#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/99/2219952.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_2219952_Fobs loop_ _publ_author_name 'Nemati Kharat, Ali' 'Ahmadian, Maryam' 'Bakhoda, Ghasem' 'Abbasi, Alireza' _publ_section_title ; Monoclinic modification of 1,2-bis(diphenylselenophosphinoyl)ethane ; _journal_coeditor_code NG2502 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2246 _journal_volume 64 _journal_year 2008 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 121.654 _cell_angle_gamma 90.000 _cell_length_a 15.8275 _cell_length_b 9.2057 _cell_length_c 19.6970 _exptl_crystal_F_000 1112.00 _reflns_d_resolution_high 0.8108 _[local]_cod_data_source_file ng2502Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Se-data' _shelx_refln_list_code 4 _shelx_F_calc_maximum 218.05 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 12 0 0 4208.08 4136.91 63.77 o 14 0 0 2218.65 1983.35 77.39 o 16 0 0 46.54 8.08 47.41 o 1 1 0 25530.47 25783.11 284.34 o 3 1 0 20114.37 20721.55 77.89 o 5 1 0 544.43 572.33 78.74 o 7 1 0 10488.02 10330.28 159.03 o 9 1 0 18131.21 17866.46 429.12 o 11 1 0 6734.26 6618.28 175.18 o 13 1 0 1474.25 1550.26 146.01 o 15 1 0 1.25 0.00 56.40 o 0 2 0 15980.42 15814.01 194.57 o 2 2 0 21950.07 21909.11 266.07 o 4 2 0 1200.15 1307.55 41.85 o 6 2 0 4816.77 5171.16 151.83 o 8 2 0 8494.87 8305.83 156.74 o 10 2 0 6294.31 6295.40 67.63 o 12 2 0 549.88 589.44 64.25 o 14 2 0 107.91 178.69 64.11 o 16 2 0 855.16 641.65 339.40 o 1 3 0 8996.82 9293.24 87.48 o 3 3 0 325.53 408.79 40.28 o 5 3 0 3334.09 3284.73 43.85 o 7 3 0 10716.68 10804.74 112.66 o 9 3 0 7412.16 7117.15 58.66 o 11 3 0 2067.10 2022.01 101.30 o 13 3 0 238.62 314.30 69.99 o 15 3 0 369.92 282.14 234.63 o 0 4 0 16259.25 15900.96 113.66 o 2 4 0 5914.41 6088.52 40.96 o 4 4 0 1222.63 1362.22 43.65 o 6 4 0 4311.67 4268.68 40.68 o 8 4 0 6685.90 6410.39 55.72 o 10 4 0 3483.91 3475.66 64.72 o 12 4 0 937.64 947.07 53.04 o 14 4 0 76.51 0.00 376.76 o 1 5 0 19843.82 19118.09 58.43 o 3 5 0 8086.52 7894.15 63.20 o 5 5 0 37.12 73.55 38.97 o 7 5 0 3849.39 3889.91 38.65 o 9 5 0 4638.52 4639.04 93.08 o 11 5 0 2773.24 2624.61 76.74 o 13 5 0 424.25 1178.77 393.91 o 0 6 0 13170.05 12920.52 92.45 o 2 6 0 18870.24 18721.91 47.86 o 4 6 0 800.77 821.54 36.45 o 6 6 0 9.03 0.00 37.08 o 8 6 0 1286.74 1359.31 47.19 o 10 6 0 2627.19 2728.49 46.17 o 12 6 0 1277.97 1363.73 48.74 o 14 6 0 32.66 125.27 69.77 o 1 7 0 5918.44 5684.13 38.95 o 3 7 0 1123.12 1077.30 36.72 o 5 7 0 59.88 62.80 37.28 o 7 7 0 449.34 521.33 83.08 o 9 7 0 451.84 458.45 42.85 o 11 7 0 848.83 791.81 212.14 o 13 7 0 13.33 71.13 54.93 o 0 8 0 889.65 993.58 46.69 o 2 8 0 124.76 226.76 38.10 o 4 