#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/64/2016406.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_2016406_Fobs loop_ _publ_author_name 'Bruce, Jocelyn C.' 'Koch, Klaus R.' _publ_section_title ; N-Benzoyl-N',N'-dibutylselenourea and its palladium(II) complex ; _journal_coeditor_code SF3058 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m1 _journal_page_last m4 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 80.216 _cell_angle_beta 88.291 _cell_angle_gamma 81.867 _cell_length_a 9.9302 _cell_length_b 10.9315 _cell_length_c 15.4119 _exptl_crystal_F_000 792.00 _reflns_d_resolution_high 0.7498 _[local]_cod_data_source_file sf3058IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' p1b in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 391.24 _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 87.43 92.23 2.74 o 2 0 0 6601.25 7023.78 77.45 o 3 0 0 19890.78 21289.64 231.01 o 4 0 0 10146.83 10849.14 120.11 o 5 0 0 7416.98 7762.40 87.74 o 6 0 0 32.49 42.88 3.62 o 7 0 0 1982.10 2062.06 29.44 o 8 0 0 1036.67 1019.51 17.67 o 9 0 0 1438.47 1375.96 37.57 o 10 0 0 206.30 200.42 15.60 o 11 0 0 503.32 470.70 32.35 o 12 0 0 41.15 35.92 16.58 o 13 0 0 1104.59 1127.11 55.54 o -12 1 0 2104.19 2179.12 58.37 o -11 1 0 37.14 45.45 12.11 o -10 1 0 0.59 -0.63 8.31 o -9 1 0 8039.06 8109.23 95.74 o -8 1 0 449.98 436.03 29.52 o -7 1 0 5643.51 5773.19 68.60 o -6 1 0 2.86 -2.76 2.76 o -5 1 0 5213.79 5242.34 61.11 o -4 1 0 11164.41 11561.74 127.90 o -3 1 0 9300.38 9703.22 107.13 o -2 1 0 3433.11 3563.97 40.71 o -1 1 0 29.21 24.49 1.77 o 0 1 0 44344.01 42579.25 2170.34 o 1 1 0 3.34 8.06 1.38 o 2 1 0 1463.25 1641.49 19.04 o 3 1 0 69.65 78.77 3.29 o 4 1 0 1304.81 1254.56 25.80 o 5 1 0 638.90 587.72 9.93 o 6 1 0 1389.15 1308.31 18.63 o 7 1 0 751.87 683.91 24.28 o 8 1 0 48.62 45.44 8.46 o 9 1 0 21.95 14.50 9.77 o 10 1 0 1659.59 1649.75 65.11 o 11 1 0 56.97 50.36 12.26 o 12 1 0 189.19 169.96 17.56 o 13 1 0 1536.43 1592.46 68.62 o -12 2 0 3136.69 3122.63 109.46 o -11 2 0 291.62 359.80 32.35 o -10 2 0 182.73 188.36 9.43 o -9 2 0 5473.71 5391.55 67.11 o -8 2 0 28.17 22.19 4.96 o -7 2 0 10929.13 10551.10 263.63 o -6 2 0 328.21 298.82 8.25 o -5 2 0 2344.14 2325.03 32.79 o -4 2 0 16481.35 17551.65 192.47 o -3 2 0 7194.10 7295.15 81.72 o -2 2 0 4996.84 5278.03 59.39 o -1 2 0 1987.57 2153.82 25.22 o 0 2 0 7079.29 7523.87 82.53 o 1 2 0 2194.45 2233.95 25.50 o 2 2 0 786.19 953.03 46.71 o 3 2 0 368.14 371.44 8.79 o 4 2 0 141.85 184.17 4.48 o 5 2 0 356.85 425.49 7.57 o 6 2 0 4662.22 4873.30 56.62 o 7 2 0 4082.27 4129.88 