#------------------------------------------------------------------------------ #$Date: 2009-05-13 10:52:48 +0300 (Wed, 13 May 2009) $ #$Revision: 717 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2221337.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_2221337_Fobs loop_ _publ_author_name 'Cholewinski, Grzegorz' 'Chojnacki, Jaroslaw' 'Pikies, Jerzy' 'Rachon, Janusz' _publ_section_title ; O-4-Chlorobenzoyl diphenylselenophosphinate ; _journal_coeditor_code EZ2164 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o855 _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 97.059 _cell_angle_gamma 90.000 _cell_length_a 9.3390 _cell_length_b 9.7132 _cell_length_c 19.1353 _exptl_crystal_F_000 840.00 _reflns_d_resolution_high 0.7570 _[local]_cod_data_source_file ez2164Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' rach2 in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 225.74 _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 1 0 0 114.00 96.84 4.50 o 2 0 0 1535.02 1576.90 99.52 o 3 0 0 629.17 584.53 12.50 o 4 0 0 630.37 650.08 14.63 o 5 0 0 5543.97 5265.88 80.17 o 6 0 0 5.80 21.39 15.85 o 7 0 0 12207.31 11277.81 262.50 o 8 0 0 570.93 524.01 24.79 o 9 0 0 4647.36 4408.12 406.27 o 10 0 0 330.81 294.26 30.11 o 11 0 0 29.03 5.49 32.48 o 12 0 0 750.26 711.10 40.65 o 1 1 0 3769.78 3825.56 111.74 o 2 1 0 53.56 97.76 12.13 o 3 1 0 17615.29 27656.97 4003.77 o 4 1 0 4557.90 4509.66 55.09 o 5 1 0 213.96 215.28 11.46 o 6 1 0 460.22 451.12 23.51 o 7 1 0 14.47 10.27 15.37 o 8 1 0 233.28 217.96 25.65 o 9 1 0 414.88 393.33 19.96 o 10 1 0 619.61 617.51 23.31 o 11 1 0 1147.92 1076.92 35.64 o 12 1 0 109.79 90.01 25.23 o 0 2 0 3398.52 3643.74 104.87 o 1 2 0 3.92 13.03 5.08 o 2 2 0 16084.89 17798.61 42.62 o 3 2 0 2689.14 2808.57 117.06 o 4 2 0 1641.77 1786.46 166.64 o 5 2 0 14276.01 19018.41 2208.27 o 6 2 0 614.12 661.88 40.09 o 7 2 0 4013.51 3955.94 157.50 o 8 2 0 411.97 413.60 25.71 o 9 2 0 1516.45 1547.30 54.80 o 10 2 0 739.21 727.28 23.58 o 11 2 0 314.87 344.46 43.14 o 12 2 0 1014.87 1021.00 34.91 o 1 3 0 16224.03 18054.25 128.65 o 2 3 0 3167.04 3226.25 30.26 o 3 3 0 868.99 908.88 41.85 o 4 3 0 2148.74 2077.49 73.65 o 5 3 0 3077.00 3829.70 141.10 o 6 3 0 35.56 793.68 226.21 o 7 3 0 29.32 96.28 37.16 o 8 3 0 