#------------------------------------------------------------------------------ #$Date: 2010-12-22 21:36:50 +0200 (Wed, 22 Dec 2010) $ #$Revision: 5269 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2227474.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2227474_Fobs loop_ _publ_author_name 'Li, Dongmei' 'Tian, Zhongzhen' 'Wang, Gaolei' 'Wei, Peifeng' 'Zhang, Yanming' _publ_section_title ; (E)-1-(2,2-Dimethoxyethyl)-2-(nitromethylidene)imidazolidine ; _journal_coeditor_code HB5567 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2216 _journal_volume 66 _journal_year 2010 _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 99.953 _cell_angle_gamma 90.000 _cell_length_a 10.4445 _cell_length_b 6.8676 _cell_length_c 14.4409 _exptl_crystal_F_000 464.00 _reflns_d_resolution_high 0.7667 _[local]_cod_data_source_file hb5567Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' weipeifeng01 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 115.98 _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 2858.81 2933.65 50.05 o 2 0 0 770.15 777.71 6.63 o 3 0 0 481.13 510.83 4.67 o 4 0 0 3143.65 3531.42 29.11 o 5 0 0 1.04 -0.15 0.15 o 6 0 0 980.58 1062.41 8.61 o 7 0 0 51.11 42.66 0.91 o 8 0 0 8.03 5.96 0.62 o 9 0 0 1.05 1.51 0.46 o 10 0 0 136.99 134.36 2.63 o 11 0 0 134.71 123.76 2.63 o 12 0 0 1.09 1.02 0.96 o 13 0 0 2.17 1.55 0.84 o 1 1 0 1888.99 1784.66 17.53 o 2 1 0 869.99 846.09 5.13 o 3 1 0 110.47 108.96 0.91 o 4 1 0 123.23 132.45 0.96 o 5 1 0 1074.19 1082.87 6.05 o 6 1 0 46.45 35.77 0.64 o 7 1 0 53.30 63.76 0.95 o 8 1 0 136.99 137.83 1.50 o 9 1 0 137.50 148.80 1.88 o 10 1 0 184.92 181.20 2.72 o 11 1 0 9.22 11.03 0.72 o 12 1 0 0.49 0.43 0.44 o 13 1 0 3.12 4.19 0.68 o 1 2 0 7547.06 7195.15 86.76 o 2 2 0 1728.72 1731.89 14.72 o 3 2 0 31.20 40.37 0.52 o 4 2 0 0.17 -0.13 0.13 o 5 2 0 402.28 421.92 2.58 o 6 2 0 20.45 21.97 0.48 o 7 2 0 172.01 170.88 1.73 o 8 2 0 70.47 73.70 1.11 o 9 2 0 9.33 8.38 0.53 o 10 2 0 70.73 67.25 1.69 o 11 2 0 2.32 2.86 0.52 o 12 2 0 0.01 -0.39 0.43 o 13 2 0 0.76 0.93 0.56 o 1 3 0 0.06 