#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:33:51 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181253 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/31/2233139.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_2233139_Fobs loop_ _publ_author_name 'Phasha, Zanele' 'Makhoba, Sizwe' 'Muller, Alfred' _publ_section_title ; trans-(Ethene-1,2-diyl)bis(diphenylphosphine selenide) ; _journal_coeditor_code FJ2485 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o44 _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 9.0604 _cell_length_b 14.3239 _cell_length_c 17.9617 _exptl_crystal_F_000 1104.00 _reflns_d_resolution_high 0.7451 _cod_data_source_file fj2485Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mo_11fm_hp1_0m in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 332.27 _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 2 0 0 22336.87 22322.94 562.37 o 4 0 0 2992.84 2888.93 64.05 o 6 0 0 565.13 490.71 35.61 o 8 0 0 147.03 169.00 32.96 o 10 0 0 195.63 196.84 48.17 o 12 0 0 832.32 865.16 67.91 o 1 1 0 502.35 510.63 15.16 o 2 1 0 1075.70 1114.04 27.76 o 3 1 0 6119.75 6174.41 96.93 o 4 1 0 45.86 64.89 14.43 o 5 1 0 2380.10 2538.25 68.59 o 6 1 0 68.10 51.37 16.67 o 7 1 0 273.62 279.67 22.08 o 8 1 0 469.23 470.11 27.43 o 9 1 0 1228.11 1178.66 43.32 o 10 1 0 839.02 763.56 38.64 o 11 1 0 58.48 114.30 31.28 o 12 1 0 3878.92 3733.90 91.45 o 0 2 0 57810.84 58003.41 722.83 o 1 2 0 1614.61 1643.37 22.07 o 2 2 0 75763.30 76613.60 1156.45 o 3 2 0 28456.71 29329.81 557.81 o 4 2 0 204.35 204.96 19.18 o 5 2 0 5423.08 5120.36 91.65 o 6 2 0 280.18 222.12 27.13 o 7 2 0 4716.88 4316.53 85.16 o 8 2 0 706.10 664.23 30.86 o 9 2 0 2889.80 2797.04 62.32 o 10 2 0 255.06 215.17 29.45 o 11 2 0 9.84 27.50 30.38 o 12 2 0 299.23 339.41 38.91 o 1 3 0 1617.16 1702.01 23.76 o 2 3 0 120.30 121.59 9.20 o 3 3 0 208.87 208.44 14.49 o 4 3 0 16.28 5.26 12.63 o 5 3 0 6837.52 6874.67 118.67 o 6 3 0 615.86 616.99 36.52 o 7 3 0 1215.85 1116.14 54.39 o 8 3 0 30.77 56.01 22.07 o 9 3 0 2636.80 2500.66 60.20 o 10 3 0 679.55 706.85 38.34 o 11 3 0 967.32 908.75 45.29 o 0 4 0 20200.87 20397.80 294.86 o 1 4 0 6159.18 6195.46 82.91 o 2 4 0 5272.49 5455.78 67.33 o 3 4 0 18229.05 18789.02 246.27 o 4 4 0 1013.15 1035.72 26.41 o 5 4 0 14681.62 14222.80 227.81 o 6 4 0 17.39 16.51 23.65 o 7 4 0 7962.74 7576.28 171.11 o 8 4 0 2157.51 2183.51 80.07 o 9 4 0 4432.31 4440.59 