81.41 o 8 2 0 7.73 9.39 6.80 o 9 2 0 344.57 333.00 19.75 o 10 2 0 6450.56 6472.92 127.43 o 11 2 0 107.80 110.06 22.31 o 12 2 0 478.16 474.84 29.99 o -12 3 0 2040.28 2095.55 84.25 o -11 3 0 543.91 543.13 39.09 o -10 3 0 313.46 269.41 12.60 o -9 3 0 3634.77 3417.77 52.51 o -8 3 0 123.54 131.85 7.43 o -7 3 0 6994.99 6993.71 82.92 o -6 3 0 182.46 178.92 6.88 o -5 3 0 331.72 293.63 8.32 o -4 3 0 1203.50 960.82 14.82 o -3 3 0 2706.01 2489.02 30.80 o -2 3 0 2964.92 2986.51 39.63 o -1 3 0 3389.92 3602.96 47.91 o 0 3 0 847.73 949.39 18.39 o 1 3 0 2759.25 2761.77 31.89 o 2 3 0 489.99 417.89 8.72 o 3 3 0 3430.19 3381.22 65.72 o 4 3 0 85.07 109.50 7.01 o 5 3 0 59.35 45.36 3.64 o 6 3 0 12304.03 12269.33 221.42 o 7 3 0 2294.53 2092.05 57.90 o 8 3 0 412.47 391.83 17.87 o 9 3 0 649.37 641.31 24.72 o 10 3 0 5191.70 5245.32 107.07 o 11 3 0 145.22 131.52 15.69 o 12 3 0 974.74 964.31 49.14 o -11 4 0 388.75 351.16 15.92 o -10 4 0 392.55 391.31 15.41 o -9 4 0 388.07 403.19 14.91 o -8 4 0 582.39 572.11 17.44 o -7 4 0 3506.94 3555.39 52.90 o -6 4 0 162.10 170.81 7.09 o -5 4 0 2975.18 3056.37 39.14 o -4 4 0 1501.94 1445.08 23.55 o -3 4 0 4783.08 5021.23 58.68 o -2 4 0 2908.09 2884.28 38.68 o -1 4 0 174.05 208.43 5.39 o 0 4 0 2988.65 3290.82 38.36 o 1 4 0 8649.52 9005.43 99.52 o 2 4 0 1427.45 1423.73 17.94 o 3 4 0 14057.82 14110.94 242.39 o 4 4 0 1743.53 1873.99 39.49 o 5 4 0 30.25 14.09 5.11 o 6 4 0 17436.11 17422.90 302.45 o 7 4 0 2114.67 2060.74 47.06 o 8 4 0 2449.44 2423.57 55.31 o 9 4 0 2219.32 2095.62 51.44 o 10 4 0 2047.24 2013.58 52.25 o 11 4 0 661.17 667.50 32.08 o 12 4 0 473.90 501.30 27.28 o -11 5 0 647.17 698.77 21.61 o -10 5 0 142.72 159.40 12.02 o -9 5 0 102.69 74.12 8.74 o -8 5 0 641.66 558.20 16.62 o -7 5 0 2347.14 2268.83 38.22 o -6 5 0 2805.02 2686.38 42.15 o -5 5 0 3008.39 3049.01 45.66 o -4 5 0 496.40 556.67 15.30 o -3 5 0 4379.90 4342.95 51.86 o -2 5 0 1857.86 1778.22 28.49 o -1 5 0 1830.92 1590.45 30.85 o 0 5 0 1381.04 1683.95 21.80 o 1 5 0 5827.61 5670.67 64.56 o 2 5 0 9804.60 10167.33 112.40 o 3 5 0 20833.69 21867.20 301.20 o 4 5 0 1404.84 1439.59 32.83 o 5 5 0 21.45 29.11 5.97 o 6 5 0 11429.71 11020.87 269.68 o 7 5 0 1398.10 1474.29 37.55 o 8 5 0 1371.43 1315.97 36.22 o 9 5 0 416.53 394.69 20.18 o 10 5 0 187.81 192.25 16.20 o 11 5 0 18.13 34.22 12.94 o 12 5 0 979.24 981.81 37.32 o -10 6 0 380.10 373.37 16.63 o -9 6 0 846.17 832.24 22.37 o -8 6 0 98.18 104.88 9.29 o -7 6 0 1343.66 1284.13 26.48 o -6 6 0 9364.48 9213.03 122.97 o -5 6 0 40.03 48.88 7.64 o -4 6 0 3759.60 3850.82 55.55 o -3 6 0 7988.46 7591.16 100.05 