#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:07:44 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181143 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/22/2222226.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_2222226_Fobs loop_ _publ_author_name 'Lv, Lu-Ping' 'Li, Wei-Wei' 'Yu, Tie-Ming' 'Yu, Wen-Bo' 'Hu, Xian-Chao' _publ_section_title ; Ethyl (E)-2-(2-furylidene)hydrazinecarboxylate ; _journal_coeditor_code BG2272 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1678 _journal_volume 65 _journal_year 2009 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 118.540 _cell_angle_gamma 90.000 _cell_length_a 14.1502 _cell_length_b 9.2849 _cell_length_c 8.1083 _exptl_crystal_F_000 384.00 _reflns_d_resolution_high 0.8403 _cod_data_source_file bg2272Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 5l in C c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 143.03 _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' 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 5629.75 5463.57 92.05 o 4 0 0 849.64 853.56 15.21 o 6 0 0 1474.85 1530.60 18.34 o 8 0 0 384.44 344.23 14.09 o 10 0 0 90.19 97.24 3.11 o 12 0 0 319.26 320.13 6.98 o 14 0 0 5.78 6.38 1.69 o 1 1 0 3066.81 3092.54 45.96 o 3 1 0 1277.12 1243.63 17.78 o 5 1 0 303.60 284.57 4.30 o 7 1 0 592.32 637.08 5.89 o 9 1 0 70.03 77.06 1.52 o 11 1 0 160.51 162.69 3.13 o 13 1 0 31.85 32.09 2.58 o 0 2 0 3862.40 3842.38 60.09 o 2 2 0 847.83 854.49 11.70 o 4 2 0 422.37 422.00 6.90 o 6 2 0 567.53 584.59 5.55 o 8 2 0 31.47 31.88 1.11 o 10 2 0 349.21 349.12 4.89 o 12 2 0 35.86 33.50 1.62 o 14 2 0 2.16 2.30 0.91 o 1 3 0 1447.45 1462.12 16.65 o 3 3 0 232.68 219.79 4.26 o 5 3 0 150.15 159.06 3.69 o 7 3 0 130.19 131.30 2.12 o 9 3 0 297.48 305.98 3.92 o 11 3 0 0.47 1.05 0.77 o 13 3 0 28.99 31.67 2.15 o 0 4 0 362.40 436.56 11.86 o 2 4 0 866.07 878.81 11.07 o 4 4 0 857.43 865.34 21.74 o 6 4 0 79.47 89.90 1.57 o 8 4 0 277.75 270.53 3.60 o 10 4 0 137.26 147.30 3.04 o 12 4 0 8.61 8.45 1.14 o 1 5 0 113.97 120.27 2.35 o 3 5 0 1046.85 1071.16 13.56 o 5 5 0 156.38 151.85 2.72 o 7 5 0 78.29 80.06 1.63 o 9 5 0 377.01 369.39 4.68 o 11 5 0 10.53 11.47 1.14 o 13 5 0 3.02 1.53 0.99 o 0 6 0 4.08 5.25 0.92 o 2 6 0 335.35 342.61 5.40 o 4 6 0 83.72 77.52 1.92 o 6 6 0 102.02 98.92 2.12 o 8 6 0 169.46 169.42 2.78 o 10 6 0 2.98 1.96 0.86 o 12 6 0 13.83 15.42 1.49 o 1 7 0 152.90 149.50 3.35 o 3 7 0 23.75 22.23 1.66 o 5 7 0 25.33 23.16 1.84 o 7 7 0 15.78 19.01 2.24 o 9 7 0 11.05 10.34 2.43 o 0 8 0 0.01 1.62 1.82 o 2 8 0 35.51 36.22 