#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:15:03 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181020 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/00/2210017.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_2210017_Fobs loop_ _publ_author_name 'Zareef, Muhammad' 'Iqbal, Rashid' 'Qadeer, Ghulam' 'Arfan, Muhammad' 'Lu, Xiaoming' _publ_section_title ; 3,4,5-Trimethoxybenzohydrazide hemihydrate ; _journal_coeditor_code WN2046 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3259 _journal_page_last o3261 _journal_volume 62 _journal_year 2006 _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 93.074 _cell_angle_gamma 90.000 _cell_length_a 33.2530 _cell_length_b 4.8362 _cell_length_c 14.2270 _exptl_crystal_F_000 1000.00 _reflns_d_resolution_high 0.7486 _cod_data_source_file wn2046Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 060313A in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 252.80 _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 74.76 -1.77 1.77 o 4 0 0 2554.78 2271.57 23.47 o 6 0 0 9444.57 8661.55 79.06 o 8 0 0 197.41 203.20 9.37 o 10 0 0 10006.82 10379.61 142.41 o 12 0 0 7727.26 7310.85 86.81 o 14 0 0 2402.98 2357.85 59.65 o 16 0 0 884.71 859.82 35.36 o 18 0 0 0.24 -5.98 15.16 o 20 0 0 5604.69 5671.07 84.63 o 22 0 0 3.92 6.86 18.48 o 24 0 0 0.04 -19.36 21.40 o 26 0 0 2082.34 2340.01 46.47 o 28 0 0 1393.74 1715.31 72.65 o 30 0 0 4737.15 5187.31 142.55 o 32 0 0 153.43 110.57 42.98 o 34 0 0 4.94 -18.25 44.76 o 36 0 0 550.07 588.87 66.76 o 38 0 0 23.93 44.34 80.11 o 40 0 0 78.91 129.22 87.02 o 42 0 0 46.05 69.17 95.46 o 44 0 0 18.70 -26.48 101.95 o 3 1 0 2719.79 2667.62 40.28 o 5 1 0 688.91 631.12 15.24 o 7 1 0 6521.13 6160.66 43.49 o 9 1 0 14066.74 13559.99 86.98 o 11 1 0 96.75 89.30 7.34 o 13 1 0 1754.12 1877.43 24.30 o 15 1 0 726.42 742.71 19.03 o 17 1 0 316.09 298.37 12.06 o 19 1 0 2305.28 2478.58 43.46 o 21 1 0 471.32 475.06 20.65 o 23 1 0 12.58 -13.57 14.47 o 25 1 0 173.38 192.97 18.37 o 27 1 0 4824.32 5459.64 104.09 o 29 1 0 5.84 23.71 22.68 o 31 1 0 300.06 226.48 39.13 o 33 1 0 0.47 13.52 27.50 o 35 1 0 12.37 -6.21 30.06 o 37 1 0 0.12 13.96 41.90 o 39 1 0 8.47 -19.94 58.57 o 41 1 0 2.27 36.85 63.22 o 43 1 0 11.83 24.46 69.47 o 4 2 0 5981.80 