#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/52/2015259.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_2015259_Fobs loop_ _publ_author_name 'Villiers, Claude' 'Thu\'ery, Pierre' 'Ephritikhine, Michel' _publ_section_title ; Di-tert-butyl ketone hydrazone and di-tert-butyl ketone triphenylphosphoranylidenehydrazone ; _journal_coeditor_code HJ3003 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o234 _journal_page_last o236 _journal_volume 62 _journal_year 2006 _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 103.243 _cell_angle_gamma 90.000 _cell_length_a 29.1768 _cell_length_b 11.6848 _cell_length_c 14.3768 _exptl_crystal_F_000 1792.00 _reflns_d_resolution_high 0.8200 _[local]_cod_data_source_file hj3003IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title 'II in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 286.40 _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 5 0 0 1.54 11.08 27.71 o 6 0 0 9661.94 8711.53 143.15 o 7 0 0 655.53 597.55 23.09 o 8 0 0 5331.24 4996.49 92.36 o 9 0 0 355.63 389.28 23.09 o 10 0 0 4025.03 3811.09 83.12 o 11 0 0 69.70 81.27 18.47 o 12 0 0 5673.58 5407.94 106.21 o 13 0 0 276.20 268.76 23.09 o 14 0 0 5314.92 5540.47 110.83 o 15 0 0 42.47 54.49 18.47 o 16 0 0 5691.72 5329.43 106.21 o 17 0 0 105.59 122.83 18.47 o 18 0 0 4546.97 4637.68 96.97 o 19 0 0 412.84 404.52 27.71 o 20 0 0 3541.13 3498.93 78.50 o 21 0 0 8.37 6.93 23.09 o 22 0 0 914.73 857.53 36.94 o 23 0 0 686.10 618.79 32.32 o 24 0 0 1190.28 1216.34 46.18 o 25 0 0 2180.63 2266.43 64.65 o 26 0 0 910.00 831.21 41.56 o 27 0 0 3008.59 3212.62 78.50 o 28 0 0 2738.90 2808.10 78.50 o 29 0 0 292.51 287.23 32.32 o 30 0 0 231.49 251.21 32.32 o 31 0 0 466.85 429.46 36.94 o 32 0 0 246.03 249.82 32.32 o 33 0 0 4.42 8.77 27.71 o 34 0 0 738.09 634.95 55.41 o 4 1 0 34.15 38.79 4.62 o 5 1 0 255.05 229.51 9.24 o 6 1 0 1039.25 957.28 18.47 o 7 1 0 5915.98 5278.18 60.03 o 8 1 0 1264.63 1232.96 23.09 o 9 1 0 1734.55 1603.31 27.71 o 10 1 0 870.85 864.00 18.47 o 11 1 0 603.23 733.77 18.47 o 12 1 0 1770.14 1822.66 32.32 o 13 1 0 4464.91 4786.38 64.65 o 14 1 0 64.10 88.66 13.85 o 15 1 0 102.45 81.74 13.85 o 16 1 0 89.68 93.28 13.85 o 17 1 0 14.55 9.70 13.85 o 18 1 0 427.77 437.77 18.47 o 19 1 0 106.56 111.75 