#------------------------------------------------------------------------------ #$Date: 2009-10-12 18:56:40 +0300 (Mon, 12 Oct 2009) $ #$Revision: 830 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2223168.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_2223168_Fobs loop_ _publ_author_name 'Sisler, Elizabeth M.' 'Arias, Karla' 'Gray, Danielle L.' 'Shelby, Quinetta D.' _publ_section_title ; 1,1,2,2-Tetrakis(di-o-tolylphosphino)ethane ; _journal_coeditor_code NG2629 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2231 _journal_volume 65 _journal_year 2009 _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 90.761 _cell_angle_gamma 90.000 _cell_length_a 21.8875 _cell_length_b 10.9702 _cell_length_c 19.6910 _exptl_crystal_F_000 1864.00 _reflns_d_resolution_high 0.8279 _[local]_cod_data_source_file ng2629Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ba14g_15 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 332.04 _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 2 0 0 45138.24 46275.27 617.00 o 4 0 0 12113.48 11995.05 197.92 o 6 0 0 14951.14 14800.83 248.86 o 8 0 0 5930.22 6269.01 131.11 o 10 0 0 7953.87 7633.91 160.36 o 12 0 0 7341.78 6533.67 152.05 o 14 0 0 4812.49 4555.75 99.60 o 16 0 0 32.37 -6.30 33.28 o 18 0 0 34.81 71.94 61.11 o 20 0 0 8.01 -40.30 40.30 o 22 0 0 1539.27 1768.42 108.15 o 24 0 0 2473.39 2879.05 143.25 o 26 0 0 4075.33 4686.10 226.50 o 1 1 0 837.75 1090.73 29.00 o 3 1 0 11744.58 11708.08 241.35 o 5 1 0 3708.72 3862.84 47.81 o 7 1 0 11095.40 11499.46 130.07 o 9 1 0 64.51 41.29 14.20 o 11 1 0 2143.31 1958.71 57.73 o 13 1 0 48.85 111.04 23.47 o 15 1 0 387.88 303.99 37.73 o 17 1 0 834.25 983.69 49.73 o 19 1 0 22.09 16.17 29.68 o 21 1 0 243.53 245.18 44.23 o 23 1 0 14.40 29.36 38.69 o 25 1 0 330.07 296.11 75.88 o 0 2 0 31.51 39.62 14.86 o 2 2 0 28983.21 30940.88 437.24 o 4 2 0 35071.04 36370.95 694.31 o 6 2 0 0.69 31.95 23.47 o 8 2 0 3540.11 3410.94 65.38 o 10 2 0 3964.51 4257.91 69.21 o 12 2 0 2009.70 2027.15 47.48 o 14 2 0 862.92 727.87 32.81 o 16 2 0 4383.05 4260.71 159.73 o 18 2 0 1203.20 1158.41 59.32 o 20 2 0 24.90 37.04 56.19 o 22 2 0 1772.55 1649.37 79.41 o 24 2 0 1203.84 1162.66 75.74 o 26 2 0 156.15 195.85 54.44 o 1 3 0 3656.48 3872.26 58.03 o 3 3 0 2233.03 2305.02 40.97 o 5 3 0 5256.91 4819.66 138.54 o 7 3 0 