5610.98 112.53 o 6 2 0 865.68 864.92 28.50 o 8 2 0 2443.27 2571.64 36.42 o 10 2 0 7410.60 7272.32 54.80 o 12 2 0 29.81 31.29 9.77 o 14 2 0 17.59 17.49 10.57 o 16 2 0 76.43 29.99 14.57 o 18 2 0 1352.13 1499.24 36.55 o 20 2 0 94.86 101.44 19.43 o 22 2 0 30.62 0.28 17.07 o 24 2 0 77.89 73.98 19.84 o 26 2 0 147.90 107.58 21.99 o 28 2 0 65.48 26.23 23.36 o 30 2 0 133.34 125.81 28.50 o 32 2 0 2.36 -4.89 31.23 o 34 2 0 0.04 -0.26 36.77 o 36 2 0 14.29 -9.21 41.69 o 38 2 0 9.63 14.12 45.83 o 40 2 0 38.92 32.54 51.24 o 42 2 0 2.86 9.60 55.15 o 1 3 0 1246.44 1186.42 39.45 o 3 3 0 464.12 417.33 32.47 o 5 3 0 2.26 -13.45 16.88 o 7 3 0 1761.41 1896.87 28.71 o 9 3 0 368.34 445.05 54.41 o 11 3 0 511.87 615.31 27.05 o 13 3 0 470.96 498.67 36.19 o 15 3 0 4.73 -1.50 24.94 o 17 3 0 664.92 791.73 71.34 o 19 3 0 153.33 99.58 22.52 o 21 3 0 0.03 15.17 25.17 o 23 3 0 174.77 163.02 29.27 o 25 3 0 9.63 25.86 24.26 o 27 3 0 40.83 42.50 28.61 o 29 3 0 0.21 15.32 31.57 o 31 3 0 120.18 67.15 35.13 o 33 3 0 14.51 17.61 47.21 o 35 3 0 6.99 18.83 58.87 o 37 3 0 89.13 124.83 71.43 o 39 3 0 1.08 -21.88 73.09 o 0 4 0 464.27 492.58 33.64 o 2 4 0 701.92 749.46 41.83 o 4 4 0 26.25 14.99 20.39 o 6 4 0 180.14 203.81 47.18 o 8 4 0 659.69 784.29 66.68 o 10 4 0 199.02 164.86 43.18 o 12 4 0 65.80 67.48 26.75 o 14 4 0 15.61 5.89 28.75 o 16 4 0 0.31 0.10 30.89 o 18 4 0 47.38 27.00 34.46 o 20 4 0 243.92 286.20 41.00 o 22 4 0 30.68 32.94 40.18 o 24 4 0 2.17 -8.05 45.02 o 26 4 0 3.04 -1.60 48.38 o 28 4 0 20.49 6.83 51.84 o 30 4 0 7.06 42.68 57.72 o 32 4 0 48.52 45.92 63.44 o 34 4 0 49.22 41.42 47.51 o 1 5 0 300.06 330.36 40.97 o 3 5 0 32.91 45.08 27.67 o 5 5 0 87.55 61.15 34.11 o 7 5 0 97.45 73.59 37.74 o 9 5 0 15.02 -0.49 39.98 o 11 5 0 70.70 34.16 28.37 o 13 5 0 6.39 -3.38 32.66 o 15 5 0 4.51 24.40 36.92 o 17 5 0 20.32 27.73 38.98 o 19 5 0 92.09 97.26 43.70 o 21 5 0 29.06 69.72 46.96 o 23 5 0 3.82 -0.31 55.66 o 25 5 0 0.91 25.14 63.68 o 27 5 0 52.85 81.32 68.91 o 2 6 0 46.08 45.13 58.95 o 4 6 0 22.37 25.97 43.13 o 6 6 0 19.35 20.91 48.06 o 8 6 0 4.11 2.40 50.78 o 10 6 0 0.84 0.12 71.61 o 12 6 0 4.18 -9.54 75.71 o 14 6 0 0.88 -38.71 79.32 o 16 6 0 3.38 4.28 85.13 o -43 1 1 4.45 35.43 67.88 o -41 1 1 24.86 81.38 66.64 o -39 1 1 1.05 19.13 57.21 o -37 1 1 