#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/13/2221336.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_2221336_Fobs loop_ _publ_author_name 'Cholewinski, Grzegorz' 'Chojnacki, Jaroslaw' 'Pikies, Jerzy' 'Rachon, Janusz' _publ_section_title ; O-Pivaloyl diphenylselenophosphinate ; _journal_coeditor_code EZ2163 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o853 _journal_page_last o854 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.618 _cell_angle_gamma 90.000 _cell_length_a 9.6212 _cell_length_b 10.3914 _cell_length_c 17.1087 _exptl_crystal_F_000 744.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file ez2163Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' rach3 in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 271.40 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 73656.59 123339.47 6636.28 o 3 0 0 11783.04 16417.27 311.91 o 4 0 0 184.85 246.09 20.93 o 5 0 0 6068.53 7050.54 279.58 o 6 0 0 39.23 46.20 20.76 o 7 0 0 516.57 576.07 27.96 o 8 0 0 232.24 157.82 28.35 o 9 0 0 712.70 643.09 45.95 o 10 0 0 5.34 -5.04 43.66 o 11 0 0 2706.23 2558.82 196.17 o 12 0 0 632.73 699.10 90.93 o 1 1 0 16012.06 13199.92 3331.47 o 2 1 0 10929.87 16537.14 163.52 o 3 1 0 8921.52 12202.41 131.83 o 4 1 0 15650.14 20776.36 382.43 o 5 1 0 30.72 40.00 18.43 o 6 1 0 3733.01 4312.62 112.68 o 7 1 0 45.09 38.86 16.53 o 8 1 0 1641.59 1652.23 30.34 o 9 1 0 7.39 -4.26 28.24 o 10 1 0 1847.34 1697.59 74.10 o 11 1 0 452.24 424.43 67.02 o 12 1 0 1669.78 1636.24 101.13 o 0 2 0 6135.90 7919.81 66.85 o 1 2 0 10598.23 12723.91 305.60 o 2 2 0 2195.37 2350.53 127.30 o 3 2 0 11916.77 13528.46 150.05 o 4 2 0 579.35 613.05 19.23 o 5 2 0 3033.86 3218.97 189.37 o 6 2 0 5.01 2.57 12.25 o 7 2 0 1331.17 1334.71 51.04 o 8 2 0 38.92 13.34 26.01 o 9 2 0 1704.05 1633.68 61.64 o 10 2 0 97.65 62.65 29.68 o 11 2 0 1735.70 1695.92 156.98 o 1 3 0 9016.25 9400.69 218.92 o 2 3 0 5292.54 5956.88 253.49 o 3 3 0 2626.93 2654.15 46.46 o 4 3 0 4324.78 4529.76 110.58 o 5 3 0 807.08 795.26 25.75 o 6 3 0 431.52 380.59 25.72 o 7 3 0 1314.41 1151.21 41.89 o 8 3 0 1600.00 1529.12 58.68 o 9 3 0 151.99 95.36 34.12 o 10 3 0 1520.45 1233.22 80.55 o 11 3 0 199.16 185.94 69.23 o 0 4 0 4469.22 4271.88 111.11 o 1 4 0 