#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/65/2216571.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_2216571_Fobs loop_ _publ_author_name 'Li, Hai-Lin' 'Kang, Si-Shun' 'Zeng, Hai-Su' 'Wang, Hai-Bo' _publ_section_title ; 3,4-Dibutoxy-N^2^,N^2'^-bis(propan-2-ylidene)thiophene-2,5-dicarbohydrazide ; _journal_coeditor_code HK2384 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4762 _journal_volume 63 _journal_year 2007 _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 128.240 _cell_angle_gamma 90.000 _cell_length_a 20.8910 _cell_length_b 10.5260 _cell_length_c 13.5810 _exptl_crystal_F_000 912.00 _reflns_d_resolution_high 0.8114 _[local]_cod_data_source_file hk2384Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' L in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 357.09 _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 1923.67 2635.84 22.98 o 4 0 0 10171.24 10962.48 58.76 o 6 0 0 0.88 15.83 4.23 o 8 0 0 35.70 24.08 6.48 o 10 0 0 752.18 598.84 23.41 o 12 0 0 892.57 697.34 30.20 o 14 0 0 570.56 377.89 26.48 o 16 0 0 149.91 112.58 20.36 o 18 0 0 0.03 1.89 14.34 o 20 0 0 74.44 59.05 20.49 o 1 1 0 1.11 1.27 3.57 o 3 1 0 606.18 834.44 16.76 o 5 1 0 22538.06 22048.34 411.48 o 7 1 0 3148.70 3265.36 44.91 o 9 1 0 5.18 6.66 6.83 o 11 1 0 76.65 68.94 12.39 o 13 1 0 696.06 681.02 33.56 o 15 1 0 319.64 309.51 29.16 o 17 1 0 170.14 201.83 28.12 o 19 1 0 154.00 59.19 26.08 o 0 2 0 18268.66 17653.45 4.23 o 2 2 0 1562.69 1625.28 23.74 o 4 2 0 366.91 343.34 13.13 o 6 2 0 548.28 586.29 18.92 o 8 2 0 1037.56 1212.90 31.08 o 10 2 0 348.39 322.31 19.63 o 12 2 0 1320.90 1297.59 44.87 o 14 2 0 29.04 35.40 15.88 o 16 2 0 111.04 99.20 22.67 o 18 2 0 316.47 274.05 33.76 o 1 3 0 621.78 703.38 17.53 o 3 3 0 8.65 21.33 4.88 o 5 3 0 4086.44 4603.44 49.89 o 7 3 0 486.38 663.54 23.77 o 9 3 0 84.40 68.27 11.86 o 11 3 0 630.86 681.74 30.98 o 13 3 0 46.32 36.21 19.28 o 15 3 0 572.57 593.79 40.60 o 17 3 0 42.54 45.21 24.53 o 19 3 0 16.12 0.00 23.70 o 0 4 0 9639.10 9370.77 4.16 o 2 4 0 4798.02 4778.04 49.36 o 4 4 0 123.04 67.26 8.87 o 6 4 0 442.53 495.15 21.24 o 8 4 0 734.97 760.98 28.10 o 10 4 0 66.51 94.58 13.10 o 12 4 0 0.07 5.61 14.13 o 14 4 0 437.37 465.85 35.15 o 16 4 0 45.51 