11.21 -22.11 40.87 o -35 1 1 20.13 3.75 30.75 o -33 1 1 244.72 250.17 28.94 o -31 1 1 287.75 327.41 27.19 o -29 1 1 807.24 819.99 32.24 o -27 1 1 781.63 868.56 28.47 o -25 1 1 61.63 37.90 17.23 o -23 1 1 33.83 49.44 14.67 o -21 1 1 3960.41 4142.16 55.75 o -19 1 1 3.07 2.88 11.37 o -17 1 1 1073.34 1223.55 20.92 o -15 1 1 604.66 641.98 16.73 o -13 1 1 625.70 688.71 14.82 o -11 1 1 38.26 28.83 6.92 o -9 1 1 1267.39 1210.08 18.42 o -7 1 1 1547.75 1509.89 15.98 o -5 1 1 619.32 578.35 9.84 o -3 1 1 47451.89 45374.53 648.40 o 3 1 1 109.55 116.32 6.41 o 5 1 1 5901.87 5345.71 57.50 o 7 1 1 4971.22 4690.49 38.20 o 9 1 1 3902.39 3587.90 41.14 o 11 1 1 3919.10 3738.80 36.53 o 13 1 1 3334.07 3230.35 50.17 o 15 1 1 2652.40 2851.72 36.00 o 17 1 1 4956.44 5060.64 45.92 o 19 1 1 72.51 87.31 12.49 o 21 1 1 179.72 176.44 14.78 o 23 1 1 397.18 365.27 28.49 o 25 1 1 112.45 76.81 17.61 o 27 1 1 3821.69 4252.49 58.45 o 29 1 1 43.81 64.68 22.98 o 31 1 1 5.61 -8.81 24.97 o 33 1 1 138.46 108.77 29.07 o 35 1 1 51.51 37.99 33.67 o 37 1 1 53.41 36.92 41.81 o 39 1 1 39.32 50.20 52.18 o 41 1 1 0.11 16.37 63.66 o 43 1 1 48.50 19.89 71.76 o -42 2 1 0.52 15.08 62.60 o -40 2 1 38.43 66.06 51.71 o -38 2 1 0.23 15.56 45.70 o -36 2 1 56.06 87.87 42.95 o -34 2 1 16.78 -18.67 37.70 o -32 2 1 17.53 9.34 31.07 o -30 2 1 1.90 -1.59 26.04 o -28 2 1 8.27 6.19 23.57 o -26 2 1 12.17 27.44 21.10 o -24 2 1 57.39 12.80 18.97 o -22 2 1 1766.07 1927.39 84.64 o -20 2 1 66.01 33.52 15.29 o -18 2 1 612.56 624.45 19.80 o -16 2 1 39.82 36.55 13.47 o -14 2 1 2753.90 3104.70 29.30 o -12 2 1 1149.47 1167.88 22.54 o -10 2 1 7012.95 7665.99 62.03 o -8 2 1 650.51 694.46 38.66 o -6 2 1 48.45 39.96 17.46 o -4 2 1 163.16 148.91 14.25 o 4 2 1 2.84 44.34 16.21 o 6 2 1 23.99 16.97 31.07 o 8 2 1 3646.98 3927.57 76.88 o 10 2 1 23.54 22.03 9.65 o 12 2 1 12.65 8.26 9.24 o 14 2 1 292.33 260.20 18.97 o 16 2 1 75.13 80.24 15.47 o 18 2 1 113.41 60.21 16.83 o 20 2 1 1010.17 1118.56 25.71 o 22 2 1 448.00 421.26 23.37 o 24 2 1 1037.28 1012.26 42.13 o 26 2 1 0.36 6.53 21.15 o 28 2 1 158.55 83.69 24.14 o 30 2 1 0.01 -3.07 26.97 o 32 2 1 65.06 73.35 31.97 o 34 2 1 118.30 133.34 42.70 o 36 2 1 15.89 10.06 42.66 o 38 2 1 15.39 34.55 47.67 o 40 2 1 8.92 -10.85 51.48 o -39 3 1 6.88 -29.67 70.29 