#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2206813.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_2206813_Fobs loop_ _publ_author_name 'Jia, Hong-Hua' 'Ni, Fang' 'Wang, Jun' 'Wei, Ping' 'Ouyang, Ping-Kai' _publ_section_title ; 5-(4-Fluorobenzylidene)imidazolidine-2,4-dione ; _journal_coeditor_code WW6390 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2784 _journal_page_last o2786 _journal_volume 61 _journal_year 2005 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.250 _cell_angle_gamma 90.000 _cell_length_a 3.8250 _cell_length_b 6.2410 _cell_length_c 18.9880 _exptl_crystal_F_000 212.00 _reflns_d_resolution_high 0.8117 _[local]_cod_data_source_file ww6390Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' W in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 116.37 _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' 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 34.06 34.83 1.42 o 2 0 0 0.00 0.00 0.75 o 3 0 0 11.29 10.13 1.27 o 4 0 0 0.93 3.07 1.33 o 1 1 0 721.33 794.76 6.86 o 2 1 0 116.43 120.93 3.70 o 3 1 0 71.31 70.54 3.84 o 4 1 0 6.75 8.24 1.33 o 0 2 0 576.03 630.52 6.21 o 1 2 0 234.53 236.88 4.37 o 2 2 0 120.61 123.48 4.04 o 3 2 0 7.75 8.54 1.20 o 4 2 0 10.49 9.35 1.69 o 1 3 0 438.21 448.83 7.01 o 2 3 0 17.10 18.13 2.04 o 3 3 0 19.45 21.18 1.76 o 4 3 0 5.42 6.16 1.42 o 0 4 0 91.59 102.00 3.74 o 1 4 0 9.31 10.49 1.05 o 2 4 0 27.12 23.82 2.49 o 3 4 0 49.08 57.96 4.03 o 4 4 0 1.97 3.50 2.15 o 1 5 0 58.87 62.69 3.50 o 2 5 0 16.10 13.97 1.63 o 3 5 0 19.20 16.84 2.00 o 0 6 0 50.23 56.53 3.80 o 1 6 0 25.95 26.13 2.90 o 2 6 0 25.68 25.53 2.96 o 1 7 0 15.25 13.13 1.80 o 0 -1 1 549.00 544.83 3.34 o -4 0 1 0.03 -0.79 1.31 o -3 0 1 10.17 9.42 1.22 o -2 0 1 57.11 63.14 2.68 o -1 0 1 264.73 282.57 3.65 o 0 0 1 129.53 115.09 0.71 o 1 0 1 2258.20 2301.35 45.11 o 2 0 1 15.15 16.78 1.42 o 3 0 1 0.88 0.00 1.01 o 4 0 1 46.50 50.45 4.21 o -4 1 1 0.48 0.24 1.44 o -3 1 1 11.31 11.03 1.39 o -2 1 1 45.27 39.71 2.21 o -1 1 1 1931.01 2233.27 11.57 o 0 1 1 549.25 552.79 2.95 o 1 1 1 1332.92 1524.84 9.64 o 2 1 1 54.74 56.39 2.60 