1778.38 2080.38 59.17 o 9 3 0 948.13 969.27 24.81 o 10 3 0 408.34 478.51 62.98 o 11 3 0 784.89 894.50 87.28 o 0 4 0 169.37 223.31 18.43 o 1 4 0 3340.75 3658.05 64.90 o 2 4 0 2069.80 2032.94 18.99 o 3 4 0 2921.38 3021.20 95.48 o 4 4 0 1875.04 1711.55 47.26 o 5 4 0 2344.31 2168.77 61.21 o 6 4 0 1830.54 2607.02 454.26 o 7 4 0 341.20 537.63 47.70 o 8 4 0 274.58 341.51 24.54 o 9 4 0 76.43 230.29 104.22 o 10 4 0 2917.62 3183.55 389.00 o 11 4 0 31.23 60.53 39.75 o 1 5 0 2739.89 4683.38 697.14 o 2 5 0 709.53 875.37 88.48 o 3 5 0 1882.66 2403.35 430.01 o 4 5 0 401.15 448.99 17.67 o 5 5 0 242.22 235.39 14.91 o 6 5 0 8641.35 8687.81 92.16 o 7 5 0 65.94 57.44 18.12 o 8 5 0 988.22 978.40 27.87 o 9 5 0 146.86 186.30 28.01 o 10 5 0 33.00 47.00 30.84 o 11 5 0 50.11 80.27 33.58 o 0 6 0 3611.95 22781.92 1885.47 o 1 6 0 3008.34 3752.06 163.20 o 2 6 0 18.49 1763.23 81.07 o 3 6 0 8.89 527.82 115.93 o 4 6 0 102.21 244.48 13.63 o 5 6 0 1671.80 1682.12 19.64 o 6 6 0 95.46 102.68 17.85 o 7 6 0 1474.54 1469.03 27.64 o 8 6 0 172.61 184.70 25.35 o 9 6 0 320.63 304.61 29.64 o 10 6 0 114.79 139.41 32.12 o 1 7 0 2690.92 2516.80 32.72 o 2 7 0 1270.71 1286.96 24.55 o 3 7 0 2953.73 3043.88 86.92 o 4 7 0 3300.19 3379.41 93.40 o 5 7 0 61.07 76.72 16.68 o 6 7 0 2708.34 3109.25 102.64 o 7 7 0 1.43 1761.25 583.89 o 8 7 0 759.26 1006.08 164.76 o 9 7 0 60.22 439.37 240.87 o 10 7 0 1265.68 1410.32 55.63 o 0 8 0 5158.50 4811.87 84.37 o 1 8 0 6372.72 6467.74 70.91 o 2 8 0 106.09 118.26 14.81 o 3 8 0 162.02 1052.77 47.48 o 4 8 0 1061.05 1097.85 52.89 o 5 8 0 587.76 856.35 39.66 o 6 8 0 1156.82 1285.35 74.42 o 7 8 0 254.09 1109.30 104.86 o 8 8 0 40.51 100.92 45.48 o 9 8 0 244.01 208.44 43.13 o 1 9 0 2200.56 2326.69 45.22 o 2 9 0 2902.62 2987.26 86.17 o 3 9 0 1829.15 3059.67 508.51 o 4 9 0 605.54 613.97 37.12 o 5 9 0 816.61 1652.01 409.44 o 6 9 0 1390.04 1614.87 37.75 o 7 9 0 53.92 51.36 32.64 o 8 9 0 1630.53 1566.04 50.87 o 0 10 0 5.86 376.26 219.88 o 1 10 0 1.19 67.02 35.51 o 2 10 0 202.68 188.97 29.24 o 3 10 0 464.77 391.13 53.70 o 4 10 0 651.93 691.12 27.95 o 5 10 0 293.54 283.71 26.36 o 6 10 0 124.58 326.57 74.91 o 7 10 0 9.82 -9.80 36.16 o 1 11 0 601.19 725.40 36.25 o 2 11 0 721.46 688.39 45.02 o 3 11 0 521.22 610.19 46.65 o 4 11 0 1989.16 1793.95 80.78 o 5 