8 0 34.90 109.67 42.73 o 6 8 0 1165.68 1184.55 61.23 o 8 8 0 805.59 663.60 44.32 o 10 8 0 4.18 0.00 70.87 o 1 9 0 10.03 89.78 37.41 o 3 9 0 103.06 240.18 55.96 o 5 9 0 439.78 481.53 45.73 o 7 9 0 380.39 439.78 39.34 o 9 9 0 63.22 727.94 287.19 o 0 10 0 268.09 353.44 59.90 o 2 10 0 6.41 14.91 34.68 o 4 10 0 133.69 219.30 51.78 o 6 10 0 357.31 532.64 60.54 o 1 11 0 3.72 929.10 324.27 o 3 11 0 0.50 679.44 383.08 o -15 1 1 541.34 296.96 232.89 o -13 1 1 251.64 270.38 166.21 o -11 1 1 1200.12 1265.81 88.74 o -9 1 1 94.32 120.56 58.42 o -7 1 1 2052.24 2067.31 56.88 o -5 1 1 354.50 283.85 68.08 o -3 1 1 6506.48 7018.69 62.17 o -1 1 1 4040.18 4496.43 55.40 o 1 1 1 24839.16 25312.31 353.30 o 3 1 1 11068.73 11257.94 163.73 o 5 1 1 5150.27 5436.83 168.79 o 7 1 1 3075.55 3126.61 68.15 o 9 1 1 1598.20 1547.94 66.69 o 11 1 1 1069.13 1004.94 60.29 o 13 1 1 5.35 18.83 59.96 o 15 1 1 136.20 733.20 355.30 o -16 2 1 135.26 57.12 70.68 o -14 2 1 117.38 49.50 64.43 o -12 2 1 30.70 36.13 59.02 o -10 2 1 756.35 748.43 58.54 o -8 2 1 2461.59 2609.74 70.30 o -6 2 1 90.93 82.64 47.26 o -4 2 1 1472.30 1479.48 41.86 o -2 2 1 9087.16 9303.16 57.03 o 0 2 1 16781.04 17182.65 73.09 o 2 2 1 2544.19 2703.88 65.75 o 4 2 1 1876.79 1762.53 49.59 o 6 2 1 11331.30 12049.57 199.49 o 8 2 1 5351.15 5351.73 63.56 o 10 2 1 16.78 79.20 124.91 o 12 2 1 393.45 524.91 63.17 o 14 2 1 265.53 1258.30 519.57 o -15 3 1 578.37 385.43 364.22 o -13 3 1 654.69 834.70 58.98 o -11 3 1 3508.52 3599.94 195.65 o -9 3 1 385.23 448.14 48.69 o -7 3 1 451.91 435.26 40.46 o -5 3 1 4334.50 4472.04 39.44 o -3 3 1 24735.07 24690.44 88.98 o -1 3 1 17583.08 17344.61 94.88 o 1 3 1 26.03 50.94 39.76 o 3 3 1 506.28 436.15 42.94 o 5 3 1 4434.68 4605.47 50.64 o 7 3 1 6043.69 6131.28 50.99 o 9 3 1 1817.22 1891.26 77.58 o 11 3 1 1855.21 1843.54 69.43 o 13 3 1 113.03 159.78 59.64 o 15 3 1 131.97 30.72 150.18 o -14 4 1 1057.83 983.07 52.97 o -12 4 1 3417.15 3299.88 57.62 o -10 4 1 10423.48 10093.31 159.06 o -8 4 1 622.54 691.60 41.35 o -6 4 1 3578.69 3544.01 42.41 o -4 4 1 1240.94 969.92 40.08 o -2 4 1 17904.87 17097.08 54.93 o 0 4 1 14059.17 14570.12 58.72 o 2 4 1 13660.90 14531.74 101.64 o 4 4 1 1126.12 1312.93 44.44 o 6 4 1 260.32 219.37 48.09 o 8 4 1 1095.37 1118.04 37.39 o 10 4 1 60.40 63.59 57.14 o 12 4 1 1.13 60.37 52.35 o 14 4 1 45.15 0.00 154.53 o -15 5 1 1379.73 1094.94 354.79 o -13 5 1 3819.48 4178.76 297.87 o -11 5 1 2679.34 2794.57 88.58 o -9 5 1 1577.16 1651.16 60.92 o -7 5 1 82.92 107.97 35.07 o -5 5 1 8353.66 8369.68 39.89 o -3 5 1 16087.57 15557.38 56.39 o -1 5 1 19596.56 19380.38 84.09 o 1 5 1 4314.43 4213.14 43.19 o 3 5 1 4.28 4.87 42.21 o 5 5 1 3483.96 3637.80 44.25 o 7 5 1 1578.57 