#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:23:13 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181228 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/06/2230616.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_2230616_Fobs loop_ _publ_author_name 'Liu, Lei' 'Song, Tao' 'Xu, Liang-zhong' _publ_section_title ; (+-)-2-{3-[1-(2,4-Difluorophenyl)ethyl]-1,3-thiazolidin-2-ylidene}malononitrile ; _journal_coeditor_code DN2699 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1774 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 102.508 _cell_angle_beta 90.940 _cell_angle_gamma 112.861 _cell_length_a 7.6886 _cell_length_b 8.9854 _cell_length_c 10.8188 _exptl_crystal_F_000 300.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file dn2699Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 11 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 117.39 _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, -z' 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 0 603.79 556.41 17.27 o 2 0 0 13779.57 7192.07 971.57 o 3 0 0 163.43 167.44 8.61 o 4 0 0 1139.04 1148.19 28.04 o 5 0 0 0.45 0.23 0.22 o 6 0 0 56.34 56.46 2.25 o 7 0 0 2.66 1.57 0.51 o 8 0 0 3.37 3.82 1.14 o -8 1 0 0.10 0.13 0.45 o -7 1 0 10.22 5.28 3.45 o -6 1 0 0.25 0.00 0.19 o -5 1 0 2.57 1.53 0.37 o -4 1 0 102.80 105.15 5.12 o -2 1 0 305.64 273.80 8.49 o -1 1 0 175.75 149.57 6.33 o 0 1 0 25.09 30.55 0.95 o 1 1 0 1088.16 1008.72 40.44 o 2 1 0 638.64 614.44 15.04 o 3 1 0 351.23 362.92 9.00 o 4 1 0 654.96 673.63 16.56 o 5 1 0 157.76 166.91 5.44 o 6 1 0 60.61 66.25 2.62 o 7 1 0 9.28 6.96 0.88 o -8 2 0 13.63 15.05 1.19 o -7 2 0 19.13 21.72 1.16 o -6 2 0 95.67 103.16 3.52 o -5 2 0 22.45 28.29 1.02 o -4 2 0 138.98 124.97 10.05 o -3 2 0 0.05 0.45 0.35 o -2 2 0 5000.41 4785.78 138.65 o -1 2 0 2002.80 1841.68 191.26 o 0 2 0 172.95 181.46 4.51 o 1 2 0 183.88 175.30 5.33 o 2 2 0 1062.36 1022.69 29.96 o 3 2 0 3.66 4.38 0.46 o 4 2 0 367.80 377.13 11.94 o 5 2 0 50.74 51.27 2.14 o 6 2 0 39.57 35.44 1.77 o 7 2 0 5.49 5.64 0.88 o -8 3 0 0.53 1.34 0.47 o -7 3 0 60.76 64.19 2.06 o -6 3 0 5.89 4.75 0.47 o -5 3 0 0.27 0.00 0.15 o -4 3 0 