11 0 583.95 873.18 50.15 o 6 11 0 121.76 132.75 48.66 o 0 12 0 2849.33 2738.50 283.07 o 1 12 0 81.55 252.69 44.15 o 2 12 0 894.54 876.99 47.83 o 3 12 0 9.00 26.01 30.51 o 4 12 0 42.01 28.77 35.80 o -12 1 1 247.02 326.59 32.85 o -11 1 1 26.25 20.66 26.41 o -10 1 1 493.03 528.56 22.24 o -9 1 1 662.47 639.04 20.87 o -8 1 1 4208.94 4290.19 29.63 o -7 1 1 7847.91 7748.63 164.00 o -6 1 1 6849.07 6879.73 140.11 o -5 1 1 646.91 664.51 40.10 o -4 1 1 653.92 890.62 106.05 o -3 1 1 3830.20 5170.68 906.31 o -2 1 1 18299.45 21532.39 192.10 o -1 1 1 3466.87 3705.46 199.29 o 0 1 1 2388.56 1589.40 165.79 o 1 1 1 10323.70 11899.08 172.20 o 2 1 1 524.82 530.15 17.34 o 3 1 1 43.49 41.99 6.79 o 4 1 1 6917.09 7174.64 162.40 o 5 1 1 143.67 108.26 10.39 o 6 1 1 9175.81 9302.64 113.61 o 7 1 1 5239.86 5141.34 117.04 o 8 1 1 292.91 262.12 17.43 o 9 1 1 1535.56 1500.80 24.84 o 10 1 1 141.08 137.32 21.69 o 11 1 1 495.38 512.55 25.07 o 12 1 1 124.33 104.60 30.40 o -12 2 1 12.60 1.52 29.78 o -11 2 1 1226.88 1331.61 38.67 o -10 2 1 125.43 126.24 30.31 o -9 2 1 43.77 43.30 27.94 o -8 2 1 6.51 9.88 23.27 o -7 2 1 103.73 108.15 23.91 o -6 2 1 1594.56 2110.46 287.02 o -5 2 1 415.38 681.33 91.73 o -4 2 1 9893.60 12633.07 1334.70 o -3 2 1 570.56 611.14 9.95 o -2 2 1 135.87 136.62 8.05 o -1 2 1 233.87 245.21 9.05 o 0 2 1 12041.71 13499.74 78.50 o 1 2 1 19164.95 22255.24 165.67 o 2 2 1 5384.16 6086.22 122.92 o 3 2 1 13007.06 14069.21 453.14 o 4 2 1 1161.83 1194.29 24.69 o 5 2 1 339.57 333.13 22.04 o 6 2 1 897.43 937.43 34.74 o 7 2 1 1644.58 1698.58 64.96 o 8 2 1 910.05 867.30 19.78 o 9 2 1 76.82 184.90 42.32 o 10 2 1 1911.13 1896.74 63.48 o 11 2 1 41.08 60.01 23.39 o 12 2 1 105.93 163.80 31.36 o -11 3 1 179.05 208.44 37.55 o -10 3 1 915.41 1384.15 75.21 o -9 3 1 14.13 46.49 21.51 o -8 3 1 896.34 817.00 36.80 o -7 3 1 495.78 569.29 16.34 o -6 3 1 1465.36 2303.20 95.18 o -5 3 1 5631.35 6701.64 343.10 o -4 3 1 119.81 88.50 10.08 o -3 3 1 7800.44 7912.08 45.60 o -2 3 1 221.53 250.33 13.55 o -1 3 1 13654.74 15193.81 77.57 o 0 3 1 1294.27 1342.62 20.06 o 1 3 1 7714.56 8226.59 90.40 o 2 3 1 7939.88 7839.81 83.59 o 3 3 1 197.96 194.23 14.77 o 4 3 1 10435.84 10993.84 202.30 o 5 3 1 485.67 497.44 47.39 o 6 3 1 991.12 957.99 26.96 o 7 3 1 201.99 175.78 12.76 o 8 3 1 