#------------------------------------------------------------------------------ #$Date: 2009-05-13 10:52:48 +0300 (Wed, 13 May 2009) $ #$Revision: 717 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2221474.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_2221474_Fobs loop_ _publ_author_name 'Li, Yanfei' 'Chen, Chunhua' 'Yang, Rongdong' 'Zhao, Rengao' _publ_section_title ; N'-(Diphenylmethylene)-2-hydroxybenzohydrazide ; _journal_coeditor_code RK2128 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o659 _journal_volume 65 _journal_year 2009 _space_group_IT_number 88 _symmetry_space_group_name_Hall '-I 4ad' _symmetry_space_group_name_H-M 'I 41/a :2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 16.5157 _cell_length_b 16.5157 _cell_length_c 24.4007 _exptl_crystal_F_000 2656.00 _reflns_d_resolution_high 0.8407 _[local]_cod_data_source_file rk2128Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in I4(1)/a' _shelx_refln_list_code 4 _shelx_F_calc_maximum 505.51 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-y+3/4, x+1/4, z+1/4' 'y+3/4, -x+3/4, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+5/4, x+3/4, z+3/4' 'y+5/4, -x+5/4, z+5/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-3/4, -x-1/4, -z-1/4' '-y-3/4, x-3/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y-1/4, -x+1/4, -z+1/4' '-y-1/4, x-1/4, -z-1/4' 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 0 2 0 88311.32 63145.20 440.49 o 2 2 0 5352.83 5702.49 589.24 o -2 4 0 30489.03 25531.27 1003.99 o 0 4 0 55968.55 45227.67 3321.15 o 2 4 0 118974.34 93677.70 5973.10 o 4 4 0 87315.29 79285.36 3654.58 o -4 6 0 10.04 1.43 10.94 o -2 6 0 3889.65 3577.19 200.03 o 0 6 0 26490.26 24173.54 1333.83 o 2 6 0 14517.91 12125.25 838.99 o 4 6 0 1172.13 1585.40 130.74 o 6 6 0 3821.70 4285.63 350.09 o -6 8 0 212.02 213.61 23.46 o -4 8 0 930.56 1118.93 123.97 o -2 8 0 225.15 177.29 17.39 o 0 8 0 10732.77 11414.38 491.11 o 2 8 0 229.70 411.87 24.02 o 4 8 0 559.15 684.43 42.07 o 6 8 0 495.58 410.36 26.26 o 8 8 0 3610.12 3864.88 288.32 o -8 10 0 2.83 -10.86 23.11 o -6 10 0 14.19 2.78 19.04 o -4 10 0 978.37 1104.53 56.52 o -2 10 0 1190.96 1130.64 53.41 o 0 10 0 1.18 -18.50 12.33 o 2 10 0 3215.76 2813.29 175.01 o 4 10 0 4261.80 4022.85 340.91 o 6 10 0 819.08 765.86 59.97 o 8 10 0 