7909.55 7678.84 163.73 o 9 3 0 175.69 219.96 39.78 o 11 3 0 625.46 460.09 21.10 o 13 3 0 2610.92 2665.90 57.17 o 15 3 0 4742.10 4554.78 98.83 o 17 3 0 657.94 604.99 44.78 o 19 3 0 6091.85 5905.71 133.29 o 21 3 0 123.82 113.33 39.19 o 23 3 0 2.10 -5.50 38.29 o 25 3 0 123.76 162.70 56.19 o 0 4 0 841.30 792.30 63.28 o 2 4 0 5838.62 6503.19 102.69 o 4 4 0 3186.32 3437.17 52.10 o 6 4 0 2281.43 2068.93 93.26 o 8 4 0 109.87 97.10 34.43 o 10 4 0 99.16 78.09 34.97 o 12 4 0 1894.61 2038.30 96.42 o 14 4 0 34.18 14.69 16.78 o 16 4 0 2105.89 2034.55 72.46 o 18 4 0 230.93 153.85 44.60 o 20 4 0 80.04 100.16 42.35 o 22 4 0 66.29 45.98 44.42 o 24 4 0 358.28 423.63 78.13 o 1 5 0 762.16 745.10 31.05 o 3 5 0 939.15 940.68 37.04 o 5 5 0 5701.77 5513.02 78.09 o 7 5 0 7266.01 7639.24 151.65 o 9 5 0 715.91 660.55 66.45 o 11 5 0 618.80 630.47 61.19 o 13 5 0 407.41 411.62 33.98 o 15 5 0 2270.91 2246.50 79.75 o 17 5 0 1069.53 1027.97 74.93 o 19 5 0 1345.45 1348.84 77.26 o 21 5 0 1394.50 1363.85 83.77 o 23 5 0 23.41 46.39 46.93 o 0 6 0 62840.68 65196.38 1223.61 o 2 6 0 4935.35 5233.79 105.93 o 4 6 0 646.08 547.33 30.00 o 6 6 0 3366.56 3379.18 60.83 o 8 6 0 560.74 492.09 23.18 o 10 6 0 6675.19 6391.06 175.75 o 12 6 0 1744.02 1608.30 91.85 o 14 6 0 2470.60 2350.07 76.97 o 16 6 0 401.17 368.46 42.68 o 18 6 0 883.02 986.81 109.85 o 20 6 0 306.13 265.87 64.33 o 22 6 0 231.18 181.44 52.52 o 1 7 0 5266.20 5491.29 103.92 o 3 7 0 79.00 89.53 26.59 o 5 7 0 3313.36 3403.98 73.23 o 7 7 0 86.33 127.22 23.31 o 9 7 0 303.07 325.79 37.15 o 11 7 0 243.94 229.23 22.54 o 13 7 0 19.41 2.74 23.99 o 15 7 0 143.98 116.44 65.72 o 17 7 0 396.93 457.51 63.27 o 19 7 0 0.43 -13.70 54.34 o 21 7 0 35.19 -24.09 45.16 o 0 8 0 9229.27 8832.00 374.28 o 2 8 0 2053.71 1988.28 79.79 o 4 8 0 261.48 249.53 51.03 o 6 8 0 30.10 -3.47 31.46 o 8 8 0 9627.82 9842.87 171.45 o 10 8 0 7135.43 7133.61 124.04 o 12 8 0 586.39 629.95 44.36 o 14 8 0 119.18 104.15 33.12 o 16 8 0 899.11 960.68 63.62 o 18 8 0 5.28 -17.96 39.78 o 20 8 0 15.67 -19.34 75.58 o 1 9 0 2057.93 2268.42 112.90 o 3 9 0 986.91 887.68 90.48 o 5 9 0 4223.85 4306.77 132.10 o 7 9 0 1497.06 1586.77 81.18 o 9 9 0 314.35 443.36 45.92 o 11 9 0 862.51 854.89 57.44 o 13 9 0 5.41 -14.83 30.94 o 15 9 0 330.49 354.99 51.36 o 17 9 0 9.03 70.69 52.35 o 19 9 0 7.70 35.73 50.21 o 0 10 0 2375.05 