27.00 22.24 o 18 4 0 8.22 23.39 23.39 o 1 5 0 15.08 0.00 4.80 o 3 5 0 3018.95 3417.46 47.39 o 5 5 0 1818.08 2031.40 42.02 o 7 5 0 1359.71 1265.99 37.93 o 9 5 0 942.15 1016.38 37.11 o 11 5 0 59.95 80.04 16.94 o 13 5 0 54.64 53.62 20.19 o 15 5 0 415.53 404.37 38.76 o 17 5 0 87.74 76.65 25.62 o 0 6 0 644.47 419.89 6.17 o 2 6 0 128.64 91.20 10.80 o 4 6 0 1241.94 1122.37 6.88 o 6 6 0 30.93 23.65 8.06 o 8 6 0 83.42 58.54 15.35 o 10 6 0 1239.69 1348.16 48.81 o 12 6 0 755.70 931.60 44.99 o 14 6 0 448.49 482.55 38.04 o 16 6 0 129.58 131.91 27.90 o 1 7 0 653.04 596.76 6.13 o 3 7 0 325.20 224.18 17.55 o 5 7 0 122.47 175.19 18.08 o 7 7 0 171.84 176.65 19.93 o 9 7 0 1022.84 1099.38 46.62 o 11 7 0 540.93 593.18 37.31 o 13 7 0 259.96 252.86 29.44 o 15 7 0 302.73 296.52 36.11 o 17 7 0 285.17 312.63 35.91 o 0 8 0 532.22 263.75 8.08 o 2 8 0 526.93 461.11 26.67 o 4 8 0 1401.91 1437.05 45.48 o 6 8 0 1.18 7.80 12.37 o 8 8 0 203.96 190.63 22.64 o 10 8 0 8.35 18.72 13.78 o 12 8 0 172.15 223.63 32.57 o 14 8 0 66.15 44.28 23.88 o 1 9 0 98.85 101.89 17.30 o 3 9 0 445.40 467.55 32.24 o 5 9 0 39.35 60.12 16.12 o 7 9 0 66.65 86.98 17.05 o 9 9 0 82.07 119.48 21.65 o 11 9 0 27.24 54.09 16.89 o 13 9 0 117.87 91.03 26.06 o 0 10 0 17.72 1.38 14.30 o 2 10 0 430.93 337.80 12.20 o 4 10 0 64.29 90.91 15.49 o 6 10 0 174.33 158.83 22.83 o 8 10 0 2.81 18.09 13.86 o 10 10 0 20.24 27.05 17.34 o 12 10 0 10.85 14.20 15.65 o 1 11 0 5.83 9.23 12.41 o 3 11 0 76.76 84.82 19.94 o 5 11 0 102.73 10.37 13.96 o 7 11 0 71.83 76.65 22.86 o 9 11 0 77.66 58.91 21.45 o 0 12 0 85.78 94.24 19.56 o 2 12 0 213.59 305.11 26.30 o 4 12 0 34.15 52.55 17.31 o 6 12 0 5.32 14.98 14.98 o -21 1 1 24.92 11.76 39.45 o -19 1 1 186.90 204.81 42.87 o -17 1 1 545.92 634.10 47.08 o -15 1 1 210.32 164.79 25.21 o -13 1 1 128.74 134.83 16.85 o -11 1 1 1215.61 1200.24 34.40 o -9 1 1 24.34 23.31 9.69 o -7 1 1 0.22 14.51 7.75 o -5 1 1 13839.25 14030.04 91.19 o -3 1 1 1663.62 2241.75 25.22 o -1 1 1 23622.74 22978.25 287.19 o 1 1 1 302.24 238.71 3.55 o 3 1 1 4137.69 4904.21 43.79 o 5 1 1 20.92 19.92 6.94 o 7 1 1 4800.49 5827.37 62.18 o 9 1 1 3120.93 3004.34 55.07 o 11 1 1 59.41 37.73 15.52 o 13 1 1 14.62 7.70 14.06 o 15 1 1 14.00 15.63 18.89 o 17 1 1 47.55 57.32 21.76 o 19 