o -2 6 0 455.97 392.35 18.32 o -1 6 0 12894.70 12891.00 164.05 o 0 6 0 137.80 106.23 6.93 o 1 6 0 4699.25 4793.86 58.35 o 2 6 0 5520.78 5306.36 61.26 o 3 6 0 14793.79 15231.63 167.43 o 4 6 0 823.25 836.02 23.05 o 5 6 0 75.67 68.42 10.72 o 6 6 0 4205.47 4029.20 80.41 o 7 6 0 620.81 607.63 29.66 o 8 6 0 124.42 131.38 17.39 o 9 6 0 151.43 125.45 13.48 o 10 6 0 171.97 147.37 17.19 o 11 6 0 0.71 2.09 11.14 o 12 6 0 276.60 299.71 22.25 o -10 7 0 2072.09 2207.82 42.91 o -9 7 0 2248.68 2234.69 42.10 o -8 7 0 765.69 755.47 21.23 o -7 7 0 1670.63 1566.15 31.15 o -6 7 0 9863.54 9827.78 131.63 o -5 7 0 718.23 643.46 17.11 o -4 7 0 900.19 869.64 19.53 o -3 7 0 4787.61 4898.47 68.62 o -2 7 0 50.55 55.41 6.51 o -1 7 0 11271.04 11284.44 468.37 o 0 7 0 4.81 6.79 3.66 o 1 7 0 526.60 560.76 10.55 o 2 7 0 1597.63 1500.26 21.14 o 3 7 0 3135.83 3100.42 79.87 o 4 7 0 452.21 436.19 24.00 o 5 7 0 44.92 52.81 7.91 o 6 7 0 1205.72 1181.70 57.49 o 7 7 0 2254.42 2216.50 76.77 o 8 7 0 3.15 3.51 8.25 o 9 7 0 1224.48 1153.97 36.08 o 10 7 0 10.82 19.75 10.87 o 11 7 0 28.98 37.29 13.10 o -9 8 0 1286.70 1259.14 37.48 o -8 8 0 1075.46 1003.74 25.83 o -7 8 0 369.16 361.94 15.76 o -6 8 0 5572.30 5524.88 80.32 o -5 8 0 612.87 583.75 17.17 o -4 8 0 4077.76 4002.72 59.61 o -3 8 0 580.20 596.32 15.84 o -2 8 0 1489.96 1469.04 26.79 o -1 8 0 5010.52 4988.94 88.04 o 0 8 0 897.18 908.73 18.59 o 1 8 0 521.79 473.42 12.32 o 2 8 0 18.96 27.65 4.20 o 3 8 0 1374.74 1365.39 33.00 o 4 8 0 2066.15 2092.36 46.62 o 5 8 0 554.36 555.60 49.54 o 6 8 0 105.77 102.32 14.83 o 7 8 0 29.82 38.66 9.62 o 8 8 0 0.97 -2.69 8.67 o 9 8 0 5218.96 5121.94 105.92 o 10 8 0 124.46 129.44 15.38 o 11 8 0 179.29 192.79 18.66 o -8 9 0 101.40 104.75 11.50 o -7 9 0 560.45 576.03 19.79 o -6 9 0 1211.58 1159.28 27.03 o -5 9 0 326.30 322.64 18.60 o -4 9 0 142.48 151.17 9.92 o -3 9 0 146.67 148.36 15.27 o -2 9 0 1956.77 1812.19 32.16 o -1 9 0 1155.00 1130.84 22.93 o 0 9 0 3096.16 3090.25 46.93 o 1 9 0 3249.82 2971.24 90.32 o 2 9 0 629.84 610.13 31.41 o 3 9 0 272.55 262.33 21.84 o 4 9 0 3383.48 3350.59 100.97 o 5 9 0 375.18 346.15 25.21 o 6 9 0 466.50 477.09 20.37 o 7 9 0 1002.47 962.10 30.78 o 8 9 0 21.48 26.80 11.04 o 9 9 0 7322.60 7128.56 140.36 o 10 9 0 122.99 134.77 16.11 o -7 10 0 4.53 6.93 8.80 o -6 10 0 5.12 6.92 8.07 o -5 10 0 3.02 5.77 7.77 o -4 10 0 1101.38 1073.67 34.20 o -3 10 0 2461.89 2413.36 41.67 o -2 10 0 246.85 216.51 10.93 o -1 10 0 84.77 61.87 7.59 o 0 10 0 5779.21 5675.03 79.93 o 1 10 0 527.08 515.63 30.20 o 2 10 0 1070.27 1114.17 46.91 o 3 10 0 228.09 253.70 22.51 o 4 10 0 