#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2202439.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_2202439_Fobs loop_ _publ_author_name 'Moreno-Fuquen, Rodolfo' 'Valencia, Hoover' 'Abonia, Rodrigo' 'Kennedy, Alan R.' 'Graham, Duncan' _publ_section_title ; p-Nitrophenylmaleimide ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1717 _journal_page_last o1718 _journal_volume 59 _journal_year 2003 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 109.690 _cell_angle_gamma 90.000 _cell_length_a 10.5350 _cell_length_b 11.6240 _cell_length_c 8.1480 _exptl_crystal_F_000 448.00 _reflns_d_resolution_high 0.8419 _[local]_cod_data_source_file cf6281Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' NITROPHENYLMALEIMIDE' _shelx_refln_list_code 4 _shelx_f_calc_maximum 194.39 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 14227.33 13592.51 46.01 o 4 0 0 178.01 197.92 1.90 o 6 0 0 847.58 808.89 5.33 o 8 0 0 631.36 616.71 5.70 o 10 0 0 576.41 591.32 5.69 o 1 1 0 1326.96 1288.15 10.65 o 3 1 0 161.98 152.28 1.52 o 5 1 0 1.94 3.97 0.57 o 7 1 0 269.74 256.06 2.65 o 9 1 0 487.34 486.89 4.74 o 11 1 0 135.59 123.63 2.46 o 0 2 0 8824.02 8681.91 32.91 o 2 2 0 37.38 53.39 0.76 o 4 2 0 3997.41 4109.24 34.98 o 6 2 0 24.52 28.95 0.95 o 8 2 0 117.71 107.16 1.89 o 10 2 0 1.86 0.57 0.76 o 1 3 0 3572.99 3549.46 25.32 o 3 3 0 179.14 187.69 1.71 o 5 3 0 1890.90 2108.37 8.06 o 7 3 0 419.28 441.77 3.98 o 9 3 0 5.79 6.24 1.14 o 11 3 0 0.68 2.08 0.95 o 0 4 0 1295.35 1182.75 11.54 o 2 4 0 2171.10 2424.14 21.68 o 4 4 0 146.41 128.25 1.52 o 6 4 0 44.42 48.83 1.14 o 8 4 0 260.15 244.79 2.84 o 10 4 0 16.25 12.87 1.32 o 1 5 0 1321.39 1289.20 5.37 o 3 5 0 36.38 47.13 0.95 o 5 5 0 121.24 133.31 1.70 o 7 5 0 17.02 18.17 1.14 o 9 5 0 64.33 64.54 1.70 o 0 6 0 2312.37 2507.20 25.84 o 2 6 0 306.91 289.25 2.66 o 4 6 0 194.38 205.19 2.08 o 6 6 0 11.16 10.79 0.95 o 8 6 0 141.04 136.70 2.27 o 10 6 0 34.09 29.52 1.51 o 1 7 0 104.47 99.79 1.51 o 3 7 0 4.51 6.43 0.76 o 5 7 0 30.80 28.58 1.32 o 7 7 0 0.52 -0.19 1.89 o 9 7 0 0.00 -0.19 1.89 o 0 8 0 5.61 5.87 0.76 o 2 8 0 527.86 507.22 4.75 o 4 8 0 183.01 187.51 