350.32 345.41 10.81 o -3 3 0 14.42 18.58 1.13 o -2 3 0 1413.32 1431.65 42.46 o -1 3 0 11.35 15.49 0.90 o 0 3 0 992.43 983.92 23.88 o 1 3 0 9.46 8.39 0.53 o 2 3 0 188.27 187.36 5.84 o 3 3 0 1.78 1.24 0.65 o 4 3 0 54.24 54.02 2.84 o 5 3 0 120.20 112.34 4.30 o 6 3 0 10.00 14.92 1.42 o -9 4 0 1.12 2.19 1.06 o -8 4 0 29.45 33.86 1.79 o -7 4 0 58.90 59.89 2.38 o -6 4 0 197.40 203.97 9.99 o -5 4 0 153.88 161.25 4.34 o -4 4 0 17.68 17.16 0.66 o -3 4 0 1517.32 1593.40 47.27 o -2 4 0 17.23 22.55 0.94 o -1 4 0 3.27 6.47 0.34 o 0 4 0 168.79 178.60 4.53 o 1 4 0 7.15 4.73 0.27 o 2 4 0 131.89 132.19 5.36 o 3 4 0 75.43 71.07 2.66 o 4 4 0 25.61 30.74 3.00 o 5 4 0 2.89 0.77 0.46 o 6 4 0 67.32 76.45 3.17 o -9 5 0 26.30 27.93 2.60 o -8 5 0 2.57 4.32 0.70 o -7 5 0 172.97 184.72 6.13 o -6 5 0 57.82 65.01 2.50 o -5 5 0 247.87 262.00 8.28 o -4 5 0 31.68 37.28 1.52 o -3 5 0 86.25 94.94 4.38 o -2 5 0 70.95 58.57 1.64 o -1 5 0 1.47 4.34 0.33 o 0 5 0 63.13 64.55 1.81 o 1 5 0 9.10 9.65 0.74 o 2 5 0 112.02 117.82 5.93 o 3 5 0 60.67 57.10 2.35 o 4 5 0 5.63 5.39 0.74 o 5 5 0 0.42 1.81 0.58 o -8 6 0 13.52 15.61 1.99 o -7 6 0 1.06 1.24 0.48 o -6 6 0 339.49 361.20 11.31 o -5 6 0 34.26 33.48 1.54 o -4 6 0 487.89 526.83 26.63 o -3 6 0 53.46 53.73 2.01 o -2 6 0 731.28 764.99 22.89 o -1 6 0 35.61 31.31 1.03 o 0 6 0 139.70 160.06 6.46 o 1 6 0 41.73 40.43 1.72 o 2 6 0 45.18 42.78 1.88 o 3 6 0 4.05 4.44 0.68 o 4 6 0 0.22 0.18 0.45 o -8 7 0 29.00 27.25 1.54 o -7 7 0 65.54 65.53 2.65 o -6 7 0 97.95 100.81 4.38 o -5 7 0 310.24 311.70 9.79 o -4 7 0 140.57 147.49 4.90 o -3 7 0 311.99 291.06 9.09 o -2 7 0 434.69 419.40 12.85 o -1 7 0 243.13 238.96 10.23 o 0 7 0 328.79 326.82 10.04 o 1 7 0 0.93 0.94 0.49 o 2 7 0 381.41 391.75 12.18 o 3 7 0 17.04 15.14 1.32 o -8 8 0 11.80 12.75 2.03 o -7 8 0 0.70 1.12 0.48 o -6 8 0 0.06 0.00 0.34 o -5 8 0 0.43 0.55 0.34 o -4 8 0 9.13 8.08 0.77 o -3 8 0 24.60 24.52 1.25 o -2 8 0 70.75 65.77 3.41 o -1 8 0 118.35 120.98 5.68 o 0 8 0 209.62 211.44 9.42 o 1 8 0 19.24 19.57 1.71 o 2 8 0 2.76 3.60 1.38 o -7 9 0 0.83 0.27 0.43 o -6 9 0 32.09 37.64 1.79 o -5 9 0 27.87 31.55 1.56 o -4 9 0 54.76 54.82 2.28 o -3 9 0 27.93 30.77 2.03 o -2 