#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:45:31 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181286 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/64/2236420.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_2236420_Fobs loop_ _publ_author_name 'Davis, Wade L.' 'Muller, Alfred' _publ_section_title ; Diphenyl(pyridin-2-yl)phosphane selenide ; _journal_coeditor_code KP2438 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3073 _journal_volume 68 _journal_year 2012 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.8092 _cell_length_b 9.4066 _cell_length_c 18.2661 _exptl_crystal_F_000 688.00 _reflns_d_resolution_high 0.8398 _cod_data_source_file kp2438Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cu_12fm_am1_0m in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 127.17 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x+1/2, -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 4 0 0 1435.88 1852.83 56.73 o 6 0 0 2246.67 2100.01 64.28 o 8 0 0 1867.42 1837.12 81.43 o 2 1 0 10378.65 10160.55 226.14 o 3 1 0 530.15 519.83 12.68 o 4 1 0 5717.37 5917.96 96.49 o 5 1 0 283.62 247.71 12.66 o 6 1 0 7.99 16.69 5.18 o 7 1 0 692.89 1032.10 52.73 o 8 1 0 1656.50 1720.03 56.75 o 1 2 0 17.28 24.19 1.45 o 2 2 0 1.24 5.35 1.80 o 3 2 0 13962.12 14675.92 392.34 o 4 2 0 1595.42 1794.87 35.89 o 5 2 0 2700.67 2852.21 55.69 o 6 2 0 596.71 618.29 21.44 o 7 2 0 121.56 166.24 20.81 o 10 2 0 218.11 179.86 12.70 o 1 3 0 2326.30 2144.37 84.70 o 2 3 0 790.59 779.87 21.39 o 3 3 0 94.21 81.84 5.81 o 4 3 0 2991.65 3265.40 68.86 o 5 3 0 5674.31 5795.21 131.23 o 6 3 0 158.97 164.53 13.94 o 7 3 0 1944.31 2022.48 53.24 o 8 3 0 439.00 446.81 22.14 o 9 3 0 9.60 18.87 6.00 o 1 4 0 76.21 67.30 7.74 o 2 4 0 282.05 297.13 14.06 o 3 4 0 355.76 316.40 22.23 o 4 4 0 2883.36 2835.93 121.74 o 5 4 0 220.52 241.26 13.24 o 6 4 0 3424.94 3340.38 75.75 o 7 4 0 446.35 476.95 23.93 o 8 4 0 89.00 145.93 41.11 o 9 4 0 4.23 8.21 5.49 o 1 5 0 25.41 29.08 4.63 o 2 5 0 4514.73 4390.36 119.94 o 3 5 0 1993.26 1895.11 83.41 o 4 5 0 1616.77 1526.36 32.38 o 5 5 0 1675.02 1677.62 43.51 o 6 5 0 620.76 618.82 27.97 o 7 5 0 622.09 706.83 24.88 o 8 5 0 1722.45 1773.21 87.35 o 9 5 0 69.18 58.46 13.55 o 1 6 0 1250.65 1269.04 62.36 o 2 6 0 3234.28 3165.19 153.68 o 3 6 0 6944.33 6902.67 128.79 o 