#------------------------------------------------------------------------------ #$Date: 2009-10-12 18:56:40 +0300 (Mon, 12 Oct 2009) $ #$Revision: 830 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2223253.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_2223253_Fobs loop_ _publ_author_name 'Zhou, Meng' 'Li, Rui' 'Ding, Zhen-Yu' _publ_section_title ; 2,2-Dimethyl-5-[(3-nitroanilino)methylene]-1,3-dioxane-4,6-dione ; _journal_coeditor_code ZQ2002 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2171 _journal_volume 65 _journal_year 2009 _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 113.864 _cell_angle_gamma 90.000 _cell_length_a 11.7900 _cell_length_b 8.7699 _cell_length_c 14.0614 _exptl_crystal_F_000 608.00 _reflns_d_resolution_high 0.7683 _[local]_cod_data_source_file zq2002Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 090706c_0m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 166.22 _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 2 0 0 7260.36 6367.27 81.76 o 3 0 0 1712.38 1782.97 23.53 o 4 0 0 5664.18 5844.90 149.45 o 5 0 0 303.23 319.95 3.57 o 6 0 0 2559.19 2942.76 76.15 o 7 0 0 680.12 737.88 11.38 o 8 0 0 64.18 59.92 2.40 o 9 0 0 11.48 3.77 0.92 o 10 0 0 4.72 3.25 1.00 o 12 0 0 0.15 -0.36 1.10 o 13 0 0 0.71 0.10 1.20 o 14 0 0 17.90 15.87 2.62 o 1 1 0 253.69 260.15 2.64 o 2 1 0 4419.48 4350.77 42.08 o 3 1 0 41.11 31.85 0.41 o 4 1 0 458.69 448.09 2.64 o 5 1 0 679.76 675.02 3.83 o 6 1 0 1472.78 1526.69 8.06 o 7 1 0 84.50 100.67 1.93 o 8 1 0 3.29 2.21 0.42 o 9 1 0 2.09 2.32 0.49 o 10 1 0 27.62 20.84 1.40 o 11 1 0 0.00 -0.19 0.66 o 12 1 0 1.00 1.04 0.95 o 13 1 0 0.53 0.74 1.28 o 0 2 0 26096.80 26185.93 310.85 o 1 2 0 3114.18 3041.74 21.17 o 2 2 0 11345.23 11226.42 69.97 o 3 2 0 1192.74 1223.61 7.61 o 4 2 0 1591.64 1695.62 11.45 o 5 2 0 259.57 297.52 2.45 o 6 2 0 38.34 44.53 0.75 o 7 2 0 130.36 139.98 1.78 o 8 2 0 66.46 70.60 2.16 o 9 2 0 18.54 11.42 1.06 o 10 2 0 4.32 4.24 0.87 o 11 2 0 10.61 7.97 1.38 o 12 2 0 10.01 11.40 1.33 o 13 2 0 0.08 1.77 0.90 o 1 3 0 170.39 171.54 2.30 o 2 3 0 2764.63 2771.13 19.57 o 3 3 0 1204.29 1241.66 8.06 o 4 3 0 123.78 136.34 1.32 o 5 3 0 1079.42 1103.22 6.73 o 6 3 0 1039.32 1065.42 6.63 o 7 3 0 0.15 0.26 0.28 o 8 3 0 2.83 2.43 0.81 o 9 3 0 19.60 11.90 3.06 o 10 3 0 40.37 37.04 4.14 o 11 3 0 74.18 57.32 3.91 o 12 3 