18.47 o 20 1 0 1644.77 1785.25 36.94 o 21 1 0 813.60 896.32 27.71 o 22 1 0 5.39 -13.85 13.85 o 23 1 0 3240.31 3191.38 55.41 o 24 1 0 343.67 391.59 23.09 o 25 1 0 537.56 526.89 23.09 o 26 1 0 862.65 897.71 27.71 o 27 1 0 1560.33 1523.88 36.94 o 28 1 0 187.11 187.02 23.09 o 29 1 0 153.50 180.10 23.09 o 30 1 0 171.49 185.64 23.09 o 31 1 0 71.19 98.36 18.47 o 32 1 0 821.29 764.71 32.32 o 33 1 0 4.24 12.93 18.47 o 34 1 0 10.50 16.62 23.09 o 0 2 0 2239.34 1837.43 50.80 o 1 2 0 845.25 716.69 18.47 o 2 2 0 11839.45 10224.33 124.68 o 3 2 0 725.08 639.57 13.85 o 4 2 0 0.34 14.32 9.24 o 5 2 0 5.00 37.87 9.24 o 6 2 0 7960.97 7103.14 96.97 o 7 2 0 2424.95 2233.18 36.94 o 8 2 0 19562.80 18680.96 198.57 o 9 2 0 1464.47 1491.10 27.71 o 10 2 0 51.37 72.96 9.24 o 11 2 0 194.33 194.87 13.85 o 12 2 0 9435.24 9603.23 115.45 o 13 2 0 215.48 229.04 13.85 o 14 2 0 1329.92 1524.34 32.32 o 15 2 0 68.28 48.03 13.85 o 16 2 0 1665.48 1664.26 32.32 o 17 2 0 2.12 -13.85 13.85 o 18 2 0 239.56 260.91 18.47 o 19 2 0 341.93 353.26 18.47 o 20 2 0 1256.51 1321.62 32.32 o 21 2 0 484.09 487.64 23.09 o 22 2 0 20.12 13.39 13.85 o 23 2 0 334.69 303.85 23.09 o 24 2 0 1709.45 1797.26 41.56 o 25 2 0 0.32 -18.47 18.47 o 26 2 0 402.74 393.44 23.09 o 27 2 0 421.26 438.69 23.09 o 28 2 0 103.87 137.61 18.47 o 29 2 0 94.30 55.41 23.09 o 30 2 0 132.06 142.23 18.47 o 31 2 0 511.32 474.71 27.71 o 32 2 0 29.53 36.94 23.09 o 33 2 0 66.70 48.95 18.47 o 34 2 0 72.70 114.06 27.71 o 1 3 0 1452.71 1333.63 27.71 o 2 3 0 858.11 765.64 23.09 o 3 3 0 238.70 260.91 18.47 o 4 3 0 86.19 86.82 18.47 o 5 3 0 4517.13 4018.89 60.03 o 6 3 0 242.90 266.91 18.47 o 7 3 0 1114.35 1247.27 27.71 o 8 3 0 2874.20 2862.59 50.80 o 9 3 0 340.37 369.43 18.47 o 10 3 0 579.53 515.81 18.47 o 11 3 0 8177.92 8755.86 106.21 o 12 3 0 4178.59 4116.33 60.03 o 13 3 0 1226.10 1382.58 32.32 o 14 3 0 803.84 881.08 23.09 o 15 3 0 713.45 611.40 18.47 o 16 3 0 497.04 539.82 23.09 o 17 3 0 683.50 701.91 23.09 o 18 3 0 245.01 232.74 18.47 o 19 3 0 11.44 12.47 18.47 o 20 3 0 0.01 -2.31 18.47 o 21 3 0 302.20 320.48 23.09 o 22 3 0 80.81 118.68 23.09 o 23 3 0 5.81 52.64 18.47 o 24 3 0 10.27 22.17 18.47 o 25 3 0 331.92 377.74 23.09 o 26 3 0 656.46 645.57 27.71 o 27 3 0 159.50 153.31 18.47 o 28 3 0 50.24 20.78 