2.27 o 6 8 0 3.40 5.49 1.14 o 8 8 0 32.83 33.12 1.51 o 1 9 0 7.27 7.95 0.95 o 3 9 0 29.56 28.58 1.32 o 5 9 0 22.55 19.11 1.32 o 7 9 0 10.50 15.14 1.32 o 0 10 0 107.91 96.18 1.70 o 2 10 0 402.38 408.78 4.17 o 4 10 0 103.89 98.63 1.89 o 6 10 0 14.84 13.06 1.32 o 8 10 0 5.21 6.62 1.32 o 1 11 0 22.00 27.63 1.32 o 3 11 0 41.64 50.72 1.51 o 5 11 0 0.35 0.95 0.95 o 7 11 0 89.78 108.08 2.46 o 0 12 0 97.32 87.64 2.08 o 2 12 0 1.14 1.89 0.95 o 4 12 0 30.09 33.12 1.70 o 1 13 0 2.06 1.14 0.95 o 3 13 0 7.33 10.41 1.32 o -11 1 1 31.11 31.60 1.51 o -9 1 1 384.28 369.89 3.60 o -7 1 1 227.21 209.96 2.08 o -5 1 1 0.00 0.76 0.57 o -3 1 1 7222.42 7174.19 38.26 o -1 1 1 214.60 206.47 1.33 o 1 1 1 254.69 252.02 1.71 o 3 1 1 2.97 8.51 0.57 o 5 1 1 205.77 204.86 2.08 o 7 1 1 21.22 25.36 1.14 o 9 1 1 88.13 82.53 1.89 o 11 1 1 42.15 42.77 1.70 o -12 2 1 0.10 0.57 0.76 o -10 2 1 9.76 10.60 1.14 o -8 2 1 26.71 25.74 1.14 o -6 2 1 612.05 631.18 4.56 o -4 2 1 1889.71 1915.51 20.25 o -2 2 1 33.03 34.83 0.76 o 0 2 1 428.85 382.95 5.25 o 2 2 1 0.04 0.38 0.38 o 4 2 1 184.45 210.94 2.08 o 6 2 1 5.90 8.52 0.76 o 8 2 1 0.70 1.32 0.76 o 10 2 1 0.59 0.95 0.95 o -11 3 1 12.13 16.84 1.32 o -9 3 1 354.10 336.07 3.60 o -7 3 1 247.94 257.91 2.65 o -5 3 1 5.82 6.43 0.76 o -3 3 1 3448.68 3482.95 29.65 o -1 3 1 3.02 4.54 0.57 o 1 3 1 912.76 861.45 3.64 o 3 3 1 1310.61 1289.97 5.36 o 5 3 1 0.68 0.19 0.38 o 7 3 1 2.43 2.27 0.76 o 9 3 1 213.30 203.42 2.84 o 11 3 1 43.26 51.10 1.89 o -10 4 1 51.80 55.45 1.70 o -8 4 1 112.92 119.66 2.08 o -6 4 1 2.58 1.70 0.76 o -4 4 1 1460.61 1500.16 6.32 o -2 4 1 2108.84 2065.13 20.12 o 0 4 1 1462.49 1531.90 13.18 o 2 4 1 91.00 88.63 1.14 o 4 4 1 39.78 50.16 1.14 o 6 4 1 182.63 175.78 2.08 o 8 4 1 52.92 50.16 1.51 o 10 4 1 9.84 9.08 1.32 o -11 5 1 3.46 7.38 1.14 o -9 5 1 142.82 131.02 2.27 o -7 5 1 149.07 150.17 2.08 o -5 5 1 235.61 255.47 2.46 o -3 5 1 5.82 6.62 0.76 o -1 5 1 5276.40 5507.86 41.50 o 1 5 1 397.67 461.09 3.42 o 3 5 1 318.76 324.73 3.22 o 5 5 1 18.22 13.06 0.95 o 7 5 1 25.76 31.22 1.32 o 9 5 1 161.61 161.14 2.65 o -10 6 1 15.88 21.00 1.32 o -8 6 1 3.01 3.41 0.95 o -6 6 1 3.36 3.78 0.95 o -4 6 1 1189.57 1288.32 6.87 o -2 6 1 2738.09 3018.53 29.95 o 0 6 1 1894.60 2043.54 56.58 o 2 6 1 133.83 169.90 1.70 o 4 6 1 118.09 147.32 1.89 o 6 6 1 8.75 8.52 1.14 o 8 6 1 51.76 54.89 1.70 o 10 6 1 34.44 29.14 1.70 o -9 7 1 0.98 3.41 1.14 o -7 7 1 32.01 33.31 1.32 o -5 7 1 670.98 695.02 5.70 o -3 7 1 0.21 -0.57 1.89 o -1 7 1 365.35 337.30 3.04 o 1 7 1 178.46 183.96 1.89 o 3 7 1 69.11 82.72 1.51 o 5 7 1 0.00 1.89 0.95 o 7 7 1 394.71 420.65 4.17 o 9 7 1 34.94 33.50 1.51 o -8 8 1 374.31 384.93 3.79 o -6 8 1 1445.94 1497.24 9.15 o -4 8 1 969.15 951.25 6.85 o -2 8 1 262.85 235.95 2.27 o 0 8 1 266.28 242.18 3.60 o 2 8 1 575.67 564.85 4.94 o 4 8 1 2729.86 2836.45 11.71 o 6 8 1 555.30 572.75 5.31 o 8 8 1 5.70 6.24 1.14 o -9 9 1 0.08 -0.19 1.89 o -7 9 1 603.78 611.11 5.88 o -5 9 1 130.69 133.67 2.27 o -3 9 1 122.19 128.94 1.89 o -1 9 1 65.39 65.68 1.51 o 1 9 1 341.56 320.95 3.22 o 3 9 1 1348.48 1391.36 8.57 o 5 9 1 374.40 391.23 3.98 o 7 9 1 25.69 24.41 1.51 o -8 10 1 0.06 1.51 0.95 o -6 10 1 33.05 38.04 1.51 o -4 10 1 21.16 22.71 1.32 o -2 10 1 0.87 1.32 0.76 o 0 10 1 0.84 0.27 0.85 o 2 10 1 1.61 0.19 0.57 o 4 10 1 47.01 47.31 1.70 o 6 10 1 50.79 60.18 1.89 o -7 11 1 3.72 7.19 1.14 o -5 11 1 71.34 73.25 1.89 o -3 11 1 223.84 200.78 2.65 o -1 11 1 357.33 281.84 3.03 o 1 11 1 243.73 206.67 2.65 o 3 11 1 1.26 0.38 0.76 o 5 11 1 42.74 45.61 1.70 o -6 12 1 1.72 2.27 1.14 o -4 12 1 3.06 5.11 1.14 o -2 12 1 39.17 31.23 1.51 o 0 12 1 6.32 7.38 1.42 o 2 12 1 16.31 21.00 1.32 o 4 12 1 79.61 85.93 2.08 o -3 13 1 9.91 9.08 1.32 o -1 13 1 1.10 2.84 0.95 o 1 13 1 0.31 1.14 0.95 o 3 13 1 45.26 64.16 2.08 o -12 0 2 120.85 135.17 2.65 o -10 0 2 428.45 425.09 4.17 o -8 0 2 9.49 5.11 0.76 o -6 0 2 41.71 46.18 1.14 o -4 0 2 11835.72 11968.02 60.21 o -2 0 2 37789.16 38966.58 99.03 o 0 0 2 31212.52 31064.61 486.88 o 2 0 2 2541.97 2561.89 22.18 o 4 0 2 8.88 7.00 0.76 o 6 0 2 38.94 38.04 1.14 o 8 0 2 1606.69 1574.35 9.92 o 10 0 2 64.52 67.00 1.89 o -11 1 2 167.27 177.24 2.65 o -9 1 2 17.35 19.11 1.14 o -7 1 2 56.76 58.30 1.33 o -5 1 2 82.70 96.19 1.33 o -3 1 2 3009.94 2884.87 25.72 o -1 1 2 528.00 534.96 2.67 o 1 1 