2.71 o 4 8 0 28.00 27.98 2.58 o 6 8 0 4.23 1.70 1.41 o 8 8 0 9.45 15.00 3.04 o 1 9 0 29.52 23.04 3.24 o 3 9 0 0.95 0.45 1.41 o 5 9 0 8.94 8.27 1.99 o 7 9 0 17.70 17.87 2.66 o 0 10 0 72.30 87.18 7.10 o 2 10 0 1.40 0.66 1.50 o 4 10 0 6.80 3.45 3.14 o 6 10 0 0.19 0.00 3.24 o -15 1 1 7.24 6.73 1.16 o -13 1 1 13.97 13.37 1.18 o -11 1 1 21.38 21.14 1.00 o -9 1 1 30.13 27.34 0.99 o -7 1 1 72.77 74.03 1.32 o -5 1 1 980.53 924.02 11.90 o -3 1 1 653.07 583.49 8.74 o -1 1 1 601.72 570.58 7.83 o 1 1 1 366.15 360.29 4.60 o 3 1 1 148.62 157.21 2.39 o 5 1 1 134.07 143.51 1.77 o 7 1 1 24.31 26.18 1.02 o 9 1 1 104.16 106.70 2.29 o 11 1 1 33.52 35.48 1.67 o 13 1 1 0.80 0.91 0.92 o -14 2 1 5.99 3.51 0.96 o -12 2 1 133.73 132.11 2.99 o -10 2 1 161.07 162.73 2.66 o -8 2 1 1154.02 1120.30 10.29 o -6 2 1 575.55 627.55 8.57 o -2 2 1 8165.48 7853.65 88.71 o 0 2 1 20457.92 18569.56 302.27 o 2 2 1 764.26 705.34 14.96 o 4 2 1 1043.85 1125.00 14.52 o 6 2 1 289.85 293.02 3.66 o 8 2 1 45.68 47.55 1.49 o 10 2 1 221.76 224.92 3.80 o 12 2 1 51.39 54.14 2.10 o -13 3 1 3.70 6.94 1.04 o -11 3 1 25.90 28.69 1.38 o -9 3 1 117.17 112.35 2.14 o -7 3 1 57.66 63.79 1.27 o -5 3 1 18.35 14.74 2.60 o -3 3 1 498.45 459.45 6.13 o -1 3 1 1095.68 1082.83 14.11 o 1 3 1 4785.04 4727.19 59.11 o 3 3 1 1581.91 1681.43 40.60 o 5 3 1 330.88 335.74 4.62 o 7 3 1 267.99 290.55 3.63 o 9 3 1 254.38 256.45 4.01 o 11 3 1 63.11 66.05 2.10 o 13 3 1 16.76 16.37 2.62 o -14 4 1 24.95 24.27 2.72 o -12 4 1 55.20 59.14 2.68 o -10 4 1 188.24 187.83 2.81 o -8 4 1 188.57 192.69 2.63 o -6 4 1 314.82 300.76 6.58 o -4 4 1 85.42 85.11 2.06 o -2 4 1 289.81 292.26 5.09 o 0 4 1 331.01 321.47 4.64 o 2 4 1 630.15 614.04 8.11 o 4 4 1 257.83 268.11 3.96 o 6 4 1 45.20 48.34 1.22 o 8 4 1 177.98 180.27 3.16 o 10 4 1 18.09 20.71 2.87 o 12 4 1 4.86 6.75 1.14 o -13 5 1 2.60 0.60 0.95 o -11 5 1 46.42 53.19 1.76 o -9 5 1 67.63 66.20 1.66 o -7 5 1 14.96 6.38 2.18 o -5 5 1 30.83 32.82 1.17 o -3 5 1 64.12 62.63 1.86 o -1 5 1 359.96 356.48 5.04 o 1 5 1 284.32 298.35 4.13 o 3 5 1 17.20 17.07 0.90 o 5 5 1 99.71 91.55 1.63 o 7 5 1 29.31 31.83 2.46 o 9 5 1 5.45 4.39 0.90 o 11 5 1 2.90 2.36 0.96 o -12 6 1 6.13 6.67 3.14 o -10 6 1 16.93 17.28 1.39 o -8 6 1 96.53 104.74 3.95 o -6 6 1 66.04 68.47 3.13 o -4 6 1 51.60 54.74 1.91 o -2 6 1 59.57 61.62 1.71 o 0 6 1 6.32 4.88 0.57 o 2 6 1 58.64 54.86 1.76 o 4 6 1 58.51 55.55 1.78 o 6 6 1 4.23 5.51 1.09 o 8 6 1 2.82 3.88 1.12 o 10 6 1 2.53 3.75 1.36 o -11 7 1 24.75 23.38 1.99 o -9 7 1 82.71 80.68 2.96 o -7 7 1 21.62 22.75 1.68 o -5 7 1 152.21 