18.47 o 29 3 0 247.16 256.29 23.09 o 30 3 0 19.49 59.11 18.47 o 31 3 0 139.86 118.22 23.09 o 32 3 0 21.38 12.93 23.09 o 33 3 0 3.63 2.77 18.47 o 0 4 0 5597.27 5155.34 101.59 o 1 4 0 43.91 105.75 18.47 o 2 4 0 2980.33 2606.76 50.80 o 3 4 0 718.93 686.21 23.09 o 4 4 0 1229.27 1214.49 32.32 o 5 4 0 0.09 -13.85 13.85 o 6 4 0 2956.57 2800.71 50.80 o 7 4 0 1488.82 1354.87 32.32 o 8 4 0 5417.56 4791.00 73.89 o 9 4 0 116.35 101.13 13.85 o 10 4 0 469.40 441.93 23.09 o 11 4 0 1.44 -13.85 13.85 o 12 4 0 431.26 277.07 18.47 o 13 4 0 1193.95 1401.05 32.32 o 14 4 0 14.10 5.54 18.47 o 15 4 0 15.17 25.86 18.47 o 16 4 0 477.44 455.32 23.09 o 17 4 0 215.52 191.18 18.47 o 18 4 0 149.40 195.80 18.47 o 19 4 0 108.58 136.69 23.09 o 20 4 0 4637.19 4644.15 83.12 o 21 4 0 164.25 140.38 23.09 o 22 4 0 2.19 6.93 23.09 o 23 4 0 422.05 407.75 27.71 o 24 4 0 792.63 786.88 32.32 o 25 4 0 0.02 13.39 23.09 o 26 4 0 151.73 133.46 23.09 o 27 4 0 15.62 42.95 27.71 o 28 4 0 930.49 1009.92 46.18 o 29 4 0 14.00 42.02 23.09 o 30 4 0 795.80 717.61 36.94 o 31 4 0 7.96 -9.70 23.09 o 32 4 0 779.77 665.89 32.32 o 33 4 0 0.03 13.85 23.09 o 1 5 0 1196.72 1042.71 27.71 o 2 5 0 659.67 621.56 27.71 o 3 5 0 1336.44 1217.26 36.94 o 4 5 0 0.37 -2.31 18.47 o 5 5 0 104.16 192.56 18.47 o 6 5 0 4157.09 4095.09 73.89 o 7 5 0 29.26 19.39 18.47 o 8 5 0 263.50 286.31 23.09 o 9 5 0 658.30 522.74 23.09 o 10 5 0 95.24 150.08 18.47 o 11 5 0 36.30 77.12 13.85 o 12 5 0 270.46 338.49 18.47 o 13 5 0 19.68 16.62 13.85 o 14 5 0 1774.74 1736.30 41.56 o 15 5 0 44.77 50.80 18.47 o 16 5 0 7.54 -18.47 18.47 o 17 5 0 1299.78 1331.32 36.94 o 18 5 0 113.18 89.12 18.47 o 19 5 0 3181.44 3275.42 60.03 o 20 5 0 151.03 101.59 18.47 o 21 5 0 1173.78 1227.42 41.56 o 22 5 0 2.43 44.33 23.09 o 23 5 0 465.03 425.76 27.71 o 24 5 0 721.56 743.01 32.32 o 25 5 0 319.41 360.65 32.32 o 26 5 0 513.07 550.91 36.94 o 27 5 0 505.24 505.19 32.32 o 28 5 0 3.42 21.24 23.09 o 29 5 0 866.05 766.56 36.94 o 30 5 0 602.37 537.05 32.32 o 31 5 0 183.43 121.45 23.09 o 32 5 0 9.35 -15.24 27.71 o 0 6 0 545.06 450.24 36.94 o 1 6 0 105.90 81.27 18.47 o 2 6 0 1311.76 1229.27 36.94 o 3 6 0 576.14 656.19 32.32 o 4 6 0 638.94 686.21 27.71 o 5 6 0 29.14 49.87 23.09 o 6 6 0 2103.36 2534.26 55.41 o 7 6 0 677.49 674.20 27.71 o 