#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2103703.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_2103703_Fobs loop_ _publ_author_name 'Ohhara, Takashi' 'Uekusa, Hidehiro' 'Ohashi, Yuji' 'Tanaka, Ichiro' 'Kumazawa, Shintaro' 'Niimura, Nobuo' _publ_section_title ; Direct observation of deuterium migration in crystalline-state reaction by single-crystal neutron diffraction. III. Photoracemization of 1-cyanoethyl cobaloxime complexes ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 551 _journal_page_last 559 _journal_volume 57 _journal_year 2001 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _exptl_crystal_F_000 108.00 _[local]_cod_data_source_file bs00162-neutronsup4.hkl _[local]_cod_data_source_block 2-neutron #BEGIN Tags that were not found in dictionaries: _shelx_title ' D-(R)-alpha-pyridine-cobaloxime irradiated (Neutron)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 20.24 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 4 -13 0 7.64 11.33 .56 o 0 -12 0 9.50 10.35 .72 o 1 -12 0 4.12 3.68 .32 o 3 -12 0 8.60 14.44 1.26 o 4 -12 0 14.85 23.27 .86 o 2 -11 0 25.37 33.18 .82 o 4 -11 0 2.79 2.43 .36 o 9 -11 0 3.73 3.18 .42 o 11 -11 0 8.94 8.66 .40 o 0 -10 0 94.80 138.23 1.93 o 1 -10 0 12.92 13.26 .57 o 3 -10 0 7.51 8.37 .64 o 6 -10 0 4.95 7.34 .62 o 8 -10 0 6.24 4.03 .33 o 9 -10 0 17.88 33.97 5.06 o 15 -10 0 2.65 1.77 .19 o 1 -9 0 5.17 8.58 .92 o 2 -9 0 22.96 29.43 3.66 o 3 -9 0 10.40 7.72 .89 o 7 -9 0 22.30 33.69 2.38 o 9 -9 0 15.17 21.87 .91 o 10 -9 0 3.11 2.31 .27 o 1 -8 0 22.68 28.58 .95 o 2 -8 0 3.23 3.15 .33 o 5 -8 0 5.89 6.30 .77 o 6 -8 0 12.23 28.43 .72 o 7 -8 0 44.91 61.98 1.57 o 8 -8 0 2.89 1.53 .28 o 9 -8 0 2.84 1.86 .33 o 11 -8 0 22.07 29.83 1.18 o 14 -8 0 1.94 1.58 .22 o 1 -7 0 32.67 41.66 3.78 o 2 -7 0 7.50 5.41 .86 o 6 -7 0 92.04 165.07 1.59 o 8 -7 0 22.36 24.64 .87 o 9 -7 0 6.80 11.10 .68 o 10 -7 0 6.21 6.25 .56 o 11 -7 0 6.66 6.98 2.70 o 12 -7 0 10.88 10.92 2.26 o 1 -6 0 44.81 39.25 2.17 o 2 -6 0 17.92 15.34 .86 o 4 -6 0 125.57 178.53 3.92 o 5 -6 0 25.57 35.57 .64 o 6 -6 0 145.17 203.93 8.72 o 7 -6 0 6.72 5.69 .87 o 8 -6 0 4.32 3.90 .29 o 9 -6 0 2.73 1.35 .20 o 15 -6 0 4.81 4.10 .53 o 2 -5 0 25.00 15.30 .79 o 3 -5 0 115.81 126.03 1.32 o 4 -5 0 87.32 116.38 8.40 o 5 -5 0 111.39 141.50 1.08 o 6 -5 0 11.10 19.15 .83 o 7 -5 0 2.51 1.21 .21 o 9 -5 0 3.86 4.23 .36 o 11 -5 0 8.09 3.87 .95 o 14 -5 0 4.44 3.49 .44 o 15 -5 0 1.33 1.25 .28 o 0 -4 0 95.44 96.02 2.90 o 1 -4 0 31.89 41.22 1.50 o 2 -4 0 14.17 14.13 1.05 o 3 -4 0 203.90 280.21 3.41 o 4 -4 0 75.81 84.82 3.26 o 5 -4 0 142.59 190.47 4.66 o 6 -4 0 14.30 9.01 .43 o 7 -4 0 9.48 6.78 1.80 o 9 -4 0 18.57 18.00 .79 o 11 -4 0 4.11 4.23 .41 o 13 -4 0 5.53 6.14 .57 o 14 -4 0 26.17 54.10 5.80 o 1 -3 0 72.09 91.42 1.68 o 2 -3 0 2.88 2.60 1.33 o 3 -3 0 311.49 338.57 4.58 o 4 -3 0 53.93 44.05 1.25 o 5 -3 0 13.61 19.67 1.17 o 6 -3 0 10.67 8.66 1.56 o 7 -3 0 80.23 50.90 2.57 o 8 -3 0 12.63 11.51 1.39 o 9 -3 0 9.06 7.17 .56 o 10 -3 0 3.84 4.40 .33 o 11 -3 0 5.03 2.80 .44 o 12 -3 0 12.18 17.65 .89 o 13 -3 0 7.59 10.24 .69 o 14 -3 0 8.33 6.66 .56 o 15 -3 0 2.29 3.70 2.10 o 0 -2 0 134.14 139.77 2.48 o 1 -2 0 91.06 93.74 2.88 o 2 -2 0 11.90 11.76 1.00 o 3 -2 0 155.77 128.73 2.99 o 4 -2 0 35.50 30.15 1.64 o 5 -2 0 11.83 13.00 1.05 o 7 -2 0 17.10 19.20 1.59 o 8 -2 0 17.30 20.59 2.13 o 9 -2 0 50.33 80.65 6.44 o 10 -2 0 43.93 70.09 4.08 o 11 -2 0 9.60 14.05 1.26 o 12 -2 0 28.26 30.04 1.15 o 16 -2 0 3.75 6.10 1.45 o 1 -1 0 93.39 88.90 2.11 o 2 -1 0 2.17 3.35 .23 o 6 -1 0 40.21 47.61 3.32 o 7 -1 0 21.39 30.76 3.52 o 8 -1 0 .35 .13 .09 o 9 -1 0 42.64 44.42 9.32 o 10 -1 0 134.06 213.61 2.47 o 17 -1 0 9.11 13.04 .64 o 18 -1 0 3.66 3.57 .37 o 2 0 0 351.26 327.93 14.83 o 3 0 0 2.60 1.82 .31 o 4 0 0 296.88 308.98 6.62 o 6 0 0 4.47 6.85 .74 o 7 0 0 .17 .09 .08 o 9 0 0 6.95 8.31 .57 o 17 0 0 1.56 7.12 .94 o 18 0 0 2.00 2.39 .33 o 17 1 0 9.11 9.98 .57 o -1 -13 1 5.03 3.55 .48 o 3 -13 1 23.33 22.13 .79 o 4 -13 1 6.47 4.15 .52 o -4 -12 1 9.00 14.54 .63 o -2 -12 1 9.40 7.49 .53 o 2 -12 1 17.88 16.92 .65 o 5 -12 1 9.08 8.06 .48 o 7 -12 1 5.00 4.36 .56 o 8 -12 1 3.81 1.83 .37 o -9 -11 1 2.23 1.97 .32 o -5 -11 1 3.85 3.89 .47 o -4 -11 1 3.62 2.83 .35 o -2 -11 1 8.34 7.51 1.11 o 2 -11 1 17.31 16.54 .62 o 3 -11 1 14.89 12.56 .56 o 4 -11 1 9.47 8.54 .63 o 9 -11 1 5.31 5.26 .37 o 10 -11 1 11.54 12.60 .46 o 11 -11 1 2.71 2.71 .25 o -11 -10 1 .97 .89 .12 o -8 -10 1 10.21 10.09 .32 o -3 -10 1 21.31 31.44 .81 o -1 -10 1 9.41 16.53 1.00 o 1 -10 1 14.04 10.47 .70 o 3 -10 1 15.20 17.32 .91 o 5 -10 1 9.38 13.00 .80 o 6 -10 1 30.41 41.70 1.25 o 8 -10 1 1.76 1.94 .32 o 9 -10 1 37.55 76.81 15.98 o 11 -10 1 22.67 21.20 .49 o -11 -9 1 3.79 1.22 .42 o -10 -9 1 3.47 2.57 .22 o -9 -9 1 10.14 12.30 2.82 o -8 -9 1 5.66 3.53 .48 o -5 -9 1 30.43 56.63 1.64 o -2 -9 1 29.48 36.13 1.43 o -1 -9 1 116.75 227.23 13.98 o 1 -9 1 48.10 89.20 4.88 o 6 -9 1 2.22 1.83 .18 o 7 -9 1 3.02 1.33 .18 o 8 -9 1 7.05 6.92 .52 o 9 -9 1 20.52 23.05 .95 o 10 -9 1 20.23 16.05 2.09 o 11 -9 1 1.11 1.40 .17 o 14 -9 1 4.60 4.66 .32 o -12 -8 1 8.29 7.86 .74 o -10 -8 1 22.42 29.73 1.10 o -7 -8 1 7.24 5.50 .79 o -6 -8 1 11.49 19.10 .61 o -5 -8 1 8.26 12.94 1.03 o -4 -8 1 27.64 37.58 1.60 o -2 -8 1 17.30 28.00 .99 o -1 -8 1 43.40 57.52 4.79 o 1 -8 1 7.22 6.71 .73 o 3 -8 1 34.38 38.80 2.59 o 6 -8 1 11.13 17.55 .62 o 7 -8 1 6.45 12.20 .78 o 8 -8 1 27.39 19.31 .82 o 10 -8 1 4.48 3.41 .42 o 13 -8 1 4.79 6.21 .55 o 14 -8 1 5.37 4.05 .33 o -12 -7 1 3.00 3.16 .40 o -11 -7 1 3.02 13.01 1.68 o -7 -7 1 18.40 21.64 .65 o -5 -7 1 16.79 19.25 1.48 o -4 -7 1 4.24 7.57 .29 o -3 -7 1 5.53 2.61 .45 o -2 -7 1 49.20 62.76 4.13 o -1 -7 1 187.41 257.74 11.15 o 0 -7 1 18.77 20.19 2.30 o 3 -7 1 37.78 53.14 1.64 o 4 -7 1 18.09 16.33 4.58 o 5 -7 1 1.62 1.52 .19 o 6 -7 1 81.90 99.98 6.47 o 7 -7 1 29.06 30.02 1.33 o 8 -7 1 89.52 95.41 1.49 o 9 -7 1 29.36 43.35 1.14 o 11 -7 1 3.85 3.58 .62 o 13 -7 1 2.55 2.33 .32 o -11 -6 1 12.54 8.63 1.99 o -8 -6 1 .84 1.45 .21 o -7 -6 1 18.89 16.45 1.30 o -6 -6 1 2.82 2.82 .27 o -5 -6 1 10.00 27.46 1.47 o -4 -6 1 10.24 15.06 .42 o -2 -6 1 5.47 2.99 .78 o 1 -6 1 4.74 