#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2015258.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_2015258_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 101.111 _cell_angle_gamma 90.000 _cell_length_a 11.5299 _cell_length_b 8.0975 _cell_length_c 10.8937 _exptl_crystal_F_000 352.00 _reflns_d_resolution_high 0.8203 _[local]_cod_data_source_file hj3003Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'I in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 66.49 _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 3 0 0 537.40 514.52 7.19 o 4 0 0 1791.31 1638.99 21.69 o 5 0 0 48.69 41.32 0.89 o 6 0 0 0.28 -0.12 0.28 o 7 0 0 403.61 351.49 5.47 o 8 0 0 53.06 50.91 1.17 o 9 0 0 90.34 95.28 1.84 o 10 0 0 94.45 99.07 2.23 o 11 0 0 29.88 27.01 1.06 o 12 0 0 89.18 91.52 2.45 o 13 0 0 14.60 16.45 1.06 o 1 1 0 5.86 3.15 0.17 o 2 1 0 2302.51 2236.75 43.16 o 3 1 0 18.85 15.37 0.28 o 4 1 0 19.42 11.91 0.28 o 5 1 0 170.27 182.99 2.29 o 6 1 0 217.40 238.45 2.79 o 7 1 0 131.00 117.04 1.56 o 8 1 0 4.04 4.78 0.33 o 9 1 0 71.70 75.46 1.23 o 10 1 0 196.52 204.74 2.73 o 11 1 0 31.12 32.07 0.89 o 12 1 0 15.91 16.96 0.67 o 13 1 0 0.16 0.65 0.50 o 0 2 0 848.14 841.03 12.83 o 1 2 0 14.23 11.28 0.22 o 2 2 0 37.60 29.75 0.50 o 3 2 0 2636.91 2606.07 36.53 o 4 2 0 2187.93 2118.34 23.14 o 5 2 0 1051.62 1053.51 10.32 o 6 2 0 113.99 111.57 1.62 o 7 2 0 15.56 12.18 0.39 o 8 2 0 153.07 149.39 2.12 o 9 2 0 362.93 358.02 4.35 o 10 2 0 3.83 5.00 0.45 o 11 2 0 252.44 257.06 3.46 o 12 2 0 9.22 9.40 0.61 o 13 2 0 3.08 3.37 0.56 o 1 3 0 688.06 665.91 6.30 o 2 3 0 813.08 879.11 8.87 o 3 3 0 2009.22 2016.22 24.37 o 4 3 0 848.75 890.28 9.15 o 5 3 0 0.05 0.71 0.17 o 6 3 0 15.12 11.64 0.33 o 7 3 0 138.09 154.77 2.12 o 8 3 0 1.10 0.76 0.33 o 9 3 0 4.19 1.22 0.39 o 10 3 0 61.25 63.87 1.17 o 11 3 0 0.31 1.24 0.39 o 12 3 0 111.19 116.31 2.17 o 13 3 0 4.64 7.27 0.72 o 1 4 0 228.41 217.87 2.40 o 2 4 0 87.71 71.82 0.89 o 3 4 0 7.03 6.27 0.22 o 4 4 0 138.70 135.62 1.78 o 5 4 0 145.59 148.63 2.01 o 6 4 0 334.59 354.08 4.35 o 7 4 0 5.94 8.47 0.33 o 8 4 0 0.95 0.77 0.33 o 9 4 0 12.96 16.43 0.56 o 10 4 0 1.38 1.18 0.33 o 11 4 0 2.59 2.06 0.45 o 12 4 0 58.61 62.55 1.78 o 1 5 0 1.65 1.52 0.17 o 2 5 0 206.32 195.65 2.23 o 3 5 0 2.90 2.71 0.17 o 4 5 0 97.14 90.46 1.28 o 5 5 0 5.06 5.40 0.28 o 6 5 0 9.29 3.41 0.28 o 7 5 0 17.82 28.13 0.72 o 8 5 0 32.11 39.20 0.78 o 9 5 0 7.06 6.32 0.45 o 10 5 0 6.89 7.11 