154.86 3.69 o -3 7 1 111.33 118.50 3.08 o -1 7 1 10.13 11.44 1.10 o 1 7 1 90.61 94.48 4.25 o 3 7 1 127.22 125.25 3.51 o 5 7 1 0.90 0.22 0.70 o 7 7 1 44.40 41.69 2.18 o 9 7 1 10.42 11.15 1.82 o -10 8 1 12.91 10.75 2.64 o -8 8 1 48.44 50.40 3.52 o -6 8 1 16.73 17.98 5.07 o -4 8 1 19.92 17.63 1.78 o -2 8 1 108.09 111.40 3.73 o 0 8 1 30.64 34.46 2.18 o 2 8 1 8.01 8.99 1.79 o 4 8 1 57.97 62.26 3.58 o 6 8 1 18.06 14.19 2.84 o -9 9 1 0.90 3.58 2.06 o -7 9 1 14.26 11.19 2.29 o -5 9 1 15.14 14.31 4.56 o -3 9 1 36.49 39.57 3.26 o -1 9 1 5.76 1.91 2.23 o 1 9 1 0.52 0.27 1.27 o 3 9 1 11.78 12.06 2.19 o 5 9 1 32.45 31.68 3.17 o 7 9 1 2.65 0.00 1.82 o -6 10 1 6.28 5.74 2.18 o -4 10 1 11.35 10.80 2.39 o -2 10 1 1.86 0.00 1.50 o 0 10 1 9.32 7.48 2.22 o 2 10 1 10.20 9.17 2.28 o 4 10 1 23.77 22.58 5.47 o -16 0 2 11.40 15.22 2.58 o -14 0 2 27.84 25.50 4.46 o -12 0 2 49.49 50.42 2.23 o -10 0 2 701.02 687.39 9.67 o -8 0 2 2053.78 2183.14 35.07 o -6 0 2 479.02 449.49 9.33 o -4 0 2 1828.79 1798.15 31.02 o -2 0 2 12373.97 11947.76 236.40 o 0 0 2 1837.10 1777.06 30.21 o 4 0 2 1652.19 1683.20 23.55 o 6 0 2 746.63 704.67 21.69 o 8 0 2 89.45 98.19 3.10 o 10 0 2 568.42 596.82 16.52 o 12 0 2 17.74 16.63 3.14 o -15 1 2 3.18 3.24 1.12 o -13 1 2 113.87 99.52 2.41 o -11 1 2 137.12 123.21 2.27 o -9 1 2 334.86 336.64 4.00 o -7 1 2 1376.86 1418.72 16.60 o -5 1 2 945.76 921.68 11.71 o -3 1 2 2287.80 2080.97 23.51 o -1 1 2 7110.13 6804.09 113.74 o 1 1 2 1217.63 1156.32 14.06 o 3 1 2 1522.03 1613.81 17.46 o 5 1 2 7.19 7.10 0.94 o 7 1 2 39.62 40.26 1.36 o 9 1 2 317.23 318.21 4.79 o 11 1 2 8.97 7.78 1.20 o -14 2 2 34.84 28.64 5.30 o -12 2 2 43.13 44.08 1.50 o -10 2 2 12.85 16.54 0.97 o -8 2 2 152.83 152.56 2.16 o -6 2 2 862.00 847.73 11.35 o -4 2 2 334.99 315.23 4.64 o -2 2 2 227.49 240.98 3.32 o 0 2 2 8084.75 7888.88 138.25 o 2 2 2 224.39 236.05 3.47 o 4 2 2 17.28 19.29 0.68 o 6 2 2 18.43 16.79 0.98 o 8 2 2 67.32 66.50 3.16 o 10 2 2 42.07 41.40 1.78 o 12 2 2 16.84 17.07 2.18 o -15 3 2 14.47 13.57 1.35 o -13 3 2 4.16 3.50 0.83 o -11 3 2 164.22 156.22 2.70 o -9 3 2 128.42 128.58 2.14 o -7 3 2 61.82 71.83 2.59 o -5 3 2 433.01 409.58 4.91 o -3 3 2 807.85 858.87 10.76 o -1 3 2 1449.17 1520.21 20.66 o 1 3 2 366.73 367.03 6.67 o 3 3 2 405.39 409.48 4.79 o 5 3 2 210.85 207.97 2.78 o 7 3 2 0.09 0.34 0.55 o 9 3 2 26.91 24.53 1.52 o 11 3 2 25.43 29.22 1.76 o -14 4 2 9.34 8.56 1.16 o -12 4 2 12.68 12.36 1.11 o -10 4 2 236.13 233.57 3.25 o -8 4 2 89.64 98.75 1.76 o -6 4 2 709.57 710.40 8.04 o -4 4 2 485.10 454.34 5.28 o -2 4 2 27.60 25.25 