2645.59 184.12 o 2 10 0 133.54 143.41 56.28 o 4 10 0 40.66 -10.62 40.30 o 6 10 0 138.15 115.71 42.26 o 8 10 0 11.55 -14.91 38.64 o 10 10 0 699.63 752.89 58.53 o 12 10 0 589.48 622.44 144.99 o 14 10 0 1482.20 1669.46 126.67 o 16 10 0 65.74 75.78 63.07 o 1 11 0 3.62 -11.25 47.93 o 3 11 0 0.27 16.65 63.65 o 5 11 0 184.73 176.84 97.69 o 7 11 0 1376.58 1458.74 104.38 o 9 11 0 815.96 866.31 74.81 o 11 11 0 640.84 818.37 153.76 o 13 11 0 235.24 224.56 55.92 o 0 12 0 68.89 -37.75 67.98 o 2 12 0 958.37 931.05 95.16 o 4 12 0 2033.45 2115.26 131.36 o 6 12 0 1181.10 1249.58 106.32 o 8 12 0 141.60 6.38 70.30 o 10 12 0 337.71 269.95 93.70 o 1 13 0 552.55 484.01 86.35 o 3 13 0 11.16 4.56 55.62 o -25 1 1 2628.97 2811.55 113.14 o -23 1 1 1066.81 1199.52 74.31 o -21 1 1 195.44 200.76 42.19 o -19 1 1 892.22 964.67 59.07 o -17 1 1 536.06 485.99 40.84 o -15 1 1 6491.53 5933.42 111.48 o -13 1 1 1614.80 1452.49 47.00 o -11 1 1 290.44 183.47 22.48 o -9 1 1 22709.98 23556.24 257.07 o -7 1 1 49524.84 50765.36 548.75 o -5 1 1 34667.45 35660.00 402.65 o -3 1 1 3167.24 3325.06 49.44 o -1 1 1 34660.48 38920.78 417.15 o 1 1 1 110251.16 117983.27 1545.32 o 3 1 1 7621.31 7732.00 135.32 o 5 1 1 270.72 405.78 26.67 o 7 1 1 75.27 91.15 11.81 o 9 1 1 19317.15 19045.77 195.83 o 11 1 1 7244.49 6487.65 86.98 o 13 1 1 148.86 150.74 24.22 o 15 1 1 5882.40 5791.57 108.22 o 17 1 1 153.02 123.52 29.60 o 19 1 1 1149.76 1136.12 57.47 o 21 1 1 0.77 24.18 34.77 o 23 1 1 965.18 828.80 65.97 o 25 1 1 935.13 867.11 73.88 o -26 2 1 337.39 339.09 60.03 o -24 2 1 1.54 -34.48 40.50 o -22 2 1 2.32 -9.60 36.21 o -20 2 1 2777.18 2772.23 133.56 o -18 2 1 1288.41 1134.67 59.95 o -16 2 1 4211.80 4025.99 99.21 o -14 2 1 293.53 368.94 30.44 o -12 2 1 6338.39 6411.49 96.27 o -10 2 1 631.71 620.45 36.17 o -8 2 1 8614.62 8466.05 111.10 o -6 2 1 462.52 574.68 21.08 o -4 2 1 28879.98 30586.40 335.40 o -2 2 1 9016.40 10465.56 118.04 o 0 2 1 2054.06 2117.06 38.88 o 2 2 1 30613.33 33306.61 453.30 o 4 2 1 452.34 380.34 43.29 o 6 2 1 1491.21 1242.19 55.00 o 8 2 1 55.48 91.94 27.75 o 10 2 1 2910.12 2968.79 51.88 o 12 2 1 7625.24 7344.45 106.30 o 14 2 1 7950.59 7591.72 108.69 o 16 2 1 2250.40 2191.95 101.49 o 18 2 1 0.03 1.69 31.81 o 20 2 1 785.88 698.89 58.42 o 22 2 1 8.49 16.52 35.92 o 24 2 1 501.50 413.29 84.25 o 26 2 1 415.23 396.41 63.65 o -25 