2.04 0.57 o 2 3 0 69.95 75.84 0.94 o 3 3 0 356.58 335.69 3.31 o 4 3 0 652.76 663.45 5.44 o 5 3 0 1012.53 1033.43 9.49 o 6 3 0 47.15 56.95 1.05 o 7 3 0 140.08 132.48 1.81 o 8 3 0 95.92 100.36 1.35 o 9 3 0 70.31 72.54 1.21 o 10 3 0 8.62 8.58 0.63 o 11 3 0 6.77 7.11 0.61 o 12 3 0 4.27 3.46 0.79 o 0 4 0 1525.95 1663.11 29.75 o 2 4 0 410.99 440.80 9.32 o 3 4 0 36.20 40.19 0.67 o 4 4 0 125.72 121.77 1.53 o 5 4 0 11.86 15.72 1.15 o 6 4 0 16.17 19.40 0.80 o 7 4 0 75.88 79.35 1.58 o 8 4 0 12.78 12.95 1.42 o 9 4 0 5.24 5.38 1.05 o 10 4 0 20.71 19.56 1.32 o 11 4 0 5.03 2.24 0.71 o 1 5 0 11.15 10.20 1.25 o 3 5 0 24.22 20.28 0.62 o 4 5 0 27.91 30.10 0.80 o 5 5 0 50.53 49.03 1.02 o 6 5 0 4.05 4.32 0.48 o 7 5 0 0.10 -0.41 0.41 o 8 5 0 15.29 13.66 0.99 o 9 5 0 2.11 1.30 0.74 o 10 5 0 2.65 3.10 0.76 o 11 5 0 0.17 -0.45 1.02 o 0 6 0 1634.30 1665.41 30.82 o 2 6 0 15.18 11.76 2.95 o 3 6 0 4.01 3.66 0.43 o 4 6 0 36.14 36.80 0.91 o 5 6 0 1.10 0.43 0.37 o 6 6 0 12.73 11.47 0.79 o 7 6 0 2.33 2.11 0.51 o 8 6 0 0.73 0.18 0.65 o 9 6 0 0.14 0.43 1.13 o 2 7 0 2.06 2.25 0.68 o 3 7 0 5.24 7.08 0.69 o 4 7 0 1.24 0.36 0.33 o 5 7 0 23.12 24.33 0.99 o 6 7 0 0.77 1.05 0.43 o 7 7 0 0.45 0.03 0.62 o 8 7 0 0.36 0.45 1.02 o 2 8 0 0.77 0.29 0.85 o 3 8 0 0.56 1.10 0.96 o 4 8 0 3.31 3.56 0.48 o 5 8 0 0.01 -0.91 0.91 o 6 8 0 0.57 1.47 1.25 o -13 1 1 0.17 0.77 0.70 o -12 1 1 10.76 12.87 0.91 o -11 1 1 0.13 0.14 0.35 o -10 1 1 5.04 3.39 0.47 o -9 1 1 43.06 39.63 1.04 o -8 1 1 3.49 2.92 0.28 o -7 1 1 86.44 103.17 1.15 o -6 1 1 937.83 987.81 5.39 o -5 1 1 1243.96 1288.26 7.09 o -4 1 1 0.63 0.11 0.09 o -3 1 1 975.91 918.49 6.04 o -2 1 1 1039.57 964.92 6.25 o -1 1 1 117.37 118.51 1.29 o 1 1 1 168.57 211.69 2.23 o 2 1 1 0.12 0.34 0.08 o 3 1 1 3017.53 2972.43 16.57 o 4 1 1 544.46 598.60 3.31 o 5 1 1 0.12 0.08 0.11 o 6 1 1 152.98 121.64 1.17 o 7 1 1 3.17 4.14 0.30 o 8 1 1 3.71 3.68 0.34 o 9 1 1 11.81 7.42 0.52 o 10 1 1 25.20 21.17 1.05 o 11 1 1 0.06 0.36 0.38 o 12 1 1 1.10 1.05 0.44 o 13 1 1 0.00 -0.40 0.44 o -13 2 1 2.35 0.83 0.60 o -12 2 1 4.10 3.12 0.98 o -11 2 1 1.36 2.47 