1.13 o 0 4 2 1483.98 1460.82 16.07 o 2 4 2 611.60 650.52 7.14 o 4 4 2 40.17 44.78 1.16 o 6 4 2 56.42 54.66 1.60 o 8 4 2 73.09 74.11 2.05 o 10 4 2 8.46 10.14 1.46 o -13 5 2 0.30 1.36 0.89 o -11 5 2 220.53 221.32 3.91 o -9 5 2 0.88 1.30 0.56 o -7 5 2 31.53 30.44 1.25 o -5 5 2 81.38 90.47 2.26 o -3 5 2 101.29 99.84 2.89 o -1 5 2 34.13 33.73 1.28 o 1 5 2 2376.84 2395.42 23.27 o 3 5 2 123.85 123.17 2.37 o 5 5 2 11.15 12.06 1.35 o 7 5 2 76.50 67.94 2.53 o 9 5 2 0.05 0.29 0.85 o 11 5 2 4.60 2.71 1.56 o -12 6 2 11.82 11.59 1.33 o -10 6 2 321.52 341.75 5.77 o -8 6 2 3.94 2.73 0.95 o -6 6 2 9.90 11.01 1.52 o -4 6 2 190.72 194.94 3.80 o -2 6 2 139.32 124.48 2.64 o 0 6 2 0.53 0.33 0.56 o 2 6 2 288.46 285.45 4.56 o 4 6 2 163.27 159.52 3.65 o 6 6 2 22.13 20.82 2.23 o 8 6 2 92.22 103.88 3.95 o 10 6 2 1.73 0.29 1.32 o -11 7 2 48.23 51.25 2.28 o -9 7 2 80.81 83.87 2.62 o -7 7 2 9.16 14.12 3.19 o -5 7 2 23.81 23.78 2.40 o -3 7 2 86.08 82.16 2.28 o -1 7 2 4.08 5.62 0.92 o 1 7 2 108.96 108.82 2.61 o 3 7 2 127.19 125.47 2.99 o 5 7 2 18.39 18.40 1.80 o 7 7 2 18.84 20.35 1.99 o 9 7 2 6.97 6.82 1.72 o -10 8 2 2.10 1.43 1.25 o -8 8 2 40.55 43.15 2.44 o -6 8 2 9.95 8.59 1.31 o -4 8 2 5.11 5.85 1.47 o -2 8 2 11.76 16.87 1.52 o 0 8 2 59.94 63.93 2.35 o 2 8 2 32.15 29.29 3.37 o 4 8 2 11.30 9.29 1.48 o 6 8 2 1.48 2.64 1.42 o 8 8 2 11.01 10.14 2.23 o -9 9 2 7.93 8.93 2.27 o -7 9 2 10.14 10.79 3.75 o -5 9 2 4.73 2.84 1.80 o -3 9 2 12.19 12.31 2.24 o -1 9 2 59.53 65.07 3.19 o 1 9 2 15.70 17.58 3.65 o 3 9 2 30.09 29.51 3.65 o 5 9 2 1.32 2.03 2.43 o -6 10 2 1.11 0.00 3.24 o -4 10 2 9.31 9.09 2.34 o -2 10 2 78.41 74.41 6.89 o 0 10 2 1.84 2.99 1.93 o 2 10 2 2.42 3.18 1.90 o -15 1 3 16.98 13.27 1.29 o -13 1 3 70.30 64.17 2.55 o -11 1 3 32.04 30.31 1.19 o -9 1 3 67.48 68.07 1.92 o -7 1 3 673.50 657.54 9.43 o -5 1 3 318.05 305.92 4.72 o -3 1 3 71.47 85.64 1.79 o -1 1 3 105.17 106.52 2.84 o 1 1 3 144.31 141.90 1.99 o 3 1 3 40.79 41.65 1.35 o 5 1 3 134.09 128.18 2.71 o 7 1 3 4.02 4.29 1.08 o 9 1 3 7.36 8.88 1.77 o 11 1 3 0.96 1.50 0.99 o -16 2 3 7.24 5.38 1.61 o -14 2 3 16.44 17.09 1.14 o -12 2 3 60.14 54.43 1.56 o -10 2 3 12.45 10.92 0.76 o -8 2 3 155.46 189.38 7.02 o -6 2 3 903.01 901.54 12.57 o -4 2 3 981.94 970.26 12.23 o -2 2 3 90.93 92.27 4.56 o 0 2 3 5.60 3.46 0.37 o 2 2 3 697.89 757.22 7.39 o 4 2 3 306.76 329.03 4.36 o 6 2 3 140.76 136.94 2.65 o 8 2 3 141.35 146.37 4.16 o 10 2 3 73.10 78.73 2.79 o -15 3 3 1.92 1.42 0.85 o -13 3 3 73.65 69.79 2.07 o -11 3 3 233.18 229.53 3.16 o -9 3 3 41.45 19.53 5.27 o -7 3 3 302.29 