90.20 o 10 4 0 1235.58 1277.34 48.67 o 11 4 0 1262.15 1195.96 76.79 o 1 5 0 550.04 530.78 21.31 o 2 5 0 1027.26 1027.28 22.46 o 3 5 0 2258.03 2134.59 37.79 o 4 5 0 7148.36 7079.03 101.05 o 5 5 0 4710.57 4553.60 71.66 o 6 5 0 5461.40 5354.08 97.12 o 7 5 0 2561.15 2474.75 65.19 o 8 5 0 375.40 408.34 29.12 o 9 5 0 2099.52 2140.62 61.97 o 10 5 0 1020.76 1064.04 44.42 o 11 5 0 1870.77 1660.57 71.28 o 0 6 0 5134.87 5677.96 88.04 o 1 6 0 89.26 49.37 8.67 o 2 6 0 2204.60 2132.21 33.46 o 3 6 0 7278.18 7265.82 90.58 o 4 6 0 2167.83 2066.14 43.38 o 5 6 0 2986.65 2883.09 110.84 o 6 6 0 4.17 9.48 17.89 o 7 6 0 4615.48 4249.78 89.09 o 8 6 0 1391.17 1391.72 48.32 o 9 6 0 6035.24 5631.23 97.46 o 10 6 0 1583.70 1554.35 54.39 o 11 6 0 543.56 552.62 79.41 o 1 7 0 4629.50 4523.79 64.90 o 2 7 0 6467.70 6453.67 89.44 o 3 7 0 15017.79 15031.06 198.36 o 4 7 0 8232.41 8296.99 118.59 o 5 7 0 3654.86 3388.41 70.14 o 6 7 0 3243.71 3056.77 68.16 o 7 7 0 18.83 12.27 22.61 o 8 7 0 534.47 537.18 41.98 o 9 7 0 612.21 592.14 34.90 o 10 7 0 115.66 101.71 38.06 o 11 7 0 169.64 206.27 59.50 o 0 8 0 2089.86 1786.59 72.26 o 1 8 0 1069.54 1097.95 32.93 o 2 8 0 4613.17 4482.38 66.87 o 3 8 0 477.04 460.15 21.12 o 4 8 0 10784.48 10386.76 211.60 o 5 8 0 7.12 12.73 20.49 o 6 8 0 291.49 317.91 35.68 o 7 8 0 34.62 54.44 29.37 o 8 8 0 1040.85 1115.27 48.51 o 9 8 0 1238.10 1294.72 46.80 o 10 8 0 1076.06 1237.52 61.92 o 11 8 0 329.66 359.21 63.88 o 1 9 0 9911.13 9556.75 158.80 o 2 9 0 1977.86 1979.72 48.52 o 3 9 0 16989.49 16587.46 250.57 o 4 9 0 8.74 12.82 19.21 o 5 9 0 2110.28 2043.74 54.97 o 6 9 0 26.75 53.41 23.74 o 7 9 0 7.49 -6.81 24.84 o 8 9 0 51.39 76.63 28.76 o 9 9 0 264.54 281.85 31.44 o 10 9 0 2.38 14.13 39.72 o 0 10 0 3269.07 3242.89 82.21 o 1 10 0 11.76 13.16 17.33 o 2 10 0 1347.61 1201.15 47.24 o 3 10 0 13.59 -20.94 22.96 o 4 10 0 6174.67 5969.75 130.99 o 5 10 0 3156.80 3172.32 72.40 o 6 10 0 1556.53 1442.75 58.83 o 7 10 0 630.62 598.53 45.04 o 8 10 0 26.00 45.11 30.10 o 9 10 0 358.31 367.73 43.45 o 10 10 0 34.16 56.21 50.72 o 1 11 0 5638.65 5690.35 101.30 o 2 11 0 194.59 170.70 42.21 o 3 11 0 9359.30 9223.69 152.15 o 4 11 0 531.03 469.17 38.62 o 5 11 0 3340.70 3189.69 88.10 o 6 11 0 2536.46 2465.14 77.98 o 7 11 0 314.28 344.53 43.19 o 8 11 0 835.27 849.76 47.36 o 9 11 0 685.14 717.59 67.69 o 0 12 0 233.02 231.25 32.58 o 1 12 0 148.16 171.87 24.99 o 2 12 0 58.88 42.54 22.49 o 3 12 0 