0.54 o -10 2 1 139.24 135.13 2.21 o -9 2 1 26.24 22.84 0.71 o -8 2 1 71.31 80.78 1.27 o -7 2 1 83.99 73.08 1.02 o -6 2 1 331.93 327.03 2.45 o -5 2 1 154.67 183.28 1.31 o -4 2 1 6.69 3.99 0.22 o -3 2 1 258.18 242.08 2.01 o -2 2 1 2314.78 2331.93 14.98 o -1 2 1 11438.54 10778.48 187.95 o 0 2 1 13450.30 12948.91 222.70 o 1 2 1 252.06 244.72 3.58 o 2 2 1 1438.13 1522.82 10.60 o 3 2 1 0.01 1.35 0.29 o 4 2 1 1016.47 1021.56 7.31 o 5 2 1 416.06 435.38 2.80 o 6 2 1 134.47 158.23 1.46 o 7 2 1 15.62 14.29 0.53 o 8 2 1 101.42 97.30 1.50 o 9 2 1 30.65 28.99 0.86 o 10 2 1 188.23 186.26 2.76 o 11 2 1 2.91 2.27 0.50 o 12 2 1 27.10 30.94 1.44 o -12 3 1 1.99 1.80 0.62 o -11 3 1 0.05 0.02 0.42 o -10 3 1 3.10 3.17 0.47 o -9 3 1 11.88 10.83 0.64 o -8 3 1 1.86 1.84 0.38 o -7 3 1 2.04 2.11 0.47 o -6 3 1 9.47 5.81 0.46 o -5 3 1 10.87 8.61 0.51 o -4 3 1 60.72 68.33 0.90 o -3 3 1 6.16 4.65 0.22 o -2 3 1 950.86 968.79 8.87 o -1 3 1 267.46 271.89 4.09 o 0 3 1 91.47 103.79 2.00 o 2 3 1 0.83 1.07 0.19 o 3 3 1 15.38 15.95 0.45 o 4 3 1 74.58 62.40 0.87 o 5 3 1 7.08 4.38 0.41 o 6 3 1 0.74 0.72 0.25 o 7 3 1 23.13 24.74 0.78 o 8 3 1 0.00 -0.21 0.21 o 9 3 1 17.50 17.53 0.68 o 10 3 1 0.42 0.70 0.33 o 11 3 1 9.77 10.27 0.72 o 12 3 1 3.52 4.17 0.62 o -12 4 1 1.11 2.33 1.00 o -11 4 1 14.73 13.99 1.19 o -10 4 1 17.55 16.06 1.17 o -9 4 1 27.91 27.76 1.31 o -8 4 1 18.13 17.05 1.21 o -7 4 1 21.51 25.13 1.07 o -6 4 1 71.57 64.01 1.54 o -5 4 1 18.33 24.06 0.70 o -4 4 1 120.31 114.75 1.46 o -3 4 1 27.90 27.89 0.65 o -2 4 1 451.87 454.52 7.71 o -1 4 1 1504.37 1494.75 19.05 o 0 4 1 3381.18 3351.10 41.20 o 2 4 1 606.88 590.00 6.46 o 3 4 1 30.30 32.52 0.60 o 4 4 1 268.54 250.35 2.88 o 5 4 1 83.56 88.46 1.51 o 6 4 1 74.36 67.48 1.40 o 7 4 1 0.38 0.21 0.33 o 8 4 1 2.21 1.15 0.51 o 9 4 1 18.62 22.42 1.30 o 10 4 1 32.03 31.09 1.52 o 11 4 1 3.17 1.85 0.72 o -11 5 1 0.00 0.57 1.02 o -10 5 1 11.02 11.43 1.09 o -9 5 1 1.62 0.94 0.55 o -8 5 1 8.25 7.17 0.76 o -7 5 1 55.44 56.40 1.43 o -6 5 1 196.70 196.33 2.75 o -5 5 1 40.37 41.01 1.14 o -4 5 1 22.01 24.26 0.74 o -3 5 1 4.89 5.24 