o 3 1 1 10.68 8.71 1.27 o 4 1 1 7.75 8.92 1.54 o -4 2 1 3.49 4.33 1.37 o -3 2 1 22.26 20.98 2.32 o -2 2 1 159.94 176.40 4.75 o -1 2 1 45.89 47.23 2.06 o 0 2 1 483.21 493.77 4.20 o 1 2 1 75.04 75.71 2.53 o 2 2 1 137.55 136.80 4.23 o 3 2 1 30.44 28.41 2.88 o 4 2 1 1.22 0.26 2.06 o -4 3 1 22.36 22.59 2.15 o -3 3 1 53.67 56.19 3.67 o -2 3 1 24.74 24.14 2.23 o -1 3 1 136.83 155.30 4.13 o 0 3 1 17.57 17.52 1.00 o 1 3 1 124.20 124.49 3.78 o 2 3 1 24.12 23.52 2.06 o 3 3 1 45.85 44.68 3.63 o 4 3 1 16.53 15.60 2.19 o -4 4 1 0.43 0.30 1.91 o -3 4 1 1.65 0.21 1.82 o -2 4 1 177.11 189.54 5.87 o -1 4 1 6.67 6.67 0.88 o 0 4 1 48.38 52.36 2.55 o 1 4 1 73.37 80.57 3.48 o 2 4 1 93.55 95.88 4.42 o 3 4 1 11.89 9.18 1.59 o -3 5 1 7.47 5.86 1.52 o -2 5 1 5.97 4.61 1.24 o -1 5 1 61.12 52.07 3.13 o 0 5 1 53.74 51.02 4.78 o 1 5 1 169.51 154.72 5.48 o 2 5 1 38.66 39.85 3.39 o 3 5 1 1.84 3.07 2.08 o -2 6 1 18.86 20.10 1.93 o -1 6 1 50.19 48.46 3.50 o 0 6 1 7.49 8.01 0.89 o 1 6 1 8.53 9.42 1.48 o 2 6 1 26.93 27.59 2.94 o -1 7 1 0.13 -0.21 1.20 o 0 7 1 2.28 1.66 1.24 o 1 7 1 12.28 11.05 1.76 o 0 -1 2 1861.31 1614.58 26.74 o -4 0 2 4.71 4.93 1.22 o -3 0 2 3.80 4.91 0.94 o -2 0 2 398.22 430.09 6.56 o -1 0 2 51.43 76.36 2.06 o 0 0 2 135.38 113.77 1.00 o 1 0 2 67.99 59.95 1.93 o 2 0 2 96.80 96.25 3.29 o 3 0 2 0.31 -0.84 1.07 o 4 0 2 16.37 16.82 1.85 o -4 1 2 6.45 7.44 1.37 o -3 1 2 12.15 12.59 1.24 o -2 1 2 300.16 320.31 5.92 o -1 1 2 1848.79 2063.86 11.16 o 0 1 2 1862.45 1619.59 22.48 o 1 1 2 25.74 26.74 1.65 o 2 1 2 78.08 79.73 3.03 o 3 1 2 14.04 15.83 1.61 o 4 1 2 3.32 6.16 1.09 o -4 2 2 22.25 20.88 2.06 o -3 2 2 65.87 69.44 3.69 o -2 2 2 128.92 130.40 4.08 o -1 2 2 311.98 315.50 5.11 o 0 2 2 313.01 338.17 3.28 o 1 2 2 44.01 48.28 2.13 o 2 2 2 39.45 42.30 2.51 o 3 2 2 40.14 44.89 3.22 o 4 2 2 21.24 20.53 2.04 o -4 3 2 4.54 7.94 1.78 o -3 3 2 9.15 11.44 1.37 o -2 3 2 10.21 11.86 1.05 o -1 3 2 80.45 87.42 3.20 o 0 3 2 98.12 109.73 2.33 o 1 3 2 167.39 168.51 4.34 o 2 3 2 9.44 11.97 1.20 o 3 3 2 30.30 28.77 2.10 o 4 3 2 17.18 18.30 2.34 o -4 4 2 4.56 1.74 2.02 o -3 4 2 20.74 16.63 1.82 