9 0 2.00 2.27 0.73 o -1 9 0 67.39 69.75 3.82 o 0 9 0 7.27 9.50 1.30 o 1 9 0 0.77 0.65 0.73 o -5 10 0 52.96 55.80 2.38 o -4 10 0 0.63 0.49 0.57 o -3 10 0 17.55 18.35 1.62 o -2 10 0 6.95 7.88 1.22 o 1 -10 1 11.06 9.50 1.30 o 2 -10 1 77.24 72.67 3.98 o 3 -10 1 12.30 12.83 1.46 o 4 -10 1 1.65 0.81 0.57 o 5 -10 1 40.19 40.20 1.99 o 6 -10 1 0.66 0.42 0.45 o -1 -9 1 36.17 40.11 2.76 o 0 -9 1 3.31 2.44 0.73 o 1 -9 1 157.42 158.74 7.39 o 2 -9 1 33.94 29.80 2.03 o 3 -9 1 276.62 257.15 11.12 o 4 -9 1 13.35 13.24 1.01 o 5 -9 1 42.75 48.43 2.07 o 6 -9 1 20.31 21.62 1.30 o 7 -9 1 0.00 0.00 0.81 o -2 -8 1 2.69 1.22 0.73 o -1 -8 1 184.15 198.69 9.01 o 0 -8 1 112.73 109.37 5.28 o 1 -8 1 71.48 68.77 3.57 o 2 -8 1 1.27 1.62 0.57 o 3 -8 1 71.99 72.50 2.68 o 4 -8 1 0.28 0.51 0.31 o 5 -8 1 3.85 3.71 0.54 o 6 -8 1 10.78 10.89 0.93 o 7 -8 1 6.70 6.79 0.80 o 8 -8 1 1.04 0.97 0.81 o -3 -7 1 0.53 0.00 0.40 o -2 -7 1 19.98 22.31 1.35 o -1 -7 1 28.98 29.02 1.87 o 0 -7 1 62.71 55.89 2.18 o 1 -7 1 74.60 67.88 3.41 o 2 -7 1 11.20 10.37 0.74 o 3 -7 1 477.99 451.70 13.75 o 4 -7 1 51.34 53.80 2.15 o 5 -7 1 366.21 372.68 11.56 o 6 -7 1 15.96 17.59 1.09 o 7 -7 1 94.10 103.63 3.73 o 8 -7 1 4.95 4.30 1.14 o -4 -6 1 0.04 0.83 0.93 o -3 -6 1 0.03 0.49 0.40 o -2 -6 1 383.68 404.65 12.41 o -1 -6 1 236.67 230.40 9.50 o 0 -6 1 259.27 273.72 11.61 o 1 -6 1 46.49 40.24 1.28 o 2 -6 1 340.21 333.22 8.31 o 3 -6 1 44.70 39.43 2.40 o 4 -6 1 119.14 115.88 3.90 o 5 -6 1 8.75 11.48 1.06 o 6 -6 1 96.17 96.89 3.43 o 7 -6 1 6.87 6.28 0.85 o 8 -6 1 131.82 130.00 7.15 o -5 -5 1 26.44 32.46 1.79 o -4 -5 1 18.80 17.58 1.42 o -3 -5 1 136.59 142.17 4.84 o -2 -5 1 4.92 5.11 0.64 o -1 -5 1 16.52 15.78 1.75 o 0 -5 1 16.14 14.99 0.87 o 1 -5 1 7.54 7.67 0.49 o 2 -5 1 183.61 226.44 5.69 o 3 -5 1 83.09 89.12 2.35 o 4 -5 1 76.13 88.23 3.00 o 5 -5 1 91.10 92.43 3.18 o 6 -5 1 16.50 16.62 1.05 o 7 -5 1 68.61 71.47 2.75 o 8 -5 1 18.13 22.57 2.19 o 9 -5 1 25.18 25.90 2.44 o -6 -4 1 25.63 27.01 2.03 o -5 -4 1 27.55 36.24 1.91 o -4 -4 1 577.70 583.63 17.68 o -3 -4 1 450.30 477.10 14.47 o -2 -4 1 333.07 354.58 11.53 o -1 -4 1 0.86 0.40 0.12 o 0 -4 1 198.90 216.18 7.87 o 1 -4 1 144.54 