0.39 o -2 5 1 65.14 71.51 2.03 o -1 5 1 80.34 73.13 2.44 o 0 5 1 1.23 0.97 0.57 o 1 5 1 0.27 0.14 0.29 o 2 5 1 6.87 5.31 1.30 o 3 5 1 108.93 112.78 1.93 o 4 5 1 56.24 55.64 1.39 o 5 5 1 4.80 5.17 0.43 o 6 5 1 2.24 2.29 0.39 o 7 5 1 17.55 15.20 0.95 o 8 5 1 16.73 15.45 1.04 o 9 5 1 9.40 10.76 0.98 o 10 5 1 5.87 6.22 0.89 o -10 6 1 1.87 2.68 0.95 o -9 6 1 0.02 -0.47 0.52 o -8 6 1 0.11 0.77 0.54 o -7 6 1 26.53 27.98 1.74 o -6 6 1 14.42 14.29 1.79 o -5 6 1 20.38 21.38 0.88 o -4 6 1 1.59 1.08 0.31 o -3 6 1 9.22 9.52 0.62 o -2 6 1 2.52 4.10 0.76 o -1 6 1 6.81 7.33 0.96 o 0 6 1 4.14 5.72 1.08 o 1 6 1 9.97 10.88 1.47 o 2 6 1 15.07 12.75 1.08 o 3 6 1 17.00 16.07 0.74 o 4 6 1 17.08 15.54 1.15 o 5 6 1 2.46 1.79 0.40 o 6 6 1 21.38 22.04 0.95 o 7 6 1 4.10 5.66 0.60 o 8 6 1 9.26 9.93 0.84 o 9 6 1 0.60 0.58 0.79 o -8 7 1 7.75 6.69 1.70 o -7 7 1 7.32 7.99 0.81 o -6 7 1 7.46 5.30 0.82 o -5 7 1 58.73 60.38 1.67 o -4 7 1 4.91 4.85 0.49 o -3 7 1 9.25 11.24 0.81 o -2 7 1 13.63 10.31 1.59 o -1 7 1 18.07 19.15 2.15 o 0 7 1 0.05 -0.36 0.52 o 1 7 1 8.43 8.95 1.59 o 2 7 1 18.17 22.64 1.56 o 3 7 1 0.73 -0.08 0.28 o 4 7 1 8.06 9.52 0.75 o 5 7 1 13.32 13.34 0.84 o 6 7 1 0.10 -0.37 0.37 o 7 7 1 11.81 14.39 2.15 o 8 7 1 1.90 3.06 1.36 o -6 8 1 0.01 0.91 1.13 o -5 8 1 0.64 0.36 0.57 o -4 8 1 0.15 0.15 0.32 o -3 8 1 2.63 3.34 0.60 o -2 8 1 4.91 3.77 0.52 o -1 8 1 78.91 87.06 4.31 o 0 8 1 47.32 48.51 3.29 o 2 8 1 2.60 3.85 0.57 o 3 8 1 0.18 -0.45 0.45 o 4 8 1 8.59 9.86 0.66 o 5 8 1 0.03 0.57 1.02 o -13 0 2 26.85 38.76 2.61 o -12 0 2 1.65 2.40 0.79 o -11 0 2 21.89 14.93 1.07 o -10 0 2 363.27 373.61 5.10 o -9 0 2 156.06 164.16 3.86 o -8 0 2 57.96 65.51 1.37 o -7 0 2 654.68 655.35 5.17 o -6 0 2 1606.82 1715.04 12.13 o -5 0 2 192.73 170.10 1.65 o -4 0 2 116.55 111.90 1.15 o -3 0 2 2741.68 2680.15 19.89 o -2 0 2 11916.96 12157.43 101.28 o -1 0 2 292.13 275.59 10.61 o 0 0 2 7901.37 7770.38 132.96 o 1 0 2 76.09 51.55 0.76 o 2 0 2 12647.66 12734.01 137.30 o 3 0 2 819.92 759.81 6.05 o 4 0 2 4146.28 4362.40 32.51 o 5 0 2 1217.23 1322.79 10.44 o 6 0 2 298.11 279.66 