560.56 605.55 30.61 o 8 0 1 958.05 995.92 13.37 o -9 1 1 595.19 621.28 11.05 o -8 1 1 1482.75 1484.77 9.62 o -7 1 1 762.90 787.14 9.16 o -6 1 1 887.82 856.72 9.96 o -5 1 1 1549.05 1614.17 16.80 o -4 1 1 879.56 941.51 22.11 o -3 1 1 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1782.20 19.63 o -3 3 1 782.62 745.07 21.00 o -2 3 1 578.95 595.93 8.67 o -1 3 1 723.13 791.52 9.25 o 0 3 1 22.15 24.08 1.61 o 1 3 1 1359.59 1343.58 19.32 o 2 3 1 4391.50 4303.03 29.86 o 3 3 1 8461.29 8310.18 227.11 o 4 3 1 2496.52 2448.55 45.51 o 5 3 1 13.84 10.46 4.27 o 6 3 1 38.30 35.05 4.92 o 7 3 1 258.55 244.79 7.26 o -9 4 1 18.14 12.35 3.70 o -8 4 1 111.16 105.03 9.83 o -7 4 1 597.41 573.63 10.75 o -6 4 1 3658.54 3462.08 44.18 o -5 4 1 4425.40 4267.64 70.03 o -4 4 1 309.39 267.72 4.96 o -3 4 1 95.84 91.40 2.07 o -2 4 1 227.14 295.90 7.60 o -1 4 1 771.50 675.77 9.15 o 0 4 1 2733.01 2746.24 16.36 o 1 4 1 3980.18 4003.73 47.49 o 2 4 1 2612.91 2445.24 41.42 o 3 4 1 703.78 686.36 8.17 o 4 4 1 29.75 28.57 3.90 o 5 4 1 367.01 338.91 18.77 o 6 4 1 52.71 57.34 4.15 o 7 4 1 5.63 8.50 3.91 o -8 5 1 178.74 175.74 4.91 o -7 5 1 375.07 331.46 5.53 o -6 5 1 42.95 35.83 3.07 o -5 5 1 233.95 238.90 6.58 o -4 5 1 80.83 87.92 4.13 o -3 5 1 272.71 283.33 5.95 o -2 5 1 249.08 215.89 4.44 o -1 5 1 111.66 104.28 3.72 o 0 5 1 480.88 505.47 5.39 o 1 5 1 293.33 301.34 3.73 o 2 5 1 3.88 4.75 2.74 o 3 5 1 2.09 6.40 3.59 o 4 5 1 4.16 2.36 3.90 o 5 5 1 557.50 551.84 7.42 o 6 5 1 1238.40 1198.98 21.29 o -8 6 1 69.89 70.12 4.08 o -7 6 1 384.75 362.85 8.59 o -6 6 1 400.14 396.25 15.24 o -5 6 1 28.14 27.54 2.73 o -4 6 1 1475.37 1452.70 9.51 o -3 6 1 3741.53 3728.53 21.49 o -2 6 1 2151.01 2225.20 46.43 o -1 6 1 1044.11 987.98 9.47 o 0 6 1 625.48 643.44 13.10 o 1 6 1 119.61 110.61 2.77 o 2 6 1 441.57 424.15 5.37 o 3 6 1 502.88 472.44 12.33 o 4 6 1 986.59 950.61 14.24 o 5 6 1 947.13 928.94 20.96 o 6 6 1 409.98 409.16 7.42 o -7 7 1 18.67 20.33 3.94 o -6 7 1 138.79 127.35 7.61 o -5 7 1 547.18 532.81 8.19 o -4 7 1 534.30 525.80 11.02 o -3 7 1 537.02 495.64 7.45 o -2 7 1 51.76 42.50 7.64 o -1 7 1 512.08 503.80 23.92 o 0 7 1 173.81 151.14 4.90 o 1 7 1 125.89 129.38 7.05 o 2 7 1 24.28 20.12 3.76 o 3 7 1 47.40 39.92 4.14 o 4 7 1 9.88 4.27 6.77 o 5 7 1 4.54 4.80 4.57 o -6 8 1 5.72 4.33 4.03 o -5 8 1 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