0.50 o 11 5 0 7.65 8.84 0.61 o 0 6 0 271.68 263.31 5.63 o 1 6 0 102.08 112.49 1.51 o 2 6 0 5.79 7.52 0.22 o 3 6 0 355.56 374.16 4.02 o 4 6 0 76.91 91.86 1.23 o 5 6 0 87.03 82.82 1.28 o 6 6 0 27.20 25.06 0.56 o 7 6 0 55.88 45.60 0.89 o 8 6 0 5.79 7.14 0.39 o 9 6 0 93.04 87.40 1.73 o 10 6 0 0.03 0.04 0.39 o 1 7 0 153.81 148.74 2.06 o 2 7 0 17.45 18.31 0.39 o 3 7 0 0.10 0.25 0.33 o 4 7 0 6.98 9.16 0.56 o 5 7 0 163.24 162.54 3.01 o 6 7 0 12.09 11.53 0.67 o 7 7 0 5.51 4.43 0.22 o 8 7 0 1.54 2.33 0.33 o 9 7 0 11.78 16.86 1.06 o 0 8 0 70.67 62.88 1.45 o 1 8 0 96.82 94.69 1.56 o 2 8 0 52.31 47.11 1.23 o 3 8 0 13.48 16.19 0.67 o 4 8 0 6.69 4.19 0.45 o 5 8 0 50.13 44.60 1.28 o 6 8 0 5.81 7.44 0.67 o 7 8 0 16.45 17.68 0.95 o 8 8 0 4.19 6.03 0.84 o 1 9 0 313.02 355.04 7.14 o 2 9 0 24.80 19.90 0.89 o 3 9 0 10.75 10.36 0.61 o 4 9 0 15.06 11.01 0.78 o 5 9 0 26.58 26.39 1.17 o -13 1 1 0.26 0.40 0.45 o -12 1 1 319.45 322.15 4.24 o -11 1 1 13.26 11.81 0.50 o -10 1 1 99.19 85.28 1.28 o -9 1 1 1.65 1.41 0.33 o -8 1 1 373.70 379.82 4.18 o -7 1 1 86.68 88.77 1.28 o -6 1 1 13.06 18.26 0.45 o -5 1 1 1255.70 1259.75 11.88 o -4 1 1 3467.03 3413.18 38.59 o -3 1 1 949.21 872.93 8.76 o -2 1 1 34.54 33.81 0.45 o 0 1 1 650.38 627.80 8.92 o 2 1 1 12.88 15.74 0.33 o 3 1 1 402.23 381.31 4.52 o 4 1 1 58.16 52.52 0.89 o 5 1 1 10.97 11.11 0.33 o 6 1 1 75.07 69.91 1.17 o 7 1 1 0.02 0.50 0.33 o 8 1 1 460.03 489.11 5.97 o 9 1 1 272.48 276.42 3.85 o 10 1 1 80.80 90.77 1.56 o 11 1 1 174.83 187.66 2.96 o 12 1 1 112.50 119.11 2.23 o 13 1 1 0.60 0.24 0.50 o -13 2 1 26.76 27.59 1.00 o -12 2 1 19.93 20.87 0.72 o -11 2 1 171.83 175.91 2.51 o -10 2 1 10.82 8.63 0.50 o -9 2 1 1.46 2.68 0.22 o -8 2 1 0.23 0.46 0.28 o -7 2 1 3.02 2.43 0.28 o -6 2 1 24.51 25.45 0.50 o -5 2 1 177.22 141.12 1.67 o -4 2 1 21.30 23.75 0.39 o -3 2 1 248.52 299.23 3.35 o -2 2 1 210.76 205.38 2.17 o 0 2 1 83.22 74.21 1.06 o 1 2 1 24.02 31.30 0.50 o 2 2 1 1416.72 1311.78 13.05 o 3 2 1 1765.97 1759.88 18.18 o 4 2 1 346.11 335.38 3.96 o 5 2 1 1148.19 1287.52 13.44 o 6 2 1 71.01 79.63 1.23 o 7 2 1 62.01 64.92 1.12 o 8 2 1 35.21 35.91 0.84 o 9 2 1 112.68 107.87 1.78 o 10 2 1 1.76 4.54 0.50 o 11 2 1 49.74 49.82 1.17 o 12 2 1 0.02 0.38 0.45 o 13 2 1 10.03 8.37 0.67 o -13 3 1 100.97 98.90 2.29 o -12 3 1 23.21 23.73 0.72 o -11 3 1 16.36 16.03 0.61 o -10 3 1 79.07 70.83 1.28 o -9 3 1 49.40 45.99 0.89 o -8 3 1 43.46 47.21 0.78 o -7 3 1 226.56 228.79 2.51 o -6 3 1 38.92 28.32 0.50 o -5 3 1 30.89 34.93 0.61 o -4 3 1 74.85 86.73 1.17 o -3 3 1 174.73 190.03 2.06 o -2 3 1 19.27 17.23 0.50 o -1 3 1 1377.31 1439.34 18.57 o 0 3 1 0.19 0.79 0.11 o 1 3 1 536.05 543.03 6.30 o 2 3 1 5.81 8.82 0.22 o 3 3 1 1.49 4.54 0.22 o 4 3 1 21.64 25.14 0.50 o 5 3 1 37.75 45.62 0.72 o 6 3 1 80.57 73.09 1.12 o 7 3 1 84.18 88.51 1.39 o 8 3 1 1.95 1.54 0.33 o 9 3 1 2.34 3.78 0.45 o 10 3 1 13.18 10.21 0.56 o 11 3 1 72.11 72.35 1.62 o 12 3 1 21.30 24.70 0.95 o -12 4 1 31.49 27.30 0.95 o -11 4 1 25.03 27.44 0.78 o -10 4 1 62.99 63.65 1.28 o -9 4 1 80.05 84.46 1.45 o -8 4 1 71.21 47.37 0.84 o -7 4 1 1.83 1.84 0.28 o -6 4 1 6.59 5.35 0.28 o -5 4 1 204.50 224.83 2.79 o -4 4 1 63.55 70.66 0.95 o -3 4 1 255.01 269.62 3.79 o -2 4 1 66.52 66.95 1.17 o -1 4 1 665.56 650.18 6.80 o 0 4 1 412.42 420.98 4.68 o 1 4 1 0.02 -0.08 0.17 o 2 4 1 72.55 69.06 0.95 o 3 4 1 222.61 235.47 2.79 o 4 4 1 26.80 31.54 0.61 o 5 4 1 49.51 48.83 0.84 o 6 4 1 52.10 56.22 0.95 o 7 4 1 3.41 6.73 0.45 o 8 4 1 0.46 2.67 0.39 o 9 4 1 9.44 12.92 0.50 o 10 4 1 3.00 5.53 0.45 o 11 4 1 0.02 0.27 0.39 o 12 4 1 0.46 0.54 0.61 o -12 5 1 0.16 0.21 0.61 o -11 5 1 1.49 2.16 0.50 o -10 5 1 49.31 55.55 1.12 o -9 5 1 25.35 23.46 0.56 o -8 5 1 208.85 199.68 3.01 o -7 5 1 0.57 0.78 0.28 o -6 5 1 54.36 43.59 0.72 o -5 5 1 5.19 8.28 0.28 o -4 5 1 36.47 35.42 0.84 o -3 5 1 10.28 8.96 0.45 o -2 5 1 504.96 505.96 6.64 o -1 5 1 164.54 163.75 1.95 o 0 5 1 5.06 3.17 0.22 o 1 5 1 170.95 180.05 2.23 o 2 5 1 770.97 838.46 8.98 o 3 5 1 140.13 139.37 1.73 o 4 5 1 313.21 318.74 4.02 o 5 5 1 0.24 0.07 0.28 o 6 5 1 77.20 61.84 1.12 o 7 5 1 28.32 36.64 0.78 o 8 5 1 34.10 29.92 0.89 o 9 5 1 15.79 18.08 0.78 o 10 5 1 12.52 14.80 0.72 o 11 5 1 1.80 1.62 0.56 o -11 6 1 50.44 52.41 2.45 o -10 6 1 32.48 31.99 1.06 o -9 6 1 7.20 10.38 0.45 o -8 6 1 0.06 0.18 0.28 o -7 6 1 1.71 0.84 0.22 o -6 6 1 31.30 29.83 0.89 o -5 6 1 96.79 90.42 1.67 o -4 6 1 0.11 0.72 0.39 o -3 6 1 0.53 0.01 0.39 o -2 6 1 25.61 23.34 0.78 o -1 6 1 6.69 5.25 0.17 o 0 6 1 69.69 70.78 1.00 o 1 6 1 94.25 67.78 1.12 o 2 6 1 17.63 14.77 0.39 o 3 6 1 28.19 22.69 0.45 o 4 6 1 9.85 10.73 0.45 o 5 6 1 52.21 49.96 1.00 o 6 6 1 12.55 12.80 0.50 o 7 6 1 31.99 34.22 0.89 o 8 6 1 0.07 0.61 0.33 o 9 6 1 1.31 1.42 0.50 o 10 6 1 10.06 6.67 0.67 o -9 7 1 10.45 9.74 0.89 o -8 7 1 1.49 0.40 0.50 o -7 7 1 11.41 12.97 0.78 o -6 7 1 48.15 50.73 1.28 o -5 7 1 1.65 2.94 0.45 o -4 7 1 