1 1 35.83 51.38 21.93 o -20 2 1 134.08 115.50 29.29 o -18 2 1 154.03 135.49 26.69 o -16 2 1 803.05 832.40 46.69 o -14 2 1 550.83 605.30 38.54 o -12 2 1 157.96 199.15 20.18 o -10 2 1 1243.07 1210.68 35.19 o -8 2 1 5874.41 6253.87 63.54 o -6 2 1 1082.23 1436.18 28.59 o -4 2 1 3239.94 4080.15 41.42 o -2 2 1 1774.95 1954.78 25.57 o 0 2 1 10819.65 1812.49 4976.15 o 2 2 1 4469.87 4040.89 4.39 o 4 2 1 3579.92 3960.94 44.11 o 6 2 1 6071.44 6090.17 60.56 o 8 2 1 11.13 21.24 7.62 o 10 2 1 672.47 609.76 31.08 o 12 2 1 168.41 165.94 23.53 o 14 2 1 674.34 662.82 40.96 o 16 2 1 264.51 300.88 32.68 o 18 2 1 110.05 98.30 24.85 o -19 3 1 236.79 174.59 30.95 o -17 3 1 228.27 180.16 30.40 o -15 3 1 876.25 849.24 45.87 o -13 3 1 2451.11 2506.58 65.63 o -11 3 1 837.62 870.52 35.06 o -9 3 1 484.08 610.05 26.83 o -7 3 1 54.33 51.95 7.80 o -5 3 1 78.18 101.12 8.81 o -3 3 1 4511.84 4458.38 44.22 o -1 3 1 7005.46 6487.84 4.29 o 1 3 1 4281.91 4322.78 41.60 o 3 3 1 344.15 281.49 4.65 o 5 3 1 3073.20 2829.21 42.06 o 7 3 1 449.12 513.25 21.51 o 9 3 1 8.18 21.27 10.55 o 11 3 1 3743.29 3835.10 71.96 o 13 3 1 607.06 604.87 38.13 o 15 3 1 0.85 3.90 19.52 o 17 3 1 5.25 25.17 25.17 o -20 4 1 67.19 32.34 22.85 o -18 4 1 241.26 215.96 36.47 o -16 4 1 430.15 468.81 41.31 o -14 4 1 28.79 39.15 21.14 o -12 4 1 178.31 219.65 23.33 o -10 4 1 448.92 430.91 24.71 o -8 4 1 5662.10 6246.27 70.69 o -6 4 1 927.15 961.56 27.03 o -4 4 1 3958.81 3969.00 45.84 o -2 4 1 5.57 6.07 4.76 o 0 4 1 181.26 99.40 69.81 o 2 4 1 563.44 465.31 16.61 o 4 4 1 17469.05 18935.36 106.57 o 6 4 1 328.19 313.85 17.44 o 8 4 1 933.75 844.64 31.84 o 10 4 1 305.23 336.07 25.55 o 12 4 1 7.17 13.83 15.75 o 14 4 1 14.58 43.85 13.94 o 16 4 1 266.82 290.75 32.98 o 18 4 1 167.41 144.76 28.07 o -19 5 1 1.55 18.20 27.53 o -17 5 1 543.69 552.30 47.01 o -15 5 1 0.36 19.46 15.52 o -13 5 1 806.88 866.71 43.09 o -11 5 1 6.58 8.46 11.34 o -9 5 1 14.94 9.49 8.44 o -7 5 1 319.53 319.13 18.11 o -5 5 1 253.27 168.05 12.72 o -3 5 1 30.56 16.37 6.76 o -1 5 1 4160.43 3363.54 5.21 o 1 5 1 1460.53 1568.62 32.46 o 3 5 1 388.07 328.66 17.19 o 5 5 1 48.40 6.24 7.76 o 7 5 1 7.71 0.89 9.14 o 9 5 1 3366.67 3487.93 70.36 o 11 5 1 5.55 1.46 15.00 o 13 5 1 75.67 86.07 23.56 o 15 5 1 62.17 