569.42 461.56 46.20 o 10 10 0 381.68 299.43 46.97 o -10 12 0 4.12 4.96 30.65 o -8 12 0 256.14 351.08 49.99 o -6 12 0 36.99 22.34 22.04 o -4 12 0 2474.83 2555.65 91.94 o -2 12 0 2745.37 3082.79 111.72 o 0 12 0 92.29 55.87 17.70 o 2 12 0 372.89 401.25 30.51 o 4 12 0 205.14 220.68 25.44 o 6 12 0 106.91 135.95 36.42 o 8 12 0 304.07 396.19 50.20 o 10 12 0 0.11 -15.12 31.22 o 12 12 0 0.26 6.54 35.00 o -12 14 0 346.36 326.63 75.90 o -10 14 0 212.20 272.70 54.16 o -8 14 0 791.69 880.61 74.61 o -6 14 0 109.93 105.75 31.64 o -4 14 0 2.66 -16.29 20.74 o -2 14 0 6.53 6.69 23.22 o 0 14 0 425.21 404.90 49.71 o 2 14 0 5.06 7.70 26.63 o 4 14 0 248.95 224.31 42.27 o 6 14 0 577.45 846.13 88.81 o 8 14 0 5.21 40.59 44.10 o 10 14 0 276.68 256.61 66.33 o 12 14 0 35.96 27.71 50.54 o -10 16 0 46.91 25.22 42.12 o -8 16 0 0.99 -0.83 38.17 o -6 16 0 24.46 3.46 28.84 o -4 16 0 130.37 136.57 43.89 o -2 16 0 2.66 -27.04 31.00 o 0 16 0 22.56 -28.80 31.34 o 2 16 0 1.69 -17.40 39.83 o 4 16 0 393.73 476.53 76.38 o 6 16 0 49.47 -14.03 34.14 o 8 16 0 2.23 1.39 42.41 o 10 16 0 19.54 -24.51 48.38 o -6 18 0 1.36 14.40 37.19 o -4 18 0 200.33 296.45 60.60 o -2 18 0 28.43 1.70 40.03 o 0 18 0 7.38 -12.05 38.35 o 2 18 0 11.13 -10.35 42.08 o 4 18 0 34.39 111.45 54.97 o 6 18 0 6.42 82.59 55.60 o 0 1 1 782.44 653.76 60.51 o -1 2 1 602.47 489.17 28.73 o 1 2 1 190.39 258.31 11.61 o -2 3 1 45152.27 39000.52 1621.78 o 0 3 1 16035.87 12688.97 440.97 o 2 3 1 255538.05 182825.30 7790.65 o -3 4 1 634.91 572.85 24.50 o -1 4 1 6290.23 5696.42 208.23 o 1 4 1 860.12 1020.54 37.83 o 3 4 1 6486.11 6182.64 247.90 o -4 5 1 9094.49 9047.00 415.14 o -2 5 1 5328.67 4305.31 152.62 o 0 5 1 2296.49 1934.94 68.28 o 2 5 1 96940.70 83511.81 4792.88 o 4 5 1 2279.62 2474.40 102.75 o -5 6 1 9555.92 10098.61 348.56 o -3 6 1 628.12 679.12 19.47 o -1 6 1 3669.33 3712.52 131.50 o 1 6 1 58.37 47.54 7.75 o 3 6 1 24854.54 23129.87 1040.95 o 5 6 1 18344.53 20829.12 571.76 o -6 7 1 9107.63 9680.18 468.22 o -4 7 1 5425.58 4612.11 156.58 o -2 7 1 3925.92 3715.06 129.40 o 0 7 1 5.68 -4.12 5.82 o 2 7 1 10025.91 9662.12 401.94 o 4 7 1 2599.39 3052.87 139.02 o 6 7 1 17016.73 18435.54 426.05 o -7 8 1 305.12 235.89 24.35 o -5 8 1 296.25 282.13 18.53 o -3 8 1 476.51 370.63 20.79 o -1 8 1 537.57 456.06 19.68 o 1 8 1 205.69 297.07 15.47 o 3 8 1 