4 6 0 243.57 256.51 10.89 o 5 6 0 2243.81 2294.04 110.68 o 6 6 0 280.14 317.05 33.28 o 7 6 0 1027.20 1021.03 39.71 o 8 6 0 1016.15 926.37 54.01 o 1 7 0 6822.97 6710.54 156.85 o 3 7 0 318.25 336.18 18.14 o 4 7 0 12.94 19.93 8.12 o 5 7 0 2716.89 2849.76 131.87 o 6 7 0 171.30 203.04 26.49 o 7 7 0 897.46 860.30 32.96 o 0 8 0 4627.90 4639.32 133.62 o 1 8 0 877.11 1020.44 117.42 o 2 8 0 3195.94 3180.29 97.49 o 3 8 0 1445.05 1511.88 51.07 o 4 8 0 0.38 22.53 10.20 o 5 8 0 34.67 37.20 11.06 o 2 9 0 1653.18 1654.09 67.45 o 3 9 0 321.47 322.61 24.11 o 4 9 0 882.60 980.04 46.32 o 1 10 0 699.31 722.31 33.36 o 2 10 0 471.48 500.19 26.81 o 3 10 0 715.54 731.50 35.22 o 4 10 0 569.29 603.86 30.21 o 1 11 0 61.23 62.80 7.73 o 1 0 1 0.29 -0.86 4.08 o 2 0 1 2492.82 2541.45 57.65 o 3 0 1 276.42 293.63 10.85 o 4 0 1 2685.99 2761.38 65.93 o 5 0 1 155.89 186.50 9.21 o 6 0 1 34.97 39.58 7.98 o 7 0 1 394.76 418.07 62.46 o 8 0 1 2604.97 2693.30 109.69 o -10 1 1 796.99 1022.87 148.33 o -8 1 1 1078.82 1241.34 58.68 o -7 1 1 2185.37 2390.84 179.22 o -6 1 1 2709.66 2685.54 51.16 o -5 1 1 328.57 354.08 15.41 o -4 1 1 955.06 982.68 31.30 o -3 1 1 6820.11 7075.24 124.31 o -2 1 1 9339.86 9609.34 206.88 o -1 1 1 108.80 98.81 5.98 o 0 1 1 1303.81 1309.87 51.19 o 1 1 1 115.99 105.92 5.11 o 2 1 1 8750.02 8935.06 201.33 o 3 1 1 6707.66 7071.81 137.47 o 4 1 1 901.98 890.19 26.64 o 5 1 1 356.67 357.92 15.10 o 6 1 1 2908.24 2842.50 51.37 o 7 1 1 2214.25 2367.18 69.06 o 8 1 1 1121.60 1094.60 42.22 o 9 1 1 1337.99 1354.07 46.53 o -8 2 1 165.35 229.50 24.01 o -7 2 1 2051.75 1991.37 54.37 o -6 2 1 2018.00 2051.40 38.48 o -5 2 1 5638.03 5852.61 120.96 o -4 2 1 1142.03 1184.07 25.77 o -3 2 1 105.65 115.02 5.74 o -2 2 1 7014.93 7093.13 162.33 o -1 2 1 5817.50 5873.91 132.74 o 1 2 1 5747.52 5836.95 130.44 o 2 2 1 7125.11 7321.43 122.52 o 3 2 1 141.30 149.12 5.90 o 4 2 1 1198.77 1247.10 29.95 o 5 2 1 5662.35 5861.20 107.24 o 6 2 1 2073.95 2057.29 56.74 o 7 2 1 2085.36 2088.37 65.40 o 8 2 1 180.72 285.45 25.58 o 9 2 1 137.83 112.49 17.71 o -10 3 1 88.19 98.76 12.30 o -9 3 1 555.13 523.88 36.84 o -8 3 1 143.81 184.14 18.43 o -7 3 1 469.19 496.56 20.11 o -6 3 1 1052.29 1083.74 22.95 o -5 3 1 861.28 839.53 20.56 o -4 3 1 1355.86 1358.71 31.26 o -3 3 1 4643.30 4734.62 97.85 o -2 3 1 834.84 847.29 28.26 o -1 3 1 3114.44 3054.33 