507.00 523.44 33.22 o 4 12 0 217.37 261.25 35.86 o 5 12 0 388.78 450.09 43.02 o 6 12 0 3557.94 3471.30 99.15 o 7 12 0 916.66 1029.00 83.26 o 8 12 0 1154.25 1065.21 61.65 o 9 12 0 169.49 144.52 77.50 o 1 13 0 135.03 130.26 27.38 o 2 13 0 20.26 2.04 24.68 o 3 13 0 2830.27 2765.55 74.10 o 4 13 0 645.14 637.31 47.99 o 5 13 0 5.73 17.83 36.65 o 6 13 0 6630.99 6551.53 152.32 o 7 13 0 11.16 33.58 40.01 o 8 13 0 5699.91 5257.79 147.14 o 0 14 0 10.26 0.52 32.58 o 1 14 0 471.71 386.62 33.01 o 2 14 0 19.47 39.90 27.39 o 3 14 0 802.03 725.89 41.97 o 4 14 0 208.91 258.74 42.00 o 5 14 0 5.24 40.21 38.62 o 6 14 0 2441.86 2438.36 94.25 o 7 14 0 10.33 47.20 43.28 o 8 14 0 1318.80 1397.37 73.63 o 1 15 0 2157.56 2040.31 62.88 o 2 15 0 68.73 27.50 28.91 o 3 15 0 152.34 108.05 32.22 o 4 15 0 1911.14 1788.96 78.23 o 5 15 0 7.84 62.64 42.47 o 6 15 0 9188.04 9169.79 204.34 o 7 15 0 676.05 700.41 80.64 o 0 16 0 319.48 306.84 65.98 o 1 16 0 34.38 18.91 31.53 o 2 16 0 135.61 107.22 34.84 o 3 16 0 783.07 716.05 46.75 o 4 16 0 321.76 279.65 49.04 o 5 16 0 487.50 420.51 53.51 o 6 16 0 749.50 798.23 64.15 o 1 17 0 4263.67 4060.88 131.14 o 2 17 0 1438.44 1469.83 60.00 o 3 17 0 1817.42 1787.55 68.03 o 4 17 0 551.70 514.04 57.53 o 5 17 0 217.87 284.31 52.93 o 0 18 0 518.55 645.10 80.64 o 1 18 0 36.44 71.74 59.17 o 2 18 0 473.40 538.27 59.98 o 3 18 0 578.37 627.98 50.20 o 4 18 0 33.11 13.03 55.50 o 1 19 0 4088.40 4140.17 125.14 o 1 0 1 2.07 -6.76 3.63 o 2 0 1 4485.24 4571.04 73.64 o 3 0 1 347.45 360.37 15.70 o 4 0 1 19194.37 18760.70 289.29 o 5 0 1 1046.92 1124.45 32.60 o 6 0 1 18991.63 18099.40 245.32 o 7 0 1 5283.05 5052.58 95.98 o 8 0 1 7787.45 7400.05 118.02 o 9 0 1 243.77 262.19 27.83 o 10 0 1 1333.40 1221.26 72.55 o 11 0 1 1052.15 1064.20 61.82 o 12 0 1 210.14 236.74 37.46 o -12 1 1 866.89 925.23 48.83 o -11 1 1 430.28 434.98 37.35 o -10 1 1 1050.52 1063.35 43.69 o -9 1 1 280.29 302.04 27.78 o -8 1 1 3544.19 3398.52 67.58 o -7 1 1 2670.68 2569.96 53.43 o -6 1 1 9226.78 8749.36 126.31 o -5 1 1 2240.90 2150.69 69.28 o -4 1 1 1559.61 1581.89 44.43 o -3 1 1 5088.01 5356.97 102.18 o -2 1 1 9029.27 9429.34 239.82 o -1 1 1 10980.50 11390.51 175.67 o 0 1 1 21.78 27.69 2.90 o 1 1 1 11106.10 11676.69 131.43 o 2 1 1 8887.60 9145.42 143.14 o 3 1 1 4831.83 4945.76 84.65 o 4 1 1 1732.90 1759.47 41.69 o 5 1 1 2054.55 2026.90 55.16 o 6 1 1 9286.66 8754.71 146.79 o 7 1 1 2750.31 2671.55 108.37 o 8 1 