1237.23 1297.96 34.19 o 9 3 1 2156.54 2170.97 64.09 o 10 3 1 33.88 43.64 35.14 o 11 3 1 2135.02 2330.79 50.37 o -11 4 1 348.49 513.23 77.57 o -10 4 1 29.63 53.70 35.49 o -9 4 1 2169.54 2613.11 260.93 o -8 4 1 1282.62 1429.34 59.67 o -7 4 1 970.26 917.19 30.78 o -6 4 1 3058.80 4293.80 500.97 o -5 4 1 28.37 3205.94 171.24 o -4 4 1 985.53 3897.44 1041.68 o -3 4 1 1377.43 1505.20 27.83 o -2 4 1 8079.81 9120.42 570.88 o -1 4 1 2212.45 2621.80 200.84 o 0 4 1 869.31 830.49 14.75 o 1 4 1 4061.64 4193.09 71.28 o 2 4 1 139.99 166.02 9.16 o 3 4 1 654.69 662.51 8.84 o 4 4 1 1004.93 956.98 14.11 o 5 4 1 7030.33 7108.47 101.36 o 6 4 1 737.29 817.62 83.55 o 7 4 1 1691.48 1668.88 45.00 o 8 4 1 1282.11 1334.69 114.17 o 9 4 1 68.79 68.39 31.71 o 10 4 1 150.37 165.74 35.94 o 11 4 1 241.86 251.60 40.48 o -11 5 1 94.71 135.52 33.96 o -10 5 1 232.01 253.71 32.57 o -9 5 1 118.07 175.22 38.80 o -8 5 1 1776.72 1696.95 37.57 o -7 5 1 579.21 615.72 46.16 o -6 5 1 516.98 584.12 23.85 o -5 5 1 417.65 721.61 128.91 o -4 5 1 2541.75 2581.54 59.37 o -3 5 1 3743.07 4179.43 315.30 o -2 5 1 418.52 4133.86 1446.25 o -1 5 1 3760.53 4064.62 84.60 o 0 5 1 80.11 110.54 9.40 o 1 5 1 1643.51 3038.59 417.80 o 2 5 1 90.51 335.63 104.36 o 3 5 1 0.91 15.14 18.90 o 4 5 1 2654.15 2623.35 42.57 o 5 5 1 1198.08 1104.37 25.57 o 6 5 1 5719.67 5470.53 45.96 o 7 5 1 580.83 539.01 24.01 o 8 5 1 11.56 19.52 30.44 o 9 5 1 18.24 30.68 33.73 o 10 5 1 45.51 43.51 36.55 o 11 5 1 948.05 1064.72 144.85 o -10 6 1 568.04 596.64 47.42 o -9 6 1 1411.38 1376.57 69.37 o -8 6 1 113.50 76.59 31.18 o -7 6 1 3437.88 3387.13 31.66 o -6 6 1 122.42 131.27 18.04 o -5 6 1 1721.74 2014.96 141.83 o -4 6 1 593.42 672.75 20.03 o -3 6 1 1363.13 1251.81 31.96 o -2 6 1 6687.83 6842.07 108.90 o -1 6 1 2706.72 4099.30 375.53 o 0 6 1 26265.54 29908.34 168.86 o 1 6 1 512.96 1881.08 387.00 o 2 6 1 3329.22 3363.41 67.92 o 3 6 1 4601.59 4610.28 57.11 o 4 6 1 1366.87 1408.00 54.52 o 5 6 1 34.06 41.85 14.43 o 6 6 1 485.52 462.90 21.70 o 7 6 1 6895.08 6908.28 102.66 o 8 6 1 192.46 221.58 26.56 o 9 6 1 1495.20 1618.34 36.57 o 10 6 1 900.08 919.36 44.56 o -10 7 1 0.54 22.43 40.82 o -9 7 1 226.81 505.79 178.33 o -8 7 1 1.54 54.35 32.88 o -7 7 1 160.21 197.14 21.86 o -6 7 1 735.98 1372.33 274.11 o -5 7 1 571.60 566.90 