651.11 572.52 17.87 o 2 4 0 5331.54 5241.95 134.45 o 3 4 0 294.54 140.56 16.00 o 4 4 0 3159.33 3042.21 37.16 o 5 4 0 1530.14 1320.52 31.88 o 6 4 0 4.84 -0.41 27.03 o 7 4 0 3521.87 3333.54 49.75 o 8 4 0 3.44 -14.87 35.11 o 9 4 0 2095.07 1978.69 52.04 o 10 4 0 7.67 33.73 42.02 o 11 4 0 1191.65 1052.52 66.92 o 1 5 0 13552.69 13356.59 216.91 o 2 5 0 5303.62 5445.54 190.22 o 3 5 0 3556.96 3233.03 57.08 o 4 5 0 3835.69 3635.61 159.91 o 5 5 0 16.11 13.24 26.69 o 6 5 0 82.60 54.49 29.17 o 7 5 0 182.77 154.53 33.25 o 8 5 0 696.11 598.92 41.07 o 9 5 0 5.26 21.41 41.70 o 10 5 0 1422.11 1361.84 55.95 o 11 5 0 255.37 290.91 52.53 o 0 6 0 12686.82 11679.81 271.71 o 1 6 0 584.13 533.23 29.88 o 2 6 0 2630.77 2362.98 85.37 o 3 6 0 1769.89 1483.83 50.31 o 4 6 0 121.12 67.25 16.42 o 5 6 0 1523.65 1257.64 47.26 o 6 6 0 113.93 63.08 31.47 o 7 6 0 379.73 364.63 38.16 o 8 6 0 47.04 35.24 40.88 o 9 6 0 525.87 479.61 47.17 o 10 6 0 7.26 13.41 47.31 o 1 7 0 7200.67 6947.73 120.28 o 2 7 0 1214.56 1143.77 29.45 o 3 7 0 630.87 515.73 45.91 o 4 7 0 2671.67 2571.95 169.77 o 5 7 0 441.49 314.76 33.03 o 6 7 0 246.63 204.17 34.87 o 7 7 0 28.94 1.88 37.02 o 8 7 0 17.41 -2.80 39.37 o 9 7 0 135.30 124.92 45.92 o 10 7 0 183.13 181.78 49.83 o 0 8 0 6918.16 6797.61 96.01 o 1 8 0 1551.40 1420.58 23.49 o 2 8 0 1147.56 1095.55 36.27 o 3 8 0 4256.12 3992.59 114.47 o 4 8 0 101.45 56.90 30.65 o 5 8 0 1628.12 1478.46 42.58 o 6 8 0 1.41 -8.28 36.71 o 7 8 0 131.32 89.23 39.99 o 8 8 0 161.91 120.38 45.27 o 9 8 0 179.86 164.76 49.58 o 1 9 0 1964.83 1809.59 32.43 o 2 9 0 1465.06 1506.30 47.90 o 3 9 0 948.28 916.19 31.73 o 4 9 0 1801.92 1887.75 130.74 o 5 9 0 10.90 -15.05 31.47 o 6 9 0 275.55 251.90 41.02 o 7 9 0 5.11 -22.98 43.33 o 8 9 0 408.16 423.20 50.57 o 0 10 0 3122.42 3280.09 77.46 o 1 10 0 595.64 541.58 29.26 o 2 10 0 1558.81 1493.98 63.15 o 3 10 0 751.54 744.44 50.04 o 4 10 0 131.15 159.66 37.87 o 5 10 0 49.05 64.76 40.27 o 6 10 0 52.25 39.54 38.12 o 7 10 0 26.50 -12.22 41.40 o 1 11 0 1098.41 1234.29 45.92 o 2 11 0 28.26 19.67 37.26 o 3 11 0 113.14 139.57 40.26 o 4 11 0 38.06 56.77 51.73 o 5 11 0 9.29 13.90 44.81 o 6 11 0 5.70 0.35 46.67 o 0 12 0 160.90 146.79 48.18 o 1 12 0 132.25 135.97 40.86 o 2 12 0 44.52 26.66 41.52 o 3 12 0 263.27 