o -2 4 2 35.89 36.22 2.79 o -1 4 2 20.32 19.10 2.06 o 0 4 2 1.39 1.18 0.52 o 1 4 2 307.68 320.18 6.93 o 2 4 2 32.91 37.10 2.79 o 3 4 2 4.03 2.25 2.12 o -3 5 2 17.51 17.79 1.91 o -2 5 2 45.80 45.20 3.28 o -1 5 2 52.49 50.65 3.33 o 0 5 2 54.16 57.17 2.62 o 1 5 2 9.62 8.84 1.27 o 2 5 2 90.37 86.19 4.57 o 3 5 2 10.05 7.74 1.59 o -2 6 2 0.22 -1.44 1.44 o -1 6 2 3.00 1.52 1.61 o 0 6 2 146.04 142.16 4.18 o 1 6 2 0.36 1.52 1.20 o 2 6 2 14.60 14.10 1.63 o -1 7 2 4.33 4.20 1.27 o 0 7 2 3.90 4.65 0.78 o 1 7 2 20.45 25.83 2.98 o 0 -1 3 40.53 39.22 1.72 o -4 0 3 0.44 1.59 1.14 o -3 0 3 11.62 10.94 1.27 o -2 0 3 432.07 456.56 6.75 o -1 0 3 13541.63 14030.01 122.62 o 0 0 3 3.37 3.18 0.25 o 1 0 3 8.25 8.60 0.82 o 2 0 3 113.26 130.85 3.67 o 3 0 3 1.09 1.12 1.24 o 4 0 3 4.00 3.75 1.39 o -4 1 3 11.01 9.80 1.59 o -3 1 3 16.53 15.53 1.48 o -2 1 3 443.74 465.45 7.16 o -1 1 3 287.67 281.20 4.19 o 0 1 3 40.77 39.63 1.76 o 1 1 3 258.48 256.64 4.16 o 2 1 3 181.65 193.16 4.75 o 3 1 3 27.06 25.96 2.45 o 4 1 3 9.46 8.73 1.74 o -4 2 3 2.07 0.00 1.35 o -3 2 3 58.70 54.71 3.41 o -2 2 3 117.53 108.67 3.76 o -1 2 3 229.89 254.80 4.61 o 0 2 3 74.64 75.23 3.02 o 1 2 3 244.60 257.27 4.84 o 2 2 3 135.19 151.07 4.51 o 3 2 3 11.20 9.59 1.61 o 4 2 3 14.11 12.10 1.76 o -4 3 3 10.82 8.17 1.85 o -3 3 3 49.51 47.49 3.43 o -2 3 3 46.12 45.22 2.77 o -1 3 3 18.22 16.63 1.52 o 0 3 3 619.06 671.38 6.46 o 1 3 3 5.96 9.29 0.97 o 2 3 3 51.57 54.73 3.18 o 3 3 3 1.30 -0.86 1.46 o 4 3 3 16.85 19.16 2.08 o -4 4 3 3.64 -0.99 2.12 o -3 4 3 5.56 4.53 1.33 o -2 4 3 1.44 1.54 0.88 o -1 4 3 52.10 51.15 2.88 o 0 4 3 36.06 32.75 2.04 o 1 4 3 9.85 9.96 1.14 o 2 4 3 109.05 104.91 4.55 o 3 4 3 16.63 16.91 1.82 o -3 5 3 8.04 7.49 1.59 o -2 5 3 21.62 21.69 1.74 o -1 5 3 8.79 8.17 1.20 o 0 5 3 47.19 46.22 2.13 o 1 5 3 81.01 86.25 4.27 o 2 5 3 48.33 50.63 3.69 o 3 5 3 10.90 10.41 2.06 o -2 6 3 14.88 11.05 1.44 o -1 6 3 36.55 33.05 3.15 o 0 6 3 27.90 30.34 2.03 o 1 6 3 56.97 51.51 3.80 o 2 6 3 4.70 3.99 1.22 o -1 7 3 5.75 3.95 1.44 o 0 7 3 1.00 0.40 0.97 o 1 7 3 2.00 0.79 1.89 o 0 -1 4 786.49 750.29 4.14 o -4 0 4 0.14 -1.42 