o -37 3 1 90.28 140.20 67.07 o -35 3 1 1.08 -26.68 58.39 o -33 3 1 1.73 5.74 47.67 o -31 3 1 53.71 52.63 34.93 o -29 3 1 39.42 23.96 31.15 o -27 3 1 132.89 98.40 29.24 o -25 3 1 0.00 1.22 23.72 o -23 3 1 37.69 10.10 27.61 o -21 3 1 257.98 207.83 27.35 o -19 3 1 55.84 37.58 21.92 o -17 3 1 125.20 112.46 18.29 o -15 3 1 33.78 21.91 21.47 o -13 3 1 13.38 4.17 23.53 o -11 3 1 52.95 45.32 21.17 o -9 3 1 217.11 240.01 37.08 o -7 3 1 31.14 27.15 17.02 o -5 3 1 729.99 755.40 15.62 o -3 3 1 17.63 14.71 13.48 o -1 3 1 86.76 70.86 16.10 o 1 3 1 170.50 98.58 25.69 o 3 3 1 825.53 968.89 42.56 o 5 3 1 1669.48 1675.18 40.13 o 7 3 1 1.58 2.77 13.40 o 9 3 1 1722.60 1909.32 63.85 o 11 3 1 616.33 689.12 134.45 o 13 3 1 120.64 109.70 24.48 o 15 3 1 348.37 369.65 30.08 o 17 3 1 116.79 52.59 19.50 o 19 3 1 13.99 -3.73 21.80 o 21 3 1 334.67 297.81 40.61 o 23 3 1 140.38 127.02 29.36 o 25 3 1 51.04 41.76 25.50 o 27 3 1 0.32 6.27 28.73 o 29 3 1 23.02 13.76 32.67 o 31 3 1 0.08 6.45 41.43 o 33 3 1 11.91 -2.63 48.22 o 35 3 1 179.95 190.89 64.51 o 37 3 1 21.49 65.19 69.00 o 39 3 1 12.96 -1.80 74.97 o -34 4 1 0.85 48.97 79.69 o -32 4 1 0.83 -17.00 59.53 o -30 4 1 18.64 -8.50 54.62 o -28 4 1 0.01 -19.90 50.10 o -26 4 1 113.06 100.98 49.19 o -24 4 1 30.50 13.59 45.00 o -22 4 1 16.91 22.23 43.44 o -20 4 1 131.69 129.02 39.47 o -18 4 1 167.43 208.57 42.54 o -16 4 1 30.07 17.70 31.19 o -14 4 1 12.86 44.24 29.17 o -12 4 1 163.49 159.04 23.31 o -10 4 1 69.78 56.13 24.53 o -8 4 1 101.05 109.14 22.92 o -6 4 1 214.52 237.11 20.84 o -4 4 1 0.77 3.18 22.33 o -2 4 1 2.41 4.38 17.54 o 0 4 1 228.26 252.46 22.97 o 2 4 1 5.23 20.24 34.37 o 4 4 1 50.25 41.29 23.31 o 6 4 1 1.20 -3.54 26.52 o 8 4 1 117.89 117.30 21.16 o 10 4 1 166.17 136.69 24.37 o 12 4 1 1.93 -3.68 26.25 o 14 4 1 0.06 0.31 28.54 o 16 4 1 26.51 30.43 31.08 o 18 4 1 0.32 -9.38 34.05 o 20 4 1 2.78 -29.84 38.14 o 22 4 1 14.63 -3.13 42.82 o 24 4 1 22.48 38.45 45.01 o 26 4 1 92.19 82.12 49.31 o 28 4 1 67.10 37.88 53.18 o 30 4 1 4.15 10.03 55.74 o 32 4 1 5.49 24.35 65.49 o 34 4 1 3.80 17.85 49.78 o -27 5 1 3.17 -15.34 67.53 o -25 5 1 15.80 -20.42 62.23 o -23 5 1 1.82 1.87 56.73 o -21 5 1 3.22 -15.07 46.55 o -19 5 1 109.83 132.01 44.26 o -17 5 1 60.87 48.22 39.86 o -15 5 1 10.52 22.35 36.79 o -13 