0 6.78 6.88 1.15 o 13 3 0 0.85 3.86 1.07 o 0 4 0 3608.70 3732.43 44.71 o 1 4 0 0.21 1.91 1.35 o 2 4 0 835.99 839.10 6.79 o 3 4 0 18.17 10.96 0.73 o 4 4 0 473.79 444.27 3.21 o 5 4 0 22.19 19.01 0.78 o 6 4 0 39.63 48.10 1.42 o 7 4 0 17.65 15.65 0.84 o 8 4 0 233.61 229.44 4.36 o 9 4 0 1.97 2.14 0.75 o 10 4 0 8.37 6.91 1.08 o 11 4 0 174.58 155.88 4.70 o 12 4 0 2.51 2.56 0.98 o 13 4 0 10.19 10.57 2.82 o 1 5 0 142.90 139.97 3.54 o 2 5 0 385.47 410.57 4.91 o 3 5 0 930.90 923.45 7.70 o 4 5 0 300.70 306.12 3.03 o 5 5 0 20.82 18.58 0.99 o 6 5 0 36.66 39.29 1.01 o 7 5 0 35.20 31.78 1.19 o 8 5 0 2.44 6.36 1.93 o 9 5 0 1.00 0.67 0.68 o 10 5 0 27.85 29.47 1.79 o 11 5 0 79.24 77.94 3.97 o 12 5 0 55.49 61.33 2.77 o 0 6 0 198.58 202.19 4.62 o 1 6 0 592.60 608.70 11.58 o 2 6 0 7.97 6.32 0.56 o 3 6 0 28.47 28.54 1.05 o 4 6 0 249.54 230.82 2.69 o 5 6 0 113.07 108.67 1.79 o 6 6 0 307.87 300.49 3.70 o 7 6 0 1.90 1.54 0.52 o 8 6 0 51.92 44.20 2.17 o 9 6 0 92.62 88.36 2.96 o 10 6 0 21.42 23.65 1.73 o 11 6 0 13.23 10.53 1.43 o 1 7 0 92.01 102.47 2.41 o 2 7 0 126.05 120.65 2.65 o 3 7 0 48.03 44.72 1.92 o 4 7 0 1.97 4.23 0.70 o 5 7 0 149.21 141.69 2.21 o 6 7 0 5.82 6.12 0.63 o 7 7 0 5.10 4.22 0.68 o 8 7 0 13.62 15.11 1.13 o 9 7 0 0.49 -0.10 1.18 o 10 7 0 3.31 1.64 0.92 o 11 7 0 3.05 4.00 1.57 o 0 8 0 54.44 44.03 2.52 o 1 8 0 84.30 75.43 2.24 o 2 8 0 20.91 19.66 1.03 o 3 8 0 4.64 2.83 0.58 o 4 8 0 27.60 28.62 1.08 o 5 8 0 21.02 17.44 1.25 o 6 8 0 55.00 48.95 1.72 o 7 8 0 24.12 23.60 1.87 o 8 8 0 0.13 0.13 0.80 o 9 8 0 33.19 30.49 2.28 o 10 8 0 22.15 25.40 2.78 o 1 9 0 6.53 10.36 2.15 o 2 9 0 25.71 28.39 2.11 o 3 9 0 1.68 1.35 0.57 o 4 9 0 2.02 1.39 0.59 o 5 9 0 28.06 24.90 1.14 o 6 9 0 4.50 4.79 0.83 o 7 9 0 23.96 18.68 1.26 o 8 9 0 0.01 0.45 0.62 o 0 10 0 12.36 11.80 1.88 o 1 10 0 0.01 0.19 0.76 o 2 10 0 0.50 0.58 0.73 o 3 10 0 0.21 0.18 0.68 o 4 10 0 4.43 6.53 0.90 o 5 10 0 14.34 15.12 1.18 o 6 10 0 17.54 18.78 1.76 o 1 11 0 11.10 11.48 1.45 o 2 11 0 85.21 86.44 3.00 o 3 11 0 0.58 0.84 0.83 o -14 1 1 0.02 1.31 1.17 o -13 1 1 69.20 63.08 4.01 o -12 1 1 0.15 0.20 1.12 o -11 1 1 156.90 147.76 3.57 o -10 1 1 33.58 41.92 1.78 o -9 1 1 32.12 35.46 1.17 o -8 1 1 18.28 29.97 1.01 o -7 1 1 40.58 52.78 0.86 o -6 1 1 1208.93 1373.31 8.15 o -5 1 1 196.13 217.80 1.78 o -4 1 1 78.14 45.02 0.67 o -3 1 1 2209.83 2163.86 13.39 o -2 