630.67 849.73 26.25 o 5 8 1 17.63 -7.71 9.64 o 7 8 1 390.06 335.43 23.48 o -8 9 1 475.33 583.93 39.25 o -6 9 1 19.20 15.82 12.34 o -4 9 1 8651.21 8771.53 258.71 o -2 9 1 317.97 398.12 23.45 o 0 9 1 645.14 435.69 19.26 o 2 9 1 8467.22 8622.29 281.52 o 4 9 1 1203.08 887.90 42.48 o 6 9 1 988.87 869.55 41.17 o 8 9 1 264.73 365.17 26.42 o -9 10 1 799.93 874.00 66.10 o -7 10 1 468.02 443.35 31.74 o -5 10 1 2.11 -15.68 11.46 o -3 10 1 52.39 48.83 14.67 o -1 10 1 2283.23 2171.32 82.82 o 1 10 1 1360.44 1523.42 47.94 o 3 10 1 1322.49 1538.78 44.11 o 5 10 1 176.71 190.46 15.02 o 7 10 1 6.84 9.69 14.82 o 9 10 1 37.15 32.69 21.48 o -10 11 1 169.97 118.23 26.85 o -8 11 1 261.16 368.30 37.09 o -6 11 1 41.26 34.64 15.35 o -4 11 1 244.81 272.44 24.29 o -2 11 1 357.05 380.07 25.83 o 0 11 1 21.11 33.41 10.85 o 2 11 1 68.25 90.65 13.26 o 4 11 1 0.86 -4.63 9.33 o 6 11 1 858.08 793.43 39.15 o 8 11 1 925.99 1141.63 77.92 o 10 11 1 649.53 611.64 47.97 o -11 12 1 336.42 370.42 39.87 o -9 12 1 3.11 5.05 21.03 o -7 12 1 77.90 71.24 18.66 o -5 12 1 176.41 189.04 23.78 o -3 12 1 48.88 59.97 16.40 o -1 12 1 216.24 218.00 21.56 o 1 12 1 8.93 10.30 10.60 o 3 12 1 6.08 -8.11 10.97 o 5 12 1 2.03 -5.71 16.03 o 7 12 1 2.56 11.57 17.21 o 9 12 1 276.36 218.15 34.34 o 11 12 1 148.83 177.32 31.65 o -12 13 1 2.18 34.03 26.48 o -10 13 1 83.01 56.07 25.31 o -8 13 1 7.91 -2.49 19.03 o -6 13 1 18.71 19.34 16.15 o -4 13 1 8.81 7.50 14.72 o -2 13 1 93.17 98.68 19.81 o 0 13 1 569.19 586.23 30.68 o 2 13 1 1.62 4.39 12.39 o 4 13 1 310.35 442.57 34.43 o 6 13 1 54.69 5.53 20.48 o 8 13 1 57.77 57.16 30.75 o 10 13 1 55.16 56.60 28.59 o 12 13 1 23.91 21.73 26.70 o -13 14 1 0.09 4.67 27.22 o -11 14 1 2.36 23.73 26.99 o -9 14 1 31.10 50.05 26.45 o -7 14 1 3.01 -2.19 16.86 o -5 14 1 8.07 17.34 16.39 o -3 14 1 36.64 29.68 17.81 o -1 14 1 481.03 493.11 34.78 o 1 14 1 0.81 -23.23 15.49 o 3 14 1 0.29 2.08 16.92 o 5 14 1 17.83 -20.20 19.49 o 7 14 1 510.53 533.40 42.57 o 9 14 1 590.73 532.24 56.13 o 11 14 1 53.71 42.83 35.95 o 13 14 1 13.37 44.58 38.20 o -12 15 1 15.42 36.15 29.20 o -10 15 1 24.79 25.67 28.39 o -8 15 1 0.53 -10.62 23.64 o -6 15 1 201.47 230.62 29.21 o -4 15 1 217.86 262.48 31.16 o -2 15 1 132.34 150.17 28.33 o 0 15 1 65.07 45.67 23.83 o 2 15 1 0.90 17.49 23.27 o 4 15 1 14.03 -12.57 18.31 o 6 15 1 