2.86 o 7 0 2 0.71 1.42 0.35 o 8 0 2 7.46 6.68 0.67 o 9 0 2 268.22 261.62 3.94 o 10 0 2 74.00 74.03 1.95 o 11 0 2 21.30 25.18 1.70 o 12 0 2 25.08 25.44 4.31 o 13 0 2 5.98 6.76 1.06 o -13 1 2 9.47 12.36 0.96 o -12 1 2 0.16 0.00 0.41 o -11 1 2 7.61 7.85 0.69 o -10 1 2 54.98 53.88 1.23 o -9 1 2 6.02 4.99 0.40 o -8 1 2 89.62 81.40 1.02 o -7 1 2 72.22 81.19 1.01 o -6 1 2 242.56 252.05 1.73 o -5 1 2 435.97 450.56 2.96 o -4 1 2 374.17 400.05 2.30 o -3 1 2 612.67 605.67 4.44 o -2 1 2 357.59 357.58 2.68 o -1 1 2 3.19 4.08 0.15 o 0 1 2 4153.85 4283.29 42.31 o 1 1 2 6172.65 6028.19 51.63 o 2 1 2 496.44 455.92 3.12 o 3 1 2 768.41 780.76 4.61 o 4 1 2 430.06 445.75 2.89 o 5 1 2 55.83 61.87 0.76 o 6 1 2 87.29 89.74 1.05 o 7 1 2 119.07 119.35 1.33 o 8 1 2 98.95 94.28 1.32 o 9 1 2 56.57 58.21 1.26 o 10 1 2 20.82 18.36 0.87 o 11 1 2 15.41 14.13 0.82 o 12 1 2 7.15 8.07 0.68 o -13 2 2 3.25 4.05 0.86 o -12 2 2 5.38 8.53 0.86 o -11 2 2 14.42 10.78 0.84 o -10 2 2 7.60 7.30 0.57 o -9 2 2 50.98 51.19 1.05 o -8 2 2 366.83 371.84 3.18 o -7 2 2 78.17 82.50 1.09 o -6 2 2 58.58 58.89 0.82 o -5 2 2 35.34 32.84 0.53 o -4 2 2 61.52 55.95 0.71 o -3 2 2 771.06 752.72 6.06 o -2 2 2 290.93 263.03 2.56 o -1 2 2 2095.96 2150.52 32.34 o 0 2 2 18.63 16.76 0.61 o 1 2 2 5.74 5.79 0.17 o 2 2 2 479.56 458.18 3.46 o 3 2 2 9.12 11.40 0.35 o 4 2 2 1315.71 1359.65 8.23 o 5 2 2 85.16 89.15 0.90 o 6 2 2 55.70 52.05 0.82 o 7 2 2 2.42 3.73 0.35 o 8 2 2 91.40 92.14 3.16 o 9 2 2 29.04 28.59 0.85 o 10 2 2 58.24 58.91 1.47 o 11 2 2 26.54 26.79 1.14 o 12 2 2 0.00 0.35 0.45 o -12 3 2 3.52 3.91 0.70 o -11 3 2 1.01 0.83 0.45 o -10 3 2 7.25 7.42 0.72 o -9 3 2 151.52 145.04 2.19 o -8 3 2 223.87 224.18 3.45 o -7 3 2 522.07 540.81 6.62 o -6 3 2 17.26 19.48 0.73 o -5 3 2 30.92 39.53 1.02 o -4 3 2 5.59 9.15 0.37 o -3 3 2 114.43 117.82 1.28 o -2 3 2 0.13 0.92 0.19 o -1 3 2 2673.63 2761.45 56.75 o 0 3 2 36.48 32.90 2.55 o 1 3 2 0.02 -0.13 0.16 o 2 3 2 2023.23 2112.80 16.20 o 3 3 2 8.72 12.49 0.44 o 4 3 2 12.21 12.36 0.59 o 5 3 2 18.24 17.13 0.76 o 6 3 2 61.61 67.38 1.19 o 7 3 2 105.42 112.08 