298.55 4.16 o -5 3 3 109.79 118.77 2.29 o -3 3 3 95.79 84.41 1.85 o -1 3 3 648.51 636.46 6.44 o 1 3 3 1125.26 1124.60 11.33 o 3 3 3 63.56 62.24 1.71 o 5 3 3 55.20 54.78 1.57 o 7 3 3 19.65 17.31 1.81 o 9 3 3 7.09 8.15 1.12 o -14 4 3 2.74 1.69 0.78 o -12 4 3 33.84 37.55 1.66 o -10 4 3 225.28 223.22 3.75 o -8 4 3 134.88 129.89 2.52 o -6 4 3 322.29 336.18 4.96 o -4 4 3 193.90 193.61 3.33 o -2 4 3 684.89 673.21 8.18 o 0 4 3 1917.31 1822.56 18.05 o 2 4 3 182.00 180.97 2.80 o 4 4 3 65.12 62.93 2.12 o 6 4 3 16.24 15.06 1.25 o 8 4 3 73.16 75.90 2.82 o 10 4 3 3.67 3.20 1.33 o -13 5 3 8.04 9.60 1.35 o -11 5 3 45.17 51.55 3.31 o -9 5 3 65.78 62.43 2.12 o -7 5 3 3.89 4.35 0.88 o -5 5 3 481.85 488.83 6.66 o -3 5 3 214.53 229.51 4.20 o -1 5 3 16.36 20.53 1.24 o 1 5 3 11.61 15.11 1.09 o 3 5 3 32.32 32.77 2.07 o 5 5 3 32.25 31.47 5.68 o 7 5 3 9.53 11.11 4.05 o 9 5 3 2.94 2.15 1.52 o -14 6 3 3.88 3.47 1.28 o -12 6 3 57.53 60.46 2.45 o -10 6 3 56.44 60.97 2.65 o -8 6 3 35.69 36.14 2.26 o -6 6 3 122.66 120.96 2.93 o -4 6 3 6.00 7.61 0.97 o -2 6 3 39.17 38.91 1.63 o 0 6 3 8.41 7.58 0.97 o 2 6 3 60.72 58.05 3.09 o 4 6 3 26.04 26.71 3.38 o 6 6 3 5.77 5.62 1.47 o 8 6 3 2.96 2.25 1.31 o -11 7 3 6.74 6.13 1.30 o -9 7 3 12.95 13.92 3.04 o -7 7 3 12.91 16.07 2.50 o -5 7 3 27.67 27.36 1.81 o -3 7 3 23.24 26.90 2.28 o -1 7 3 187.16 186.68 3.78 o 1 7 3 265.08 267.06 4.73 o 3 7 3 22.45 21.68 1.76 o 5 7 3 9.90 6.53 2.02 o 7 7 3 0.38 1.26 1.33 o -10 8 3 55.19 61.47 2.54 o -8 8 3 0.29 0.67 0.93 o -6 8 3 12.47 11.86 1.39 o -4 8 3 56.96 56.17 2.30 o -2 8 3 90.22 95.21 2.73 o 0 8 3 31.73 36.76 4.62 o 2 8 3 26.70 23.57 1.68 o 4 8 3 39.57 43.35 4.42 o 6 8 3 1.72 2.03 1.62 o -9 9 3 38.48 38.82 3.18 o -7 9 3 16.89 19.43 1.96 o -5 9 3 0.09 0.16 0.96 o -3 9 3 2.78 1.58 1.19 o -1 9 3 36.55 35.41 3.17 o 1 9 3 16.76 12.17 2.05 o 3 9 3 46.20 43.45 3.51 o -4 10 3 14.05 10.58 3.24 o -2 10 3 8.16 9.26 2.28 o 0 10 3 2.27 2.22 1.93 o -16 0 4 14.01 16.55 3.35 o -14 0 4 136.61 128.13 4.76 o -12 0 4 167.48 157.24 3.71 o -10 0 4 216.55 226.30 6.59 o -8 0 4 41.79 29.70 10.44 o -6 0 4 1580.31 1682.58 23.11 o -4 0 4 1296.45 1342.98 29.80 o -2 0 4 366.06 364.94 9.73 o 0 0 4 354.67 353.12 9.33 o 2 0 4 767.59 817.44 12.77 o 4 0 4 130.70 128.84 4.05 o 6 0 4 41.97 39.62 2.18 o 8 0 4 157.51 157.53 5.27 o 10 0 4 6.42 8.78 2.64 o -15 1 4 12.13 9.09 0.97 o -13 1 4 21.86 22.49 1.25 o -11 1 4 218.71 214.29 3.05 o -9 1 4 572.88 571.01 7.20 o -7 1 4 8.39 5.76 1.69 o -5 1 4 62.41 62.65 1.43 o -3 1 4 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