#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/40/2234067.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_2234067_Fobs loop_ _publ_author_name 'Li, Hui' 'Su, Peng-Fei' 'Tong, Jun-Feng' 'Wang, Bo-Zhou' _publ_section_title ; Diethyl 2,2'-bis(hydroxyimino)-3,3'-(hydrazinediylidene)dibutanoate ; _journal_coeditor_code ZL2446 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o842 _journal_volume 68 _journal_year 2012 _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 99.782 _cell_angle_gamma 90.000 _cell_length_a 10.8587 _cell_length_b 8.3068 _cell_length_c 8.8465 _exptl_crystal_F_000 332.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file zl2446Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' LIHUI in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 115.47 _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 25.00 20.79 0.44 o 2 0 0 2532.19 2416.27 42.81 o 3 0 0 13333.39 11072.22 134.94 o 4 0 0 63.70 75.22 1.18 o 5 0 0 1.27 1.50 0.19 o 6 0 0 54.05 54.09 1.22 o 7 0 0 724.57 803.08 10.26 o 8 0 0 29.87 29.77 0.93 o 9 0 0 0.60 0.71 0.33 o 10 0 0 32.72 30.65 0.98 o 11 0 0 11.12 12.79 1.11 o 12 0 0 35.46 41.36 1.89 o 1 1 0 462.68 458.93 5.78 o 2 1 0 1292.60 1234.59 16.39 o 3 1 0 83.03 91.86 1.11 o 4 1 0 125.83 151.52 1.62 o 5 1 0 0.28 0.75 0.11 o 6 1 0 751.31 749.21 6.75 o 7 1 0 8.96 8.15 0.52 o 8 1 0 631.03 619.77 5.77 o 9 1 0 24.46 23.75 0.59 o 10 1 0 14.31 14.76 0.62 o 11 1 0 49.90 54.08 1.16 o 12 1 0 5.36 5.46 0.63 o 0 2 0 547.94 486.58 6.13 o 1 2 0 11.49 7.36 0.23 o 2 2 0 1.94 0.97 0.13 o 3 2 0 31.14 31.35 0.55 o 4 2 0 92.84 102.50 1.33 o 5 2 0 1000.84 1019.42 9.00 o 6 2 0 23.47 27.16 0.54 o 7 2 0 4.49 7.94 0.39 o 8 2 0 297.56 298.52 3.04 o 9 2 0 273.10 273.30 3.36 o 10 2 0 0.98 0.86 0.29 o 11 2 0 0.88 1.46 0.39 o 12 2 0 44.29 47.16 1.37 o 1 3 0 1013.95 952.74 12.40 o 2 3 0 569.31 564.34 5.91 o 3 3 0 1460.94 1560.11 15.79 o 4 3 0 431.31 404.13 4.41 o 5 3 0 25.69 23.94 0.57 o 6 3 0 150.77 164.21 1.80 o 7 3 0 83.65 81.51 1.12 o 8 3 0 18.65 18.52 0.64 o 9 3 0 7.99 8.86 0.53 o 10 3 0 71.56 76.85 1.43 o 11 3 