2 1098.57 1040.12 4.03 o 3 1 2 0.59 0.57 0.57 o 5 1 2 716.42 682.01 5.13 o 7 1 2 789.11 767.46 6.46 o 9 1 2 123.45 111.32 2.27 o -12 2 2 70.36 70.98 2.08 o -10 2 2 143.27 134.43 2.27 o -8 2 2 613.12 610.26 5.51 o -6 2 2 1018.18 984.16 5.72 o -4 2 2 628.13 609.06 3.81 o -2 2 2 317.56 333.10 2.47 o 0 2 2 6688.59 6382.90 69.59 o 2 2 2 4.55 0.76 0.57 o 4 2 2 699.61 748.69 4.76 o 6 2 2 243.69 244.82 2.46 o 8 2 2 138.54 142.76 2.27 o 10 2 2 27.38 32.55 1.70 o -11 3 2 1.91 0.57 0.76 o -9 3 2 83.53 89.92 1.89 o -7 3 2 186.99 204.40 2.27 o -5 3 2 7.07 16.65 0.76 o -3 3 2 892.52 881.09 4.39 o -1 3 2 500.48 481.03 3.05 o 1 3 2 1074.04 1099.28 4.59 o 3 3 2 3382.09 3699.39 36.35 o 5 3 2 704.31 757.40 5.51 o 7 3 2 0.38 1.32 0.76 o 9 3 2 3.99 3.41 1.14 o -10 4 2 83.52 69.66 1.89 o -8 4 2 19.49 15.90 1.14 o -6 4 2 4.85 5.30 0.76 o -4 4 2 25.64 29.15 0.95 o -2 4 2 913.50 952.47 4.77 o 0 4 2 1241.27 1127.12 19.63 o 2 4 2 1034.56 1181.09 5.54 o 4 4 2 247.74 224.79 2.27 o 6 4 2 4.23 4.54 0.95 o 8 4 2 207.05 202.27 2.84 o 10 4 2 4.48 9.46 1.32 o -11 5 2 16.79 15.33 1.32 o -9 5 2 53.52 50.91 1.70 o -7 5 2 120.20 116.07 1.89 o -5 5 2 38.67 32.36 0.95 o -3 5 2 487.28 478.50 3.80 o -1 5 2 179.50 179.09 1.71 o 1 5 2 305.48 334.04 3.04 o 3 5 2 737.81 731.82 4.94 o 5 5 2 35.52 39.36 1.32 o 7 5 2 139.41 127.43 2.27 o 9 5 2 112.03 110.17 2.46 o -10 6 2 60.10 59.62 1.89 o -8 6 2 10.41 10.79 1.14 o -6 6 2 131.80 121.38 1.89 o -4 6 2 0.05 2.65 0.76 o -2 6 2 16.93 27.82 0.95 o 0 6 2 2447.90 2435.68 62.43 o 2 6 2 15.23 16.84 0.95 o 4 6 2 671.47 681.20 5.51 o 6 6 2 1.23 3.03 0.95 o 8 6 2 83.41 75.90 2.08 o -9 7 2 6.33 5.87 1.14 o -7 7 2 10.59 12.68 1.14 o -5 7 2 104.46 100.72 1.70 o -3 7 2 19.86 25.55 1.14 o -1 7 2 112.98 102.82 1.51 o 1 7 2 202.51 196.10 2.08 o 3 7 2 7.33 8.89 1.14 o 5 7 2 36.42 38.80 1.51 o 7 7 2 1.83 -1.70 1.89 o -10 8 2 15.14 14.00 1.51 o -8 8 2 0.02 -0.19 1.89 o -6 8 2 15.61 14.95 1.14 o -4 8 2 52.16 50.35 1.51 o -2 8 2 274.89 248.47 2.46 o 0 8 2 356.71 341.15 2.65 o 2 8 2 13.88 14.38 1.14 o 4 8 2 397.88 422.81 4.36 o 6 8 2 14.90 16.65 1.32 o 8 8 2 4.09 4.54 1.14 o -9 9 2 4.88 7.38 1.32 o -7 9 2 5.18 