2.77 .41 o 3 -6 1 5.70 6.31 .29 o 4 -6 1 2.41 2.64 .43 o 5 -6 1 8.43 6.24 .23 o 6 -6 1 22.93 30.41 2.18 o 7 -6 1 26.79 27.56 2.06 o 8 -6 1 .56 .86 .15 o 9 -6 1 7.17 8.62 .50 o 10 -6 1 12.13 19.38 1.39 o 11 -6 1 22.16 44.31 5.07 o 12 -6 1 1.71 .87 .22 o 14 -6 1 3.89 2.32 .38 o 15 -6 1 6.87 8.89 .74 o -14 -5 1 6.18 4.99 .57 o -13 -5 1 8.69 9.87 2.81 o -11 -5 1 2.03 1.42 .25 o -9 -5 1 2.80 3.71 1.08 o -8 -5 1 12.37 11.54 1.75 o -7 -5 1 29.67 34.69 .92 o -6 -5 1 9.96 10.52 1.08 o -5 -5 1 1.34 1.03 .15 o -4 -5 1 195.56 241.27 11.53 o -3 -5 1 100.62 94.44 3.15 o -2 -5 1 4.13 2.15 .34 o -1 -5 1 22.24 20.02 3.51 o 0 -5 1 67.10 87.00 12.39 o 1 -5 1 11.42 10.51 .64 o 4 -5 1 20.01 14.60 .63 o 5 -5 1 46.28 50.80 2.17 o 6 -5 1 105.99 135.19 2.71 o 7 -5 1 17.30 20.08 1.08 o 8 -5 1 3.52 1.77 .25 o 9 -5 1 20.30 25.82 1.72 o 10 -5 1 18.19 19.35 .72 o 11 -5 1 27.13 26.22 5.08 o 15 -5 1 7.27 11.63 .80 o -15 -4 1 7.13 4.22 .31 o -14 -4 1 2.96 14.18 .85 o -11 -4 1 6.96 5.62 .49 o -10 -4 1 15.72 14.87 .57 o -9 -4 1 21.31 11.74 1.56 o -8 -4 1 28.15 36.93 1.00 o -7 -4 1 29.74 48.00 1.77 o -6 -4 1 135.00 132.15 3.21 o -5 -4 1 25.19 22.98 .52 o -4 -4 1 57.76 63.18 3.99 o -3 -4 1 8.92 12.57 3.95 o -2 -4 1 61.05 63.92 2.19 o 3 -4 1 71.07 102.22 3.07 o 4 -4 1 12.88 13.25 6.43 o 5 -4 1 206.52 235.45 2.37 o 6 -4 1 40.19 56.14 1.40 o 7 -4 1 10.60 5.55 .56 o 8 -4 1 27.22 23.52 1.97 o 11 -4 1 9.93 5.01 .85 o 12 -4 1 7.41 5.37 1.00 o 13 -4 1 2.71 1.80 .31 o 16 -4 1 2.19 3.22 .34 o 17 -4 1 4.47 5.38 .46 o -16 -3 1 2.68 3.60 .37 o -14 -3 1 7.37 8.54 .66 o -11 -3 1 .63 .37 .15 o -10 -3 1 11.22 8.98 .77 o -9 -3 1 9.39 11.82 1.53 o -8 -3 1 9.44 6.97 1.37 o -7 -3 1 31.42 44.94 1.13 o -5 -3 1 23.79 21.21 1.24 o -4 -3 1 98.59 115.24 3.03 o -3 -3 1 17.26 10.39 1.47 o -2 -3 1 3.30 1.42 .24 o -1 -3 1 152.24 177.37 2.62 o 0 -3 1 84.92 100.11 3.32 o 1 -3 1 24.25 16.01 1.11 o 2 -3 1 12.28 10.67 .51 o 3 -3 1 168.99 169.19 8.42 o 4 -3 1 6.98 6.34 .61 o 5 -3 1 108.73 124.16 8.66 o 6 -3 1 5.13 4.28 .28 o 7 -3 1 13.13 7.53 .85 o 8 -3 1 6.38 3.99 .30 