337.24 54.20 o 4 12 0 5.97 15.79 53.28 o 5 12 0 39.03 78.61 48.72 o 1 13 0 57.66 85.71 45.06 o 2 13 0 280.51 265.54 55.12 o -12 1 1 9.76 61.24 62.93 o -11 1 1 3.17 14.67 34.82 o -10 1 1 84.58 77.55 32.38 o -9 1 1 184.88 170.50 29.63 o -8 1 1 797.93 753.83 25.75 o -7 1 1 53.17 29.51 18.33 o -6 1 1 938.84 1007.20 20.00 o -5 1 1 251.50 248.12 14.36 o -4 1 1 7.28 -8.35 11.78 o -3 1 1 125.53 109.58 11.48 o -2 1 1 117.14 139.47 8.91 o -1 1 1 717.96 654.34 12.60 o 0 1 1 194.60 168.80 96.76 o 1 1 1 388.24 472.48 27.11 o 2 1 1 211.83 241.78 13.78 o 3 1 1 1497.71 2307.70 87.18 o 4 1 1 494.12 583.06 21.47 o 5 1 1 26.28 28.49 13.34 o 6 1 1 1.32 1.84 13.91 o 7 1 1 988.25 1057.03 20.96 o 8 1 1 587.81 549.41 24.24 o 9 1 1 216.00 158.30 27.41 o 10 1 1 191.50 224.20 41.17 o 11 1 1 51.96 50.68 39.50 o -12 2 1 9.32 -24.37 59.66 o -11 2 1 0.07 11.35 38.48 o -10 2 1 1.04 -35.87 31.61 o -9 2 1 859.28 806.14 39.10 o -8 2 1 290.81 287.04 28.11 o -7 2 1 1151.11 1107.68 29.26 o -6 2 1 7.70 8.45 14.18 o -5 2 1 59.36 46.45 11.33 o -4 2 1 2755.57 2975.83 72.98 o -3 2 1 154.03 152.42 19.01 o -2 2 1 2614.37 2700.35 43.38 o -1 2 1 2.29 9.55 11.76 o 0 2 1 1127.48 1239.24 78.09 o 1 2 1 1555.22 1784.69 84.18 o 2 2 1 3.01 15.51 15.57 o 3 2 1 183.18 222.32 16.18 o 4 2 1 129.28 148.21 16.43 o 5 2 1 36.94 48.82 11.32 o 6 2 1 128.16 125.32 17.80 o 7 2 1 441.25 423.76 24.05 o 8 2 1 0.73 -4.88 21.14 o 9 2 1 537.64 490.04 33.67 o 10 2 1 1.77 -24.52 37.79 o 11 2 1 66.75 106.23 43.06 o -11 3 1 278.93 279.59 61.43 o -10 3 1 11.25 -10.06 39.01 o -9 3 1 4.98 -22.28 33.91 o -8 3 1 56.56 54.49 32.11 o -7 3 1 40.25 6.85 28.63 o -6 3 1 52.42 53.54 25.01 o -5 3 1 327.69 296.50 25.47 o -4 3 1 110.49 116.85 20.14 o -3 3 1 3623.24 3507.50 188.25 o -2 3 1 1403.37 1377.12 58.06 o -1 3 1 797.01 792.84 47.22 o 0 3 1 957.20 988.67 23.66 o 1 3 1 28.34 15.12 10.69 o 2 3 1 795.22 846.77 10.60 o 3 3 1 2326.75 2897.27 41.45 o 4 3 1 687.71 891.76 59.05 o 5 3 1 1579.02 1946.13 105.04 o 6 3 1 34.73 35.82 21.35 o 7 3 1 42.99 43.66 24.56 o 8 3 1 96.76 115.00 27.36 o 9 3 1 3.82 25.71 31.03 o 10 3 1 84.94 133.94 41.22 o 11 3 1 24.12 16.96 54.54 o -11 4 1 51.08 -10.36 58.40 o -10 4 1 289.91 221.39 42.91 o -9 4 1 1.42 -15.01 38.80 o -8 4 1 473.52 458.55 36.55 