5 1 0.02 17.15 34.07 o -11 5 1 211.46 184.48 32.35 o -9 5 1 0.07 -6.54 40.88 o -7 5 1 9.70 16.11 37.64 o -5 5 1 214.43 273.42 37.79 o -3 5 1 17.67 43.85 40.85 o 1 5 1 21.95 22.08 42.44 o 3 5 1 1.81 13.80 30.29 o 5 5 1 62.46 30.37 34.74 o 7 5 1 16.24 9.12 37.94 o 9 5 1 56.54 75.57 41.65 o 11 5 1 35.35 -1.35 47.58 o 13 5 1 13.72 9.70 34.06 o 15 5 1 32.26 23.20 37.32 o 17 5 1 20.93 -2.83 39.26 o 19 5 1 155.52 124.00 45.40 o 21 5 1 45.14 17.09 48.32 o 23 5 1 0.41 -26.44 59.65 o 25 5 1 150.73 64.98 66.08 o 27 5 1 9.69 -40.99 66.25 o -16 6 1 9.83 21.59 89.90 o -14 6 1 3.78 23.42 80.24 o -12 6 1 0.74 -4.89 75.59 o -10 6 1 30.00 26.17 70.63 o -8 6 1 21.36 21.55 50.53 o -6 6 1 65.96 57.01 46.25 o -4 6 1 19.54 17.35 41.33 o 2 6 1 118.91 97.42 60.91 o 4 6 1 1.10 -2.07 45.01 o 6 6 1 0.08 -13.33 48.62 o 8 6 1 2.89 -42.87 70.63 o 10 6 1 3.29 -19.88 75.77 o 12 6 1 4.56 -25.75 78.77 o 14 6 1 1.40 -16.45 80.42 o 16 6 1 26.23 56.14 90.08 o -44 0 2 2.37 -7.22 104.52 o -42 0 2 14.48 -35.29 91.92 o -40 0 2 9.69 -18.59 78.77 o -38 0 2 35.71 134.54 81.15 o -36 0 2 9.12 -28.19 48.42 o -34 0 2 45.34 23.35 46.36 o -32 0 2 2470.33 3316.71 151.64 o -30 0 2 4154.33 4578.65 92.31 o -28 0 2 1689.34 1948.01 63.85 o -26 0 2 58.25 -5.20 24.51 o -24 0 2 1087.69 1248.89 53.39 o -22 0 2 933.91 1103.25 57.17 o -20 0 2 17.44 26.87 18.19 o -18 0 2 484.24 516.04 25.77 o -16 0 2 175.84 209.15 18.43 o -14 0 2 2367.21 2184.38 59.26 o -12 0 2 546.04 546.78 34.98 o -10 0 2 6203.67 5628.71 55.09 o -8 0 2 23604.10 22249.87 226.33 o -6 0 2 2862.31 2858.33 51.02 o -4 0 2 19101.48 17688.53 199.57 o -2 0 2 10081.69 9004.92 106.77 o 0 0 2 19118.98 17091.07 165.66 o 2 0 2 3499.84 3237.27 33.10 o 4 0 2 23693.96 21968.65 190.62 o 6 0 2 11385.20 10059.35 103.65 o 8 0 2 5551.48 4732.61 53.93 o 10 0 2 501.98 443.41 19.83 o 12 0 2 881.61 812.20 22.12 o 14 0 2 27661.96 29513.56 244.49 o 16 0 2 4466.54 5489.82 117.22 o 18 0 2 295.08 292.73 20.25 o 20 0 2 34.80 83.74 18.87 o 22 0 2 374.62 363.97 24.44 o 24 0 2 0.35 8.23 22.42 o 26 0 2 1360.83 1277.21 79.21 o 28 0 2 1259.76 1425.20 46.01 o 30 0 2 0.46 5.43 38.53 o 32 0 2 215.70 184.87 44.84 o 34 0 2 9.03 -9.87 44.58 o 36 0 2 38.51 57.18 75.47 o 38 0 2 0.10 5.50 77.61 o 40 0 2 175.33 44.28 88.19 o 42 0 2 53.98 167.69 98.95 