1 1 5596.31 5261.04 40.77 o -1 1 1 331.82 319.21 3.23 o 0 1 1 490.34 474.26 2.83 o 1 1 1 84.98 100.84 1.60 o 2 1 1 8455.59 8297.48 88.19 o 3 1 1 6762.90 6567.52 57.27 o 4 1 1 1552.65 1618.72 10.13 o 5 1 1 518.28 577.45 3.76 o 6 1 1 6.84 12.68 0.61 o 7 1 1 0.79 0.77 0.31 o 8 1 1 84.42 90.34 1.89 o 9 1 1 159.35 140.25 2.54 o 10 1 1 195.67 176.87 3.91 o 11 1 1 1.03 2.81 0.82 o 12 1 1 0.28 1.06 0.73 o 13 1 1 5.92 6.77 1.70 o -14 2 1 5.55 1.14 1.60 o -13 2 1 9.84 8.07 1.24 o -12 2 1 14.49 16.13 1.44 o -11 2 1 151.41 132.48 3.45 o -10 2 1 86.95 70.46 2.36 o -9 2 1 5.87 7.40 0.91 o -8 2 1 42.72 42.71 1.23 o -7 2 1 83.77 85.66 1.16 o -6 2 1 3016.03 3226.28 19.22 o -5 2 1 95.19 100.32 1.08 o -4 2 1 2599.02 2618.57 16.20 o -3 2 1 3043.88 3134.57 21.96 o -2 2 1 1128.64 1111.35 8.20 o -1 2 1 2015.95 1944.23 13.77 o 0 2 1 27629.91 27318.20 165.86 o 1 2 1 5235.50 5168.91 30.81 o 2 2 1 4131.85 4142.09 22.85 o 3 2 1 708.46 706.39 4.38 o 4 2 1 109.93 125.41 1.19 o 5 2 1 565.37 621.57 4.06 o 6 2 1 186.86 216.19 5.47 o 7 2 1 3.72 5.61 0.55 o 8 2 1 285.24 290.69 4.87 o 9 2 1 19.62 16.61 1.80 o 10 2 1 77.08 73.08 2.52 o 11 2 1 230.01 221.11 4.76 o 12 2 1 2.23 3.51 1.62 o 13 2 1 21.45 18.80 2.37 o -13 3 1 12.99 13.64 1.51 o -12 3 1 48.85 48.52 3.07 o -11 3 1 74.19 74.11 2.65 o -10 3 1 17.79 23.68 1.55 o -9 3 1 61.15 52.96 2.01 o -8 3 1 20.42 24.54 0.99 o -7 3 1 246.07 245.14 2.56 o -6 3 1 21.53 14.31 0.58 o -5 3 1 85.22 84.73 1.06 o -4 3 1 1994.74 2134.74 15.51 o -3 3 1 1828.81 1792.27 13.09 o -2 3 1 352.63 339.21 3.67 o -1 3 1 5644.12 5635.61 39.15 o 0 3 1 2871.69 2829.90 27.24 o 1 3 1 1413.61 1390.83 10.55 o 2 3 1 116.28 108.81 1.10 o 3 3 1 2216.90 2242.19 12.61 o 4 3 1 0.14 1.00 0.32 o 5 3 1 577.73 554.81 3.81 o 6 3 1 51.09 69.41 1.19 o 7 3 1 21.63 26.55 1.35 o 8 3 1 11.42 11.57 1.71 o 9 3 1 1.26 0.53 0.54 o 10 3 1 0.92 1.29 0.69 o 11 3 1 25.17 25.73 1.89 o 12 3 1 0.49 -0.16 0.93 o 13 3 1 12.46 14.17 1.60 o -13 4 1 1.27 4.55 1.17 o -12 4 1 1.94 3.44 1.93 o -11 4 1 2.39 2.34 0.95 o -10 4 1 28.70 27.67 3.04 o -9 4 1 53.61 44.88 1.96 o -8 4 1 17.24 22.81 1.05 o -7 4 1 74.59 68.14 1.47 o -6 4 1 0.10 0.79 0.31 o -5 4 1 120.29 148.25 2.07 o -4 4 1 2059.44 2053.30 15.18 o -3 4 1 1580.77 1538.91 11.62 o -2 4 1 123.82 130.52 1.78 o -1 4 1 2264.61 2291.06 19.98 o 0 4 1 885.35 954.57 9.10 o 1 4 1 98.90 87.32 1.20 o 2 