#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/28/2012863.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_2012863_Fobs loop_ _publ_author_name 'Boitsov, Stepan' 'Songstad, Jon' 'T\"ornroos, Karl W.' _publ_section_title ; (n-Nitrophenyl)acetonitrile, with n = 2, 3 and 4 ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o528 _journal_page_last o532 _journal_volume 58 _journal_year 2002 _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 100.695 _cell_angle_gamma 90.000 _cell_length_a 8.1695 _cell_length_b 5.9775 _cell_length_c 15.7260 _exptl_crystal_F_000 336.00 _reflns_d_resolution_high 0.6804 _[local]_cod_data_source_file fg1652IIIsup4.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' 4-nitro-phenyl-acetonitrile' _shelx_refln_list_code 4 _shelx_f_calc_maximum 112.86 _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 0 476.81 459.29 6.00 o 2 0 0 5401.16 4983.23 68.61 o 3 0 0 3013.97 3130.31 40.14 o 4 0 0 21.39 13.25 0.33 o 5 0 0 285.21 282.79 3.72 o 6 0 0 192.32 195.37 2.64 o 7 0 0 208.90 225.43 4.67 o 8 0 0 115.53 114.89 1.97 o 9 0 0 214.92 220.83 6.36 o 10 0 0 11.27 13.51 1.15 o 11 0 0 1.88 0.29 1.17 o 1 1 0 544.28 561.32 5.11 o 2 1 0 12737.59 10544.07 182.36 o 3 1 0 688.00 718.57 7.54 o 4 1 0 1348.99 1497.71 15.20 o 5 1 0 648.37 696.81 7.35 o 6 1 0 131.32 141.39 1.60 o 7 1 0 75.61 79.24 1.02 o 8 1 0 3.41 2.92 0.50 o 9 1 0 28.43 29.26 1.00 o 10 1 0 24.28 24.14 1.29 o 11 1 0 3.18 3.27 0.87 o 0 2 0 85.25 60.00 0.85 o 1 2 0 421.86 444.78 4.34 o 2 2 0 240.14 240.19 2.22 o 3 2 0 25.41 27.47 0.37 o 4 2 0 734.61 791.01 9.20 o 5 2 0 157.56 167.50 1.72 o 6 2 0 53.41 60.29 1.09 o 7 2 0 128.49 118.91 1.44 o 8 2 0 47.69 43.01 0.73 o 9 2 0 13.79 15.05 0.67 o 10 2 0 3.66 4.33 0.62 o 11 2 0 34.79 32.12 1.51 o 1 3 0 43.71 60.37 0.59 o 2 3 0 283.64 325.25 3.01 o 3 3 0 402.01 434.34 4.32 o 4 3 0 56.40 61.54 0.80 o 5 3 0 1.73 1.39 0.35 o 6 3 0 217.44 225.43 2.53 o 7 3 0 67.87 62.35 0.89 o 8 3 0 132.93 128.02 1.59 o 9 3 0 106.68 96.42 1.29 o 10 3 0 2.53 3.43 0.65 o 11 3 0 10.92 10.37 0.82 o 0 4 0 576.10 665.94 8.64 o 1 4 0 117.94 