1.42 o -3 0 4 5.64 6.24 1.14 o -2 0 4 58.72 61.74 2.68 o -1 0 4 625.78 636.32 5.89 o 0 0 4 864.78 722.17 7.96 o 1 0 4 244.20 232.57 3.64 o 2 0 4 163.99 171.18 4.30 o 3 0 4 186.62 186.52 5.82 o 4 0 4 2.94 0.00 1.82 o -4 1 4 3.24 3.82 0.97 o -3 1 4 0.98 0.82 1.18 o -2 1 4 324.36 310.52 5.99 o -1 1 4 170.12 165.65 3.34 o 0 1 4 786.24 764.52 8.75 o 1 1 4 98.24 99.15 2.69 o 2 1 4 8.24 8.80 1.07 o 3 1 4 66.17 69.89 3.78 o 4 1 4 9.09 7.68 1.67 o -4 2 4 6.97 6.99 1.39 o -3 2 4 77.83 74.62 3.89 o -2 2 4 126.50 135.01 4.19 o -1 2 4 209.11 197.57 4.20 o 0 2 4 119.09 114.87 2.03 o 1 2 4 430.58 475.68 6.54 o 2 2 4 161.64 166.58 4.83 o 3 2 4 7.87 8.50 1.31 o 4 2 4 6.96 8.86 1.39 o -4 3 4 30.66 32.19 3.26 o -3 3 4 1.40 -0.17 0.99 o -2 3 4 42.06 42.69 2.77 o -1 3 4 8.40 6.80 0.82 o 0 3 4 369.85 402.03 4.55 o 1 3 4 59.31 55.73 2.68 o 2 3 4 25.35 26.76 2.30 o 3 3 4 54.01 55.89 3.71 o 4 3 4 0.50 -0.71 1.67 o -3 4 4 30.57 28.84 3.05 o -2 4 4 20.21 20.88 1.65 o -1 4 4 25.85 21.39 1.97 o 0 4 4 122.53 125.16 3.02 o 1 4 4 98.46 109.53 4.19 o 2 4 4 26.13 25.38 2.55 o 3 4 4 26.56 24.27 2.17 o -3 5 4 5.99 7.51 1.35 o -2 5 4 19.72 21.07 2.25 o -1 5 4 47.78 48.82 3.15 o 0 5 4 242.39 246.72 4.77 o 1 5 4 22.12 24.98 2.51 o 2 5 4 6.19 6.26 1.50 o 3 5 4 3.64 2.90 1.91 o -2 6 4 8.93 7.77 1.46 o -1 6 4 31.38 31.71 2.94 o 0 6 4 18.98 22.49 1.52 o 1 6 4 37.55 31.67 2.92 o 2 6 4 5.41 5.66 1.33 o -1 7 4 8.43 9.83 1.44 o 0 7 4 2.69 2.11 0.98 o 1 7 4 9.20 8.69 1.37 o 0 -1 5 165.88 166.34 2.47 o -4 0 5 4.15 1.12 2.02 o -3 0 5 7.84 7.40 1.33 o -2 0 5 61.43 59.62 2.83 o -1 0 5 44.82 40.45 1.76 o 0 0 5 3.00 -0.24 0.88 o 1 0 5 228.42 222.67 3.79 o 2 0 5 0.24 0.00 0.60 o 3 0 5 8.82 9.35 1.35 o 4 0 5 17.27 15.36 1.78 o -4 1 5 0.36 0.82 1.14 o -3 1 5 6.91 7.38 1.35 o -2 1 5 553.44 583.25 8.16 o -1 1 5 248.98 262.40 4.27 o 0 1 5 166.23 163.59 2.10 o 1 1 5 422.78 447.87 5.77 o 2 1 5 127.36 150.66 4.38 o 3 1 5 2.97 2.08 1.16 o 4 1 5 6.08 7.36 1.44 o -4 2 5 11.50 11.29 1.74 o -3 2 5 55.35 52.48 3.46 o -2 2 5 32.49 28.95 2.36 o -1 2 5 261.99 267.62 4.91 o 0 2 5 36.26 35.26 1.22 o 1 2 5 87.38 85.59 3.01 o 