4 1 267.53 275.56 2.54 o 3 4 1 787.38 815.08 5.21 o 4 4 1 727.51 709.17 4.70 o 5 4 1 726.63 801.66 5.99 o 6 4 1 0.36 0.93 0.35 o 7 4 1 6.89 8.40 0.66 o 8 4 1 20.21 24.82 1.45 o 9 4 1 10.14 10.48 1.14 o 10 4 1 2.23 1.61 0.93 o 11 4 1 12.86 11.45 2.16 o 12 4 1 15.64 16.94 1.65 o -12 5 1 10.53 14.52 1.63 o -11 5 1 0.68 0.40 0.74 o -10 5 1 1.32 1.98 0.83 o -9 5 1 169.08 139.27 3.52 o -8 5 1 67.98 72.74 1.85 o -7 5 1 62.41 61.34 1.33 o -6 5 1 0.36 0.77 0.62 o -5 5 1 272.75 272.75 3.24 o -4 5 1 74.08 89.35 1.64 o -3 5 1 61.48 63.95 1.36 o -2 5 1 62.06 56.31 1.27 o -1 5 1 1281.63 1342.08 17.82 o 0 5 1 88.80 95.30 3.20 o 1 5 1 742.06 741.33 5.55 o 2 5 1 1407.68 1406.95 12.30 o 3 5 1 84.23 93.16 1.45 o 4 5 1 13.31 10.82 0.65 o 5 5 1 256.28 262.97 2.79 o 6 5 1 98.59 96.67 1.98 o 7 5 1 28.75 26.29 1.24 o 8 5 1 3.04 2.87 2.67 o 9 5 1 60.24 54.76 2.48 o 10 5 1 4.99 5.14 1.67 o 11 5 1 2.50 2.31 0.91 o 12 5 1 0.42 -0.14 2.15 o -12 6 1 0.65 0.61 0.96 o -11 6 1 28.54 22.72 3.01 o -10 6 1 1.25 -0.07 0.78 o -9 6 1 89.03 87.74 2.91 o -8 6 1 40.44 42.23 1.53 o -7 6 1 1.21 2.03 0.55 o -6 6 1 50.60 49.91 1.24 o -5 6 1 19.32 20.40 0.93 o -4 6 1 118.28 118.86 2.06 o -3 6 1 14.55 10.92 0.71 o -2 6 1 0.27 0.66 0.43 o -1 6 1 21.76 21.80 1.21 o 0 6 1 28.94 36.71 1.34 o 1 6 1 47.79 44.86 1.20 o 2 6 1 151.73 166.21 2.22 o 3 6 1 0.01 0.30 0.30 o 4 6 1 35.86 40.80 1.58 o 5 6 1 233.45 209.15 2.58 o 6 6 1 5.25 4.18 0.64 o 7 6 1 0.55 1.20 0.55 o 8 6 1 60.50 57.44 2.31 o 9 6 1 0.82 0.33 1.39 o 10 6 1 6.94 9.62 1.94 o 11 6 1 0.24 1.12 3.39 o -11 7 1 0.00 0.66 1.00 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1.54 o 9 8 1 0.25 0.14 0.74 o -8 9 1 70.64 74.79 2.33 o -7 9 1 8.81 7.69 0.97 o -6 9 1 8.95 8.04 0.80 o -5 9 1 0.18 1.14 0.59 o -4 9 1 7.28 8.13 0.87 o -3 9 1 5.22 4.51 0.98 o -2 9 1 15.73 10.97 1.12 o -1 9 1 38.35 39.49 1.83 o 0 9 1 8.47 6.97 1.02 o 1 9 1 1.83 0.96 0.63 o 2 9 1 74.21 70.07 2.37 o 3 9 1 0.93 2.19 0.74 o 4 9 1 9.33 11.65 0.97 o 5 9 1 25.99 30.21 1.23 o 6 9 1 8.36 8.07 0.97 o 7 9 1 53.02 48.20 2.67 o 8 9 1 2.56 3.86 1.08 o -7 10 1 4.32 4.45 0.87 o -6 10 1 35.96 38.94 1.72 o -5 10 1 29.30 28.30 1.47 o -4 10 1 51.22 53.70 1.88 o -3 10 1 8.03 6.74 1.10 o -2 10 1 38.60 35.17 2.14 o -1 10 1 1.95 1.22 0.78 o 0 10 1 2.89 5.72 2.83 o 1 10 1 15.27 17.36 1.45 o 2 10 1 9.03 8.34 1.16 o 3 10 1 0.00 0.04 0.75 o 4 