4.54 1.14 o -5 9 2 273.68 263.55 2.84 o -3 9 2 60.88 58.30 1.51 o -1 9 2 110.05 106.59 1.70 o 1 9 2 302.76 290.35 2.84 o 3 9 2 18.72 18.73 1.32 o 5 9 2 1.55 -0.57 1.89 o 7 9 2 0.04 -1.89 1.89 o -8 10 2 6.53 4.73 1.14 o -6 10 2 17.82 17.22 1.32 o -4 10 2 4.04 7.19 1.14 o -2 10 2 353.23 339.48 3.22 o 0 10 2 18.04 16.43 1.04 o 2 10 2 55.58 58.10 1.70 o 4 10 2 113.58 115.29 2.27 o 6 10 2 7.69 10.22 1.32 o -7 11 2 5.18 6.43 1.32 o -5 11 2 60.52 61.70 1.89 o -3 11 2 27.34 36.90 1.51 o -1 11 2 0.84 2.08 0.95 o 1 11 2 13.18 10.98 1.14 o 3 11 2 0.62 -0.38 1.89 o 5 11 2 34.54 43.71 1.70 o -6 12 2 5.59 4.16 1.14 o -4 12 2 74.35 69.65 2.08 o -2 12 2 1.08 -0.19 1.89 o 0 12 2 3.07 3.75 0.85 o 2 12 2 58.90 55.08 1.70 o 4 12 2 6.74 8.89 1.32 o -3 13 2 5.35 4.54 1.14 o -1 13 2 0.24 0.57 0.76 o 1 13 2 2.86 0.95 0.95 o -11 1 3 3.50 3.03 0.95 o -9 1 3 148.77 152.63 2.27 o -7 1 3 1016.57 991.83 6.48 o -5 1 3 263.19 253.53 2.47 o -3 1 3 2549.30 2513.91 23.11 o -1 1 3 8030.39 8188.79 46.91 o 1 1 3 987.05 1004.99 4.78 o 3 1 3 216.96 205.26 2.08 o 5 1 3 191.09 198.33 2.27 o 7 1 3 41.78 42.01 1.51 o 9 1 3 4.11 5.49 1.14 o -12 2 3 0.03 0.95 0.95 o -10 2 3 24.21 20.82 1.32 o -8 2 3 328.61 324.35 3.22 o -6 2 3 792.29 809.77 5.33 o -4 2 3 247.32 251.83 2.28 o -2 2 3 558.61 566.39 3.62 o 0 2 3 991.16 997.15 15.00 o 2 2 3 157.30 154.03 1.52 o 4 2 3 25.51 31.23 1.14 o 6 2 3 34.45 36.90 1.32 o 8 2 3 38.22 42.20 1.70 o -11 3 3 7.81 11.35 1.14 o -9 3 3 94.95 92.76 1.89 o -7 3 3 353.91 359.90 3.60 o -5 3 3 76.78 73.27 1.33 o -3 3 3 1868.16 1812.74 17.51 o -1 3 3 341.22 347.97 3.04 o 1 3 3 1388.07 1416.38 6.13 o 3 3 3 58.44 68.71 1.33 o 5 3 3 2.40 1.89 0.76 o 7 3 3 36.17 34.63 1.32 o 9 3 3 13.19 12.68 1.32 o -10 4 3 29.24 33.12 1.51 o -8 4 3 0.11 -0.76 1.89 o -6 4 3 315.71 325.73 3.22 o -4 4 3 701.15 680.43 4.76 o -2 4 3 1.89 1.89 0.57 o 0 4 3 270.63 282.19 1.74 o 2 4 3 256.36 302.74 2.84 o 4 4 3 5.57 6.81 0.95 o 6 4 3 0.26 -0.19 1.89 o 8 4 3 2.24 0.57 0.95 o -11 5 3 0.58 1.32 0.95 o -9 5 3 140.74 116.82 2.27 o -7 5 3 21.17 20.06 1.14 o -5 5 3 844.05 850.22 5.90 o -3 5 3 9.13 7.57 0.76 o -1 5 3 723.16 726.05 4.76 o 1 5 3 