#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/69/2216959.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_2216959_Fobs loop_ _publ_author_name 'Yu, Hai-Yang' 'Fang, Xin' 'Cao, Ming-Lei' 'Zhang, Yan-Jun' 'Wang, Jun-Dong' _publ_section_title ; (E)-Methyl 2-[(4-nitrophenyl)hydrazono]propanoate ; _journal_coeditor_code BT2665 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o344 _journal_volume 64 _journal_year 2008 _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 90.111 _cell_angle_gamma 90.000 _cell_length_a 12.8360 _cell_length_b 6.9260 _cell_length_c 11.9150 _exptl_crystal_F_000 496.00 _reflns_d_resolution_high 0.7702 _[local]_cod_data_source_file bt2665Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CELNEW' _shelx_refln_list_code 4 _shelx_f_calc_maximum 149.77 _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 3978.83 3354.62 69.35 o 3 0 0 3654.85 3283.49 37.30 o 4 0 0 35.52 31.38 1.14 o 5 0 0 205.14 186.37 2.23 o 6 0 0 103.07 124.47 2.11 o 7 0 0 4165.48 4427.94 57.35 o 8 0 0 94.74 88.95 2.01 o 9 0 0 564.24 571.80 5.89 o 10 0 0 59.91 54.45 3.52 o 11 0 0 19.76 16.47 1.00 o 12 0 0 60.87 61.53 1.92 o 13 0 0 15.56 20.29 1.59 o 14 0 0 6.34 5.08 1.05 o 15 0 0 1.44 0.03 0.69 o 16 0 0 8.39 7.66 1.44 o 1 1 0 298.34 269.50 6.62 o 2 1 0 0.27 0.67 0.28 o 3 1 0 501.43 516.90 3.64 o 4 1 0 135.65 108.58 0.95 o 5 1 0 12.43 19.07 1.65 o 6 1 0 1067.58 1126.09 6.45 o 7 1 0 249.55 252.84 1.62 o 8 1 0 189.75 199.20 1.43 o 9 1 0 3.45 4.38 0.44 o 10 1 0 292.12 285.48 2.03 o 11 1 0 1.95 3.13 0.52 o 12 1 0 0.41 1.21 0.38 o 13 1 0 47.81 40.73 1.04 o 14 1 0 1.65 0.60 0.63 o 15 1 0 7.01 8.08 1.03 o 16 1 0 93.32 130.55 4.41 o 0 2 0 8.45 28.20 2.37 o 1 2 0 12784.34 10383.59 132.83 o 2 2 0 3199.09 3162.16 32.20 o 3 2 0 1444.75 1387.70 9.52 o 4 2 0 300.74 282.44 2.56 o 5 2 0 975.22 1017.86 7.95 o 6 2 0 2563.73 2601.43 22.36 o 7 2 0 152.75 145.73 1.87 o 8 2 0 63.11 66.92 1.01 o 9 2 0 0.37 0.59 0.22 o 10 2 0 235.93 248.12 2.50 o 11 2 0 11.98 9.47 0.37 o 12 2 0 86.38 86.73 2.59 o 13 2 0 2.01 0.46 0.24 o 14 2 0 1.65 -0.18 1.10 o 15 2 0 12.37 12.40 1.73 o 16 2 0 1.26 1.24 1.60 o 1 3 0 361.23 292.18 2.09 o 2 3 0 68.87 79.43 1.32 o 3 3 0 466.14 493.63 5.70 o 4 3 0 2.05 5.43 0.66 o 5 3 0 0.62 1.39 0.41 o 6 3 0 93.87 64.57 1.40 o 7 3 0 236.72 190.58 2.30 o 8 3 0 0.50 2.35 0.61 o 9 3 0 120.60 109.82 1.93 o 10 3 0 38.40 42.84 3.52 o 11 3 0 351.29 332.68 7.72 o 12 3 0 58.56 46.52 2.77 o 13 3 0 1.09 1.92 1.23 o 14 3 0 0.16 0.83 1.47 o 15 3 0 0.99 0.35 