0 14.50 15.51 1.50 o 12 3 0 2.21 1.36 0.43 o 0 4 0 1436.98 1337.17 13.25 o 1 4 0 108.71 120.36 1.18 o 2 4 0 236.46 271.08 3.09 o 3 4 0 778.19 845.63 7.45 o 4 4 0 143.98 143.89 1.88 o 5 4 0 498.01 504.33 5.50 o 6 4 0 7.67 7.67 0.58 o 7 4 0 137.42 133.85 2.20 o 8 4 0 257.50 256.79 3.23 o 9 4 0 3.61 4.03 0.42 o 10 4 0 108.48 108.89 1.82 o 11 4 0 0.07 0.28 0.39 o 1 5 0 200.03 184.08 1.70 o 2 5 0 311.59 321.57 3.51 o 3 5 0 244.22 285.33 4.09 o 4 5 0 76.39 85.15 1.35 o 5 5 0 30.12 28.55 0.72 o 6 5 0 18.20 20.07 0.86 o 7 5 0 4.44 4.20 1.22 o 8 5 0 5.35 6.44 0.51 o 9 5 0 38.10 42.36 1.55 o 10 5 0 13.53 13.10 0.90 o 0 6 0 2.01 2.00 0.35 o 1 6 0 33.57 35.75 0.69 o 2 6 0 34.01 35.90 0.83 o 3 6 0 2.59 3.72 0.38 o 4 6 0 12.56 10.51 0.51 o 5 6 0 86.40 86.63 1.85 o 6 6 0 3.36 0.80 0.78 o 7 6 0 3.34 3.68 0.55 o 8 6 0 70.02 75.62 1.85 o 9 6 0 51.88 49.35 1.53 o 10 6 0 2.72 2.41 0.51 o 1 7 0 16.69 16.88 0.56 o 2 7 0 209.89 209.05 2.76 o 3 7 0 13.05 10.85 0.71 o 4 7 0 65.90 61.92 1.57 o 5 7 0 35.53 30.61 1.14 o 6 7 0 20.73 16.64 1.11 o 7 7 0 3.54 4.02 0.59 o 8 7 0 73.79 72.20 1.93 o 0 8 0 1122.90 1124.89 14.66 o 1 8 0 1.58 1.35 0.34 o 2 8 0 76.04 78.51 1.49 o 3 8 0 140.99 143.14 2.75 o 4 8 0 0.01 -0.15 0.35 o 5 8 0 8.31 9.49 0.77 o 6 8 0 3.11 3.38 0.59 o 7 8 0 41.86 43.11 1.56 o 1 9 0 26.15 26.10 0.90 o 2 9 0 18.79 20.52 1.01 o 3 9 0 2.39 1.76 0.53 o 4 9 0 2.33 2.64 0.55 o 5 9 0 3.10 2.53 0.78 o -12 1 1 9.29 10.74 0.79 o -11 1 1 59.43 64.61 1.65 o -10 1 1 109.91 113.91 2.16 o -9 1 1 249.12 257.99 3.19 o -8 1 1 13.97 13.10 0.43 o -7 1 1 202.68 202.56 2.48 o -6 1 1 65.84 72.81 0.90 o -5 1 1 3.44 2.30 0.15 o -4 1 1 22.97 12.55 0.43 o -3 1 1 123.60 131.20 1.30 o -2 1 1 128.28 117.31 1.30 o -1 1 1 5062.98 4839.98 174.73 o 0 1 1 2001.93 2036.66 36.47 o 1 1 1 1422.75 1314.22 13.01 o 2 1 1 624.58 614.96 6.19 o 3 1 1 222.07 227.87 2.48 o 4 1 1 1249.11 1219.99 15.05 o 5 1 1 6.24 11.95 0.40 o 6 1 1 106.82 97.18 1.15 o 7 1 1 416.99 410.10 4.42 o 8 1 1 10.80 11.51 0.93 o 9 1 1 0.21 0.17 0.19 o 10 1 1 1.26 1.98 0.42 o 11 1 1 14.07 16.36 0.95 o 12 1 1 0.67 0.67 0.56 o -12 