o -43 1 2 1.96 -27.01 70.90 o -41 1 2 25.36 -27.03 64.88 o -39 1 2 108.66 125.34 61.84 o -37 1 2 22.69 21.04 47.13 o -35 1 2 4.84 11.95 35.53 o -33 1 2 120.02 135.63 28.88 o -31 1 2 766.00 813.71 46.71 o -29 1 2 44.39 35.85 22.68 o -27 1 2 231.86 261.04 36.99 o -25 1 2 111.34 81.55 17.66 o -23 1 2 1676.88 1633.77 47.11 o -21 1 2 55.35 66.51 13.80 o -19 1 2 22.28 13.13 11.03 o -17 1 2 4.75 -3.63 9.77 o -15 1 2 688.20 656.86 27.10 o -13 1 2 5542.14 5930.88 47.83 o -11 1 2 689.86 627.82 16.43 o -9 1 2 1487.97 1502.73 18.09 o -7 1 2 8946.18 8125.40 53.47 o -5 1 2 17630.69 17512.43 114.68 o -3 1 2 42330.75 41057.38 339.87 o -1 1 2 15492.24 15349.63 116.94 o 1 1 2 17430.04 16423.03 136.29 o 3 1 2 656.00 577.01 9.60 o 5 1 2 177.73 186.05 12.78 o 7 1 2 96.33 91.54 6.83 o 9 1 2 6184.81 6431.30 43.25 o 11 1 2 3082.65 2722.69 32.17 o 13 1 2 2120.59 2197.03 22.26 o 15 1 2 233.37 235.28 11.09 o 17 1 2 172.22 204.93 16.77 o 19 1 2 841.32 905.01 29.86 o 21 1 2 38.54 15.86 13.58 o 23 1 2 3582.87 3746.12 49.43 o 25 1 2 49.59 17.98 17.27 o 27 1 2 506.06 502.91 25.16 o 29 1 2 121.78 79.17 24.14 o 31 1 2 12.37 12.31 26.21 o 33 1 2 96.83 56.52 30.07 o 35 1 2 6.45 45.60 33.81 o 37 1 2 6.60 -2.39 45.59 o 39 1 2 14.35 36.32 49.11 o 41 1 2 42.24 68.16 66.21 o 43 1 2 2.51 12.42 71.36 o -42 2 2 0.75 11.85 60.26 o -40 2 2 121.20 126.40 51.81 o -38 2 2 6.10 5.92 45.13 o -36 2 2 2.21 1.33 41.43 o -34 2 2 224.97 206.19 40.89 o -32 2 2 16.08 20.88 31.92 o -30 2 2 6.06 3.53 26.61 o -28 2 2 48.50 17.30 24.47 o -26 2 2 148.02 99.38 22.33 o -24 2 2 180.56 172.22 21.31 o -22 2 2 143.85 128.67 21.21 o -20 2 2 696.10 699.62 20.14 o -18 2 2 95.56 105.20 11.83 o -16 2 2 688.50 751.01 31.42 o -14 2 2 277.62 324.46 18.23 o -12 2 2 1747.47 1683.46 31.05 o -10 2 2 1727.56 1812.25 40.23 o -8 2 2 491.18 497.14 35.97 o -6 2 2 1518.00 1661.73 32.75 o -4 2 2 4967.11 5346.87 64.66 o 2 2 2 687.81 665.80 29.91 o 4 2 2 726.45 774.66 31.13 o 6 2 2 87.66 96.64 12.60 o 8 2 2 129.52 136.66 11.97 o 10 2 2 257.90 261.25 16.01 o 12 2 2 27.78 34.18 10.48 o 14 2 2 26.50 8.13 12.06 o 16 2 2 169.63 159.53 16.89 o 18 2 2 2597.54 2690.63 68.97 o 20 2 2 141.01 137.32 17.00 o 22 2 2 1179.13 1098.57 27.14 o 24 2 2 3790.88 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