17.73 o -4 7 1 1324.01 2543.78 321.91 o -3 7 1 312.40 1725.54 485.73 o -2 7 1 1055.94 1111.05 47.63 o -1 7 1 89.00 499.13 96.22 o 0 7 1 22.77 1007.41 292.69 o 1 7 1 2100.99 2284.09 41.64 o 2 7 1 4.63 585.53 131.12 o 3 7 1 450.03 570.37 15.49 o 4 7 1 248.84 280.24 15.66 o 5 7 1 110.02 283.53 22.37 o 6 7 1 38.73 66.24 57.56 o 7 7 1 31.41 65.85 32.81 o 8 7 1 5.00 20.52 59.21 o 9 7 1 260.40 376.01 79.48 o 10 7 1 20.98 44.79 44.13 o -9 8 1 669.13 700.11 47.32 o -8 8 1 131.30 824.38 414.88 o -7 8 1 826.45 942.86 34.10 o -6 8 1 1071.87 2340.66 114.69 o -5 8 1 1369.19 1559.55 53.20 o -4 8 1 2042.38 2388.68 82.46 o -3 8 1 431.57 498.99 18.32 o -2 8 1 4816.08 4866.48 75.62 o -1 8 1 1233.03 1683.16 210.79 o 0 8 1 1414.31 1542.11 38.27 o 1 8 1 1234.00 1278.74 25.26 o 2 8 1 283.39 289.04 18.78 o 3 8 1 4227.89 4246.96 78.08 o 4 8 1 181.64 208.09 31.62 o 5 8 1 1805.93 1947.78 49.44 o 6 8 1 569.06 955.75 39.66 o 7 8 1 1570.72 1911.15 78.83 o 8 8 1 927.53 970.32 43.49 o 9 8 1 214.80 327.43 104.76 o -8 9 1 325.22 361.82 60.06 o -7 9 1 3.22 -12.00 31.02 o -6 9 1 1512.90 1964.94 39.69 o -5 9 1 1005.25 1166.91 49.47 o -4 9 1 116.81 452.23 128.79 o -3 9 1 1307.50 1485.54 40.79 o -2 9 1 712.36 707.06 32.77 o -1 9 1 187.54 419.12 50.94 o 0 9 1 178.94 210.17 26.00 o 1 9 1 70.19 41.99 22.51 o 2 9 1 963.90 1029.64 66.10 o 3 9 1 495.46 956.45 214.21 o 4 9 1 30.49 75.63 24.06 o 5 9 1 642.71 985.45 92.78 o 6 9 1 223.56 836.89 93.32 o 7 9 1 2.54 4.66 33.23 o 8 9 1 1.35 41.33 40.88 o -7 10 1 44.86 55.60 35.04 o -6 10 1 1675.85 1887.35 47.46 o -5 10 1 778.62 1281.71 297.04 o -4 10 1 1547.04 2267.09 68.90 o -3 10 1 1088.15 1450.80 63.65 o -2 10 1 2071.02 2078.17 81.19 o -1 10 1 54.18 477.10 227.93 o 0 10 1 260.87 218.07 32.16 o 1 10 1 5027.67 4861.62 150.14 o 2 10 1 100.27 1335.55 739.16 o 3 10 1 884.55 1482.70 47.84 o 4 10 1 258.56 633.16 188.73 o 5 10 1 1729.22 1803.56 89.39 o 6 10 1 7.80 236.02 45.58 o 7 10 1 214.89 173.72 36.45 o -6 11 1 2055.84 2009.60 75.29 o -5 11 1 1471.66 1504.11 141.75 o -4 11 1 1.05 14.80 32.09 o -3 11 1 451.42 506.46 35.57 o -2 11 1 511.55 721.49 36.55 o -1 11 1 11.40 37.74 39.14 o 0 11 1 99.87 95.32 39.65 o 1 11 1 979.11 1076.81 39.20 o 2 11 1 875.53 1011.70 45.53 o 3 11 1 10.00 58.84 40.65 o 4 11 1 642.21 619.29 35.33 o 