o -7 4 1 429.64 373.90 32.49 o -6 4 1 288.22 223.96 27.73 o -5 4 1 2598.13 2335.13 41.03 o -4 4 1 85.36 57.41 21.09 o -3 4 1 1057.85 1131.17 62.06 o -2 4 1 220.79 155.99 13.46 o -1 4 1 58.37 40.35 11.09 o 0 4 1 1800.64 1752.84 47.25 o 1 4 1 12.57 1.55 10.15 o 2 4 1 211.35 175.47 10.12 o 3 4 1 0.07 3.59 10.26 o 4 4 1 57.34 30.65 22.55 o 5 4 1 364.48 369.85 27.31 o 6 4 1 153.00 128.17 30.39 o 7 4 1 485.34 427.71 34.08 o 8 4 1 71.21 57.95 35.50 o 9 4 1 56.40 63.06 40.47 o 10 4 1 12.05 31.81 41.97 o 11 4 1 34.82 55.34 59.72 o -11 5 1 88.99 114.70 50.17 o -10 5 1 0.97 -25.96 45.65 o -9 5 1 248.13 214.97 42.98 o -8 5 1 3.86 -40.38 36.99 o -7 5 1 84.59 37.82 32.75 o -6 5 1 436.57 431.32 32.34 o -5 5 1 2.13 -5.38 25.48 o -4 5 1 3882.52 3756.40 145.30 o -3 5 1 397.86 374.41 22.22 o -2 5 1 1524.48 1654.30 103.21 o -1 5 1 1412.60 1315.96 44.03 o 0 5 1 7.41 5.54 8.78 o 1 5 1 6287.12 6642.65 140.49 o 2 5 1 330.41 266.30 11.93 o 3 5 1 1017.95 900.12 85.72 o 4 5 1 2.28 -15.53 23.36 o 5 5 1 193.26 165.60 27.23 o 6 5 1 19.50 7.64 29.59 o 7 5 1 1264.72 1136.93 41.32 o 8 5 1 45.15 27.15 36.77 o 9 5 1 80.09 59.07 42.85 o 10 5 1 30.88 65.65 48.15 o 11 5 1 112.39 123.29 62.14 o -10 6 1 39.90 60.46 47.48 o -9 6 1 48.88 41.11 42.43 o -8 6 1 206.27 160.69 40.99 o -7 6 1 91.11 106.41 36.61 o -6 6 1 508.39 466.84 35.15 o -5 6 1 248.96 242.84 30.21 o -4 6 1 17.15 7.70 12.52 o -3 6 1 100.34 71.51 15.99 o -2 6 1 546.67 552.42 17.23 o -1 6 1 754.94 661.14 20.14 o 0 6 1 1363.18 1194.73 42.47 o 1 6 1 576.53 544.16 19.84 o 2 6 1 419.10 340.42 16.88 o 3 6 1 5.07 -0.08 12.98 o 4 6 1 414.66 258.24 48.25 o 5 6 1 537.56 458.00 31.78 o 6 6 1 120.25 77.37 31.12 o 7 6 1 610.23 521.20 38.23 o 8 6 1 13.26 12.59 38.63 o 9 6 1 250.15 271.69 44.85 o 10 6 1 128.04 113.39 45.93 o -10 7 1 6.36 15.20 49.20 o -9 7 1 143.53 108.77 46.88 o -8 7 1 441.80 407.28 43.84 o -7 7 1 67.85 47.95 37.61 o -6 7 1 757.50 697.22 38.83 o -5 7 1 9.71 8.13 29.86 o -4 7 1 1080.62 897.91 78.39 o -3 7 1 96.38 66.48 16.15 o -2 7 1 786.04 760.10 19.84 o -1 7 1 106.15 82.51 16.23 o 0 7 1 163.25 157.44 11.86 o 1 7 1 207.07 205.22 17.08 o 2 7 1 3.40 -16.50 17.31 o 3 7 1 638.75 519.55 69.99 o 4 7 1 111.97 92.53 24.61 o 5 7 1 269.60 220.48 31.88 o 6 7 1 117.78 63.86 