82.42 o 0 3 1 1995.63 2090.71 80.84 o 1 3 1 3240.18 3071.76 70.42 o 2 3 1 839.02 824.56 18.27 o 3 3 1 4877.60 5031.34 87.44 o 4 3 1 1285.85 1293.87 31.57 o 5 3 1 876.27 868.42 20.44 o 6 3 1 1148.29 1173.26 23.70 o 7 3 1 450.33 483.48 16.72 o 8 3 1 174.15 192.01 17.89 o 9 3 1 548.23 494.71 21.26 o -9 4 1 4.36 8.16 8.64 o -8 4 1 812.50 839.99 52.88 o -7 4 1 66.28 91.18 17.54 o -6 4 1 324.48 375.53 32.19 o -5 4 1 1976.13 1953.02 47.73 o -4 4 1 4099.55 3935.37 166.58 o -3 4 1 2481.67 2613.69 108.14 o -2 4 1 7444.70 7769.22 298.85 o -1 4 1 2329.34 2353.22 64.40 o 0 4 1 583.63 533.99 22.71 o 1 4 1 2104.60 2177.13 89.77 o 2 4 1 7693.42 7824.87 204.41 o 3 4 1 2434.13 2510.11 107.31 o 4 4 1 4218.65 4155.30 167.28 o 5 4 1 1936.16 1816.55 45.70 o 6 4 1 324.91 330.49 21.01 o 7 4 1 88.42 107.26 8.44 o 8 4 1 766.66 808.44 34.23 o 9 4 1 6.07 9.57 5.67 o -9 5 1 10.09 14.10 6.33 o -8 5 1 836.42 815.56 51.42 o -7 5 1 243.47 242.92 14.94 o -6 5 1 2102.69 2169.29 65.80 o -5 5 1 1873.86 1821.98 41.69 o -4 5 1 1615.76 1594.33 42.98 o -3 5 1 1536.96 1508.46 68.02 o -2 5 1 1104.58 1088.43 50.70 o -1 5 1 1363.19 1324.13 60.61 o 2 5 1 1160.61 1106.49 36.41 o 3 5 1 1454.11 1404.71 66.50 o 4 5 1 1475.06 1492.68 32.68 o 5 5 1 1960.61 1935.56 42.58 o 6 5 1 1959.40 2005.68 65.71 o 7 5 1 209.03 210.95 16.62 o 8 5 1 776.63 810.64 50.11 o 9 5 1 10.60 12.53 6.95 o -8 6 1 940.06 1002.88 56.67 o -7 6 1 1218.62 1277.75 72.33 o -6 6 1 70.22 75.84 20.73 o -5 6 1 1412.12 1377.33 83.33 o -4 6 1 227.76 240.49 16.04 o -3 6 1 232.01 256.56 17.56 o -2 6 1 1829.55 1866.40 67.30 o -1 6 1 3208.59 3121.47 127.28 o 0 6 1 1087.08 1039.11 52.88 o 2 6 1 1860.89 1952.82 62.74 o 3 6 1 229.32 224.45 16.21 o 4 6 1 270.75 285.01 13.96 o 5 6 1 1513.71 1720.77 80.65 o 6 6 1 64.48 78.34 19.87 o 7 6 1 1348.02 1323.67 46.49 o 8 6 1 975.89 1065.53 56.74 o -8 7 1 220.40 220.99 22.66 o -7 7 1 1306.19 1313.64 70.55 o -6 7 1 39.18 39.91 17.36 o -5 7 1 213.46 159.49 27.27 o -4 7 1 259.20 262.19 13.96 o -3 7 1 1368.18 1383.29 47.91 o -2 7 1 298.61 369.13 32.91 o 0 7 1 532.93 465.53 35.09 o 1 7 1 350.24 355.36 29.71 o 2 7 1 278.56 345.84 40.95 o 3 7 1 1588.90 1553.58 38.33 o 4 7 1 247.00 254.08 12.04 o 5 7 1 186.04 176.18 28.45 o 6 7 1 19.46 24.10 15.52 o 7 7 1 1299.07 1302.61 44.00 o -5 8 1 270.36 268.87 15.09 o -4 8 1 639.89 640.50 21.10 o -2 8 1 1377.00 1425.95 52.82 o 0 8 1 92.79 185.12 17.37 o 1 8 1 1530.52 1545.01 79.71 o 3 8 1 580.92 648.05 28.24 o 4 8 1 635.70 663.55 36.54 o -5 9 1 90.00 103.69 15.63 o -4 9 1 659.23 661.29 35.70 o -3 9 1 150.67 160.15 18.38 o 0 9 1 1435.32 1461.56 75.43 o 2 9 1 191.38 259.41 16.03 o -4 10 1 745.82 734.75 35.18 o -3 10 1 594.04 610.39 31.12 o -2 10 1 970.62 1009.76 44.79 o -1 10 1 668.61 682.52 20.86 o 0 10 1 170.72 215.02 14.34 o 1 10 1 594.83 641.58 31.22 o 2 10 1 953.80 1026.47 44.15 o 3 10 1 564.63 584.88 30.79 o 4 10 1 760.75 748.16 34.63 o -1 11 1 270.59 277.46 16.19 o 0 11 1 237.88 227.36 12.88 o 1 11 1 295.51 298.26 15.21 o 0 0 2 262.83 273.89 13.73 o 2 0 2 4775.72 4981.63 134.84 o 3 0 2 1516.06 1645.91 40.34 o 4 0 2 1305.18 1368.14 36.18 o 5 0 2 4516.06 4742.97 111.12 o 6 0 2 4022.21 4073.75 112.92 o 7 0 2 334.80 316.04 31.12 o -10 1 2 354.43 354.32 22.00 o -9 1 2 284.32 338.83 23.85 o -8 1 2 989.61 1157.45 55.92 o -7 1 2 1290.66 1366.11 76.33 o -6 1 2 300.36 307.19 12.63 o -5 1 2 1571.05 1561.72 54.72 o -4 1 2 1949.50 2051.79 48.03 o -3 1 2 4829.39 5071.83 102.14 o -2 1 2 9149.31 8924.18 243.26 o -1 1 2 879.76 917.33 29.55 o 1 1 2 1101.03 1141.49 41.74 o 2 1 2 9181.02 9205.41 240.76 o 3 1 2 4906.30 5097.48 120.95 o 4 1 2 2229.27 2440.99 66.87 o 5 1 2 1647.09 1734.18 54.84 o 6 1 2 297.61 287.97 11.56 o 7 1 2 1329.78 1374.46 34.29 o 8 1 2 1008.26 1013.80 40.98 o 9 1 2 282.53 398.69 61.55 o -10 2 2 395.83 353.08 32.12 o -9 2 2 644.92 620.41 25.80 o -8 2 2 918.26 958.82 36.16 o -7 2 2 592.11 591.40 30.85 o -6 2 2 127.88 177.00 11.04 o -5 2 2 648.86 618.86 19.27 o -4 2 2 2036.19 2176.86 50.38 o -3 2 2 5495.33 5863.88 117.18 o -2 2 2 1536.71 1583.59 35.06 o -1 2 2 3224.74 2988.73 81.91 o 0 2 2 9754.24 9811.62 211.97 o 1 2 2 3086.45 2974.11 69.73 o 2 2 2 1752.73 1806.52 42.10 o 3 2 2 5698.91 5850.29 165.06 o 4 2 2 2273.83 2441.01 50.77 o 5 2 2 627.40 591.91 18.77 o 6 2 2 145.03 179.63 9.81 o 7 2 2 611.46 606.56 23.97 o 8 2 2 959.68 1008.43 38.20 o 9 2 2 636.21 649.48 27.95 o 10 2 2 424.87 492.68 29.87 o -9 3 2 107.44 144.70 19.48 o -8 3 2 647.11 646.93 33.92 o -7 3 2 1074.54 1072.33 23.86 o -6 3 2 1388.89 1401.94 29.36 o -5 3 2 2765.05 2767.79 61.31 o -4 3 2 1991.79 1974.46 44.08 o -3 3 2 1521.11 1676.43 83.48 o -2 3 2 3964.63 4230.91 114.32 o -1 3 2 3488.84 3477.03 