1.13 o 0 4 0 184.58 187.93 2.16 o 1 4 0 64.44 75.47 5.91 o 2 4 0 803.24 909.21 7.87 o 3 4 0 1.19 2.43 0.32 o 4 4 0 0.65 0.70 0.33 o 5 4 0 356.47 391.87 4.61 o 6 4 0 50.82 55.49 0.67 o 7 4 0 121.94 120.92 1.83 o 8 4 0 3.01 4.55 0.32 o 9 4 0 15.34 15.36 1.57 o 10 4 0 5.35 4.04 1.45 o 11 4 0 618.80 631.49 15.80 o 12 4 0 77.41 68.38 3.01 o 13 4 0 11.06 11.17 1.94 o 14 4 0 10.45 7.90 3.86 o 1 5 0 3.68 2.68 0.46 o 2 5 0 164.54 164.71 2.94 o 3 5 0 4.72 5.87 0.57 o 4 5 0 20.01 23.29 0.55 o 5 5 0 52.36 49.13 0.58 o 6 5 0 12.48 23.53 6.04 o 7 5 0 5.31 6.95 1.67 o 8 5 0 44.60 46.82 2.23 o 9 5 0 0.09 2.55 2.02 o 10 5 0 0.50 0.26 1.51 o 11 5 0 463.04 472.22 9.59 o 12 5 0 400.66 421.47 7.69 o 13 5 0 8.87 7.90 4.04 o 0 6 0 114.04 136.89 2.45 o 1 6 0 0.73 -0.09 0.34 o 2 6 0 20.16 19.72 1.15 o 3 6 0 218.65 233.54 2.39 o 4 6 0 185.76 189.06 4.77 o 5 6 0 344.90 336.26 2.87 o 6 6 0 31.80 31.83 0.82 o 7 6 0 0.03 0.70 1.37 o 8 6 0 0.64 1.51 1.28 o 9 6 0 8.68 9.06 2.29 o 10 6 0 207.39 217.50 12.55 o 11 6 0 4.82 3.16 2.36 o 12 6 0 15.65 15.45 7.72 o 1 7 0 14.47 16.63 0.91 o 2 7 0 19.93 23.86 1.06 o 3 7 0 0.05 0.32 0.53 o 4 7 0 1.31 1.76 0.55 o 5 7 0 4.19 2.76 0.67 o 6 7 0 12.15 13.97 2.29 o 7 7 0 44.99 46.87 4.74 o 8 7 0 22.51 18.61 6.50 o 9 7 0 0.05 -0.61 1.74 o 10 7 0 45.90 42.99 4.03 o 0 8 0 61.18 60.91 2.29 o 1 8 0 18.85 17.46 1.04 o 2 8 0 42.66 42.10 1.74 o 3 8 0 19.40 22.09 1.50 o 4 8 0 10.81 7.46 1.98 o 5 8 0 4.81 2.14 1.80 o 6 8 0 19.91 13.19 9.57 o 7 8 0 5.90 3.40 1.86 o -16 1 1 0.34 -0.29 0.92 o -15 1 1 15.98 11.39 1.29 o -14 1 1 51.42 53.46 1.25 o -13 1 1 112.73 111.42 1.49 o -12 1 1 48.89 39.09 0.90 o -11 1 1 59.50 64.04 1.14 o -10 1 1 42.78 39.89 1.06 o -9 1 1 122.46 88.78 1.28 o -8 1 1 54.18 94.99 1.17 o -7 1 1 0.80 0.90 0.41 o -6 1 1 238.44 264.05 5.81 o -5 1 1 0.10 1.99 0.24 o -4 1 1 764.48 791.84 5.99 o -3 1 1 522.55 510.91 4.16 o -2 1 1 1939.85 1794.28 16.49 o -1 1 1 807.35 806.75 16.06 o 0 1 1 28.12 35.97 1.04 o 1 1 1 147.34 135.96 0.93 o 2 1 1 1678.89 1558.43 10.91 o 3 1 1 408.35 322.99 3.99 o 4 1 1 3217.45 2957.45 30.44 o 5 1 1 3171.11 3203.75 26.52 o 6 1 1 88.77 96.91 1.55 o 7 1 1 81.83 73.38 0.78 o 8 1 1 44.07 42.98 0.62 o 9 1 1 138.09 134.42 1.31 o 10 1 1 871.67 836.97 6.17 o 11 1 1 0.23 0.88 0.39 o 12 1 1 97.16 91.92 1.53 o 13 1 1 54.56 57.66 1.13 o 14 1 1 3.53 3.60 0.64 o 15 1 1 203.47 224.29 5.02 o 16 1 1 1.67 0.67 0.99 o -16 2 1 0.62 -0.25 1.16 o -15 2 1 5.19 3.23 1.36 o -14 2 1 18.00 20.16 1.69 o -13 2 1 1.37 1.70 0.34 o -12 2 1 220.07 