8 6 0 20.66 30.02 23.09 o 9 6 0 16.88 31.86 23.09 o 10 6 0 4160.81 4649.23 78.50 o 11 6 0 448.03 437.31 23.09 o 12 6 0 431.80 422.53 27.71 o 13 6 0 143.67 149.16 18.47 o 14 6 0 105.72 149.62 18.47 o 15 6 0 3.72 0.92 9.24 o 16 6 0 793.68 867.23 36.94 o 17 6 0 382.60 436.38 27.71 o 18 6 0 2650.54 2626.16 55.41 o 19 6 0 242.15 230.43 23.09 o 20 6 0 331.74 364.35 27.71 o 21 6 0 272.68 307.09 23.09 o 22 6 0 90.17 120.06 23.09 o 23 6 0 63.79 56.34 18.47 o 24 6 0 1.09 31.40 23.09 o 25 6 0 473.11 386.51 27.71 o 26 6 0 61.15 75.27 23.09 o 27 6 0 223.96 181.02 27.71 o 28 6 0 14.01 42.48 23.09 o 29 6 0 233.62 259.06 32.32 o 30 6 0 44.81 47.56 27.71 o 31 6 0 1.41 43.87 23.09 o 1 7 0 210.95 210.57 23.09 o 2 7 0 441.42 474.71 27.71 o 3 7 0 400.92 350.03 27.71 o 4 7 0 9.14 -21.24 23.09 o 5 7 0 1043.35 913.87 36.94 o 6 7 0 1847.33 1709.06 46.18 o 7 7 0 36.63 75.27 23.09 o 8 7 0 322.67 357.88 32.32 o 9 7 0 418.12 482.10 27.71 o 10 7 0 175.00 181.48 27.71 o 11 7 0 114.76 94.67 18.47 o 12 7 0 44.44 18.01 23.09 o 13 7 0 164.80 151.00 23.09 o 14 7 0 37.31 40.64 18.47 o 15 7 0 429.48 353.73 23.09 o 16 7 0 13.29 23.09 23.09 o 17 7 0 1590.90 1596.84 46.18 o 18 7 0 23.09 46.64 23.09 o 19 7 0 2203.57 2172.69 55.41 o 20 7 0 686.17 739.78 32.32 o 21 7 0 0.49 -2.77 18.47 o 22 7 0 298.68 332.02 27.71 o 23 7 0 267.94 266.91 32.32 o 24 7 0 36.30 23.09 18.47 o 25 7 0 502.88 459.47 32.32 o 26 7 0 160.96 162.09 27.71 o 27 7 0 293.36 283.53 27.71 o 28 7 0 367.61 297.39 32.32 o 29 7 0 80.47 66.03 27.71 o 30 7 0 108.05 79.43 32.32 o 0 8 0 10874.77 10674.11 235.51 o 1 8 0 25.96 34.17 23.09 o 2 8 0 0.28 6.00 23.09 o 3 8 0 247.10 231.35 32.32 o 4 8 0 7104.24 6761.88 115.45 o 5 8 0 50.41 55.88 27.71 o 6 8 0 1075.13 1109.66 41.56 o 7 8 0 1376.26 1317.00 41.56 o 8 8 0 250.65 229.97 27.71 o 9 8 0 720.85 748.55 36.94 o 10 8 0 115.36 139.46 23.09 o 11 8 0 36.74 54.49 23.09 o 12 8 0 2241.07 2154.22 55.41 o 13 8 0 51.82 49.87 23.09 o 14 8 0 290.45 277.99 27.71 o 15 8 0 82.27 121.45 23.09 o 16 8 0 3372.35 3351.62 69.27 o 17 8 0 183.17 202.72 27.71 o 18 8 0 24.58 15.70 18.47 o 19 8 0 283.93 308.47 27.71 o 20 8 0 815.92 783.18 32.32 o 21 8 0 85.31 72.04 23.09 o 22 8 0 283.31 250.29 27.71 o 23 8 0 342.79 322.79 27.71 o 24 8 0 1274.19 1216.34 50.80 o 25 8 0 