118.59 1.09 o 2 4 0 227.58 237.91 2.24 o 3 4 0 72.84 79.19 1.07 o 4 4 0 2.72 4.71 0.37 o 5 4 0 25.77 15.78 0.62 o 6 4 0 34.20 30.94 0.78 o 7 4 0 22.36 19.53 0.60 o 8 4 0 211.25 196.72 2.32 o 9 4 0 1.07 0.58 0.56 o 10 4 0 37.33 35.31 1.01 o 1 5 0 7.84 7.86 0.28 o 2 5 0 25.31 30.42 0.48 o 3 5 0 118.44 100.54 1.13 o 4 5 0 0.18 0.65 0.39 o 5 5 0 76.90 60.30 0.87 o 6 5 0 123.03 117.20 1.46 o 7 5 0 14.73 12.26 0.58 o 8 5 0 7.12 6.64 0.57 o 9 5 0 0.83 1.54 0.63 o 0 6 0 4.45 4.00 0.42 o 1 6 0 173.26 159.75 1.60 o 2 6 0 18.88 18.89 0.42 o 3 6 0 37.86 26.51 0.51 o 4 6 0 12.34 10.70 0.47 o 5 6 0 0.55 0.98 0.44 o 6 6 0 4.02 5.01 0.55 o 7 6 0 5.25 5.78 0.61 o 8 6 0 25.65 22.64 0.81 o 1 7 0 117.12 104.35 1.33 o 2 7 0 12.44 12.15 0.56 o 3 7 0 6.73 7.99 0.62 o 4 7 0 0.02 -0.34 0.57 o 5 7 0 2.73 3.28 0.64 o 6 7 0 1.10 1.34 0.71 o 7 7 0 9.06 10.96 1.09 o 0 8 0 0.23 1.45 1.06 o 1 8 0 13.90 15.94 0.88 o 2 8 0 4.33 3.37 0.97 o 3 8 0 23.76 26.37 1.47 o 4 8 0 2.93 3.35 0.81 o -11 1 1 5.87 5.32 0.86 o -10 1 1 16.94 17.62 1.09 o -9 1 1 10.17 8.91 0.67 o -8 1 1 15.05 15.64 0.73 o -7 1 1 108.34 115.11 1.38 o -6 1 1 39.64 43.61 0.52 o -5 1 1 91.78 103.52 0.96 o -4 1 1 239.05 248.70 2.17 o -3 1 1 4.17 4.61 0.22 o -2 1 1 3528.57 3543.97 32.12 o -1 1 1 73.86 76.86 0.72 o 0 1 1 2441.36 2324.42 19.85 o 1 1 1 53.35 54.90 0.53 o 2 1 1 7303.01 7083.41 68.13 o 3 1 1 18.42 20.27 0.30 o 4 1 1 1195.12 1315.04 12.76 o 5 1 1 301.44 315.62 3.38 o 6 1 1 6.57 6.45 0.34 o 7 1 1 128.30 127.67 1.51 o 8 1 1 79.51 80.37 1.31 o 9 1 1 29.18 29.09 0.71 o 10 1 1 5.83 6.06 0.75 o 11 1 1 48.18 44.47 1.30 o -11 2 1 3.01 3.34 0.87 o -10 2 1 9.26 11.60 0.63 o -9 2 1 1.84 2.51 0.51 o -8 2 1 7.18 6.83 0.41 o -7 2 1 1.67 2.40 0.42 o -6 2 1 2.61 2.20 0.38 o -5 2 1 303.00 317.70 3.77 o -4 2 1 1549.96 1749.55 17.11 o -3 2 1 244.07 244.71 2.45 o -2 2 1 3178.82 3486.67 37.03 o -1 2 1 306.27 309.26 3.03 o 0 2 1 47.37 45.57 0.46 o 1 2 1 0.35 1.28 0.15 o 2 2 1 113.96 120.71 1.15 o 3 2 1 0.70 0.40 0.16 o 4 2 1 2351.90 2537.58 24.59 o 5 2 1 308.19 335.48 3.34 o 6 2 1 951.07 967.83 10.30 o 7 2 1 209.22 218.63 2.47 