185.93 3.53 o -11 2 1 0.34 0.75 0.43 o -10 2 1 33.01 26.83 0.82 o -9 2 1 179.76 191.68 1.55 o -8 2 1 68.52 74.25 0.98 o -7 2 1 640.30 685.46 4.98 o -6 2 1 576.19 631.03 4.39 o -5 2 1 3787.81 3954.06 47.99 o -4 2 1 1210.17 1230.00 17.97 o -3 2 1 438.71 402.51 4.06 o -2 2 1 3124.50 2970.16 19.78 o -1 2 1 22432.05 17254.17 154.91 o 0 2 1 7718.38 6822.01 55.97 o 1 2 1 3981.43 3715.62 80.10 o 2 2 1 1629.45 1572.65 30.16 o 3 2 1 1804.55 1668.33 21.77 o 4 2 1 425.94 407.01 4.84 o 5 2 1 27.65 28.13 2.19 o 6 2 1 219.16 249.48 8.51 o 7 2 1 1.98 1.46 0.59 o 8 2 1 3.27 4.11 1.03 o 9 2 1 60.14 59.76 0.89 o 10 2 1 261.42 258.75 2.62 o 11 2 1 212.88 199.17 2.48 o 12 2 1 61.36 52.92 1.19 o 13 2 1 12.64 12.66 0.44 o 14 2 1 3.87 4.80 1.33 o 15 2 1 5.87 4.34 1.51 o 16 2 1 19.18 20.72 4.21 o -15 3 1 18.84 20.06 2.33 o -14 3 1 4.92 3.93 1.90 o -13 3 1 36.59 41.20 1.90 o -12 3 1 384.06 370.22 4.50 o -11 3 1 1.14 1.87 0.74 o -10 3 1 32.36 37.72 1.27 o -9 3 1 189.48 202.72 2.71 o -8 3 1 92.48 75.23 1.70 o -7 3 1 356.84 431.59 4.26 o -6 3 1 38.18 42.65 1.00 o -5 3 1 2.10 0.63 0.17 o -4 3 1 62.14 64.71 1.04 o -3 3 1 250.57 256.22 2.32 o -2 3 1 675.79 670.69 5.23 o -1 3 1 22.87 25.14 1.50 o 0 3 1 1.93 8.20 0.55 o 1 3 1 271.08 270.16 2.49 o 2 3 1 176.43 198.40 1.63 o 3 3 1 1004.82 1009.46 7.27 o 4 3 1 803.02 804.19 5.88 o 5 3 1 214.77 219.84 4.48 o 6 3 1 49.96 53.88 1.54 o 7 3 1 66.66 72.59 2.27 o 8 3 1 2.46 2.81 1.17 o 9 3 1 29.52 30.13 1.73 o 10 3 1 0.52 0.39 0.87 o 11 3 1 920.14 978.32 15.63 o 12 3 1 22.13 24.94 2.20 o 13 3 1 119.00 110.72 3.96 o 14 3 1 15.06 12.66 2.77 o 15 3 1 17.73 22.50 2.78 o -14 4 1 0.13 1.42 1.77 o -13 4 1 15.52 15.64 6.23 o -12 4 1 31.16 34.81 1.90 o -11 4 1 2.99 1.65 1.23 o -10 4 1 26.00 33.08 1.45 o -9 4 1 89.36 96.85 1.67 o -8 4 1 0.09 1.73 0.82 o -7 4 1 81.11 86.20 1.47 o -6 4 1 71.22 70.51 1.13 o -5 4 1 31.12 31.20 0.90 o -4 4 1 1666.97 1762.87 16.12 o -3 4 1 13.96 29.20 6.93 o -2 4 1 4924.92 5247.76 57.45 o -1 4 1 247.82 239.07 9.30 o 0 4 1 369.69 324.48 3.43 o 1 4 1 5.27 18.16 4.78 o 2 4 1 192.11 156.64 1.56 o 3 4 1 527.93 494.16 3.17 o 4 4 1 388.08 375.28 3.02 o 5 4 1 2380.01 2527.84 19.21 o 6 4 1 82.65 91.65 3.17 o 7 4 1 3.31 4.70 1.08 o 8 4 1 54.14 53.11 2.22 o 9 4 1 43.14 42.79 2.05 o 10 4 1 17.61 17.55 2.23 o 11 4 1 22.39 25.63 4.04 o 12 4 1 0.40 0.55 1.26 o 13 4 1 6.97 5.73 2.15 o 14 4 1 17.29 15.99 3.52 o -13 5 1 42.22 51.25 4.94 o -12 5 1 259.80 265.99 7.32 o -11 5 1 0.31 0.59 1.47 o -10 5 1 21.62 23.37 2.16 o -9 5 1 10.11 