92.20 o 0 3 2 1483.45 1549.57 36.70 o 1 3 2 3448.21 3397.95 77.53 o 2 3 2 3923.03 4002.53 93.05 o 3 3 2 1555.14 1686.26 41.90 o 4 3 2 2056.48 2024.14 44.17 o 5 3 2 2774.55 2796.39 53.55 o 6 3 2 1283.78 1291.05 26.83 o 7 3 2 1126.78 1196.21 33.52 o 8 3 2 598.11 594.74 17.70 o 9 3 2 119.82 150.75 40.19 o -9 4 2 121.04 111.68 8.63 o -8 4 2 605.25 651.20 37.04 o -7 4 2 621.02 686.17 41.37 o -6 4 2 2680.17 2470.29 115.66 o -5 4 2 3043.71 3007.17 69.71 o -4 4 2 952.96 974.43 52.07 o -3 4 2 2691.45 2685.24 115.70 o -2 4 2 3069.17 3151.10 129.61 o -1 4 2 230.38 268.06 12.51 o 0 4 2 4419.27 4358.56 115.63 o 1 4 2 184.78 215.88 8.33 o 2 4 2 3242.31 3307.07 128.74 o 3 4 2 2704.28 2810.08 96.40 o 4 4 2 933.07 945.85 51.20 o 5 4 2 3085.87 2983.38 53.46 o 6 4 2 2483.47 2434.39 55.19 o 7 4 2 661.13 705.70 20.91 o 8 4 2 547.53 544.78 27.34 o 9 4 2 133.58 131.66 10.98 o -9 5 2 261.85 292.47 17.28 o -8 5 2 592.72 553.30 27.99 o -7 5 2 732.50 814.85 26.16 o -6 5 2 390.80 410.44 25.03 o -5 5 2 907.09 897.24 27.48 o -4 5 2 3657.06 3462.05 57.47 o -3 5 2 1038.20 991.06 50.88 o -2 5 2 2324.57 2309.48 93.45 o -1 5 2 123.83 122.70 14.72 o 0 5 2 1500.92 1633.53 70.82 o 2 5 2 2165.59 2111.90 90.12 o 3 5 2 1025.17 1003.63 49.81 o 4 5 2 3501.19 3351.75 81.72 o 5 5 2 954.85 1015.87 29.67 o 6 5 2 342.99 361.63 22.10 o 7 5 2 720.55 774.83 40.66 o 8 5 2 556.80 598.09 40.31 o 9 5 2 237.80 227.00 21.78 o -8 6 2 1097.49 1063.85 58.11 o -7 6 2 83.93 88.49 21.33 o -6 6 2 137.22 182.31 27.76 o -5 6 2 495.83 510.33 26.81 o -4 6 2 214.85 207.57 9.70 o -3 6 2 3907.79 3888.77 75.45 o -2 6 2 2698.91 2670.80 64.87 o 0 6 2 1100.32 1058.12 54.60 o 1 6 2 3536.49 3373.86 134.84 o 2 6 2 2618.91 2658.12 56.80 o 3 6 2 3790.89 3681.76 65.08 o 4 6 2 194.34 196.48 9.73 o 5 6 2 474.06 477.22 24.79 o 6 6 2 127.16 173.30 29.75 o 7 6 2 61.21 54.17 9.91 o 8 6 2 1033.87 1046.19 56.01 o -8 7 2 100.76 87.56 14.33 o -7 7 2 787.75 785.39 50.05 o -6 7 2 838.93 869.88 59.38 o -5 7 2 1413.68 1445.82 42.04 o -4 7 2 104.95 99.93 9.66 o -3 7 2 281.90 286.44 18.00 o -2 7 2 1827.44 1920.56 166.56 o -1 7 2 828.24 851.34 48.15 o 0 7 2 6812.49 6892.57 189.07 o 1 7 2 742.68 749.25 27.03 o 2 7 2 1789.70 1760.03 49.99 o 3 7 2 258.38 285.05 14.08 o 4 7 2 122.41 127.91 9.97 o 5 7 2 1419.70 1494.76 75.92 o 6 7 2 898.99 920.24 35.41 o -6 8 2 557.41 