133.10 3.38 o 2 -4 1 0.04 0.00 0.11 o 3 -4 1 0.57 0.11 0.20 o 4 -4 1 75.01 79.65 2.19 o 5 -4 1 8.24 10.04 0.54 o 6 -4 1 27.71 27.98 2.03 o 7 -4 1 39.44 40.84 2.84 o 8 -4 1 1.38 1.30 0.81 o 9 -4 1 3.19 2.84 1.06 o -7 -3 1 0.03 0.43 0.54 o -6 -3 1 1.05 1.84 0.57 o -5 -3 1 0.54 0.07 0.39 o -4 -3 1 78.47 78.73 2.91 o -3 -3 1 304.07 275.41 13.40 o -2 -3 1 144.07 138.15 3.59 o -1 -3 1 611.92 583.73 14.29 o 0 -3 1 676.42 691.64 16.81 o 1 -3 1 363.95 350.87 8.61 o 2 -3 1 23.06 26.00 0.75 o 3 -3 1 24.53 23.38 0.75 o 4 -3 1 0.66 0.59 0.25 o 5 -3 1 56.55 52.23 2.23 o 6 -3 1 0.08 0.49 0.22 o 7 -3 1 6.30 5.32 0.51 o 8 -3 1 0.60 0.65 0.65 o -7 -2 1 0.31 0.16 0.51 o -6 -2 1 0.02 0.04 0.37 o -5 -2 1 219.91 223.97 7.22 o -4 -2 1 177.36 172.65 5.56 o -3 -2 1 21.21 38.55 1.21 o -2 -2 1 127.64 97.98 3.93 o -1 -2 1 77.37 80.31 2.09 o 0 -2 1 23.71 24.37 0.83 o 1 -2 1 2912.48 2796.33 142.01 o 2 -2 1 460.43 466.12 13.62 o 3 -2 1 1054.29 987.30 23.99 o 4 -2 1 297.79 304.36 7.62 o 5 -2 1 972.93 932.59 27.38 o 6 -2 1 39.10 39.55 1.78 o 7 -2 1 42.11 53.98 4.26 o 8 -2 1 24.41 1.87 0.65 o -8 -1 1 32.90 38.33 4.67 o -7 -1 1 29.82 22.26 1.42 o -6 -1 1 256.30 260.85 8.34 o -5 -1 1 0.46 0.84 0.29 o -4 -1 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0.81 o 3 3 1 36.05 41.63 1.71 o 4 3 1 1.28 1.10 0.45 o 5 3 1 6.89 6.87 0.82 o 6 3 1 12.83 9.58 1.00 o -9 4 1 12.97 10.64 1.79 o -8 4 1 29.55 32.48 2.11 o -7 4 1 11.25 10.36 1.22 o -6 4 1 112.26 104.26 5.60 o -5 4 1 13.44 16.17 1.18 o -4 4 1 1309.72 1280.21 38.11 o -3 4 1 548.97 544.09 18.03 o -2 4 1 49.83 49.99 1.77 o -1 4 1 408.24 433.55 10.65 o 0 4 1 14.40 11.96 0.50 o 1 4 1 555.39 537.93 15.97 o 2 4 1 118.48 127.62 4.21 o 3 4 1 177.29 157.19 5.18 o 4 4 1 37.08 36.99 1.77 o 5 4 1 14.09 9.80 1.34 o 6 4 1 1.62 2.95 0.72 o -9 5 1 1.62 2.92 0.66 o -8 5 1 1.27 1.13 1.34 o -7 5 1 2.59 2.38 0.57 o -6 5 1 33.36 32.82 1.56 o -5 5 1 1.39 1.56 0.41 o -4 5 1 88.71 88.69 3.07 o -3 5 1 38.10 36.77 2.07 o -2 5 1 395.48 383.00 9.46 o -1 5 1 0.09 0.00 0.18 o 0 5 1 372.82 380.73 9.46 o 1 5 1 0.13 0.23 0.21 o 2 5 1 34.16 30.03 1.58 o 3 5 1 95.62 101.70 3.66 o 4 5 1 11.92 9.89 1.00 o 5 5 1 8.87 9.14 1.03 o -8 