3 1 53.00 56.58 46.04 o -23 3 1 572.53 592.91 74.32 o -21 3 1 23.16 5.19 48.53 o -19 3 1 83.95 144.46 42.46 o -17 3 1 2447.98 2323.92 77.58 o -15 3 1 34.62 21.88 28.77 o -13 3 1 7.38 -2.60 16.29 o -11 3 1 13.19 -3.23 13.93 o -9 3 1 2713.37 2712.50 50.29 o -7 3 1 4366.86 4383.83 73.46 o -5 3 1 28.86 18.00 10.54 o -3 3 1 812.50 952.96 26.22 o -1 3 1 11011.97 12044.71 143.75 o 1 3 1 707.59 830.49 27.21 o 3 3 1 4678.30 4871.83 95.03 o 5 3 1 443.34 397.84 55.34 o 7 3 1 687.74 726.88 46.87 o 9 3 1 462.46 392.49 83.89 o 11 3 1 664.16 673.99 53.47 o 13 3 1 25.88 -14.99 14.99 o 15 3 1 2469.93 2316.55 54.88 o 17 3 1 342.79 276.24 35.41 o 19 3 1 97.56 98.99 38.50 o 21 3 1 410.22 440.18 54.48 o 23 3 1 137.27 167.97 53.10 o 25 3 1 71.25 142.39 56.10 o -24 4 1 85.56 105.94 51.20 o -22 4 1 0.98 -39.54 39.54 o -20 4 1 647.19 619.90 53.15 o -18 4 1 3462.07 3202.28 97.94 o -16 4 1 1933.48 1849.61 65.35 o -14 4 1 17.52 19.08 18.99 o -12 4 1 637.14 671.70 40.94 o -10 4 1 2598.86 2628.58 61.69 o -8 4 1 77.09 61.55 13.79 o -6 4 1 2140.29 2203.34 43.06 o -4 4 1 4635.09 4575.96 65.88 o -2 4 1 2.60 -2.08 16.01 o 0 4 1 639.67 856.87 30.06 o 2 4 1 6323.89 6600.30 105.73 o 4 4 1 1772.04 1414.98 54.10 o 6 4 1 341.67 287.76 38.49 o 8 4 1 13916.88 14462.95 276.90 o 10 4 1 51.09 58.52 33.45 o 12 4 1 3634.68 3303.80 115.65 o 14 4 1 2672.71 2545.93 53.60 o 16 4 1 581.54 510.61 40.34 o 18 4 1 6.06 -24.75 30.44 o 20 4 1 23.87 113.33 41.40 o 22 4 1 277.70 310.32 53.83 o 24 4 1 133.79 196.04 55.49 o -23 5 1 338.73 264.64 65.26 o -21 5 1 1526.79 1409.93 85.56 o -19 5 1 31.37 5.87 39.82 o -17 5 1 62.73 66.74 32.97 o -15 5 1 1952.89 1751.67 70.83 o -13 5 1 870.55 935.76 36.87 o -11 5 1 2768.12 2819.10 57.20 o -9 5 1 159.02 176.30 21.58 o -7 5 1 1943.90 2003.93 42.53 o -5 5 1 4641.85 5219.46 112.95 o -3 5 1 1113.88 1102.50 69.38 o -1 5 1 11802.32 12129.98 186.02 o 1 5 1 9083.97 9821.12 222.03 o 3 5 1 5574.51 5691.80 141.45 o 5 5 1 1311.93 1407.17 47.07 o 7 5 1 1.38 -8.33 25.43 o 9 5 1 747.22 804.56 60.65 o 11 5 1 5945.59 5229.20 151.79 o 13 5 1 4675.76 4488.16 157.76 o 15 5 1 6.52 -4.59 41.95 o 17 5 1 16.52 -29.94 29.94 o 19 5 1 2093.16 2128.60 113.70 o 21 5 1 371.85 442.08 74.64 o 23 5 1 356.59 438.08 63.11 o -22 6 1 934.58 926.09 119.51 o -20 6 1 2764.16 2943.13 129.01 o -18 6 1 57.27 102.18 44.25 o -16 6 1 