8.03 1.46 o -8 5 1 67.48 64.20 1.28 o -7 5 1 61.05 60.31 1.48 o -6 5 1 70.48 74.98 0.82 o -5 5 1 30.23 31.87 0.78 o -4 5 1 3.01 1.98 0.53 o -3 5 1 334.72 367.92 3.74 o -2 5 1 57.14 60.64 2.11 o -1 5 1 50.36 49.56 3.57 o 0 5 1 153.68 127.66 1.49 o 1 5 1 2.18 0.47 0.38 o 2 5 1 21.64 21.38 1.47 o 3 5 1 93.88 78.06 1.03 o 4 5 1 0.62 0.27 0.24 o 5 5 1 48.45 55.96 0.87 o 6 5 1 225.37 216.17 3.75 o 7 5 1 15.60 13.19 1.80 o 8 5 1 39.20 43.66 2.23 o 9 5 1 20.14 21.77 1.98 o 10 5 1 0.63 0.35 3.16 o 11 5 1 1.03 1.39 1.44 o 12 5 1 205.67 232.42 6.69 o 13 5 1 156.93 152.56 8.95 o -12 6 1 124.99 138.79 4.75 o -11 6 1 11.78 14.04 4.39 o -10 6 1 88.58 93.75 10.01 o -9 6 1 16.46 14.13 5.11 o -8 6 1 5.45 3.79 1.63 o -7 6 1 0.89 0.70 0.48 o -6 6 1 39.19 38.26 1.15 o -5 6 1 89.57 82.87 1.35 o -4 6 1 0.93 1.27 0.48 o -3 6 1 131.63 136.41 2.72 o -2 6 1 21.56 22.04 1.24 o -1 6 1 135.34 130.18 2.05 o 0 6 1 2.89 6.19 0.88 o 1 6 1 0.92 1.36 0.56 o 2 6 1 214.72 240.78 2.42 o 3 6 1 66.31 74.35 1.25 o 4 6 1 364.33 374.68 3.32 o 5 6 1 23.00 23.35 1.05 o 6 6 1 110.82 107.51 4.03 o 7 6 1 22.06 15.22 11.06 o 8 6 1 0.13 -0.09 0.94 o 9 6 1 1.04 0.81 1.83 o 10 6 1 33.34 37.43 2.80 o 11 6 1 21.51 20.09 2.59 o 12 6 1 0.12 0.00 1.93 o -10 7 1 4.25 2.86 1.86 o -9 7 1 0.17 1.23 4.21 o -8 7 1 20.28 26.86 4.21 o -7 7 1 2.94 1.58 2.28 o -6 7 1 188.80 185.19 5.27 o -5 7 1 0.28 0.31 0.37 o -4 7 1 35.10 34.66 1.41 o -3 7 1 6.16 7.37 0.96 o -2 7 1 0.08 0.02 0.43 o -1 7 1 0.64 0.95 0.56 o 0 7 1 34.93 33.34 1.36 o 1 7 1 62.50 67.50 1.54 o 2 7 1 21.53 20.86 0.96 o 3 7 1 8.47 7.11 1.27 o 4 7 1 6.05 3.21 1.05 o 5 7 1 2.79 2.62 0.67 o 6 7 1 19.04 18.92 2.48 o 7 7 1 36.56 33.87 3.16 o 8 7 1 36.82 37.68 3.06 o 9 7 1 1.95 -2.11 2.98 o -7 8 1 124.11 126.61 6.32 o -6 8 1 234.97 229.64 7.76 o -5 8 1 17.06 17.51 2.65 o -4 8 1 12.67 9.46 1.22 o -3 8 1 11.16 11.74 1.32 o -2 8 1 13.94 12.55 1.11 o -1 8 1 1.76 3.30 0.97 o 0 8 1 17.17 15.13 1.27 o 1 8 1 23.49 24.23 1.12 o 2 8 1 1.71 1.31 1.06 o 3 8 1 11.13 3.78 2.46 o 4 8 1 2.50 1.60 1.84 o 5 8 1 0.04 -0.67 1.55 o 6 8 1 3.97 2.00 2.11 o 7 8 1 5.84 5.27 3.34 o -16 0 2 8.53 4.60 1.72 o -15 0 2 5.69 4.18 1.18 o -14 0 2 68.72 70.86 2.27 o -13 0 2 380.79 336.34 7.90 o -12 0 2 57.78 47.85 1.94 o -11 0 2 26.49 28.69 1.85 o -10 0 2 13.91 15.59 1.06 o -9 0 2 994.06 1014.01 10.19 o -8 0 2 89.38 105.09 1.37 o -7 0 2 19.76 9.94 0.53 o -6 0 2 12931.28 12343.18 140.76 o -5 0 2 1067.39 1144.02 18.15 o -4 0 2 5478.18 5274.20 60.92 o -3 0 2 1090.96 960.80 8.03 o -2 0 2 