474.85 456.24 36.94 o 26 8 0 10.33 -23.09 23.09 o 27 8 0 361.53 312.63 36.94 o 28 8 0 416.81 346.34 36.94 o 1 9 0 6759.32 6962.30 120.06 o 2 9 0 569.47 596.62 32.32 o 3 9 0 4192.59 4323.21 83.12 o 4 9 0 51.86 68.34 27.71 o 5 9 0 1615.00 1689.20 64.65 o 6 9 0 44.11 70.19 27.71 o 7 9 0 3058.62 3088.40 78.50 o 8 9 0 43.18 72.96 27.71 o 9 9 0 1369.87 1298.07 46.18 o 10 9 0 984.50 907.86 41.56 o 11 9 0 526.51 567.99 36.94 o 12 9 0 611.27 635.41 41.56 o 13 9 0 1934.04 1859.60 55.41 o 14 9 0 101.74 132.53 18.47 o 15 9 0 17.00 31.40 18.47 o 16 9 0 26.65 46.18 18.47 o 17 9 0 593.56 505.19 27.71 o 18 9 0 12.63 6.93 18.47 o 19 9 0 1056.28 1015.92 41.56 o 20 9 0 1.36 -0.46 23.09 o 21 9 0 208.78 181.94 23.09 o 22 9 0 0.04 -6.93 23.09 o 23 9 0 453.94 454.86 27.71 o 24 9 0 36.09 85.43 27.71 o 25 9 0 245.97 225.35 32.32 o 26 9 0 520.78 676.97 46.18 o 0 10 0 492.00 515.35 78.50 o 1 10 0 296.03 345.41 41.56 o 2 10 0 2863.90 2851.97 83.12 o 3 10 0 345.32 306.62 36.94 o 4 10 0 1160.26 1117.51 50.80 o 5 10 0 690.19 663.58 41.56 o 6 10 0 28.93 -1.39 27.71 o 7 10 0 85.76 132.53 32.32 o 8 10 0 20.38 -5.54 27.71 o 9 10 0 486.33 465.94 32.32 o 10 10 0 4.30 1.39 27.71 o 11 10 0 295.59 339.41 32.32 o 12 10 0 217.72 266.91 32.32 o 13 10 0 0.02 8.77 27.71 o 14 10 0 39.47 46.18 23.09 o 15 10 0 443.32 462.24 32.32 o 16 10 0 407.49 399.44 27.71 o 17 10 0 44.35 41.56 18.47 o 18 10 0 51.48 70.19 23.09 o 19 10 0 10.25 21.70 23.09 o 20 10 0 140.60 146.85 23.09 o 21 10 0 0.41 20.78 23.09 o 22 10 0 286.21 352.80 32.32 o 23 10 0 0.03 -22.63 27.71 o 24 10 0 8.96 -0.46 32.32 o 1 11 0 12.32 39.71 41.56 o 2 11 0 724.38 743.93 55.41 o 3 11 0 268.21 282.61 55.41 o 4 11 0 1207.74 1193.71 64.65 o 5 11 0 1.92 33.71 36.94 o 6 11 0 1982.30 1909.93 73.89 o 7 11 0 469.98 425.76 27.71 o 8 11 0 11.36 18.01 27.71 o 9 11 0 53.91 56.34 23.09 o 10 11 0 121.92 162.09 27.71 o 11 11 0 0.29 28.17 23.09 o 12 11 0 124.38 143.61 27.71 o 13 11 0 94.53 56.80 27.71 o 14 11 0 113.95 181.02 27.71 o 15 11 0 298.15 291.38 32.32 o 16 11 0 7.90 -6.00 23.09 o 17 11 0 286.09 276.15 27.71 o 18 11 0 98.69 121.45 27.71 o 19 11 0 42.13 89.12 32.32 o 20 11 0 32.09 28.63 32.32 o 21 11 0 462.52 557.83 55.41 o 22 11 0 45.58 17.55 36.94 o 0 12 0 124.18 193.03 55.41 o 1 12 0 29.91 30.02 50.80 o 