534.78 498.96 4.18 o 3 5 3 32.39 32.93 1.14 o 5 5 3 0.44 1.89 0.95 o 7 5 3 82.83 75.34 1.89 o 9 5 3 48.09 48.45 1.89 o -10 6 3 3.92 4.35 1.14 o -8 6 3 0.73 1.51 0.95 o -6 6 3 391.38 400.69 3.98 o -4 6 3 2115.82 2122.72 9.40 o -2 6 3 375.93 406.35 3.98 o 0 6 3 20.84 19.64 1.04 o 2 6 3 8.79 10.41 0.95 o 4 6 3 365.53 352.06 3.41 o 6 6 3 184.24 162.11 2.46 o 8 6 3 27.08 22.90 1.51 o -9 7 3 182.29 187.47 2.84 o -7 7 3 2.39 3.22 0.95 o -5 7 3 81.20 74.77 1.70 o -3 7 3 547.23 526.82 4.94 o -1 7 3 338.81 339.60 3.41 o 1 7 3 0.27 0.95 0.76 o 3 7 3 0.56 -0.38 1.89 o 5 7 3 208.82 214.59 2.84 o 7 7 3 74.34 69.84 1.89 o -10 8 3 146.64 142.18 2.65 o -8 8 3 528.85 543.38 5.50 o -6 8 3 343.38 348.18 3.22 o -4 8 3 33.56 31.23 1.14 o -2 8 3 8.08 10.22 0.95 o 0 8 3 527.44 495.15 9.96 o 2 8 3 1322.78 1328.38 8.19 o 4 8 3 574.84 562.57 5.12 o 6 8 3 5.26 3.22 1.14 o -9 9 3 100.75 100.51 2.27 o -7 9 3 222.75 224.82 3.03 o -5 9 3 100.96 101.66 1.89 o -3 9 3 133.43 126.10 2.08 o -1 9 3 322.81 295.11 3.03 o 1 9 3 2130.23 2115.37 10.71 o 3 9 3 324.24 336.56 3.41 o 5 9 3 8.50 11.92 1.32 o -8 10 3 85.28 97.29 2.27 o -6 10 3 0.89 0.00 1.89 o -4 10 3 231.75 222.00 2.84 o -2 10 3 43.55 39.74 1.51 o 0 10 3 0.10 0.10 0.54 o 2 10 3 7.89 10.22 1.14 o 4 10 3 210.95 228.59 3.03 o -7 11 3 7.94 11.92 1.32 o -5 11 3 0.03 -0.57 1.89 o -3 11 3 335.45 301.49 3.41 o -1 11 3 37.59 26.31 1.51 o 1 11 3 23.42 22.33 1.32 o 3 11 3 11.38 11.92 1.32 o -4 12 3 0.07 0.38 0.76 o -2 12 3 0.81 2.84 0.95 o 0 12 3 66.07 58.30 1.34 o 2 12 3 60.64 66.24 2.08 o -1 13 3 56.81 67.94 2.08 o -12 0 4 10.38 13.62 1.32 o -10 0 4 254.90 248.93 3.03 o -8 0 4 72.65 75.72 1.70 o -6 0 4 2650.84 2471.72 9.82 o -4 0 4 2719.41 2718.49 28.03 o -2 0 4 1095.28 1121.18 5.35 o 0 0 4 515.84 502.94 17.39 o 2 0 4 1.01 -0.76 1.89 o 4 0 4 1538.17 1389.43 8.21 o 6 0 4 515.12 492.06 4.74 o 8 0 4 239.53 250.59 3.22 o -11 1 4 1.77 2.08 0.95 o -9 1 4 25.10 22.90 1.14 o -7 1 4 163.44 174.06 2.08 o -5 1 4 2077.16 2005.98 8.26 o -3 1 4 521.82 542.78 3.99 o -1 1 4 460.41 434.07 3.42 o 1 1 4 101.22 103.39 1.51 o 3 1 4 400.44 388.88 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