1.07 7.83 21.74 o 8 15 1 3.45 22.29 30.38 o 10 15 1 8.06 2.86 32.33 o 12 15 1 5.70 12.21 36.68 o -11 16 1 106.18 104.22 35.20 o -9 16 1 1.21 14.11 27.85 o -7 16 1 3.78 -27.45 19.76 o -5 16 1 30.55 36.23 23.94 o -3 16 1 20.76 7.57 22.80 o -1 16 1 7.24 12.99 23.41 o 1 16 1 17.49 -1.73 21.95 o 3 16 1 0.21 6.03 28.57 o 5 16 1 0.02 -0.13 25.46 o 7 16 1 77.48 54.89 33.45 o 9 16 1 29.62 43.26 35.74 o 11 16 1 0.06 27.32 37.47 o -8 17 1 2.52 -15.92 29.00 o -6 17 1 76.55 109.32 30.47 o -4 17 1 19.17 14.27 25.62 o -2 17 1 49.65 10.14 25.51 o 0 17 1 45.71 65.83 28.38 o 2 17 1 74.19 38.68 32.13 o 4 17 1 30.20 4.61 31.86 o 6 17 1 22.99 38.34 35.13 o 8 17 1 13.95 53.61 36.83 o -7 18 1 16.45 44.82 33.87 o -5 18 1 5.49 2.51 26.17 o -3 18 1 17.06 18.48 27.91 o -1 18 1 3.29 15.28 25.89 o 1 18 1 3.70 15.79 31.24 o 3 18 1 28.09 41.07 34.91 o 5 18 1 19.38 22.57 34.92 o 7 18 1 2.89 26.95 55.79 o -4 19 1 8.17 43.12 31.97 o -2 19 1 10.31 -10.64 27.11 o 0 19 1 40.65 48.77 38.40 o 2 19 1 2.26 16.14 35.41 o 4 19 1 0.02 -8.15 34.01 o 1 1 2 8547.54 9092.55 185.22 o 0 2 2 2065.04 1956.22 29.28 o 2 2 2 31048.12 28208.71 1273.83 o -1 3 2 19903.31 18334.48 601.34 o 1 3 2 4998.19 5490.70 175.01 o 3 3 2 94527.13 86160.73 2526.74 o -2 4 2 3938.98 3660.52 91.74 o 0 4 2 79694.54 68438.48 2181.02 o 2 4 2 15713.28 14495.86 486.58 o 4 4 2 25677.21 25593.13 951.11 o -3 5 2 1723.42 1808.77 36.59 o -1 5 2 2.05 -6.23 4.40 o 1 5 2 190.61 94.26 9.92 o 3 5 2 25394.36 24203.93 1135.23 o 5 5 2 2758.92 3073.30 106.80 o -4 6 2 26.51 50.69 7.82 o -2 6 2 1223.42 1523.51 35.02 o 0 6 2 772.35 913.18 37.99 o 2 6 2 3329.85 2664.89 103.93 o 4 6 2 13912.75 12561.99 533.90 o 6 6 2 827.33 770.62 34.41 o -5 7 2 3286.80 3061.70 78.04 o -3 7 2 154.39 132.80 9.29 o -1 7 2 340.71 216.95 12.21 o 1 7 2 3526.69 3164.58 109.56 o 3 7 2 8535.72 8405.23 288.53 o 5 7 2 1759.40 1575.04 73.89 o 7 7 2 435.50 338.62 21.72 o -6 8 2 9.09 31.68 11.44 o -4 8 2 10506.55 10693.82 344.30 o -2 8 2 289.07 258.12 13.91 o 0 8 2 700.49 487.27 19.81 o 2 8 2 3092.56 3350.54 133.56 o 4 8 2 24219.68 24464.98 821.27 o 6 8 2 2282.06 3017.36 110.00 o 8 8 2 281.04 327.79 24.12 o -7 9 2 387.48 345.52 27.21 o -5 9 2 384.18 366.93 24.24 o -3 9 2 746.04 862.59 19.78 o -1 9 2 6223.84 5921.56 201.83 o 1 9 2 2123.23 2155.63 106.80 o 3 9 2 1618.67 1628.67 59.33 