2 12 0 30.10 90.05 41.56 o 3 12 0 36.76 129.76 50.80 o 4 12 0 69.14 42.02 32.32 o 5 12 0 10.13 51.26 27.71 o 6 12 0 106.04 85.43 32.32 o 7 12 0 22.10 38.33 32.32 o 8 12 0 7.42 34.17 32.32 o 9 12 0 28.19 53.57 27.71 o 10 12 0 4.42 -27.71 27.71 o 11 12 0 106.97 84.04 27.71 o 12 12 0 433.41 415.60 32.32 o 13 12 0 0.85 -4.16 23.09 o 14 12 0 25.33 30.48 23.09 o 15 12 0 259.47 243.82 36.94 o 16 12 0 223.43 211.50 36.94 o 17 12 0 59.66 36.02 32.32 o 18 12 0 106.41 102.05 32.32 o 1 13 0 1224.87 1148.92 78.50 o 2 13 0 2.36 48.95 41.56 o 3 13 0 884.58 964.20 55.41 o 4 13 0 96.95 166.70 36.94 o 5 13 0 359.07 340.33 36.94 o 6 13 0 72.22 80.81 32.32 o 7 13 0 212.55 249.36 41.56 o 8 13 0 81.90 82.20 36.94 o 9 13 0 438.48 517.66 60.03 o 10 13 0 204.35 182.87 41.56 o 11 13 0 555.82 441.93 55.41 o 12 13 0 3.56 -3.69 50.80 o 13 13 0 1.18 9.70 55.41 o 14 13 0 402.21 513.50 78.50 o 0 14 0 265.62 288.15 152.39 o 1 14 0 35.77 75.73 73.89 o 2 14 0 42.86 -32.79 193.95 o 3 14 0 98.93 118.22 143.15 o 4 14 0 71.80 42.02 92.36 o 5 14 0 0.80 -14.32 101.59 o 6 14 0 15.83 -7.39 73.89 o -34 1 1 10.07 15.70 18.47 o -33 1 1 422.30 385.59 23.09 o -32 1 1 156.52 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190.63 159.32 13.85 o 9 1 1 190.36 173.17 13.85 o 10 1 1 1948.96 1801.41 32.32 o 11 1 1 8045.11 7815.67 96.97 o 12 1 1 7592.53 7744.56 96.97 o 13 1 1 1667.02 1721.99 32.32 o 14 1 1 1579.20 1425.98 27.71 o 15 1 1 3046.41 2864.44 46.18 o 16 1 1 105.09 139.46 13.85 o 17 1 1 1616.30 1685.04 32.32 o 18 1 1 1601.83 1506.33 32.32 o 19 1 1 771.78 762.86 27.71 o 20 1 1 97.33 101.13 13.85 o 21 1 1 340.41 389.74 23.09 o 22 1 1 719.41 745.32 27.71 o 23 1 1 1304.33 1412.13 36.94 o 24 1 1 45.02 41.10 13.85 o 25 1 1 227.80 281.69 23.09 o 26 1 1 581.96 587.39 23.09 o 27 1 1 499.72 479.33 27.71 o 28 1 1 12.07 8.77 18.47 o 29 1 1 52.20 80.81 23.09 o 30 1 1 34.52 42.02 18.47 o 31 1 1 1048.30 1038.55 36.94 o 32 1 1 93.25 116.37 23.09 o 33 1 1 220.15 171.32 27.71 o 34 1 1 76.12 114.98 41.56 o -34 2 1 8.09 37.87 23.09 o -33 2 1 601.86 603.55 32.32 o -32 2 1 276.33 261.37 23.09 o -31 2 1 2206.81 2034.61 55.41 o -30 2 1 392.27 386.97 23.09 o -29 2 1 841.90 885.24 36.94 o -28 2 1 1.56 2.31 18.47 o -27 2 1 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