10 1 22.72 24.28 1.66 o 5 10 1 18.09 20.46 1.60 o 6 10 1 2.93 0.65 0.75 o -3 11 1 6.64 7.35 1.20 o -2 11 1 7.70 9.57 1.37 o -1 11 1 3.54 4.59 1.13 o 0 11 1 1.96 1.67 0.92 o 1 11 1 0.62 -0.18 0.73 o 2 11 1 0.38 1.47 0.88 o 3 11 1 25.88 32.46 1.93 o -14 0 2 35.96 30.53 3.13 o -13 0 2 56.39 58.45 3.75 o -12 0 2 59.08 59.53 3.67 o -10 0 2 9.30 10.70 1.26 o -9 0 2 88.16 81.80 2.84 o -8 0 2 256.98 264.13 4.62 o -7 0 2 98.81 116.82 2.07 o -6 0 2 3.86 2.82 1.11 o -5 0 2 651.48 643.51 8.97 o -4 0 2 1566.44 1684.80 20.80 o -3 0 2 863.71 804.29 10.47 o -2 0 2 89.87 83.62 1.84 o -1 0 2 7183.50 7500.21 67.15 o 0 0 2 647.26 605.03 7.48 o 1 0 2 921.21 952.05 12.52 o 2 0 2 5717.63 5468.36 67.12 o 3 0 2 1136.06 1068.03 14.45 o 4 0 2 4.48 0.54 0.46 o 5 0 2 1307.15 1438.71 19.64 o 6 0 2 170.30 174.50 4.18 o 7 0 2 221.38 224.42 5.14 o 8 0 2 32.35 26.38 1.76 o 9 0 2 50.63 59.57 2.78 o 10 0 2 286.44 253.56 6.40 o 11 0 2 129.68 118.96 5.21 o 12 0 2 16.05 18.69 2.48 o 13 0 2 100.18 101.58 5.23 o -14 1 2 3.35 2.67 1.08 o -13 1 2 9.45 10.04 1.98 o -12 1 2 0.17 -0.74 0.96 o -11 1 2 3.35 2.77 0.72 o -10 1 2 73.21 69.63 2.24 o -9 1 2 46.46 48.87 1.34 o -8 1 2 7.60 10.39 0.46 o -7 1 2 137.23 127.16 1.43 o -6 1 2 86.02 98.90 2.78 o -5 1 2 39.17 48.36 0.78 o -4 1 2 1377.91 1360.91 11.26 o -3 1 2 1684.22 1656.63 11.94 o -2 1 2 2750.67 2711.61 19.00 o -1 1 2 5.21 4.54 0.18 o 0 1 2 636.60 638.88 3.76 o 1 1 2 490.08 450.22 2.79 o 2 1 2 568.61 558.93 3.92 o 3 1 2 249.87 244.88 2.08 o 4 1 2 431.17 445.76 4.06 o 5 1 2 697.35 714.54 5.80 o 6 1 2 7.58 8.29 0.87 o 7 1 2 18.95 18.68 0.86 o 8 1 2 0.44 1.28 0.44 o 9 1 2 59.41 52.18 1.58 o 10 1 2 65.05 54.95 2.24 o 11 1 2 42.45 39.04 1.99 o 12 1 2 1.01 1.96 0.87 o 13 1 2 0.25 0.48 1.22 o -14 2 2 4.98 -0.54 1.24 o -13 2 2 0.21 0.47 0.74 o -12 2 2 52.34 44.26 2.09 o -11 2 2 0.01 0.34 1.04 o -10 2 2 3.81 4.14 0.82 o -9 2 2 13.27 16.40 1.16 o -8 2 2 7.55 7.86 0.42 o -7 2 2 150.81 158.21 1.60 o -6 2 2 414.88 450.80 3.55 o -5 2 2 1.27 0.13 0.16 o -4 2 2 20.08 29.44 0.61 o -3 2 2 7.87 6.66 0.42 o -2 2 2 1936.73 1928.71 13.79 o -1 2 2 1425.47 1392.29 10.05 o 0 2 2 1025.86 1037.02 10.40 o 1 2 2 0.65 0.26 0.16 o 2 2 2 6.72 4.76 0.31 o 3 2 2 71.26 62.79 0.76 o 4 2 2 1939.57 2019.20 11.45 o 5 2 2 373.11 407.26 3.43 o 6 2 2 141.30 124.66 2.05 o 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