1608.11 37.00 o 9 5 1 2619.46 2722.41 57.63 o 11 5 1 434.56 389.73 55.01 o 13 5 1 1.35 1143.40 666.65 o -14 6 1 564.48 323.25 102.53 o -12 6 1 1288.34 1321.02 58.04 o -10 6 1 572.71 658.75 52.68 o -8 6 1 30.99 74.48 44.76 o -6 6 1 2554.55 2584.17 36.43 o -4 6 1 7904.22 7743.54 59.75 o -2 6 1 11906.38 11520.46 72.82 o 0 6 1 4468.86 4400.54 43.92 o 2 6 1 10.23 23.16 41.85 o 4 6 1 2633.63 2571.86 39.80 o 6 6 1 4643.20 4730.91 69.71 o 8 6 1 3520.07 3646.55 61.95 o 10 6 1 392.84 521.13 42.65 o 12 6 1 4.68 51.92 51.88 o -13 7 1 211.39 132.07 49.01 o -11 7 1 1018.01 1016.00 62.10 o -9 7 1 19.94 65.34 44.62 o -7 7 1 346.88 363.65 56.42 o -5 7 1 2073.53 2177.15 36.29 o -3 7 1 4066.90 4117.02 40.87 o -1 7 1 1031.90 1051.78 35.35 o 1 7 1 430.33 486.46 44.67 o 3 7 1 3781.40 3653.85 50.67 o 5 7 1 8685.65 8596.23 44.10 o 7 7 1 10284.10 10278.29 131.00 o 9 7 1 2419.42 2526.35 46.63 o 11 7 1 155.91 233.24 45.45 o -12 8 1 632.61 325.97 184.56 o -10 8 1 110.95 761.57 206.86 o -8 8 1 44.48 132.85 38.16 o -6 8 1 1711.25 1854.48 36.63 o -4 8 1 8930.18 8916.16 83.59 o -2 8 1 7141.54 7212.85 59.89 o 0 8 1 1565.23 1546.47 35.94 o 2 8 1 164.89 190.46 37.03 o 4 8 1 4209.33 4128.58 54.79 o 6 8 1 8090.37 8174.62 132.73 o 8 8 1 4416.34 4662.93 140.31 o 10 8 1 1454.39 1227.58 242.84 o -9 9 1 884.26 946.94 111.92 o -7 9 1 122.66 259.87 40.06 o -5 9 1 1779.62 1815.09 40.93 o -3 9 1 4500.13 4397.30 52.86 o -1 9 1 3971.21 3852.58 39.36 o 1 9 1 763.60 722.66 34.37 o 3 9 1 547.19 646.83 43.11 o 5 9 1 2005.81 2169.32 48.91 o 7 9 1 2587.90 2446.86 186.46 o 9 9 1 1837.38 1757.46 242.46 o -8 10 1 358.73 304.49 106.47 o -6 10 1 769.87 1248.14 198.04 o -4 10 1 3409.95 3343.74 77.14 o -2 10 1 3411.14 3570.86 75.51 o 0 10 1 4338.97 4372.13 55.50 o 2 10 1 426.46 457.49 59.25 o 4 10 1 288.64 879.96 275.83 o 6 10 1 431.79 377.37 98.63 o -3 11 1 1806.22 1748.11 333.92 o -1 11 1 1613.02 1439.90 434.30 o 1 11 1 1177.76 1072.36 238.70 o 3 11 1 8.42 122.32 34.54 o -16 0 2 4010.48 3893.76 2206.22 o -14 0 2 7212.26 7433.57 160.18 o -12 0 2 3582.89 3496.48 86.76 o -10 0 2 651.78 526.98 80.73 o -2 0 2 360.47 489.86 139.46 o 0 0 2 420.51 471.30 103.36 o 6 0 2 10945.23 10601.42 187.68 o 8 0 2 112.96 60.28 84.15 o 10 0 2 1986.00 2220.57 88.82 o 12 0 2 5971.61 6176.65 517.92 o 14 0 2 3388.52 4564.19 2319.13 o -17 1 2 631.11 423.95 154.97 o -15 1 2 3073.80 3571.07 91.70 o -13 1 2 6690.00 6626.17 90.15 o -11 1 2 1329.41 1347.86 125.29 o -9 1 2 51.09 8.70 58.29 o -7 1 2 16354.01 16580.84 300.11 o -5 1 2 30429.92 30484.79 241.23 o -3 1 2 16073.38 16334.62 129.68 o -1 1 2 922.41 1017.72 54.29 o 1 1 2 6752.58 7250.44 83.53 o 3 1 2 37124.14 36282.34 210.14 o 5 1 2 17372.43 18211.70 120.82 o 7 