1 3515.91 3392.21 67.09 o 9 1 1 289.76 284.76 28.10 o 10 1 1 1086.31 1033.67 43.57 o 11 1 1 437.11 464.52 43.55 o 12 1 1 868.46 871.91 55.47 o -12 2 1 774.02 749.45 55.20 o -11 2 1 1270.15 1256.93 51.01 o -10 2 1 963.97 940.79 41.92 o 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18865.80 242.15 o 0 3 1 5517.77 5733.76 68.24 o 1 3 1 18532.23 18742.93 233.86 o 2 3 1 4463.27 4592.22 83.46 o 3 3 1 2034.53 2073.86 34.35 o 4 3 1 3157.03 3108.81 47.67 o 5 3 1 1663.57 1540.94 50.69 o 6 3 1 3251.19 2896.85 79.03 o 7 3 1 2585.35 2520.59 78.57 o 8 3 1 2002.73 1966.43 73.70 o 9 3 1 1099.84 1022.39 74.22 o 10 3 1 500.12 470.71 34.15 o 11 3 1 1058.37 1116.38 50.49 o -11 4 1 792.96 744.33 52.89 o -10 4 1 841.84 896.91 41.72 o -9 4 1 838.50 781.40 36.18 o -8 4 1 904.18 920.58 36.75 o -7 4 1 353.13 341.05 41.55 o -6 4 1 2877.33 2681.10 61.90 o -5 4 1 4111.06 3946.96 78.34 o -4 4 1 81.64 46.64 15.26 o -3 4 1 25334.97 26185.55 394.82 o -2 4 1 443.14 392.63 13.96 o -1 4 1 30627.91 31644.40 355.83 o 0 4 1 1417.59 1418.69 21.21 o 1 4 1 30603.99 30930.35 448.34 o 2 4 1 444.81 416.79 14.26 o 3 4 1 25645.92 26579.54 397.34 o 4 4 1 77.26 62.06 13.56 o 5 4 1 4273.72 4275.56 76.59 o 6 4 1 2805.57 2752.92 58.08 o 7 4 1 342.56 385.29 25.15 o 8 4 1 859.14 820.51 35.79 o 9 4 1 886.82 723.50 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1681.24 1688.65 51.61 o 8 7 1 1818.70 1760.19 57.21 o 9 7 1 2138.94 2153.48 86.89 o 10 7 1 2593.57 2680.40 82.47 o 11 7 1 805.58 823.05 55.98 o -11 8 1 452.47 477.54 86.92 o -10 8 1 605.30 593.67 54.53 o -9 8 1 1019.61 1011.72 41.61 o -8 8 1 605.95 659.83 34.19 o -7 8 1 1506.46 1418.55 97.15 o -6 8 1 1079.69 1136.61 42.43 o -5 8 1 2393.48 2384.08 49.30 o -4 8 1 11806.61 11408.00 158.57 o -3 8 1 6605.61 6439.57 84.68 o -2 8 1 7049.29 7047.42 99.10 o -1 8 1 875.45 856.12 23.45 o 0 8 1 1124.37 1122.35 22.63 o 1 8 1 967.13 940.32 25.57 o 2 8 1 7247.16 7204.43 97.72 o 3 8 1 6720.80 6630.71 108.14 o 4 8 1 11675.33 11328.23 206.79 o 5 8 1 2426.67 2425.31 58.22 o 6 8 1 1007.80 969.88 39.41 o 7 8 1 1495.18 1362.72 48.83 o 8 8 1 651.82 687.50 38.23 o 9 8 1 999.41 996.50 66.04 o 10 8 1 587.72 617.10 49.49 o 11 8 1 500.29 590.64 89.02 o -10 9 1 1145.98 1123.91 120.26 o -9 9 1 3091.88 3073.89 70.68 o -8 9 1 1938.94 1907.06 52.85 o -7 9 1 3231.56 3199.32 78.16 o -6 9 1 1635.67 1604.60 55.59 o -5 9 1 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