5 11 1 556.44 794.82 62.19 o 6 11 1 14.95 14.62 45.63 o -4 12 1 1227.82 1327.52 50.72 o -3 12 1 93.31 76.29 46.43 o -2 12 1 7.10 89.34 33.59 o -1 12 1 1.26 15.05 30.77 o 0 12 1 31.61 50.08 30.73 o 1 12 1 18.51 11.35 30.82 o 2 12 1 360.12 425.37 32.77 o 3 12 1 1817.12 2110.01 62.63 o 4 12 1 382.25 422.92 49.77 o -12 0 2 627.88 536.85 37.93 o -11 0 2 545.57 561.62 35.78 o -10 0 2 1141.38 1126.41 62.37 o -9 0 2 2018.48 1955.19 101.38 o -8 0 2 5553.26 5118.20 42.96 o -7 0 2 339.48 319.28 23.58 o -6 0 2 252.51 182.78 16.81 o -5 0 2 5565.47 5730.99 59.96 o -4 0 2 299.61 428.19 13.58 o -3 0 2 33592.87 40284.48 168.44 o -2 0 2 50960.43 61562.96 3546.30 o 0 0 2 3445.43 1474.21 207.02 o 1 0 2 751.98 881.03 21.37 o 2 0 2 2174.23 2440.84 45.60 o 3 0 2 14214.90 14695.75 206.24 o 4 0 2 2664.33 2454.43 22.36 o 5 0 2 31.25 58.38 14.75 o 6 0 2 6848.70 6277.45 58.46 o 7 0 2 317.95 263.32 20.88 o 8 0 2 133.91 125.24 22.83 o 9 0 2 14.25 -10.81 25.98 o 10 0 2 1314.21 1307.12 46.37 o 11 0 2 766.26 796.03 37.80 o 12 0 2 14.74 40.33 37.95 o -12 1 2 323.36 302.52 29.87 o -11 1 2 466.50 522.36 41.99 o -10 1 2 114.07 103.38 20.74 o -9 1 2 243.03 2305.66 751.50 o -8 1 2 287.36 234.21 16.02 o -7 1 2 349.08 307.21 16.19 o -6 1 2 459.69 390.47 8.68 o -5 1 2 10284.58 11173.21 247.41 o -4 1 2 1119.78 1055.43 14.53 o -3 1 2 130.17 197.70 33.88 o -2 1 2 13666.90 16101.78 186.31 o -1 1 2 96.24 97.85 4.37 o 0 1 2 540.52 554.65 57.77 o 1 1 2 6289.32 7045.90 46.43 o 2 1 2 1522.03 1609.81 17.76 o 3 1 2 276.92 212.65 4.95 o 4 1 2 163.89 149.66 4.78 o 5 1 2 153.75 116.71 10.86 o 6 1 2 3871.19 3652.37 46.33 o 7 1 2 77.22 70.00 14.71 o 8 1 2 2.99 -3.54 15.94 o 9 1 2 431.07 390.90 20.54 o 10 1 2 286.04 290.94 22.67 o 11 1 2 23.62 22.86 23.32 o 12 1 2 218.31 206.83 32.25 o -12 2 2 1.04 -15.71 36.86 o -11 2 2 210.19 438.02 75.21 o -10 2 2 1448.89 1405.13 55.53 o -9 2 2 709.89 1021.95 55.66 o -8 2 2 2719.75 2497.05 44.29 o -7 2 2 2251.17 3408.20 82.33 o -6 2 2 4035.87 4990.95 679.90 o -5 2 2 920.31 1156.53 198.47 o -4 2 2 15130.82 16231.64 273.31 o -3 2 2 5391.89 5660.58 135.43 o -2 2 2 3469.82 3881.13 67.26 o -1 2 2 2679.84 2852.89 41.97 o 0 2 2 540.65 550.15 5.27 o 1 2 2 17058.45 19281.97 152.75 o 2 2 2 11518.06 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