34.07 o 7 7 1 37.18 13.84 37.76 o 8 7 1 397.24 370.56 43.24 o 9 7 1 13.24 13.71 44.91 o 10 7 1 312.43 319.27 52.40 o -9 8 1 426.62 425.86 50.36 o -8 8 1 4.52 -36.46 43.82 o -7 8 1 367.02 321.27 41.90 o -6 8 1 47.80 -12.28 37.62 o -5 8 1 226.00 270.86 30.39 o -4 8 1 12.77 29.27 25.94 o -3 8 1 527.78 505.71 20.85 o -2 8 1 26.11 24.27 18.00 o -1 8 1 1422.02 1320.28 31.34 o 0 8 1 1246.97 1282.98 39.85 o 1 8 1 562.25 519.34 20.33 o 2 8 1 2035.52 2141.76 44.92 o 3 8 1 208.81 123.30 22.42 o 4 8 1 1004.31 1019.53 51.28 o 5 8 1 6.38 48.70 33.74 o 6 8 1 346.61 276.39 39.01 o 7 8 1 335.47 324.76 51.02 o 8 8 1 78.75 44.89 43.35 o 9 8 1 217.21 216.42 49.06 o -8 9 1 152.25 133.90 42.19 o -7 9 1 249.12 263.47 40.05 o -6 9 1 397.30 391.73 46.16 o -5 9 1 29.49 1.77 31.36 o -4 9 1 488.24 534.61 32.40 o -3 9 1 389.43 354.16 22.60 o -2 9 1 366.14 348.03 25.78 o -1 9 1 22.40 22.27 23.28 o 0 9 1 149.37 161.30 24.16 o 1 9 1 14.20 35.02 23.10 o 2 9 1 2.14 6.19 22.97 o 3 9 1 1950.86 2155.41 121.47 o 4 9 1 257.08 229.46 35.75 o 5 9 1 1648.58 1582.68 56.05 o 6 9 1 336.93 273.93 43.09 o 7 9 1 195.86 152.60 43.73 o 8 9 1 519.18 489.38 50.99 o -8 10 1 184.54 190.35 46.02 o -7 10 1 219.02 248.39 42.58 o -6 10 1 1.52 1.67 37.62 o -5 10 1 156.23 209.04 41.57 o -4 10 1 332.54 316.57 38.95 o -3 10 1 384.14 443.45 39.33 o -2 10 1 654.81 677.18 31.22 o -1 10 1 940.78 1006.95 52.25 o 0 10 1 1240.10 1323.79 37.09 o 1 10 1 76.54 73.46 26.46 o 2 10 1 621.29 601.44 63.21 o 3 10 1 20.30 22.03 35.89 o 4 10 1 512.37 555.24 49.00 o 5 10 1 31.22 46.07 41.03 o 6 10 1 492.01 490.40 45.74 o 7 10 1 138.18 179.96 48.53 o -6 11 1 576.80 673.65 51.81 o -5 11 1 1.26 -11.32 43.99 o -4 11 1 1047.60 1246.01 61.52 o -3 11 1 67.60 69.22 40.10 o -2 11 1 253.45 313.15 39.97 o -1 11 1 473.33 554.20 51.38 o 0 11 1 8.09 22.71 29.30 o 1 11 1 797.16 849.98 63.84 o 2 11 1 4.05 -2.12 37.56 o 3 11 1 455.99 521.84 51.62 o 4 11 1 117.93 70.73 50.15 o 5 11 1 43.39 72.26 46.24 o 6 11 1 143.53 139.65 49.15 o -5 12 1 976.15 1285.85 93.70 o -4 12 1 17.73 -19.05 56.54 o -3 12 1 174.61 246.10 55.89 o -2 12 1 274.58 347.33 44.24 o -1 12 1 4.27 -5.53 32.07 o 0 12 1 667.19 732.86 37.29 o 1 12 1 26.19 25.16 40.39 o 2 12 1 218.61 277.24 86.79 o 3 12 1 10.40 -20.28 50.39 o 