o 8 2 1 0.15 0.31 0.50 o 9 2 1 14.48 14.69 0.77 o 10 2 1 3.88 3.78 0.62 o 11 2 1 0.42 1.33 0.90 o -11 3 1 11.25 10.44 0.98 o -10 3 1 44.89 42.83 0.86 o -9 3 1 14.99 15.27 0.82 o -8 3 1 4.49 3.87 0.44 o -7 3 1 18.67 15.88 0.75 o -6 3 1 140.99 142.63 1.67 o -5 3 1 8.77 10.21 0.45 o -4 3 1 124.42 153.45 1.60 o -3 3 1 18.73 22.09 0.47 o -2 3 1 483.82 530.77 4.58 o -1 3 1 9.49 13.32 0.29 o 0 3 1 796.70 897.09 7.70 o 1 3 1 9.58 8.64 0.20 o 2 3 1 200.24 248.36 2.32 o 3 3 1 421.99 446.79 4.12 o 4 3 1 255.19 250.77 2.54 o 5 3 1 9.10 8.55 0.40 o 6 3 1 413.34 418.29 4.55 o 7 3 1 6.08 6.29 0.46 o 8 3 1 59.70 52.64 1.01 o 9 3 1 13.46 14.62 0.83 o 10 3 1 16.41 14.58 0.80 o -10 4 1 9.21 9.49 0.77 o -9 4 1 16.19 15.11 0.64 o -8 4 1 1.38 1.51 0.48 o -7 4 1 23.46 17.95 0.81 o -6 4 1 12.53 12.56 0.58 o -5 4 1 327.94 284.57 3.15 o -4 4 1 51.99 54.92 1.06 o -3 4 1 0.20 0.48 0.29 o -2 4 1 3.43 5.83 0.24 o -1 4 1 106.69 123.00 1.13 o 0 4 1 2.87 3.81 0.23 o 1 4 1 235.85 263.80 2.33 o 2 4 1 147.93 168.88 1.62 o 3 4 1 10.29 9.35 0.46 o 4 4 1 20.28 24.51 0.48 o 5 4 1 22.35 24.94 0.51 o 6 4 1 0.51 1.02 0.42 o 7 4 1 77.11 67.60 0.97 o 8 4 1 40.69 37.99 0.74 o 9 4 1 17.59 15.12 0.78 o 10 4 1 10.48 9.94 0.77 o -9 5 1 2.24 2.84 0.64 o -8 5 1 1.40 1.83 0.54 o -7 5 1 5.18 6.18 0.49 o -6 5 1 6.08 6.02 0.61 o -5 5 1 23.45 17.03 0.54 o -4 5 1 1.96 2.26 0.40 o -3 5 1 203.04 157.71 1.57 o -2 5 1 15.88 16.07 0.34 o -1 5 1 43.55 54.41 0.56 o 0 5 1 0.27 0.35 0.26 o 1 5 1 106.20 101.88 1.04 o 2 5 1 14.28 14.03 0.37 o 3 5 1 52.26 58.33 0.74 o 4 5 1 208.95 212.24 2.40 o 5 5 1 51.48 41.69 0.69 o 6 5 1 4.85 4.59 0.48 o 7 5 1 16.02 12.81 0.62 o 8 5 1 0.23 0.39 0.59 o 9 5 1 7.84 9.06 0.67 o -8 6 1 5.25 7.05 0.69 o -7 6 1 22.45 22.90 0.72 o -6 6 1 4.72 4.81 0.52 o -5 6 1 0.40 -0.32 0.46 o -4 6 1 56.17 53.46 0.87 o -3 6 1 55.07 42.99 0.76 o -2 6 1 8.63 7.92 0.37 o -1 6 1 108.10 93.44 1.04 o 0 6 1 4.40 3.47 0.30 o 1 6 1 17.23 18.18 0.70 o 2 6 1 3.45 3.83 0.39 o 3 6 1 67.53 61.69 0.88 o 4 6 1 2.82 2.84 0.46 o 5 6 1 14.04 12.80 0.72 o 6 6 1 36.05 30.99 0.90 o 7 6 1 0.26 0.81 0.51 o 8 6 1 5.41 