13.25 14.12 0.61 o -3 7 1 424.01 447.76 6.58 o -2 7 1 169.33 179.83 2.79 o -1 7 1 198.48 193.88 3.23 o 0 7 1 0.02 0.21 0.28 o 1 7 1 115.08 78.76 1.23 o 2 7 1 60.63 66.06 1.00 o 3 7 1 159.33 155.63 2.01 o 4 7 1 2.26 2.46 0.22 o 5 7 1 0.01 0.37 0.22 o 6 7 1 25.52 29.94 0.72 o 7 7 1 0.52 0.14 0.33 o 8 7 1 7.57 8.54 0.50 o 9 7 1 18.35 18.58 1.17 o -8 8 1 0.40 0.89 0.61 o -7 8 1 16.30 15.53 0.95 o -6 8 1 83.16 80.31 2.06 o -5 8 1 91.62 88.50 1.95 o -4 8 1 24.62 26.23 0.84 o -3 8 1 96.45 89.33 1.78 o -2 8 1 124.11 123.30 2.17 o -1 8 1 26.04 30.09 0.84 o 0 8 1 118.02 124.22 1.84 o 1 8 1 2.58 1.93 0.22 o 2 8 1 17.49 16.17 0.39 o 3 8 1 18.16 19.89 0.45 o 4 8 1 12.81 13.43 0.67 o 5 8 1 0.27 0.92 0.50 o 6 8 1 24.91 29.32 1.23 o 7 8 1 33.86 33.92 1.45 o -5 9 1 30.42 34.72 1.28 o -4 9 1 6.68 9.72 0.78 o -3 9 1 1.35 1.23 0.56 o -2 9 1 14.29 15.39 0.72 o -1 9 1 6.37 6.74 0.56 o 0 9 1 106.37 103.22 2.29 o 1 9 1 10.81 10.99 0.33 o 2 9 1 93.52 91.53 2.17 o 3 9 1 71.05 73.52 1.84 o 4 9 1 28.93 24.12 1.06 o 5 9 1 4.14 3.93 0.67 o -14 0 2 15.57 15.95 1.73 o -13 0 2 39.37 35.71 1.34 o -12 0 2 123.31 127.62 2.90 o -11 0 2 62.42 57.51 1.62 o -10 0 2 0.77 1.04 0.50 o -9 0 2 324.44 367.71 5.80 o -8 0 2 292.27 303.08 4.96 o -7 0 2 6.08 5.44 0.45 o -6 0 2 142.61 107.82 2.01 o -5 0 2 395.02 387.20 5.52 o -4 0 2 1367.38 1277.31 15.17 o -3 0 2 641.93 539.57 6.80 o -2 0 2 1402.93 1360.82 15.84 o -1 0 2 15.66 18.10 0.39 o 0 0 2 4420.77 4168.37 136.46 o 1 0 2 996.12 881.89 13.94 o 2 0 2 506.75 469.85 8.59 o 3 0 2 3581.85 3328.14 66.47 o 4 0 2 2209.38 2331.58 39.71 o 5 0 2 558.73 546.76 9.03 o 6 0 2 76.70 74.55 1.67 o 7 0 2 869.62 870.95 13.89 o 8 0 2 1556.35 1569.82 24.93 o 9 0 2 112.57 122.91 2.68 o 10 0 2 503.08 555.74 10.76 o 11 0 2 253.34 264.74 5.74 o 12 0 2 57.66 49.50 1.95 o 13 0 2 49.45 48.31 2.40 o -13 1 2 22.77 22.42 0.84 o -12 1 2 5.26 5.40 0.39 o -11 1 2 75.57 84.45 1.34 o -10 1 2 44.90 40.80 0.84 o -9 1 2 83.75 86.73 1.39 o -8 1 2 0.10 0.85 0.33 o -7 1 2 10.31 11.79 0.39 o -6 1 2 13.34 17.05 0.45 o -5 1 2 30.48 33.31 0.56 o -4 1 2 3.18 8.04 0.28 o -3 1 2 640.28 603.62 5.63 o -1 1 2 5.39 4.57 0.17 o 0 1 2 2240.44 2086.83 26.27 o 1 1 2 36.70 33.06 0.50 o 2 1 2 227.69 208.01 2.62 o 3 1 2 1062.33 959.17 10.54 o 4 1 2 0.01 2.46 0.28 o 5 1 2 0.03 -0.07 0.17 o 6 1 2 220.68 225.70 2.84 o 7 1 2 0.45 0.16 0.39 o 8 1 2 33.97 34.28 0.84 o 9 1 2 83.17 84.93 1.62 o 10 1 2 2.18 3.26 0.45 o 11 1 2 21.23 21.73 