2 1 5.79 5.98 1.45 o -11 2 1 0.59 0.87 0.31 o -10 2 1 8.28 7.40 0.56 o -9 2 1 139.52 137.18 1.97 o -8 2 1 0.34 0.30 0.24 o -7 2 1 401.82 438.60 4.17 o -6 2 1 0.02 0.06 0.13 o -5 2 1 71.74 77.43 0.92 o -4 2 1 541.71 582.95 7.43 o -3 2 1 199.26 204.48 2.27 o -2 2 1 141.03 142.71 1.60 o -1 2 1 161.49 156.43 2.75 o 0 2 1 815.71 809.41 6.97 o 1 2 1 576.88 630.24 4.93 o 2 2 1 36.17 37.54 0.51 o 3 2 1 80.17 73.71 1.03 o 4 2 1 0.27 0.73 0.11 o 5 2 1 162.98 185.02 1.90 o 6 2 1 43.97 38.26 0.74 o 7 2 1 408.55 413.33 3.99 o 8 2 1 9.81 10.03 0.41 o 9 2 1 1.63 0.67 0.22 o 10 2 1 11.90 14.63 0.79 o 11 2 1 5.24 3.48 0.51 o 12 2 1 0.09 0.33 0.56 o -12 3 1 15.24 16.86 0.75 o -11 3 1 0.16 -0.06 0.35 o -10 3 1 41.61 39.27 0.98 o -9 3 1 3.86 3.54 0.37 o -8 3 1 26.11 26.69 0.75 o -7 3 1 26.18 19.77 0.73 o -6 3 1 53.56 58.51 0.84 o -5 3 1 61.73 58.88 0.91 o -4 3 1 62.83 94.17 1.25 o -3 3 1 1684.27 1772.43 17.86 o -2 3 1 403.00 349.97 3.19 o -1 3 1 7.67 9.64 0.26 o 0 3 1 2069.67 2124.00 23.80 o 1 3 1 0.62 0.42 0.10 o 2 3 1 375.33 398.16 3.66 o 3 3 1 573.55 568.80 6.01 o 4 3 1 275.99 298.58 3.36 o 5 3 1 58.21 64.05 1.07 o 6 3 1 54.08 46.57 0.76 o 7 3 1 75.12 76.04 1.08 o 8 3 1 24.69 28.04 0.75 o 9 3 1 71.26 73.20 4.00 o 10 3 1 16.82 18.82 1.28 o 11 3 1 0.20 -0.33 0.31 o -11 4 1 0.98 1.15 0.39 o -10 4 1 1.56 1.84 0.34 o -9 4 1 20.02 19.77 0.74 o -8 4 1 16.25 17.43 0.66 o -7 4 1 10.43 13.09 0.74 o -6 4 1 15.11 17.60 1.56 o -5 4 1 58.90 62.82 1.21 o -4 4 1 2.50 1.45 0.24 o -3 4 1 0.10 0.00 0.08 o -2 4 1 321.62 320.65 3.32 o -1 4 1 75.89 89.73 1.78 o 0 4 1 1.45 2.33 0.22 o 1 4 1 165.50 144.15 1.27 o 2 4 1 17.93 26.04 0.50 o 3 4 1 27.77 20.80 0.55 o 4 4 1 42.24 45.35 0.88 o 5 4 1 8.70 9.23 0.50 o 6 4 1 20.54 22.06 0.67 o 7 4 1 26.08 21.37 0.58 o 8 4 1 0.03 -0.06 0.28 o 9 4 1 3.90 4.56 0.59 o 10 4 1 2.60 1.61 0.47 o 11 4 1 0.28 0.11 0.39 o -11 5 1 15.26 17.12 0.76 o -10 5 1 5.38 4.86 0.51 o -9 5 1 9.94 9.96 0.61 o -8 5 1 23.55 26.35 0.83 o -7 5 1 0.76 0.69 0.35 o -6 5 1 0.85 0.89 0.31 o -5 5 1 110.45 99.27 1.93 o -4 5 1 15.80 15.06 0.40 o -3 5 1 120.01 111.99 1.30 o -2 5 1 193.05 210.56 2.15 o -1 5 1 23.65 19.73 0.45 o 0 5 1 123.94 113.78 1.21 o 1 5 1 79.52 74.11 1.01 o 2 5 1 154.00 149.98 1.51 o 3 5 1 21.23 24.43 0.66 o 4 5 1 90.06 89.61 1.41 o 5 5 1 0.00 0.14 0.23 o 6 5 1 9.14 7.64 0.47 o 7 5 1 8.69 9.74 0.71 o 8 5 1 26.79 25.43 1.06 o 9 5 1 104.55 113.29 2.40 o 10 5 1 4.21 5.07 0.63 o -10 6 1 8.21 9.50 0.75 o -9 6 1 41.51 44.89 1.15 o -8 6 1 0.00 0.20 0.43 o -7 6 1 38.15 30.38 1.14 o -6 6 1 0.42 -0.22 0.31 o -5 6 1 21.05 19.92 0.82 o -4 6 1 15.80 14.62 0.71 o -3 6 1 82.44 88.26 1.40 o -2 6 1 42.35 38.41 0.83 o -1 6 1 8.11 6.33 0.40 o 0 6 1 0.14 0.10 0.14 o 1 6 1 405.91 392.32 3.40 o 2 6 1 56.08 52.78 1.37 o 3 6 1 72.37 86.46 1.43 o 4 6 1 81.55 70.33 1.28 o 5 6 1 34.45 29.63 0.81 o 6 6 1 2.87 2.10 0.43 o 7 6 1 2.85 2.99 0.51 o 8 6 1 49.27 52.39 1.53 o 9 6 1 2.47 2.48 0.55 o -9 7 1 35.33 36.99 1.39 o -8 7 1 0.01 -0.06 0.45 o -7 7 1 24.14 22.39 1.06 o -6 7 1 0.49 0.28 0.50 o -5 7 1 6.47 6.53 0.66 o -4 7 1 10.22 8.11 0.66 o -3 7 1 64.26 62.61 1.53 o -2 7 1 21.39 23.35 0.70 o -1 7 1 256.95 261.07 3.25 o 0 7 1 347.95 350.16 3.61 o 1 7 1 36.49 37.16 0.79 o 2 7 1 5.47 5.74 0.42 o 3 7 1 106.93 107.74 1.75 o 4 7 1 79.58 73.56 1.66 o 5 7 1 6.84 4.51 0.61 o 6 7 1 0.11 -0.17 0.72 o 7 7 1 86.28 86.04 2.56 o 8 7 1 6.19 5.35 0.66 o -7 8 1 5.52 5.60 0.71 o -6 8 1 9.52 8.57 0.79 o -5 8 1 14.06 16.57 0.94 o -4 8 1 0.55 0.66 0.43 o -3 8 1 2.29 2.94 0.51 o -2 8 1 30.81 31.75 1.18 o -1 8 1 7.09 8.26 0.55 o 0 8 1 3.67 2.95 0.42 o 1 8 1 35.47 33.43 1.24 o 2 8 1 0.72 0.67 0.34 o 3 8 1 7.03 6.17 0.49 o 4 8 1 3.29 2.45 0.51 o 5 8 1 1.16 0.95 0.45 o 6 8 1 14.85 16.63 1.01 o 7 8 1 1.32 1.33 0.61 o -5 9 1 0.01 -0.13 0.67 o -4 9 1 6.62 5.88 0.69 o -3 9 1 7.16 6.81 0.74 o -2 9 1 1.44 1.68 0.78 o -1 9 1 132.53 134.86 4.28 o 0 9 1 1.96 2.04 0.35 o 1 9 1 30.08 31.87 0.95 o 2 9 1 16.99 15.15 0.72 o 3 9 1 1.83 1.33 0.47 o 4 9 1 26.95 29.48 1.25 o -12 0 2 53.99 55.15 2.22 o -11 0 2 7.14 6.45 1.00 o -10 0 2 799.48 776.11 14.45 o -9 0 2 90.41 89.06 2.67 o -8 0 2 20.95 23.27 0.72 o -7 0 2 142.58 127.84 2.07 o -6 0 2 8.16 11.54 0.72 o -5 