o 9 -3 1 12.53 9.38 .54 o 11 -3 1 6.89 5.33 .58 o 13 -3 1 4.52 3.08 .38 o 14 -3 1 11.33 9.90 .66 o 15 -3 1 4.72 3.71 .37 o 18 -3 1 3.43 5.75 .46 o -18 -2 1 1.65 1.39 .24 o -16 -2 1 6.58 6.92 .72 o -11 -2 1 14.67 14.89 2.82 o -10 -2 1 7.07 5.75 .72 o -8 -2 1 5.48 4.70 1.55 o -7 -2 1 39.78 48.84 1.28 o -6 -2 1 38.84 54.15 2.73 o -5 -2 1 27.27 30.02 2.82 o -4 -2 1 16.80 18.29 1.63 o -3 -2 1 12.45 6.53 .83 o -2 -2 1 50.95 53.34 1.73 o -1 -2 1 21.68 23.33 1.46 o 0 -2 1 5.81 3.18 .30 o 1 -2 1 86.13 73.13 2.13 o 2 -2 1 43.02 41.37 1.95 o 3 -2 1 60.01 57.50 1.69 o 5 -2 1 46.12 45.99 1.54 o 6 -2 1 1.99 2.76 .30 o 7 -2 1 1.76 2.10 .22 o 8 -2 1 2.23 1.27 .23 o 9 -2 1 6.14 5.09 .38 o 12 -2 1 54.18 75.73 10.14 o 13 -2 1 1.68 1.33 .15 o 14 -2 1 3.87 1.64 .28 o 19 -2 1 .54 3.33 .40 o -17 -1 1 4.28 6.89 1.31 o -14 -1 1 2.06 2.08 .26 o -11 -1 1 22.46 19.13 .94 o -10 -1 1 28.14 33.02 1.05 o -9 -1 1 4.65 11.33 4.43 o -8 -1 1 6.22 2.89 .36 o -7 -1 1 12.29 17.77 2.19 o -6 -1 1 3.58 1.65 .26 o -5 -1 1 28.40 23.00 3.24 o -4 -1 1 213.69 206.04 1.89 o -3 -1 1 95.62 87.37 2.23 o -2 -1 1 2.66 2.90 .31 o -1 -1 1 183.45 180.89 4.55 o 0 -1 1 409.77 432.27 11.34 o 1 -1 1 222.23 230.10 7.87 o 2 -1 1 88.72 78.38 2.05 o 3 -1 1 6.50 4.20 .44 o 6 -1 1 52.01 62.54 .85 o 7 -1 1 8.64 11.24 .72 o 12 -1 1 9.30 6.63 .58 o 13 -1 1 3.44 2.51 .28 o 15 -1 1 6.67 12.38 3.55 o -17 0 1 4.60 3.66 1.65 o -13 0 1 4.57 5.48 .40 o -11 0 1 20.30 27.76 1.14 o -9 0 1 21.00 22.82 .98 o -8 0 1 4.71 5.75 .51 o -7 0 1 14.90 12.72 .66 o -5 0 1 77.62 61.00 5.01 o -4 0 1 17.57 30.38 5.68 o -3 0 1 59.97 66.03 1.63 o -2 0 1 3.96 3.23 .34 o 0 0 1 9.96 13.19 .53 o 3 0 1 22.31 17.49 .87 o 6 0 1 2.40 3.29 .37 o 7 0 1 52.26 47.68 1.11 o 8 0 1 6.18 6.67 .52 o 10 0 1 7.25 6.43 .59 o 15 0 1 38.65 46.66 .94 o -17 1 1 4.28 5.98 .42 o 12 1 1 9.30 7.62 .59 o 13 1 1 3.44 2.62 .28 o 15 1 1 6.67 7.66 .45 o 2 -13 2 7.25 15.43 1.11 o 3 -13 2 15.87 18.31 1.17 o 4 -13 2 7.96 6.85 .77 o 3 -11 2 4.02 2.69 .47 o 8 -11 2 4.16 4.28 .24 o -8 -10 2 2.13 2.80 .20 o 2 -10 2 8.50 5.57 .78 