0.72 o 12 1 2 22.67 24.22 0.84 o 13 1 2 6.39 9.03 0.95 o -13 2 2 58.66 60.02 1.45 o -12 2 2 4.13 3.79 0.33 o -11 2 2 358.38 366.28 4.63 o -10 2 2 11.12 11.26 0.50 o -9 2 2 118.42 105.49 1.62 o -8 2 2 0.81 0.45 0.28 o -7 2 2 0.57 0.79 0.28 o -6 2 2 210.49 206.92 2.40 o -5 2 2 1081.06 1072.88 10.32 o -4 2 2 166.22 149.77 1.78 o -3 2 2 8.95 9.42 0.22 o -2 2 2 11.73 13.58 0.22 o -1 2 2 3258.49 3352.96 64.30 o 0 2 2 2108.47 2012.10 22.53 o 1 2 2 21.17 30.44 0.50 o 2 2 2 125.29 117.98 1.45 o 3 2 2 120.16 109.62 1.34 o 4 2 2 304.15 305.12 3.85 o 5 2 2 256.61 251.78 3.18 o 6 2 2 0.09 0.19 0.28 o 7 2 2 358.52 380.75 4.96 o 8 2 2 3.81 5.65 0.45 o 9 2 2 433.03 457.44 6.19 o 10 2 2 20.43 21.38 0.67 o 11 2 2 23.79 27.02 0.84 o 12 2 2 1.35 1.83 0.61 o -13 3 2 202.12 204.15 4.13 o -12 3 2 35.85 38.19 0.95 o -11 3 2 70.42 74.11 1.45 o -10 3 2 12.78 13.55 0.50 o -9 3 2 202.10 189.06 2.40 o -8 3 2 0.16 0.25 0.28 o -7 3 2 4.18 2.92 0.28 o -6 3 2 475.68 506.18 5.24 o -5 3 2 248.94 235.69 2.62 o -3 3 2 3.41 3.74 0.17 o -2 3 2 229.39 268.28 3.74 o -1 3 2 3.59 3.16 0.17 o 0 3 2 1.87 1.92 0.17 o 1 3 2 46.61 40.29 0.61 o 2 3 2 41.94 48.32 0.72 o 3 3 2 222.94 238.24 2.84 o 4 3 2 506.52 523.65 6.02 o 5 3 2 16.71 14.66 0.50 o 6 3 2 42.22 53.08 0.95 o 7 3 2 376.26 366.85 4.80 o 8 3 2 46.56 45.26 0.95 o 9 3 2 35.91 32.69 0.89 o 10 3 2 0.27 0.34 0.39 o 11 3 2 178.04 190.08 3.12 o 12 3 2 18.63 18.31 0.84 o -12 4 2 107.53 105.97 2.12 o -11 4 2 9.70 9.02 0.50 o -10 4 2 43.84 41.74 0.78 o -9 4 2 17.74 20.31 0.50 o -8 4 2 63.27 58.21 0.89 o -7 4 2 0.07 0.73 0.22 o -6 4 2 307.04 315.98 3.46 o -5 4 2 5.21 4.93 0.22 o -4 4 2 327.33 357.66 4.57 o -3 4 2 41.59 42.14 0.89 o -2 4 2 597.50 636.06 7.86 o -1 4 2 90.26 82.39 1.00 o 0 4 2 366.09 349.55 3.79 o 1 4 2 275.07 301.56 3.40 o 2 4 2 420.12 456.15 4.91 o 3 4 2 0.75 0.33 0.22 o 4 4 2 103.46 112.61 1.62 o 5 4 2 181.21 186.24 2.68 o 6 4 2 172.51 194.08 2.90 o 7 4 2 0.07 0.32 0.39 o 8 4 2 0.37 0.65 0.39 o 9 4 2 6.77 8.91 0.61 o 10 4 2 52.94 48.92 1.34 o 11 4 2 5.01 4.66 0.56 o 12 4 2 50.64 47.01 1.73 o -12 5 2 13.22 14.97 1.17 o -11 5 2 15.06 14.37 0.61 o -10 5 2 11.69 15.12 0.45 o -9 5 2 111.86 100.02 1.51 o -8 5 2 128.61 145.28 1.95 o -7 5 2 31.38 26.84 0.56 o -6 5 2 0.76 1.95 0.22 o -5 5 2 168.31 176.20 2.68 o -4 5 2 60.39 58.67 1.12 o -3 5 2 2.49 3.83 0.45 o -2 5 2 39.75 37.05 0.78 o -1 5 2 10.27 7.98 0.22 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