1.76 o 8 3 2 73.53 69.36 1.11 o 9 3 2 14.68 13.86 0.62 o 10 3 2 14.46 12.46 0.64 o 11 3 2 9.42 8.94 0.69 o 12 3 2 3.72 4.15 0.62 o -12 4 2 4.63 7.97 1.27 o -11 4 2 3.38 3.83 0.78 o -10 4 2 18.33 14.48 1.13 o -9 4 2 0.04 0.41 0.50 o -8 4 2 231.45 229.44 4.94 o -7 4 2 43.96 42.92 1.37 o -6 4 2 10.13 10.91 0.74 o -5 4 2 0.30 0.20 0.24 o -4 4 2 85.68 74.67 1.29 o -3 4 2 347.87 349.85 3.13 o -2 4 2 3.76 7.58 0.35 o -1 4 2 121.56 111.70 2.36 o 0 4 2 44.93 36.26 2.15 o 1 4 2 348.51 368.91 5.62 o 2 4 2 216.45 237.69 2.20 o 3 4 2 76.29 76.62 1.48 o 4 4 2 314.12 318.04 4.16 o 5 4 2 124.16 121.78 1.88 o 6 4 2 70.92 64.35 1.38 o 7 4 2 0.00 0.07 0.27 o 8 4 2 17.31 16.68 0.78 o 9 4 2 9.48 7.67 0.60 o 10 4 2 2.99 2.32 0.51 o 11 4 2 0.82 -0.17 0.76 o -11 5 2 0.94 0.45 1.02 o -10 5 2 6.40 7.77 0.92 o -9 5 2 2.85 1.96 0.50 o -8 5 2 0.08 0.56 0.43 o -7 5 2 16.29 17.47 0.91 o -6 5 2 15.48 14.01 1.43 o -5 5 2 5.82 5.10 0.56 o -4 5 2 1.82 1.34 0.33 o -3 5 2 12.49 9.34 0.41 o -2 5 2 13.86 10.37 0.67 o -1 5 2 68.54 70.98 1.95 o 0 5 2 51.01 49.15 4.36 o 1 5 2 52.05 53.96 1.80 o 2 5 2 3.99 3.47 0.25 o 3 5 2 51.46 51.13 1.11 o 4 5 2 2.09 1.03 0.30 o 5 5 2 1.67 1.41 0.33 o 6 5 2 29.06 28.17 1.31 o 7 5 2 17.70 15.87 0.89 o 8 5 2 5.19 4.11 0.65 o 9 5 2 1.25 0.59 0.59 o 10 5 2 7.77 8.39 1.00 o -10 6 2 18.74 19.72 2.72 o -9 6 2 4.33 2.15 1.19 o -8 6 2 30.25 29.02 1.34 o -7 6 2 32.75 31.92 1.26 o -6 6 2 18.38 17.64 1.19 o -5 6 2 11.15 9.97 0.69 o -4 6 2 0.00 -0.25 0.25 o -3 6 2 55.59 54.04 4.08 o -2 6 2 213.39 206.44 3.40 o -1 6 2 4.21 4.75 0.80 o 0 6 2 187.32 180.21 3.76 o 1 6 2 2.80 1.81 0.64 o 2 6 2 105.28 96.56 4.07 o 3 6 2 1.45 1.04 0.36 o 4 6 2 202.83 202.91 3.24 o 5 6 2 7.47 7.18 0.54 o 6 6 2 3.01 2.62 0.47 o 7 6 2 1.06 0.53 0.40 o 8 6 2 1.77 3.11 0.79 o 9 6 2 0.52 0.45 1.02 o -8 7 2 8.08 9.97 1.93 o -7 7 2 24.45 23.00 2.48 o -6 7 2 0.08 0.63 0.42 o -5 7 2 0.14 -0.03 0.37 o -4 7 2 9.84 9.93 0.65 o -3 7 2 2.10 0.34 0.62 o -2 7 2 0.45 0.36 0.34 o -1 7 2 13.16 14.28 1.93 o 0 7 2 12.32 12.13 1.81 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