o 5 9 2 142.84 104.67 13.28 o 7 9 2 1177.15 1323.47 52.59 o 9 9 2 249.36 278.00 32.76 o -8 10 2 184.04 163.20 27.65 o -6 10 2 1.49 7.03 14.33 o -4 10 2 2606.39 2801.14 97.21 o -2 10 2 1233.45 1353.31 31.98 o 0 10 2 139.06 144.12 15.13 o 2 10 2 486.92 481.94 19.61 o 4 10 2 10.44 -6.73 8.85 o 6 10 2 1327.96 1478.38 46.31 o 8 10 2 25.45 -16.15 14.73 o 10 10 2 100.63 115.66 27.74 o -9 11 2 241.53 158.71 31.84 o -7 11 2 35.37 20.46 17.88 o -5 11 2 57.16 80.75 17.52 o -3 11 2 126.83 101.37 18.20 o -1 11 2 2094.51 2067.38 70.31 o 1 11 2 500.55 441.90 22.99 o 3 11 2 158.08 111.61 14.02 o 5 11 2 498.84 596.12 30.94 o 7 11 2 186.12 191.98 23.94 o 9 11 2 94.96 113.84 27.98 o 11 11 2 426.26 445.51 45.16 o -10 12 2 33.78 72.44 28.71 o -8 12 2 77.54 57.24 22.12 o -6 12 2 59.44 79.26 19.20 o -4 12 2 104.78 111.55 20.39 o -2 12 2 343.39 283.13 25.32 o 0 12 2 773.86 779.15 26.89 o 2 12 2 406.26 419.16 23.79 o 4 12 2 30.41 1.87 11.40 o 6 12 2 343.59 249.15 29.59 o 8 12 2 53.37 36.55 21.65 o 10 12 2 421.63 404.66 43.97 o 12 12 2 306.71 273.23 38.09 o -11 13 2 48.24 84.35 28.03 o -9 13 2 5.81 -25.53 23.66 o -7 13 2 0.16 3.35 17.09 o -5 13 2 54.44 36.07 17.98 o -3 13 2 31.18 39.42 17.49 o -1 13 2 14.27 12.30 16.37 o 1 13 2 12.72 11.73 13.86 o 3 13 2 5.23 -12.41 11.73 o 5 13 2 18.23 -21.64 16.06 o 7 13 2 7.95 6.86 21.49 o 9 13 2 6.68 2.88 27.53 o 11 13 2 9.81 19.89 25.58 o 13 13 2 115.09 123.28 33.27 o -12 14 2 9.62 48.84 30.25 o -10 14 2 7.82 31.06 26.57 o -8 14 2 0.03 -6.43 22.24 o -6 14 2 16.04 5.96 17.60 o -4 14 2 0.82 -13.50 15.67 o -2 14 2 235.25 197.44 27.15 o 0 14 2 92.18 41.66 19.87 o 2 14 2 26.62 26.13 15.98 o 4 14 2 79.57 58.29 22.24 o 6 14 2 9.59 5.48 22.47 o 8 14 2 209.74 127.16 36.94 o 10 14 2 141.81 181.29 43.35 o 12 14 2 175.95 153.45 44.17 o -11 15 2 56.55 54.06 29.39 o -9 15 2 50.15 -5.21 25.53 o -7 15 2 14.51 29.52 21.00 o -5 15 2 47.43 45.32 21.77 o -3 15 2 20.70 -3.37 17.88 o -1 15 2 170.79 145.87 25.82 o 1 15 2 109.13 132.09 27.70 o 3 15 2 60.25 87.26 31.94 o 5 15 2 85.70 99.15 26.71 o 7 15 2 88.67 81.40 30.63 o 9 15 2 30.01 24.20 32.07 o 11 15 2 33.70 22.36 36.28 o -10 16 2 13.57 -2.56 27.82 o -8 16 2 0.00 13.29 29.92 o -6 16 2 30.41 32.30 23.50 o -4 16 2 85.57 58.14 25.05 o -2 16 2 192.51 204.32 34.56 o 0 16 2 19.32 -15.03 22.07 o 2 16 2 194.22 