1 2 645.56 591.75 58.00 o 9 1 2 1205.70 1190.86 69.00 o 11 1 2 1968.37 1758.92 66.61 o 13 1 2 3775.64 3886.60 52.43 o -16 2 2 632.49 430.15 304.36 o -14 2 2 1286.18 1456.61 69.38 o -12 2 2 2018.01 1978.65 61.12 o -10 2 2 3813.59 3764.84 132.42 o -8 2 2 13456.06 13368.41 114.47 o -6 2 2 26996.59 26745.12 211.25 o -4 2 2 31748.58 30901.93 177.31 o -2 2 2 7943.15 8415.50 51.13 o 2 2 2 12153.32 12114.62 77.13 o 4 2 2 47547.07 50231.78 155.43 o 6 2 2 24606.86 25636.91 1436.90 o 8 2 2 250.46 337.65 131.24 o 10 2 2 345.93 407.60 63.76 o 12 2 2 2327.09 2210.84 153.70 o 14 2 2 1709.93 1694.24 773.02 o -15 3 2 392.51 56.66 245.71 o -13 3 2 29.36 0.00 54.61 o -11 3 2 1058.44 931.01 63.91 o -9 3 2 11656.29 11606.87 138.50 o -7 3 2 37166.57 37279.59 576.76 o -5 3 2 36561.60 35904.21 135.76 o -3 3 2 23960.38 24364.63 92.26 o -1 3 2 2.12 9.55 36.47 o 1 3 2 43297.74 42060.66 147.09 o 5 3 2 25234.46 25026.60 301.24 o 7 3 2 17903.98 17693.66 180.95 o 9 3 2 2771.67 2922.71 124.14 o 11 3 2 984.48 951.97 115.22 o 13 3 2 1539.13 1630.72 65.04 o 15 3 2 326.87 239.47 167.89 o -16 4 2 326.00 159.33 156.74 o -14 4 2 1851.02 2368.66 370.07 o -12 4 2 618.71 480.50 56.80 o -10 4 2 190.31 156.53 53.64 o -8 4 2 5432.75 5458.73 78.82 o -6 4 2 12149.98 11772.50 93.10 o -4 4 2 18935.56 18627.80 67.58 o -2 4 2 2194.52 2229.50 43.98 o 0 4 2 59.50 29.29 42.28 o 2 4 2 18285.56 18306.09 67.46 o 4 4 2 10463.67 9934.10 51.56 o 6 4 2 9435.75 9545.28 85.61 o 8 4 2 2518.33 2627.97 47.68 o 10 4 2 720.31 706.91 63.35 o 12 4 2 945.03 1013.58 58.41 o 14 4 2 575.84 397.67 175.36 o -15 5 2 1140.01 963.20 297.18 o -13 5 2 2309.23 2400.08 74.74 o -11 5 2 2387.80 2171.32 49.88 o -9 5 2 9.19 0.00 36.33 o -7 5 2 2830.51 2827.99 37.27 o -5 5 2 7676.24 7601.30 71.25 o -3 5 2 4001.75 3972.11 54.38 o -1 5 2 788.83 861.50 68.07 o 1 5 2 1589.41 1494.85 51.51 o 3 5 2 2830.46 2546.45 43.20 o 5 5 2 4819.34 4989.63 48.28 o 7 5 2 79.66 100.46 39.79 o 9 5 2 778.29 799.38 45.25 o 11 5 2 1144.09 1002.56 57.85 o 13 5 2 826.28 1686.99 476.97 o -14 6 2 1338.83 1224.62 357.17 o -12 6 2 1118.55 1176.55 48.13 o -10 6 2 2081.76 1941.35 41.83 o -8 6 2 16.01 70.35 38.87 o -6 6 2 2483.41 2475.14 53.39 o -4 6 2 536.52 489.39 40.34 o -2 6 2 2105.24 1988.56 74.29 o 0 6 2 17.56 0.00 40.79 o 2 6 2 839.26 763.12 37.50 o 4 6 2 1537.66 1474.08 39.21 o 6 6 2 17.48 27.89 37.90 o 8 6 2 374.59 388.69 48.95 o 10 6 2 1685.82 1651.36 47.27 o 12 6 2 1364.70 1295.83 57.48 o -13 7 2 238.13 170.51 40.82 o -11 7 2 406.60 468.78 48.41 o -9 7 2 3.18 106.74 38.45 o -7 7 2 394.73 413.45 42.50 o -5 7 2 2549.24 2512.01 38.67 o -3 7 2 872.06 879.98 35.71 o -1 7 2 75.57 128.02 37.36 o 1 7 2 2405.17 2383.20 40.61 o 3 7 2 885.42 