471.28 466.73 4.47 o -1 0 2 516.78 535.27 22.30 o 0 0 2 607.23 618.16 11.32 o 1 0 2 20366.12 16715.21 254.05 o 2 0 2 1359.44 1184.17 11.92 o 3 0 2 3712.52 3376.90 38.79 o 4 0 2 1397.78 1585.35 25.11 o 5 0 2 219.91 204.07 1.92 o 6 0 2 1542.65 1463.71 39.41 o 7 0 2 766.73 714.87 19.22 o 8 0 2 118.58 120.62 2.21 o 9 0 2 1206.00 1172.68 11.60 o 10 0 2 761.28 735.67 7.89 o 11 0 2 110.99 99.11 2.00 o 12 0 2 268.55 266.33 3.68 o 13 0 2 4.54 3.82 0.97 o 14 0 2 52.06 50.41 1.95 o 15 0 2 14.27 16.45 1.52 o 16 0 2 3.73 3.00 1.09 o -16 1 2 6.39 6.76 1.34 o -15 1 2 0.50 0.31 0.55 o -14 1 2 1.18 1.36 0.56 o -13 1 2 399.89 377.31 3.56 o -12 1 2 87.98 65.53 1.45 o -11 1 2 5.87 4.18 0.68 o -10 1 2 123.59 105.40 1.57 o -9 1 2 76.06 61.28 1.12 o -8 1 2 48.38 60.82 0.89 o -7 1 2 0.21 0.10 0.22 o -6 1 2 0.18 0.24 0.20 o -5 1 2 1.65 0.28 0.18 o -4 1 2 227.15 205.63 1.54 o -3 1 2 16.18 15.85 0.34 o -2 1 2 30.20 49.19 0.54 o -1 1 2 367.72 360.65 3.99 o 0 1 2 3562.38 3631.24 42.90 o 1 1 2 3262.20 3171.52 25.52 o 2 1 2 18.04 28.68 0.46 o 3 1 2 458.61 474.36 3.32 o 4 1 2 1363.59 1414.38 9.34 o 5 1 2 79.14 66.10 0.87 o 6 1 2 168.82 173.17 1.60 o 7 1 2 29.18 28.09 0.80 o 8 1 2 83.40 97.24 1.02 o 9 1 2 619.26 580.44 4.09 o 10 1 2 2086.87 2039.57 14.67 o 11 1 2 139.14 139.30 1.82 o 12 1 2 70.95 70.68 1.23 o 13 1 2 82.36 87.26 1.60 o 14 1 2 18.73 18.53 1.06 o 15 1 2 2.97 0.98 1.00 o 16 1 2 225.00 285.09 6.25 o -16 2 2 0.23 0.27 0.86 o -15 2 2 6.82 5.62 1.15 o -14 2 2 22.60 19.73 1.60 o -13 2 2 1.36 1.21 0.38 o -12 2 2 141.87 115.70 1.62 o -11 2 2 23.81 14.05 0.94 o -10 2 2 13.20 11.56 0.56 o -9 2 2 233.31 235.01 2.27 o -8 2 2 539.17 598.02 4.07 o -7 2 2 1378.43 1354.95 9.05 o -6 2 2 36.58 26.26 0.47 o -5 2 2 91.31 131.41 1.08 o -4 2 2 652.22 575.85 5.34 o -3 2 2 35.70 56.95 0.72 o -2 2 2 565.95 581.24 3.63 o -1 2 2 3643.25 3584.66 29.94 o 0 2 2 13621.24 11854.17 99.14 o 1 2 2 632.90 515.27 3.74 o 2 2 2 5.37 6.47 0.58 o 3 2 2 241.92 253.33 2.09 o 4 2 2 281.38 264.50 1.95 o 5 2 2 65.82 84.57 0.78 o 6 2 2 74.44 67.55 1.17 o 7 2 2 747.27 692.19 11.21 o 8 2 2 664.53 598.84 4.13 o 9 2 2 104.86 115.89 1.04 o 10 2 2 119.10 108.45 1.10 o 11 2 2 109.07 104.46 2.37 o 12 2 2 2.47 1.63 0.41 o 13 2 2 56.33 49.67 2.41 o 14 2 2 0.41 0.77 1.03 o 15 2 2 22.32 28.08 2.07 o 16 2 2 0.01 -0.22 1.22 o -15 3 2 16.69 17.67 1.88 o -14 3 2 89.17 95.88 2.32 o -13 3 2 74.23 75.09 2.28 o -12 3 2 33.00 35.67 2.08 o -11 3 2 113.00 102.05 3.09 o -10 3 2 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