551.69 29.96 o -5 8 2 390.80 368.53 23.78 o -4 8 2 1365.99 1340.49 41.14 o -2 8 2 557.83 580.02 43.04 o -1 8 2 1294.17 1341.99 72.72 o 0 8 2 376.82 373.83 19.16 o 1 8 2 1389.65 1323.05 71.26 o 2 8 2 641.97 687.95 33.52 o 3 8 2 967.24 1029.79 47.94 o 4 8 2 1340.05 1431.13 61.24 o 5 8 2 421.41 411.92 17.99 o 6 8 2 585.91 714.87 30.35 o -4 9 2 830.70 838.09 31.95 o -3 9 2 1086.81 1111.15 39.06 o 0 9 2 201.49 211.73 24.94 o 2 9 2 1626.33 1716.32 68.87 o 3 9 2 1064.47 1040.17 48.41 o 4 9 2 817.76 815.41 49.49 o -4 10 2 163.75 189.20 16.40 o -3 10 2 329.36 346.35 17.97 o -2 10 2 688.19 677.72 35.45 o -1 10 2 17.86 27.89 8.47 o 0 10 2 1921.54 1980.26 71.69 o 1 10 2 14.70 20.49 5.72 o 2 10 2 788.47 805.34 38.29 o 4 10 2 181.97 230.04 18.04 o -1 11 2 524.21 514.61 24.29 o 0 11 2 1.56 2.92 4.03 o 1 0 3 303.83 285.44 12.62 o 2 0 3 9521.45 9537.88 254.85 o 3 0 3 2527.59 2367.34 68.84 o 4 0 3 4399.63 4475.95 126.55 o 5 0 3 26.23 20.98 9.67 o 6 0 3 426.32 420.09 17.85 o 7 0 3 2038.52 2109.61 56.85 o 8 0 3 16.36 32.59 10.42 o 9 0 3 3610.15 3737.34 99.78 o 10 0 3 164.42 167.90 11.37 o -10 1 3 1164.80 1175.67 73.57 o -9 1 3 78.41 91.55 9.72 o -8 1 3 2369.75 2494.62 60.99 o -7 1 3 1559.85 1597.49 44.40 o -6 1 3 1578.12 1591.17 33.44 o -5 1 3 5721.47 5903.06 167.71 o -4 1 3 3343.58 3379.06 71.75 o -3 1 3 1289.38 1360.13 40.78 o -2 1 3 2500.43 2546.88 51.97 o -1 1 3 7935.81 7778.32 176.38 o 0 1 3 319.87 322.07 17.40 o 1 1 3 8850.92 8301.46 298.52 o 2 1 3 2399.09 2447.29 70.29 o 3 1 3 1517.07 1524.04 59.96 o 4 1 3 3191.05 3386.44 137.60 o 5 1 3 5620.81 5854.35 234.73 o 6 1 3 1542.04 1592.45 33.50 o 7 1 3 1482.32 1531.12 37.61 o 8 1 3 2336.89 2487.85 61.49 o 9 1 3 80.54 82.34 12.11 o 10 1 3 1133.61 1131.63 30.50 o -10 2 3 363.25 332.45 24.16 o -9 2 3 324.88 341.34 21.74 o -8 2 3 946.77 950.52 30.62 o -7 2 3 299.08 323.76 17.12 o -6 2 3 4089.32 4113.63 69.01 o -5 2 3 1069.53 1092.74 28.63 o -4 2 3 3097.36 3274.04 70.99 o -3 2 3 3203.42 3454.34 70.03 o -2 2 3 188.64 183.09 8.45 o -1 2 3 9226.21 9039.39 242.21 o 1 2 3 9092.88 9095.31 173.65 o 3 2 3 3028.05 3254.61 98.60 o 4 2 3 3344.30 3508.54 100.64 o 5 2 3 1003.74 992.43 38.11 o 6 2 3 4195.49 4066.10 65.18 o 7 2 3 305.98 301.16 13.92 o 8 2 3 1024.17 1072.48 32.30 o 9 2 3 340.91 392.35 35.67 o 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