7.43 0.71 o -7 7 1 47.12 50.90 1.10 o -6 7 1 21.31 25.12 0.90 o -5 7 1 47.36 51.00 0.90 o -4 7 1 1.63 1.08 0.55 o -3 7 1 0.83 0.43 0.53 o -2 7 1 14.59 15.02 0.54 o -1 7 1 24.82 21.72 0.61 o 0 7 1 8.53 8.09 0.64 o 1 7 1 25.62 23.24 0.59 o 2 7 1 7.77 7.70 0.59 o 3 7 1 0.01 0.19 0.57 o 4 7 1 1.16 1.19 0.60 o 5 7 1 0.14 0.06 0.63 o 6 7 1 1.18 0.11 0.71 o 7 7 1 4.21 2.71 0.97 o -4 8 1 8.77 10.74 0.86 o -3 8 1 39.32 44.53 0.98 o -2 8 1 3.15 4.00 1.00 o -1 8 1 2.55 2.27 0.79 o 0 8 1 8.43 8.27 0.81 o 1 8 1 0.01 -0.47 0.90 o 2 8 1 0.81 1.09 0.96 o 3 8 1 38.31 36.24 0.91 o 4 8 1 0.82 1.08 0.84 o -11 0 2 8.18 7.72 1.23 o -10 0 2 22.48 21.34 1.55 o -9 0 2 23.34 23.50 1.45 o -8 0 2 46.73 53.99 0.94 o -7 0 2 16.87 17.43 0.48 o -6 0 2 2.34 0.73 0.29 o -5 0 2 41.84 47.85 1.38 o -4 0 2 140.68 137.08 1.64 o -3 0 2 1688.97 1696.04 19.44 o -2 0 2 407.66 375.49 4.85 o -1 0 2 405.56 431.10 5.66 o 0 0 2 625.65 613.99 8.07 o 1 0 2 72.85 74.17 1.01 o 2 0 2 11466.56 10513.54 134.65 o 3 0 2 262.60 280.99 3.67 o 4 0 2 33.41 42.56 0.77 o 5 0 2 10.47 13.29 0.54 o 6 0 2 5.34 8.48 0.55 o 7 0 2 7.83 8.54 1.06 o 8 0 2 4.82 3.92 0.65 o 9 0 2 119.84 116.24 3.66 o 10 0 2 22.98 22.31 1.30 o 11 0 2 27.16 30.62 1.54 o -11 1 2 5.54 6.66 0.87 o -10 1 2 0.73 1.67 0.70 o -9 1 2 0.55 0.36 0.45 o -8 1 2 21.93 21.70 0.73 o -7 1 2 23.56 23.76 0.43 o -6 1 2 59.32 65.00 0.71 o -5 1 2 26.64 24.64 0.38 o -4 1 2 22.18 30.72 0.49 o -3 1 2 201.60 192.69 1.69 o -2 1 2 30.03 31.43 0.32 o -1 1 2 22.32 21.68 0.23 o 0 1 2 4278.15 4008.92 36.33 o 1 1 2 101.91 97.95 0.92 o 2 1 2 552.28 585.43 5.34 o 3 1 2 1.97 5.50 0.38 o 4 1 2 1136.38 1238.84 12.03 o 5 1 2 147.18 165.74 1.70 o 6 1 2 12.82 17.64 0.38 o 7 1 2 96.99 105.24 1.29 o 8 1 2 3.17 3.30 0.49 o 9 1 2 11.04 12.83 0.66 o 10 1 2 0.15 -0.10 0.73 o 11 1 2 18.23 16.89 1.19 o -11 2 2 17.01 20.40 1.01 o -10 2 2 1.05 0.76 0.56 o -9 2 2 17.48 17.01 0.59 o -8 2 2 6.56 6.39 0.41 o -7 2 2 32.46 28.49 0.60 o -6 2 2 123.52 121.55 1.43 o -5 2 2 74.75 61.00 0.71 o -4 2 2 0.13 -0.08 0.23 o -3 2 2 441.63 508.30 5.02 o -2 2 2 20.27 17.40 0.29 o -1 2 2 3.11 4.78 