98.35 23.20 o 17 5 1 72.12 74.44 25.10 o -18 6 1 6.41 6.66 19.77 o -16 6 1 0.58 15.83 18.51 o -14 6 1 259.14 252.96 28.26 o -12 6 1 80.95 82.29 19.54 o -10 6 1 226.86 210.80 21.15 o -8 6 1 19.81 1.00 9.66 o -6 6 1 747.82 646.15 26.12 o -4 6 1 391.00 390.64 19.02 o -2 6 1 66.94 76.42 8.63 o 0 6 1 113.66 89.99 3.99 o 2 6 1 106.10 157.46 13.11 o 4 6 1 58.74 15.32 7.32 o 6 6 1 35.75 23.20 9.90 o 8 6 1 263.02 239.41 21.91 o 10 6 1 1354.77 1372.93 53.59 o 12 6 1 0.00 18.99 18.99 o 14 6 1 1.97 4.17 23.65 o 16 6 1 4.79 4.60 18.19 o -17 7 1 151.06 152.45 25.43 o -15 7 1 14.55 13.92 15.19 o -13 7 1 129.55 107.47 19.51 o -11 7 1 972.66 914.43 40.66 o -9 7 1 52.42 67.49 13.44 o -7 7 1 38.83 24.04 10.05 o -5 7 1 131.52 125.47 14.19 o -3 7 1 140.64 130.12 7.37 o -1 7 1 998.68 871.85 6.61 o 1 7 1 40.29 41.03 9.59 o 3 7 1 818.60 880.34 32.83 o 5 7 1 244.70 274.28 21.13 o 7 7 1 619.59 672.93 33.70 o 9 7 1 928.35 907.69 42.73 o 11 7 1 4.21 7.21 16.54 o 13 7 1 62.51 73.65 22.91 o 15 7 1 0.06 42.19 20.48 o -16 8 1 74.00 51.49 19.66 o -14 8 1 0.88 15.38 15.38 o -12 8 1 125.63 109.99 18.84 o -10 8 1 32.26 43.44 13.00 o -8 8 1 67.96 69.38 14.51 o -6 8 1 2001.68 1878.16 52.27 o -4 8 1 146.59 117.50 15.04 o -2 8 1 10.75 0.00 9.29 o 0 8 1 0.77 2.02 6.07 o 2 8 1 2164.47 2168.67 55.23 o 4 8 1 0.51 6.11 12.03 o 6 8 1 449.05 523.96 31.36 o 8 8 1 156.83 130.34 15.76 o 10 8 1 67.45 67.39 22.88 o 12 8 1 9.78 2.08 19.77 o 14 8 1 208.01 197.26 30.14 o -15 9 1 131.40 104.74 21.53 o -13 9 1 13.89 38.79 14.31 o -11 9 1 149.29 162.37 20.42 o -9 9 1 84.64 112.59 17.22 o -7 9 1 275.29 224.22 22.52 o -5 9 1 818.16 731.99 14.39 o -3 9 1 842.58 772.43 14.95 o -1 9 1 1128.59 1044.52 9.97 o 1 9 1 3031.88 3223.44 71.83 o 3 9 1 4.01 14.00 14.00 o 5 9 1 197.93 195.76 12.01 o 7 9 1 116.18 114.12 22.74 o 9 9 1 149.69 234.53 26.96 o 11 9 1 127.21 208.59 25.85 o 13 9 1 31.27 57.10 22.31 o -12 10 1 66.40 110.02 19.16 o -10 10 1 385.22 396.41 32.25 o -8 10 1 0.82 7.66 13.80 o -6 10 1 166.35 209.23 21.29 o -4 10 1 744.18 750.23 38.57 o -2 10 1 251.14 209.99 12.58 o 0 10 1 7.26 3.24 9.32 o 2 10 1 329.13 380.65 30.64 o 4 10 1 479.43 625.71 38.11 o 6 10 1 43.10 37.11 18.07 o 8 10 1 118.56 148.20 24.14 o 10 10 1 53.72 60.35 20.87 o -11 11 1 95.77 