764.60 68.19 o 5 7 2 913.81 996.83 42.69 o 7 7 2 4.44 0.00 44.05 o 9 7 2 580.47 811.10 160.07 o 11 7 2 992.45 944.59 48.76 o -12 8 2 23.68 33.49 32.09 o -10 8 2 2.89 576.40 261.40 o -8 8 2 996.12 1150.19 40.78 o -6 8 2 918.48 974.13 34.73 o -4 8 2 285.53 414.55 38.35 o -2 8 2 94.22 173.13 33.21 o 0 8 2 45.08 126.34 36.84 o 2 8 2 1959.06 2018.00 38.35 o 4 8 2 1126.70 1205.71 41.07 o 6 8 2 385.34 397.26 39.86 o 8 8 2 61.66 795.55 395.20 o 10 8 2 159.28 98.29 52.36 o -9 9 2 542.23 440.77 139.32 o -7 9 2 731.16 824.38 39.46 o -5 9 2 715.91 1219.59 227.95 o -3 9 2 594.16 575.79 38.82 o -1 9 2 5.41 45.21 38.86 o 1 9 2 1882.91 1901.05 36.71 o 3 9 2 1052.10 1067.21 51.43 o 5 9 2 800.04 887.46 50.30 o 7 9 2 1151.86 945.23 145.48 o 9 9 2 214.86 199.73 54.32 o -8 10 2 16.07 390.88 140.20 o -6 10 2 33.26 0.00 110.98 o -4 10 2 56.11 336.31 100.83 o -2 10 2 125.61 185.19 38.66 o 0 10 2 120.90 148.52 42.92 o 2 10 2 66.30 719.70 261.73 o 4 10 2 85.24 139.64 32.73 o 6 10 2 24.80 4.58 32.97 o -3 11 2 61.41 10.15 40.17 o -1 11 2 2.25 31.10 68.69 o 1 11 2 243.29 334.67 54.03 o 3 11 2 266.21 290.15 68.86 o -17 1 3 235.24 33.72 47.87 o -15 1 3 1.78 78.66 50.52 o -13 1 3 182.56 144.87 59.79 o -11 1 3 2426.13 2621.27 61.72 o -9 1 3 4194.93 4356.23 89.37 o -7 1 3 22202.07 23659.17 247.27 o -5 1 3 434.14 378.31 46.81 o -3 1 3 70.65 96.41 50.64 o -1 1 3 24547.40 24705.90 295.89 o 1 1 3 20895.33 21372.67 216.49 o 3 1 3 4611.31 5047.48 152.99 o 5 1 3 21.51 0.00 94.09 o 7 1 3 282.05 273.17 64.55 o 9 1 3 1972.48 2016.38 61.58 o 11 1 3 113.85 214.92 63.94 o 13 1 3 628.99 998.94 712.59 o 15 1 3 88.50 0.00 30.29 o -16 2 3 2.39 87.32 103.59 o -14 2 3 22.64 0.00 73.60 o -12 2 3 1732.71 1763.59 87.06 o -10 2 3 4768.20 4574.37 117.20 o -8 2 3 10590.25 10929.42 78.75 o -6 2 3 6717.60 6655.92 46.05 o -4 2 3 7324.18 7250.18 49.78 o -2 2 3 2402.73 2464.89 48.06 o 0 2 3 518.25 525.30 45.60 o 2 2 3 15154.14 16025.95 85.72 o 4 2 3 4496.07 4621.54 50.25 o 6 2 3 1354.48 1349.43 55.25 o 8 2 3 1221.64 1310.69 113.31 o 10 2 3 72.41 166.28 94.92 o 12 2 3 75.16 167.01 85.58 o 14 2 3 24.93 328.22 497.05 o -17 3 3 214.08 193.42 123.71 o -15 3 3 78.99 649.59 294.19 o -13 3 3 850.19 745.75 55.04 o -11 3 3 29.99 110.98 59.30 o -9 3 3 3065.29 3128.84 63.12 o -7 3 3 6053.67 6123.50 70.86 o -5 3 3 1347.35 1280.33 41.23 o -3 3 3 1314.67 1346.27 37.46 o -1 3 3 3760.04 3598.35 41.47 o 1 3 3 7865.24 7949.69 63.58 o 3 3 3 882.83 818.79 50.61 o 5 3 3 696.02 650.75 40.26 o 7 3 3 36.75 15.90 55.41 o 9 3 3 1406.51 1319.19 65.01 o 11 3 3 1162.54 1070.93 68.88 o 13 3 3 287.51 333.63 78.55 o -16 4 3 575.97 313.85 177.61 o -14 4 3 1567.96 1651.53 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