o 6 -10 2 11.29 10.38 .39 o 8 -10 2 5.20 2.12 .23 o 11 -10 2 5.46 7.00 2.52 o 12 -10 2 3.13 2.44 .21 o 13 -10 2 1.48 .81 .13 o -9 -9 2 2.83 1.41 .21 o -8 -9 2 1.12 1.66 .20 o 12 -9 2 13.09 22.42 3.42 o -6 -8 2 29.85 43.33 .93 o -5 -8 2 10.64 17.09 .58 o 3 -8 2 5.13 3.14 .26 o 4 -8 2 2.67 3.44 .29 o 5 -8 2 19.15 23.63 .68 o 11 -8 2 4.12 2.80 .39 o 12 -8 2 9.74 14.77 .89 o 13 -8 2 15.91 16.45 .94 o -12 -7 2 9.30 8.55 .70 o -11 -7 2 9.60 11.12 .69 o -10 -7 2 6.55 5.65 .46 o -7 -7 2 5.42 3.19 .33 o -5 -7 2 6.60 7.13 .38 o -3 -7 2 1.67 1.37 .16 o -2 -7 2 26.66 38.80 .64 o 1 -7 2 16.64 16.51 .46 o 2 -7 2 54.90 78.98 .85 o 3 -7 2 5.89 5.79 .33 o 4 -7 2 19.32 21.40 .60 o 5 -7 2 51.84 58.20 .98 o 6 -7 2 6.37 3.66 .35 o 11 -7 2 20.95 34.83 7.01 o -11 -6 2 8.88 13.30 .68 o -10 -6 2 2.97 2.11 .29 o -8 -6 2 2.32 1.32 .21 o -4 -6 2 26.99 30.19 .65 o -2 -6 2 71.34 78.97 .85 o -1 -6 2 36.38 25.01 .52 o 0 -6 2 46.49 37.98 .62 o 1 -6 2 3.87 2.62 .20 o 2 -6 2 2.43 2.48 .21 o 3 -6 2 35.56 40.34 .73 o 5 -6 2 8.33 9.65 .49 o 6 -6 2 32.70 31.36 .89 o 7 -6 2 5.46 4.19 .35 o 8 -6 2 10.50 7.58 .42 o -12 -5 2 8.40 9.08 .60 o -11 -5 2 3.16 3.55 .40 o -10 -5 2 1.91 1.78 .27 o -9 -5 2 6.87 4.74 .40 o -6 -5 2 2.96 3.77 .41 o -5 -5 2 8.58 3.97 .75 o -4 -5 2 27.27 25.67 .64 o -3 -5 2 .91 .79 .12 o -2 -5 2 1.91 2.88 .21 o 0 -5 2 20.01 16.89 .45 o 1 -5 2 16.57 17.70 .48 o 2 -5 2 25.11 23.78 .57 o 4 -5 2 68.65 79.38 1.03 o 5 -5 2 8.56 12.21 .56 o 6 -5 2 23.29 22.07 1.11 o 9 -5 2 18.11 34.79 7.54 o 15 -5 2 14.58 16.75 1.37 o -18 -4 2 1.01 .92 .19 o -11 -4 2 4.29 2.07 .33 o -10 -4 2 7.25 4.76 .43 o -9 -4 2 16.66 22.78 .79 o -8 -4 2 20.88 14.10 1.96 o -7 -4 2 3.32 1.86 .31 o -6 -4 2 25.32 22.41 .83 o -4 -4 2 15.39 12.32 1.59 o -3 -4 2 31.84 30.67 2.49 o -2 -4 2 145.57 121.73 9.74 o -1 -4 2 166.00 185.66 14.83 o 1 -4 2 103.07 98.54 8.90 o 2 -4 2 3.10 1.36 .28 o 3 -4 2 6.53 5.51 .57 o 7 -4 2 13.79 10.91 1.40 o 8 -4 2 7.26 8.71 .45 o 10 -4 2 2.56 1.86 .29 o 11 -4 2 2.81 3.04 .26 o 16 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