0 2 35.71 34.18 0.69 o -4 0 2 1.89 2.59 0.19 o -3 0 2 742.09 841.56 10.38 o -2 0 2 7865.05 6939.17 224.94 o -1 0 2 1233.29 1141.03 20.01 o 0 0 2 4425.85 4118.02 49.68 o 1 0 2 712.16 629.78 7.69 o 2 0 2 1952.78 1947.43 23.37 o 3 0 2 1060.43 1052.18 12.96 o 4 0 2 1699.29 1782.37 44.81 o 5 0 2 9.88 17.25 0.51 o 6 0 2 14.72 14.43 2.17 o 7 0 2 216.36 214.62 5.28 o 8 0 2 5.46 4.05 0.44 o 9 0 2 22.84 19.24 1.11 o 10 0 2 42.34 43.81 1.78 o 11 0 2 4.65 8.23 0.89 o 12 0 2 46.75 51.48 2.11 o -12 1 2 0.03 -0.11 0.44 o -11 1 2 18.37 19.10 0.98 o -10 1 2 264.64 272.08 4.25 o -9 1 2 66.90 68.10 1.24 o -8 1 2 108.90 95.87 2.55 o -7 1 2 109.25 98.97 1.30 o -6 1 2 11.82 17.71 0.37 o -5 1 2 338.54 326.08 3.06 o -4 1 2 473.45 480.47 4.32 o -3 1 2 281.59 248.73 3.30 o -2 1 2 8555.52 7704.67 94.30 o -1 1 2 299.95 309.70 2.79 o 0 1 2 73.66 58.88 0.94 o 1 1 2 2704.27 2598.55 26.24 o 2 1 2 27.94 22.78 0.36 o 3 1 2 463.39 454.05 5.18 o 4 1 2 964.12 1029.89 12.24 o 5 1 2 182.30 221.95 2.21 o 6 1 2 127.45 147.01 1.96 o 7 1 2 252.84 246.60 2.84 o 8 1 2 21.10 18.87 0.58 o 9 1 2 20.15 22.26 0.66 o 10 1 2 44.27 40.55 1.18 o 11 1 2 30.24 29.86 1.06 o 12 1 2 1.04 2.22 0.67 o -12 2 2 1.61 1.93 0.51 o -11 2 2 12.00 12.49 0.83 o -10 2 2 53.17 55.91 1.17 o -9 2 2 21.97 23.95 0.98 o -8 2 2 23.77 25.93 0.72 o -7 2 2 268.72 272.26 3.21 o -6 2 2 111.65 104.43 1.20 o -5 2 2 58.85 60.27 0.76 o -4 2 2 342.61 330.08 4.44 o -3 2 2 66.43 62.65 1.78 o -2 2 2 435.74 426.64 3.81 o -1 2 2 5925.43 5700.42 79.11 o 0 2 2 404.88 422.61 3.38 o 1 2 2 2332.66 2278.19 19.55 o 2 2 2 2882.44 2643.36 22.70 o 3 2 2 352.04 376.75 5.75 o 4 2 2 301.38 324.39 3.54 o 5 2 2 705.66 687.69 7.22 o 6 2 2 1111.02 1134.19 11.69 o 7 2 2 126.17 119.32 5.71 o 8 2 2 134.56 132.81 3.84 o 9 2 2 124.15 117.06 2.92 o 10 2 2 7.39 5.03 0.55 o 11 2 2 0.73 0.22 0.44 o -12 3 2 4.36 4.28 0.63 o -11 3 2 0.73 1.43 0.34 o -10 3 2 51.42 56.19 1.30 o -9 3 2 28.31 28.41 0.83 o -8 3 2 25.06 23.81 0.70 o -7 3 2 387.46 371.43 4.26 o -6 3 2 83.48 85.69 1.61 o -5 3 2 275.98 283.80 3.14 o -4 3 2 460.61 475.55 5.04 o -3 3 2 471.95 502.01 