1566.55 1632.36 61.20 o 5 10 0 2598.91 2513.58 83.31 o 6 10 0 861.37 841.99 41.65 o 7 10 0 1394.01 1406.94 39.68 o 8 10 0 77.06 91.39 13.23 o 9 10 0 4662.19 4506.47 136.02 o 10 10 0 32.89 32.49 19.01 o -6 11 0 600.45 623.41 21.45 o -5 11 0 436.83 471.17 18.27 o -4 11 0 1558.68 1476.57 31.71 o -3 11 0 2179.63 2277.54 41.25 o -2 11 0 177.54 165.71 10.85 o -1 11 0 3.14 2.91 10.28 o 0 11 0 7440.13 7161.13 197.89 o 1 11 0 33.67 38.82 14.69 o 2 11 0 997.70 986.64 45.56 o 3 11 0 1693.09 1636.94 62.68 o 4 11 0 446.79 447.69 31.81 o 5 11 0 3199.63 3138.54 102.05 o 6 11 0 257.17 236.72 24.94 o 7 11 0 521.03 499.72 34.64 o 8 11 0 51.30 60.26 18.60 o 9 11 0 940.57 977.74 49.88 o -4 12 0 2492.22 2482.33 46.05 o -3 12 0 1691.13 1726.85 35.41 o -2 12 0 624.23 595.90 40.37 o -1 12 0 44.64 32.22 16.45 o 0 12 0 3639.58 3670.48 115.66 o 1 12 0 119.66 132.24 20.22 o 2 12 0 1497.65 1531.12 62.15 o 3 12 0 324.03 346.72 30.33 o 4 12 0 9.54 6.88 15.64 o 5 12 0 1063.37 1054.58 50.82 o 6 12 0 775.21 794.41 43.95 o 7 12 0 24.30 33.30 17.93 o -3 13 0 816.66 807.90 27.98 o -2 13 0 1322.93 1365.58 60.80 o -1 13 0 12.27 20.63 17.26 o 0 13 0 745.22 777.69 44.49 o 1 13 0 14.55 16.99 16.85 o 2 13 0 1444.78 1511.57 63.63 o 3 13 0 3.13 7.28 16.99 o 4 13 0 237.60 238.47 27.90 o 5 13 0 15.80 17.52 17.79 o -5 -13 1 9.48 19.95 18.06 o -4 -13 1 176.16 160.96 26.02 o -3 -13 1 62.44 76.43 19.82 o -2 -13 1 108.68 108.25 22.92 o -1 -13 1 923.22 1004.57 51.63 o 0 -13 1 507.57 542.19 38.02 o 1 -13 1 267.56 267.59 27.23 o 3 -13 1 2924.13 3249.21 65.29 o -7 -12 1 36.99 16.45 17.39 o -6 -12 1 157.19 157.99 23.86 o -5 -12 1 619.45 638.30 40.04 o -4 -12 1 1890.09 1929.20 74.28 o -3 -12 1 1461.98 1334.71 58.24 o -2 -12 1 1.40 -1.89 14.42 o -1 -12 1 6396.77 6737.03 191.15 o 0 -12 1 471.31 431.51 32.62 o 1 -12 1 1117.68 1045.68 49.74 o 2 -12 1 2178.54 2169.29 40.63 o 3 -12 1 1242.33 1263.62 46.22 o 4 -12 1 1216.15 1200.03 29.29 o -9 -11 1 23.97 39.09 17.66 o -8 -11 1 757.54 717.16 42.46 o -7 -11 1 91.48 82.23 18.74 o -6 -11 1 634.88 575.08 35.59 o -5 -11 1 1741.15 1681.16 65.92 o -4 -11 1 3410.40 3419.61 108.38 o -3 -11 1 916.27 920.18 44.89 o -2 -11 1 273.47 264.49 23.86 o -1 -11 1 7006.12 7292.70 201.40 o 0 -11 1 297.95 273.52 25.21 o 1 -11 1 1135.57 1073.42 35.86 o 2 -11 1 1951.00 1934.48 36.04 o 3 -11 1 515.46 524.49 17.72 o 4 -11 1 764.88 736.96 21.47 o 5 -11 1 69.73 93.39 16.32 o 6 -11 1 6.61 8.54 10.72 o -10 -10 1 3206.48 3271.58 84.79 o -9 -10 1 218.95 218.60 19.21 o -8 -10 1 2373.48 2369.97 58.32 o -7 -10 1 145.83 129.15 17.59 o -6 -10 1 1626.32 1670.51 63.63 o -5 -10 1 5846.72 6070.42 171.07 o -4 -10 1 3884.96 3891.83 117.42 o -3 -10 1 1116.59 1117.40 46.91 o -2 -10 1 223.46 240.76 21.70 o -1 -10 1 5469.63 5415.53 152.73 o 0 -10 1 202.26 167.78 9.51 o 1 -10 1 856.34 814.52 19.84 o 2 -10 1 559.88 517.18 16.06 o 3 -10 1 9.36 8.13 6.67 o 4 -10 1 206.78 193.61 13.91 o 5 -10 1 519.44 535.19 18.34 o 6 -10 1 243.14 247.60 13.95 o 7 -10 1 32.20 25.24 9.80 o -10 -9 1 2406.35 2380.48 61.53 o -9 -9 1 0.51 4.06 10.87 o -8 -9 1 3066.05 2987.96 95.98 o -7 -9 1 1153.84 1050.13 39.83 o -6 -9 1 8.95 32.08 8.95 o -5 -9 1 6417.02 6412.11 121.95 o -4 -9 1 2182.85 2015.07 68.62 o -3 -9 1 39.47 19.28 11.86 o -2 -9 1 484.55 463.06 27.37 o -1 -9 1 1205.67 1121.75 21.81 o 0 -9 1 43.19 44.46 5.94 o 1 -9 1 166.20 159.48 8.59 o 2 -9 1 7.64 8.05 5.48 o 3 -9 1 23.60 23.69 6.57 o 4 -9 1 40.04 33.78 7.37 o 5 -9 1 1213.43 1172.16 27.30 o 6 -9 1 1587.78 1532.94 31.96 o 7 -9 1 32.45 36.51 9.12 o 8 -9 1 84.10 65.90 10.88 o -11 -8 1 641.54 680.53 30.40 o -10 -8 1 1302.41 1287.67 40.89 o -9 -8 1 296.25 311.66 19.92 o -8 -8 1 1939.53 1936.18 80.88 o -7 -8 1 79.76 69.50 10.39 o -6 -8 1 195.49 239.92 34.24 o -5 -8 1 4959.15 4987.34 188.19 o -4 -8 1 1633.29 1640.43 39.16 o -3 -8 1 1025.30 1038.74 41.59 o -2 -8 1 438.58 445.40 25.07 o -1 -8 1 129.46 126.97 6.96 o 0 -8 1 2420.37 2390.10 37.03 o 1 -8 1 318.41 308.86 11.94 o 2 -8 1 2449.89 2376.05 38.22 o 3 -8 1 497.23 468.20 14.34 o 4 -8 1 719.43 720.81 24.15 o 5 -8 1 4644.80 4602.62 68.14 o 6 -8 1 2418.81 2331.71 41.19 o 7 -8 1 1921.41 1822.14 51.47 o 8 -8 1 403.61 429.64 19.70 o 9 -8 1 2733.58 2814.61 50.85 o -12 -7 1 897.81 866.53 49.07 o -11 -7 1 42.37 48.59 13.09 o -10 -7 1 61.25 74.93 13.34 o -9 -7 1 646.90 601.03 25.45 o -8 -7 1 2196.69 2094.88 51.52 o -7 -7 1 40.36 60.90 9.86 o -6 -7 1 2023.38 1918.28 45.50 o -5 -7 1 827.54 831.50 24.78 o -4 -7 1 268.57 247.75 12.53 o -3 -7 1 2358.70 2419.73 50.27 o -2 -7 1 419.67 404.37 24.29 o -1 -7 1 1528.77 1607.35 35.70 o 0 -7 1 2317.15 2212.98 101.74 o 1 -7 1 1425.18 1466.65 32.96 o 2 -7 1 12447.47 12368.89 158.06 o 3 -7 1 516.80 485.27 17.15 o 4 -7 1 757.05 712.64 17.47 o 5 -7 1 8971.03 8927.51 119.74 o 6 -7 1 2046.92 1942.88 35.07 o 7 -7 1 2182.00 2086.98 37.89 o 8 -7 1 165.43 172.92 11.60 o 9 -7 1 1000.08 966.17 25.49 o -12 -6 1 503.37 572.25 41.25 o -11 -6 1 35.74 57.30 13.39 o -10 -6 1 124.90 118.37 14.24 o -9 -6 1 66.67 66.33 11.63 o -8 -6 1 1569.99 1536.90 41.04 o -7 -6 1 4738.27 4474.74 89.63 o -6 -6 1 532.21 526.70 37.27 o -5 -6 1 2800.45 2670.55 56.28 o 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