2673.88 2759.97 95.40 o -14 6 1 6933.43 6500.23 135.60 o -12 6 1 40.36 -14.65 18.11 o -10 6 1 3730.66 3640.68 69.89 o -8 6 1 38.72 7.35 15.16 o -6 6 1 3201.24 3407.45 62.95 o -4 6 1 1954.44 2024.63 53.33 o -2 6 1 4166.81 4433.88 95.56 o 0 6 1 3064.54 3146.64 75.32 o 2 6 1 297.81 362.64 32.81 o 4 6 1 8567.70 9197.27 160.96 o 6 6 1 2138.26 2314.83 47.22 o 8 6 1 1846.28 1844.21 92.08 o 10 6 1 5074.51 4902.74 172.37 o 12 6 1 1.54 30.17 82.29 o 14 6 1 42.28 22.47 44.37 o 16 6 1 2044.31 2106.20 114.30 o 18 6 1 182.19 79.56 98.93 o 20 6 1 309.34 228.62 92.50 o 22 6 1 258.35 292.54 79.13 o -21 7 1 450.74 477.08 71.16 o -19 7 1 35.19 63.28 46.48 o -17 7 1 533.41 586.29 108.59 o -15 7 1 517.41 461.76 72.13 o -13 7 1 16.53 -27.07 28.67 o -11 7 1 71.51 76.19 23.38 o -9 7 1 7990.07 8072.23 117.27 o -7 7 1 2418.74 2564.84 64.29 o -5 7 1 56.56 37.96 21.80 o -3 7 1 403.19 486.29 37.64 o -1 7 1 3499.09 3338.83 87.40 o 1 7 1 17257.37 17314.00 308.56 o 3 7 1 550.30 477.86 37.87 o 5 7 1 2106.26 1996.61 55.58 o 7 7 1 3507.30 3524.27 73.29 o 9 7 1 12824.87 12789.49 160.32 o 11 7 1 281.54 323.75 48.77 o 13 7 1 2368.08 2422.96 130.49 o 15 7 1 655.61 673.51 79.20 o 17 7 1 412.77 343.20 47.53 o 19 7 1 637.02 553.22 72.04 o 21 7 1 101.73 64.37 58.94 o -20 8 1 665.71 634.27 73.44 o -18 8 1 327.88 343.39 58.57 o -16 8 1 109.57 57.33 51.43 o -14 8 1 6.52 22.44 29.83 o -12 8 1 2028.02 1961.82 72.26 o -10 8 1 3.77 1.73 25.41 o -8 8 1 2172.54 2067.82 70.44 o -6 8 1 173.65 158.59 37.96 o -4 8 1 606.99 578.45 49.24 o -2 8 1 1497.85 1359.28 99.26 o 0 8 1 126.00 56.55 29.60 o 2 8 1 4829.01 4921.18 254.34 o 4 8 1 103.07 101.98 33.35 o 6 8 1 2292.42 2341.20 72.65 o 8 8 1 2804.37 2789.77 80.15 o 10 8 1 5451.65 5582.40 119.74 o 12 8 1 2203.90 2167.97 71.55 o 14 8 1 761.07 853.97 48.77 o 16 8 1 292.80 256.60 88.34 o 18 8 1 366.95 377.76 67.36 o 20 8 1 15.19 -37.24 53.13 o -19 9 1 5.05 33.55 51.66 o -17 9 1 5.38 42.01 49.89 o -15 9 1 755.76 758.75 67.87 o -13 9 1 1.88 24.79 34.89 o -11 9 1 591.67 668.55 54.24 o -9 9 1 2605.68 2582.92 91.01 o -7 9 1 1261.61 1238.09 72.26 o -5 9 1 744.84 861.89 86.44 o -3 9 1 2.07 -10.97 30.24 o -1 9 1 1471.29 1454.77 170.10 o 1 9 1 1165.04 1408.64 88.58 o 3 9 1 1155.57 1157.01 67.86 o 5 9 1 57.30 29.28 35.71 o 7 9 1 99.09 110.98 37.00 o 9 9 1 1687.83 1654.37 73.56 o 11 9 1 321.98 