0.23 o 0 2 2 528.73 557.85 5.10 o 1 2 2 74.07 87.32 0.84 o 2 2 2 7.74 6.19 0.30 o 3 2 2 46.63 54.58 0.57 o 4 2 2 255.62 252.76 2.53 o 5 2 2 12.23 11.86 0.49 o 6 2 2 283.52 290.11 3.49 o 7 2 2 18.19 18.62 0.89 o 8 2 2 28.68 28.91 0.67 o 9 2 2 42.43 38.27 0.82 o 10 2 2 1.88 2.32 0.71 o 11 2 2 1.43 1.61 0.93 o -11 3 2 1.67 2.08 0.75 o -10 3 2 0.53 0.45 0.62 o -9 3 2 11.90 12.93 0.60 o -8 3 2 0.96 1.08 0.43 o -7 3 2 72.91 65.58 1.00 o -6 3 2 41.09 42.88 0.57 o -5 3 2 33.02 44.90 0.66 o -4 3 2 16.94 12.96 0.37 o -3 3 2 30.22 35.76 0.47 o -2 3 2 276.36 269.60 2.36 o -1 3 2 734.03 799.95 6.88 o 0 3 2 794.82 891.51 7.65 o 1 3 2 108.24 120.64 1.24 o 2 3 2 97.68 100.15 0.99 o 3 3 2 5.42 4.99 0.24 o 4 3 2 33.46 33.79 0.54 o 5 3 2 9.70 10.84 0.57 o 6 3 2 43.59 40.37 0.65 o 7 3 2 16.18 15.41 0.69 o 8 3 2 158.72 146.29 1.78 o 9 3 2 67.79 66.28 1.13 o 10 3 2 33.92 31.73 0.91 o -10 4 2 1.21 1.87 0.70 o -9 4 2 0.49 0.64 0.55 o -8 4 2 0.00 -0.36 0.46 o -7 4 2 75.53 70.78 1.08 o -6 4 2 17.83 18.41 0.44 o -5 4 2 27.92 19.38 0.42 o -4 4 2 176.50 168.80 1.65 o -3 4 2 7.92 14.20 0.33 o -2 4 2 131.41 135.80 1.25 o -1 4 2 0.73 0.93 0.21 o 0 4 2 3.07 2.79 0.23 o 1 4 2 118.78 118.77 1.25 o 2 4 2 149.80 166.02 1.60 o 3 4 2 0.92 0.96 0.29 o 4 4 2 10.81 12.04 0.44 o 5 4 2 20.65 18.08 0.48 o 6 4 2 36.33 35.30 0.78 o 7 4 2 11.36 10.95 0.53 o 8 4 2 0.18 -0.22 0.53 o 9 4 2 3.21 3.55 0.71 o 10 4 2 61.45 53.62 1.15 o -9 5 2 10.49 11.32 0.73 o -8 5 2 21.12 23.15 1.05 o -7 5 2 15.23 13.03 0.53 o -6 5 2 11.55 10.60 0.46 o -5 5 2 23.39 19.90 0.65 o -4 5 2 0.21 -0.19 0.34 o -3 5 2 115.99 94.40 1.23 o -2 5 2 14.48 12.96 0.35 o -1 5 2 20.86 14.28 0.31 o 0 5 2 2.90 2.17 0.27 o 1 5 2 9.77 8.84 0.32 o 2 5 2 1.46 1.80 0.33 o 3 5 2 19.45 18.23 0.43 o 4 5 2 52.26 51.42 0.76 o 5 5 2 46.10 42.14 0.79 o 6 5 2 1.18 1.32 0.48 o 7 5 2 0.23 0.77 0.53 o 8 5 2 21.64 19.42 0.73 o 9 5 2 0.15 0.86 0.72 o -8 6 2 22.78 26.54 0.83 o -7 6 2 17.70 19.73 0.71 o -6 6 2 6.68 7.37 0.55 o -5 6 2 6.28 5.65 0.70 o -4 6 2 0.42 0.15 0.43 o -3 6 2 5.05 3.61 0.39 o -2 6 2 10.30 12.41 0.55 o -1 6 2 97.26 81.49 0.98 o 