2 2 5 278.87 312.36 6.69 o 3 2 5 24.25 23.47 2.64 o 4 2 5 3.01 5.45 1.37 o -4 3 5 4.82 6.63 1.46 o -3 3 5 13.24 13.41 1.46 o -2 3 5 34.98 33.48 2.42 o -1 3 5 16.83 20.56 1.76 o 0 3 5 216.87 219.50 3.45 o 1 3 5 49.95 50.55 2.51 o 2 3 5 33.04 31.85 2.53 o 3 3 5 20.84 21.69 1.89 o 4 3 5 9.61 6.11 1.54 o -3 4 5 20.35 19.89 1.91 o -2 4 5 5.85 4.81 1.16 o -1 4 5 5.01 8.60 0.97 o 0 4 5 112.12 123.20 3.02 o 1 4 5 36.05 35.90 2.49 o 2 4 5 8.41 6.99 1.14 o 3 4 5 11.60 12.77 1.67 o -3 5 5 8.83 9.33 1.57 o -2 5 5 33.98 34.83 3.03 o -1 5 5 7.89 7.66 1.20 o 0 5 5 29.28 25.30 1.72 o 1 5 5 241.48 226.35 6.66 o 2 5 5 6.28 4.66 1.27 o 3 5 5 17.67 19.31 1.95 o -2 6 5 4.22 1.48 2.02 o -1 6 5 126.70 120.78 5.63 o 0 6 5 16.66 17.01 2.19 o 1 6 5 9.63 10.45 1.35 o 2 6 5 1.97 1.03 1.84 o -1 7 5 7.88 6.69 1.59 o 0 7 5 11.73 14.43 2.50 o 1 7 5 6.43 8.90 1.48 o 0 -1 6 263.01 244.59 2.71 o -4 0 6 9.68 8.22 1.31 o -3 0 6 230.58 226.98 6.19 o -2 0 6 855.87 887.83 9.86 o -1 0 6 229.29 202.60 3.70 o 0 0 6 53.28 39.89 1.21 o 1 0 6 305.61 311.26 4.74 o 2 0 6 9.33 11.54 0.99 o 3 0 6 13.96 14.03 1.42 o 4 0 6 9.14 9.93 1.63 o -4 1 6 0.86 1.39 1.80 o -3 1 6 79.88 80.91 4.06 o -2 1 6 69.36 61.68 2.94 o -1 1 6 38.36 33.57 1.70 o 0 1 6 263.27 239.98 5.48 o 1 1 6 44.95 44.52 1.97 o 2 1 6 63.21 65.45 2.96 o 3 1 6 18.11 20.10 2.38 o 4 1 6 2.06 2.72 2.00 o -4 2 6 9.21 9.74 1.46 o -3 2 6 17.42 16.71 1.54 o -2 2 6 29.17 34.83 2.40 o -1 2 6 1.52 1.78 0.45 o 0 2 6 295.21 293.04 3.58 o 1 2 6 304.24 342.58 5.86 o 2 2 6 69.19 80.97 3.56 o 3 2 6 13.43 13.28 1.44 o 4 2 6 13.91 15.88 2.02 o -4 3 6 30.44 23.04 2.32 o -3 3 6 0.29 0.19 1.01 o -2 3 6 21.62 20.15 2.02 o -1 3 6 174.31 174.55 4.73 o 0 3 6 104.10 107.41 2.51 o 1 3 6 53.26 53.51 2.68 o 2 3 6 5.95 3.30 1.12 o 3 3 6 66.45 70.40 4.36 o 4 3 6 2.66 0.28 2.60 o -3 4 6 3.59 5.77 1.35 o -2 4 6 14.27 13.62 1.46 o -1 4 6 41.53 37.02 2.66 o 0 4 6 27.08 25.07 2.23 o 1 4 6 53.02 53.42 3.22 o 2 4 6 23.03 20.13 1.85 o 3 4 6 7.33 9.40 1.74 o -3 5 6 6.60 3.88 1.65 o -2 5 6 7.62 7.10 1.39 o -1 5 6 9.26 11.59 1.39 o 0 5 6 80.18 73.70 2.73 o 1 5 6 64.42 60.10 3.63 o 2 