92.02 20.35 o -9 11 1 7.24 34.07 14.03 o -7 11 1 103.42 90.92 18.19 o -5 11 1 0.76 3.14 14.52 o -3 11 1 72.38 9.23 14.26 o -1 11 1 170.30 170.71 22.23 o 1 11 1 0.07 3.09 13.57 o 3 11 1 13.66 49.28 13.08 o 5 11 1 65.07 1.85 16.02 o 7 11 1 75.38 64.94 22.26 o 9 11 1 91.73 127.83 20.31 o -8 12 1 142.15 165.20 24.51 o -6 12 1 37.78 42.36 18.48 o -4 12 1 11.82 8.20 16.42 o -2 12 1 48.29 17.96 15.43 o 0 12 1 1.68 1.71 9.04 o 2 12 1 0.26 8.43 15.42 o 4 12 1 34.93 27.13 13.65 o 6 12 1 73.15 104.21 21.98 o -20 0 2 11.30 30.28 35.95 o -18 0 2 314.27 401.65 48.73 o -16 0 2 101.89 114.93 25.53 o -14 0 2 2605.41 2717.29 68.99 o -12 0 2 2577.05 2801.88 55.47 o -10 0 2 2223.07 2143.67 39.80 o -8 0 2 2415.12 2018.83 31.92 o -6 0 2 5182.36 5179.73 43.95 o -4 0 2 27339.40 31131.18 417.68 o -2 0 2 46519.98 47449.73 491.57 o 0 0 2 27783.96 28232.57 1136.61 o 2 0 2 1624.59 2007.22 29.17 o 4 0 2 4308.40 5163.40 51.89 o 6 0 2 4376.15 4883.21 60.41 o 8 0 2 1751.90 1848.68 46.31 o 10 0 2 1287.37 1333.25 47.36 o 12 0 2 1337.38 1557.85 60.50 o 14 0 2 146.86 138.59 29.16 o 16 0 2 44.98 46.40 26.09 o 18 0 2 64.07 16.22 30.54 o -21 1 2 109.78 115.58 39.55 o -19 1 2 35.74 50.34 29.17 o -17 1 2 135.33 122.15 28.35 o -15 1 2 1123.52 1092.00 44.75 o -13 1 2 1.19 11.19 9.97 o -11 1 2 122.44 138.51 14.54 o -9 1 2 6522.41 8735.68 83.23 o -7 1 2 631.69 863.47 24.74 o -5 1 2 7140.65 7342.48 66.29 o -3 1 2 281.28 309.94 10.68 o -1 1 2 4189.15 3970.87 3.02 o 1 1 2 808.96 1056.23 19.99 o 3 1 2 25214.49 24757.79 462.27 o 5 1 2 2866.84 3156.36 46.24 o 7 1 2 1710.56 1835.41 41.83 o 9 1 2 1226.38 1145.18 39.59 o 11 1 2 372.59 433.88 30.83 o 13 1 2 291.21 314.34 31.22 o 15 1 2 446.88 459.05 42.20 o 17 1 2 102.35 103.44 23.06 o -20 2 2 99.42 110.28 24.28 o -18 2 2 6.24 2.17 20.45 o -16 2 2 499.32 549.46 37.48 o -14 2 2 0.08 11.60 12.07 o -12 2 2 1389.64 1638.70 46.53 o -10 2 2 2011.12 1860.71 40.68 o -8 2 2 621.07 525.46 19.33 o -6 2 2 2445.64 2645.40 35.95 o -4 2 2 4409.45 4719.23 42.94 o -2 2 2 7539.96 7624.61 51.31 o 0 2 2 622.95 810.67 45.29 o 2 2 2 2341.30 2120.95 4.34 o 4 2 2 147.91 142.74 10.38 o 6 2 2 922.68 1123.41 30.99 o 8 2 2 3130.17 3188.94 59.10 o 10 2 2 1779.55 1982.89 55.08 o 12 2 2 994.90 1004.40 46.49 o 14 2 2 184.77 