4 12 1 43.20 53.87 53.62 o 5 12 1 131.59 168.31 49.77 o -2 13 1 416.31 542.57 50.18 o -1 13 1 343.94 463.81 47.52 o 0 13 1 136.76 170.19 46.23 o 1 13 1 540.76 770.93 58.02 o 2 13 1 0.64 7.41 52.97 o -12 0 2 235.99 158.01 76.13 o -11 0 2 94.64 51.27 69.71 o -10 0 2 899.12 878.78 52.94 o -9 0 2 16.27 11.25 41.65 o -8 0 2 3519.82 3942.75 47.88 o -7 0 2 163.72 221.35 49.99 o -6 0 2 3036.83 2870.74 40.17 o -5 0 2 8413.74 8127.49 163.03 o -4 0 2 159.99 114.54 19.57 o -3 0 2 15373.39 16576.19 153.03 o -2 0 2 261.66 296.37 18.50 o -1 0 2 1023.22 1200.04 650.42 o 0 0 2 24436.75 33111.42 2620.89 o 1 0 2 4211.57 7221.46 301.44 o 2 0 2 7900.52 12599.75 345.86 o 3 0 2 3080.91 4535.97 139.41 o 4 0 2 965.90 1659.86 57.12 o 5 0 2 4673.87 6622.76 250.97 o 6 0 2 3611.82 3675.68 82.88 o 7 0 2 241.65 269.27 25.58 o 8 0 2 9685.69 10005.53 719.78 o 9 0 2 405.51 300.16 37.92 o 10 0 2 1855.48 1410.88 172.46 o 11 0 2 2438.49 2419.57 108.79 o -12 1 2 170.15 119.91 72.13 o -11 1 2 321.23 241.58 42.12 o -10 1 2 24.29 6.89 32.44 o -9 1 2 1365.59 1317.28 43.50 o -8 1 2 44.39 13.62 25.87 o -7 1 2 3765.90 4011.94 36.82 o -6 1 2 2834.58 3172.87 50.48 o -5 1 2 9576.85 10435.15 216.01 o -4 1 2 21747.87 23503.01 489.49 o -3 1 2 429.19 429.10 15.04 o -2 1 2 5248.68 5755.42 274.66 o -1 1 2 10273.50 15207.00 168.54 o 0 1 2 806.47 1033.90 30.77 o 1 1 2 2718.24 4413.44 103.48 o 2 1 2 580.25 858.12 16.13 o 3 1 2 4589.48 6818.83 105.94 o 4 1 2 80.66 71.20 12.78 o 5 1 2 3939.72 4926.83 129.49 o 6 1 2 140.06 133.79 14.19 o 7 1 2 5685.00 5885.12 77.24 o 8 1 2 560.96 479.85 23.42 o 9 1 2 1936.62 1679.00 71.95 o 10 1 2 2769.84 2530.69 167.84 o 11 1 2 12.06 -40.87 60.05 o -12 2 2 722.38 605.34 74.47 o -11 2 2 79.31 36.83 41.54 o -10 2 2 265.51 202.29 39.36 o -9 2 2 53.78 22.57 30.03 o -8 2 2 1588.27 1697.19 53.04 o -7 2 2 547.91 593.39 30.83 o -6 2 2 5104.35 5226.08 87.48 o -5 2 2 7017.74 7180.98 130.58 o -4 2 2 8.96 28.29 13.53 o -3 2 2 19959.00 21495.97 311.24 o -2 2 2 16117.14 17311.81 588.27 o -1 2 2 45016.06 57052.90 845.09 o 0 2 2 25786.27 29600.54 95.97 o 1 2 2 10467.01 13365.28 330.09 o 2 2 2 2308.75 2727.60 92.36 o 3 2 2 65.61 67.33 17.65 o 4 2 2 1719.96 1968.98 40.95 o 5 2 2 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