5 6 28.88 30.53 2.90 o 3 5 6 16.37 19.20 1.89 o -2 6 6 16.08 16.35 1.78 o -1 6 6 22.72 26.26 2.94 o 0 6 6 46.39 45.25 2.42 o 1 6 6 4.53 0.00 1.67 o 2 6 6 4.78 4.78 1.16 o -1 7 6 1.11 1.09 1.44 o 0 7 6 6.59 4.35 1.37 o 1 7 6 13.60 17.91 2.15 o 0 -1 7 205.57 195.93 3.13 o -4 0 7 0.01 2.02 1.39 o -3 0 7 21.80 22.74 2.32 o -2 0 7 222.80 221.06 5.12 o -1 0 7 1.32 1.18 0.54 o 0 0 7 921.03 848.23 9.92 o 1 0 7 546.91 530.01 6.51 o 2 0 7 183.98 182.97 4.73 o 3 0 7 9.12 9.18 1.18 o 4 0 7 10.06 10.32 1.72 o -4 1 7 2.64 4.20 1.14 o -3 1 7 28.16 24.57 2.53 o -2 1 7 194.05 198.27 4.92 o -1 1 7 263.14 257.69 4.63 o 0 1 7 205.42 191.66 2.59 o 1 1 7 84.43 89.90 2.86 o 2 1 7 107.13 111.82 3.91 o 3 1 7 20.74 24.40 2.57 o 4 1 7 1.94 2.49 1.91 o -4 2 7 10.40 8.58 1.50 o -3 2 7 25.66 24.18 2.36 o -2 2 7 28.97 28.91 2.21 o -1 2 7 10.28 9.20 0.84 o 0 2 7 518.98 545.57 11.86 o 1 2 7 312.65 296.65 5.58 o 2 2 7 19.90 23.37 2.08 o 3 2 7 25.82 23.97 2.51 o 4 2 7 14.19 13.30 1.97 o -4 3 7 0.14 -0.71 1.67 o -3 3 7 3.21 1.61 1.74 o -2 3 7 11.67 10.64 1.22 o -1 3 7 248.77 261.23 5.81 o 0 3 7 137.89 131.58 2.81 o 1 3 7 49.76 52.78 2.70 o 2 3 7 46.25 41.01 3.09 o 3 3 7 3.59 1.74 1.69 o -3 4 7 13.95 15.28 1.65 o -2 4 7 2.24 2.00 1.24 o -1 4 7 94.40 104.22 4.19 o 0 4 7 4.71 6.68 0.67 o 1 4 7 22.89 21.91 2.19 o 2 4 7 94.52 95.73 4.49 o 3 4 7 44.31 38.48 3.63 o -3 5 7 3.45 3.15 2.04 o -2 5 7 43.12 43.41 3.37 o -1 5 7 115.18 109.23 4.90 o 0 5 7 16.14 16.75 2.74 o 1 5 7 23.22 24.31 2.45 o 2 5 7 7.15 8.84 1.37 o 3 5 7 5.36 3.84 1.63 o -2 6 7 14.52 15.06 1.85 o -1 6 7 4.93 2.98 1.44 o 0 6 7 39.91 32.59 3.25 o 1 6 7 9.38 10.10 1.37 o 2 6 7 5.41 6.33 1.48 o -1 7 7 2.28 2.49 1.84 o 0 7 7 5.21 4.52 1.18 o 1 7 7 4.63 7.51 1.52 o 0 -1 8 271.75 261.23 3.18 o -4 0 8 1.42 -0.21 1.67 o -3 0 8 17.52 15.58 1.37 o -2 0 8 27.33 26.72 2.17 o -1 0 8 35.71 37.82 1.91 o 0 0 8 145.44 122.79 2.26 o 1 0 8 0.45 0.34 0.69 o 2 0 8 6.61 5.56 0.97 o 3 0 8 19.55 17.62 1.54 o 4 0 8 64.69 68.68 4.53 o -4 1 8 4.69 -0.21 2.06 o -3 1 8 91.64 97.51 4.40 o -2 1 8 32.84 37.00 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