4.51 o -2 3 2 862.56 830.47 7.28 o -1 3 2 333.88 340.01 3.14 o 0 3 2 799.17 790.36 7.19 o 1 3 2 0.06 0.29 0.10 o 2 3 2 502.58 580.95 5.25 o 3 3 2 251.25 259.18 2.55 o 4 3 2 27.03 26.04 0.60 o 5 3 2 0.39 0.16 0.16 o 6 3 2 292.88 293.79 2.97 o 7 3 2 168.25 179.80 2.37 o 8 3 2 0.30 0.42 0.22 o 9 3 2 0.01 0.03 0.24 o 10 3 2 1.63 2.47 0.47 o 11 3 2 1.71 2.22 0.67 o -11 4 2 12.41 15.91 0.71 o -10 4 2 28.14 27.65 0.94 o -9 4 2 0.07 0.14 0.29 o -8 4 2 0.03 -0.01 0.23 o -7 4 2 2.25 1.51 0.39 o -6 4 2 3.93 2.28 0.50 o -5 4 2 151.07 144.89 2.44 o -4 4 2 57.01 72.31 0.92 o -3 4 2 75.51 61.68 2.18 o -2 4 2 251.63 277.34 3.14 o -1 4 2 0.06 0.86 0.12 o 0 4 2 427.95 464.83 3.85 o 1 4 2 255.77 299.27 2.59 o 2 4 2 22.51 30.93 0.58 o 3 4 2 75.95 80.31 1.05 o 4 4 2 52.22 43.85 1.61 o 5 4 2 25.86 21.64 0.62 o 6 4 2 160.83 167.07 2.27 o 7 4 2 121.04 119.69 2.00 o 8 4 2 449.32 470.38 7.85 o 9 4 2 0.03 -0.06 0.50 o 10 4 2 4.23 2.28 0.47 o -11 5 2 0.36 0.48 0.34 o -10 5 2 12.87 13.29 0.70 o -9 5 2 13.15 12.52 0.68 o -8 5 2 46.69 38.24 1.22 o -7 5 2 88.42 78.13 1.77 o -6 5 2 12.19 16.57 0.79 o -5 5 2 163.53 158.76 2.14 o -4 5 2 25.79 30.94 0.75 o -3 5 2 13.61 16.75 0.45 o -2 5 2 209.59 194.73 2.02 o -1 5 2 11.39 13.31 0.49 o 0 5 2 87.45 83.50 1.11 o 1 5 2 10.55 10.85 0.31 o 2 5 2 69.80 72.10 1.01 o 3 5 2 198.00 224.32 2.40 o 4 5 2 76.59 73.98 1.30 o 5 5 2 0.76 0.59 0.26 o 6 5 2 200.49 212.52 3.95 o 7 5 2 50.70 48.28 1.11 o 8 5 2 11.01 14.12 1.95 o 9 5 2 7.65 8.38 0.74 o 10 5 2 0.08 0.04 0.67 o -10 6 2 15.36 16.56 0.77 o -9 6 2 0.12 0.01 0.34 o -8 6 2 1.92 1.28 0.47 o -7 6 2 41.07 35.80 1.22 o -6 6 2 16.12 11.89 1.28 o -5 6 2 13.36 13.46 0.71 o -4 6 2 46.48 52.26 1.34 o -3 6 2 59.19 55.78 1.06 o -2 6 2 25.98 27.34 0.60 o -1 6 2 520.81 520.46 4.86 o 0 6 2 154.12 153.30 1.82 o 1 6 2 305.18 306.79 2.79 o 2 6 2 157.19 151.20 1.79 o 3 6 2 0.01 -0.12 0.21 o 4 6 2 96.95 94.16 1.56 o 5 6 2 34.65 33.63 0.89 o 6 6 2 162.33 163.83 2.39 o 7 6 2 44.80 44.65 1.42 o 8 6 2 20.92 20.13 1.02 o 9 6 2 16.14 19.81 1.02 o -9 7 2 0.06 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