6 1 39.47 44.74 2.09 o -7 6 1 16.26 12.70 1.07 o -6 6 1 55.12 57.58 2.32 o -5 6 1 429.17 409.51 12.68 o -4 6 1 632.89 635.55 19.24 o -3 6 1 4.86 4.76 0.53 o -2 6 1 166.99 169.55 5.43 o -1 6 1 6.80 5.56 0.47 o 0 6 1 109.30 116.83 3.87 o 1 6 1 0.44 0.00 0.41 o 2 6 1 43.04 32.95 4.34 o 3 6 1 3.54 4.21 0.70 o 4 6 1 0.31 0.98 0.53 o -8 7 1 4.88 4.82 0.75 o -7 7 1 3.43 2.81 0.60 o -6 7 1 8.51 8.12 0.80 o -5 7 1 30.51 29.95 1.48 o -4 7 1 133.49 136.60 5.28 o -3 7 1 54.24 49.72 1.97 o -2 7 1 317.34 315.28 12.26 o -1 7 1 56.01 56.35 3.00 o 0 7 1 410.42 401.85 16.89 o 1 7 1 236.24 245.88 8.00 o 2 7 1 63.01 75.59 2.98 o 3 7 1 25.94 25.27 1.57 o -8 8 1 0.17 0.00 0.69 o -7 8 1 88.45 81.12 3.16 o -6 8 1 9.55 5.68 0.74 o -5 8 1 0.01 0.00 0.28 o -4 8 1 55.00 53.10 3.69 o -3 8 1 13.83 14.42 0.97 o -2 8 1 37.61 36.86 2.19 o -1 8 1 29.26 25.01 1.79 o 0 8 1 1.48 1.38 0.65 o 1 8 1 39.44 37.03 2.52 o 2 8 1 0.62 0.16 0.65 o -7 9 1 1.41 0.98 0.49 o -6 9 1 30.37 35.90 1.77 o -5 9 1 1.03 1.24 0.49 o -4 9 1 3.24 4.08 0.64 o -3 9 1 2.43 2.44 0.65 o -2 9 1 2.21 1.95 0.65 o -1 9 1 20.31 20.79 1.71 o 0 9 1 111.59 104.99 5.36 o -5 10 1 80.03 88.47 3.74 o -4 10 1 7.83 9.18 1.22 o -3 10 1 68.61 64.96 3.57 o -2 10 1 50.38 52.37 3.17 o 1 -10 2 0.26 0.00 0.57 o 2 -10 2 17.33 15.75 1.62 o 3 -10 2 0.01 0.00 0.49 o 4 -10 2 53.38 47.96 2.08 o 5 -10 2 13.31 15.13 1.30 o 6 -10 2 7.38 8.53 1.62 o -1 -9 2 3.19 3.74 0.97 o 0 -9 2 2.71 2.11 0.73 o 1 -9 2 7.68 8.61 1.22 o 2 -9 2 18.13 16.08 1.46 o 3 -9 2 10.14 11.63 0.91 o 4 -9 2 59.77 55.63 2.24 o 5 -9 2 44.79 49.79 2.09 o 6 -9 2 52.39 44.58 3.17 o 7 -9 2 56.46 52.45 3.74 o -2 -8 2 5.33 4.83 0.97 o -1 -8 2 93.94 100.43 3.67 o 0 -8 2 15.21 17.30 1.46 o 1 -8 2 81.16 81.93 4.06 o 2 -8 2 0.10 0.16 0.29 o 3 -8 2 17.48 14.23 1.22 o 4 -8 2 10.00 12.87 0.89 o 5 -8 2 2.93 2.75 0.61 o 6 -8 2 1.42 1.09 0.41 o 7 -8 2 4.08 4.22 1.14 o 8 -8 2 0.01 0.00 0.73 o -4 -7 2 6.31 7.55 1.30 o -3 -7 2 0.26 1.46 0.65 o -2 -7 2 28.46 27.71 1.49 o -1 -7 2 47.41 48.37 2.68 o 0 -7 2 98.44 95.87 4.30 o 1 -7 2 276.55 273.67 6.98 o 2 -7 2 153.40 162.48 5.23 o 3 -7 2 135.82 132.34 4.37 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