161.13 27.29 o 16 2 2 30.50 35.10 25.97 o -21 3 2 9.56 25.78 25.78 o -19 3 2 31.61 47.03 21.42 o -17 3 2 43.63 76.74 21.39 o -15 3 2 237.72 207.53 26.13 o -13 3 2 78.37 86.30 14.16 o -11 3 2 726.80 748.17 28.92 o -9 3 2 2405.50 2529.83 47.20 o -7 3 2 154.69 161.92 11.44 o -5 3 2 213.31 227.96 12.03 o -3 3 2 89.39 59.13 6.90 o -1 3 2 1028.91 867.94 3.99 o 1 3 2 2745.71 2665.18 36.01 o 3 3 2 2268.79 2379.42 37.46 o 5 3 2 67.59 91.29 10.12 o 7 3 2 157.86 198.69 16.23 o 9 3 2 544.76 569.23 31.13 o 11 3 2 1229.37 1149.57 48.20 o 13 3 2 89.02 121.00 21.99 o 15 3 2 15.40 24.01 24.01 o 17 3 2 0.00 33.27 18.79 o -20 4 2 19.07 2.18 19.39 o -18 4 2 44.91 30.81 24.42 o -16 4 2 1097.25 1064.09 50.61 o -14 4 2 368.05 426.43 30.87 o -12 4 2 276.68 251.16 21.12 o -10 4 2 331.37 382.13 22.20 o -8 4 2 763.97 796.61 28.09 o -6 4 2 1442.45 1620.01 34.26 o -4 4 2 2899.26 2815.56 40.33 o -2 4 2 2331.34 2153.77 33.95 o 0 4 2 703.12 714.88 27.11 o 2 4 2 996.93 1066.97 26.26 o 4 4 2 478.29 527.87 21.20 o 6 4 2 2432.01 2263.44 47.67 o 8 4 2 91.34 109.76 15.23 o 10 4 2 335.26 355.75 28.45 o 12 4 2 42.78 54.70 16.87 o 14 4 2 223.34 194.81 30.12 o 16 4 2 0.34 2.37 22.46 o -19 5 2 60.41 65.06 28.05 o -17 5 2 35.78 59.58 22.05 o -15 5 2 636.08 689.02 43.94 o -13 5 2 729.47 806.28 38.92 o -11 5 2 630.46 643.34 30.92 o -9 5 2 2422.92 2726.41 55.71 o -7 5 2 1122.32 1121.78 32.08 o -5 5 2 145.77 119.97 11.14 o -3 5 2 127.94 139.95 10.54 o -1 5 2 4790.08 4049.45 5.50 o 1 5 2 1028.56 1054.17 27.58 o 3 5 2 1430.51 1606.14 36.62 o 5 5 2 489.70 467.13 21.90 o 7 5 2 1013.11 933.22 35.68 o 9 5 2 104.50 104.63 17.50 o 11 5 2 87.36 73.81 22.29 o 13 5 2 25.92 60.82 18.09 o 15 5 2 8.89 6.63 22.03 o -18 6 2 228.83 198.50 31.67 o -16 6 2 55.45 16.36 22.41 o -14 6 2 2102.63 2202.17 69.30 o -12 6 2 305.33 281.03 26.67 o -10 6 2 197.08 192.72 17.68 o -8 6 2 1584.81 1480.26 41.17 o -6 6 2 700.94 530.44 23.78 o -4 6 2 264.82 219.82 15.30 o -2 6 2 60.13 5.68 5.68 o 0 6 2 260.81 132.97 100.08 o 2 6 2 1223.90 1100.41 33.24 o 4 6 2 33.32 2.73 7.34 o 6 6 2 651.47 576.42 29.60 o 8 6 2 1546.06 1759.46 54.22 o 10 6 2 5.33 3.30 15.27 o 12 6 2 1081.14 1162.27 56.15 o 14 6 2 93.89 92.43 27.37 o 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