0 6 2 7.62 6.64 0.38 o 1 6 2 149.82 143.49 1.69 o 2 6 2 1.59 1.26 0.37 o 3 6 2 13.19 12.95 0.50 o 4 6 2 14.90 15.52 0.61 o 5 6 2 3.14 2.78 0.51 o 6 6 2 13.42 14.74 0.78 o 7 6 2 6.48 5.67 0.65 o 8 6 2 6.87 5.53 0.74 o -7 7 2 113.24 126.23 2.06 o -6 7 2 25.90 27.83 0.75 o -5 7 2 68.21 71.35 1.23 o -4 7 2 22.35 21.04 0.86 o -3 7 2 0.13 -0.51 0.51 o -2 7 2 1.05 1.38 0.46 o -1 7 2 10.33 14.73 0.59 o 0 7 2 2.84 3.36 0.54 o 1 7 2 145.03 144.90 1.61 o 2 7 2 1.16 0.66 0.58 o 3 7 2 7.30 7.90 0.64 o 4 7 2 3.85 5.07 0.72 o 5 7 2 0.45 -0.41 0.75 o 6 7 2 0.44 -0.33 0.79 o -4 8 2 19.31 23.68 1.49 o -3 8 2 58.50 63.42 2.16 o -2 8 2 0.23 0.33 0.99 o -1 8 2 26.94 29.78 0.92 o 0 8 2 1.05 0.84 0.87 o 1 8 2 1.27 0.94 1.13 o 2 8 2 2.07 1.98 1.10 o 3 8 2 34.77 30.24 1.07 o 4 8 2 11.73 13.25 0.93 o -11 1 3 0.12 0.20 0.83 o -10 1 3 31.39 31.03 0.90 o -9 1 3 2.05 2.18 0.46 o -8 1 3 2.15 2.25 0.40 o -7 1 3 99.12 102.71 1.12 o -6 1 3 40.22 39.03 0.56 o -5 1 3 147.61 148.18 1.34 o -4 1 3 226.84 216.60 2.02 o -3 1 3 113.67 127.59 1.14 o -2 1 3 463.47 485.77 4.18 o -1 1 3 1218.51 1318.51 12.79 o 0 1 3 563.95 647.32 5.90 o 1 1 3 85.02 78.77 0.71 o 2 1 3 2150.57 2253.81 20.45 o 3 1 3 7.19 6.13 0.26 o 4 1 3 241.15 254.17 2.37 o 5 1 3 49.72 53.07 0.59 o 6 1 3 56.79 59.65 0.73 o 7 1 3 51.50 52.52 0.85 o 8 1 3 0.18 0.21 0.49 o 9 1 3 4.55 4.27 0.62 o 10 1 3 0.96 1.93 0.78 o 11 1 3 0.43 1.10 0.90 o -11 2 3 7.39 6.00 0.88 o -10 2 3 33.48 35.24 0.74 o -9 2 3 10.00 11.37 0.78 o -8 2 3 97.41 96.83 1.38 o -7 2 3 1.38 1.80 0.34 o -6 2 3 12.08 12.25 0.39 o -5 2 3 83.37 77.45 0.78 o -4 2 3 427.17 453.39 3.93 o -3 2 3 9.86 9.18 0.40 o -2 2 3 0.95 0.59 0.15 o -1 2 3 1.09 2.53 0.15 o 0 2 3 656.90 695.60 6.34 o 1 2 3 415.29 433.36 3.97 o 2 2 3 27.06 31.41 0.53 o 3 2 3 32.70 32.75 0.39 o 4 2 3 305.74 314.43 2.92 o 5 2 3 76.74 74.39 0.85 o 6 2 3 62.46 65.96 0.88 o 7 2 3 16.38 16.13 0.63 o 8 2 3 31.14 31.13 0.70 o 9 2 3 0.04 0.63 0.61 o 10 2 3 16.81 16.69 1.28 o 11 2 3 1.36 1.71 0.96 o -11 3 3 0.41 0.55 0.72 o -10 3 3 0.61 0.99 0.63 o -9 3 3 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