138.98 37.54 o 4 16 2 65.91 43.01 33.29 o 6 16 2 187.15 175.65 32.57 o 8 16 2 16.35 49.88 35.68 o 10 16 2 8.68 7.65 36.78 o -9 17 2 14.98 -5.68 32.26 o -7 17 2 10.14 7.18 26.35 o -5 17 2 28.11 15.10 24.16 o -3 17 2 20.32 16.97 24.64 o -1 17 2 17.51 -8.31 23.57 o 1 17 2 11.55 13.45 29.95 o 3 17 2 101.39 144.65 40.14 o 5 17 2 42.91 50.66 35.13 o 7 17 2 35.02 42.80 41.58 o 9 17 2 14.79 29.22 34.81 o -6 18 2 23.93 61.13 32.97 o -4 18 2 35.18 25.29 28.46 o -2 18 2 33.80 32.77 28.85 o 0 18 2 1.96 -10.89 31.36 o 2 18 2 40.95 41.21 35.59 o 4 18 2 8.20 11.79 33.43 o 6 18 2 0.11 43.15 45.85 o -3 19 2 6.05 11.52 28.66 o -1 19 2 72.46 87.76 38.39 o 1 19 2 25.91 22.56 36.40 o 3 19 2 44.36 68.05 40.02 o 0 1 3 1112.32 1282.15 22.79 o -1 2 3 74296.92 64843.41 1491.31 o 1 2 3 2581.21 2316.59 31.67 o -2 3 3 10801.04 10750.75 462.91 o 0 3 3 12321.18 12121.80 195.75 o 2 3 3 59432.29 53529.32 1449.87 o -3 4 3 7151.22 7149.78 236.17 o -1 4 3 9802.95 9135.34 294.08 o 1 4 3 24875.60 23539.77 705.11 o 3 4 3 23054.31 22027.13 793.45 o -4 5 3 4171.57 3624.65 143.72 o -2 5 3 85.47 81.05 7.47 o 0 5 3 36862.78 31165.32 1005.90 o 2 5 3 370.44 614.52 17.53 o 4 5 3 8400.74 7173.18 306.76 o -5 6 3 1189.29 1001.82 32.87 o -3 6 3 1703.18 1687.72 54.99 o -1 6 3 26.90 20.68 5.93 o 1 6 3 104.08 49.82 9.22 o 3 6 3 404.93 567.30 20.18 o 5 6 3 16496.06 15178.24 665.30 o -6 7 3 556.58 457.44 18.54 o -4 7 3 4088.27 3868.37 115.38 o -2 7 3 1617.99 1954.93 59.16 o 0 7 3 9.71 -1.40 5.93 o 2 7 3 13.02 -1.64 6.85 o 4 7 3 4403.27 4569.49 199.97 o 6 7 3 375.49 367.25 16.39 o -7 8 3 57.51 74.46 16.94 o -5 8 3 378.61 382.32 17.71 o -3 8 3 12.90 15.06 7.36 o -1 8 3 58.63 41.90 8.87 o 1 8 3 339.45 280.10 15.30 o 3 8 3 821.92 678.12 21.42 o 5 8 3 12594.06 12805.95 487.05 o 7 8 3 40.94 25.48 13.17 o -8 9 3 1174.98 1111.87 49.70 o -6 9 3 463.19 490.59 26.30 o -4 9 3 4.98 3.16 9.43 o -2 9 3 53.28 57.61 9.36 o 0 9 3 1452.45 1174.03 47.49 o 2 9 3 1692.37 1448.88 52.89 o 4 9 3 90.49 122.43 13.27 o 6 9 3 158.53 184.12 17.44 o 8 9 3 41.11 16.47 15.90 o -9 10 3 216.81 198.94 31.53 o -7 10 3 307.44 260.44 26.38 o -5 10 3 536.98 497.59 28.61 o -3 10 3 362.39 387.42 21.71 o -1 10 3 2852.49 2666.44 91.27 o 1 10 3 700.87 734.44 31.45 o 3 10 3 192.82 235.30 15.45 o 5 10 3 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