434.86 48.68 o 13 9 1 1538.46 1461.94 70.57 o 15 9 1 1882.76 2109.83 84.78 o 17 9 1 0.06 10.56 40.97 o 19 9 1 643.03 787.98 78.96 o -16 10 1 41.36 0.94 45.77 o -14 10 1 81.91 68.42 56.07 o -12 10 1 4.35 34.42 41.81 o -10 10 1 1473.45 1313.56 83.19 o -8 10 1 680.42 596.61 87.04 o -6 10 1 320.72 295.61 50.58 o -4 10 1 396.61 345.78 60.45 o -2 10 1 233.81 229.53 82.82 o 0 10 1 23.63 68.98 46.07 o 2 10 1 394.83 419.73 62.70 o 4 10 1 749.12 743.88 108.44 o 6 10 1 3214.79 3253.39 129.75 o 8 10 1 1598.81 1623.87 87.03 o 10 10 1 39.99 3.50 36.61 o 12 10 1 1181.39 1305.37 76.52 o 14 10 1 2104.29 2330.94 160.06 o 16 10 1 802.06 759.83 93.18 o -13 11 1 11.72 -13.74 45.33 o -11 11 1 5.47 -31.59 41.73 o -9 11 1 85.00 31.22 57.35 o -7 11 1 617.83 452.37 73.18 o -5 11 1 2705.86 2745.16 141.35 o -3 11 1 342.40 307.81 66.21 o -1 11 1 368.82 319.01 82.83 o 1 11 1 214.83 230.51 60.62 o 3 11 1 623.59 718.54 82.14 o 5 11 1 3489.79 3722.88 161.85 o 7 11 1 1845.37 1771.84 238.99 o 9 11 1 8.34 14.74 42.25 o 11 11 1 440.45 495.25 68.14 o 13 11 1 438.09 391.46 61.40 o -10 12 1 770.71 853.83 126.14 o -8 12 1 70.47 18.59 51.95 o -6 12 1 1580.21 1898.62 132.10 o -4 12 1 61.13 31.33 53.83 o -2 12 1 667.68 744.54 122.39 o 0 12 1 1489.11 1688.96 118.85 o 2 12 1 76.06 96.57 55.50 o 4 12 1 294.23 474.08 145.06 o 6 12 1 76.17 58.78 55.86 o 8 12 1 158.34 103.80 58.25 o 10 12 1 312.11 275.34 66.98 o -3 13 1 188.58 185.53 71.04 o -1 13 1 368.56 220.85 79.75 o 1 13 1 335.16 287.23 73.05 o 3 13 1 1390.60 1894.71 157.54 o -26 0 2 828.65 686.42 114.70 o -24 0 2 3038.87 3106.83 180.22 o -22 0 2 202.51 211.07 58.01 o -20 0 2 523.89 411.13 63.39 o -18 0 2 107.76 120.08 43.73 o -16 0 2 10098.66 9277.35 174.70 o -14 0 2 4444.13 4002.37 131.49 o -12 0 2 1151.04 1185.86 76.49 o -10 0 2 7744.04 8351.68 146.29 o -8 0 2 17568.35 18018.95 264.71 o -6 0 2 27021.58 26952.06 372.23 o -4 0 2 23702.12 23619.38 324.14 o -2 0 2 8287.25 8501.74 139.71 o 0 0 2 18254.38 19856.79 240.73 o 2 0 2 230.13 220.37 17.21 o 4 0 2 53984.40 52950.82 808.25 o 6 0 2 4389.13 4508.97 95.61 o 8 0 2 34155.36 32315.40 516.76 o 10 0 2 14383.48 13022.23 301.82 o 12 0 2 12676.85 11812.24 231.29 o 14 0 2 64.56 31.97 30.78 o 16 0 2 1049.49 1103.37 69.14 o 18 0 2 1381.00 1320.70 82.33 o 20 0 2 3125.88 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