#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/68/2206811.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_2206811_Fobs loop_ _publ_author_name 'Zheng, Peng-Wu' 'Wang, Wei' 'Duan, Xue-Min' _publ_section_title ; N,N'-Bis(4-chlorobenzylidene)hydrazine ; _journal_coeditor_code WN6370 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3020 _journal_page_last o3021 _journal_volume 61 _journal_year 2005 _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 90.416 _cell_angle_gamma 90.000 _cell_length_a 3.9585 _cell_length_b 6.9894 _cell_length_c 23.1495 _exptl_crystal_F_000 284.00 _reflns_d_resolution_high 0.8028 _[local]_cod_data_source_file wn6370Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 50809C in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 128.34 _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 1011.48 1019.27 17.17 o 2 0 0 386.56 384.02 6.67 o 3 0 0 361.76 380.91 7.30 o 4 0 0 6.15 11.70 2.87 o 1 1 0 644.78 622.26 6.74 o 2 1 0 2012.76 2073.53 29.64 o 3 1 0 14.31 15.54 1.13 o 4 1 0 35.92 37.81 3.51 o 0 2 0 88.13 112.73 3.01 o 1 2 0 356.25 359.20 4.19 o 2 2 0 295.52 298.62 3.46 o 3 2 0 16.87 16.63 1.42 o 4 2 0 5.99 10.75 2.71 o 1 3 0 0.26 0.25 0.47 o 2 3 0 41.75 35.32 1.20 o 3 3 0 3.02 2.57 1.05 o 4 3 0 15.18 12.47 3.04 o 0 4 0 579.44 586.56 9.61 o 1 4 0 38.19 37.23 1.36 o 2 4 0 0.35 1.34 0.73 o 3 4 0 161.35 156.03 11.49 o 4 4 0 8.63 4.13 2.35 o 1 5 0 387.24 370.86 5.76 o 2 5 0 22.30 23.39 2.06 o 3 5 0 14.86 14.48 2.19 o 4 5 0 1.74 -2.10 2.44 o 0 6 0 19.53 26.01 1.98 o 1 6 0 72.71 74.36 2.83 o 2 6 0 12.87 13.17 2.07 o 3 6 0 0.48 -2.15 3.32 o 1 7 0 6.50 6.70 1.48 o 2 7 0 19.33 19.73 2.62 o 0 8 0 14.99 9.80 3.31 o 1 8 0 2.56 0.99 2.09 o -4 1 1 28.27 29.63 2.47 o -3 1 1 52.39 51.19 1.61 o -2 1 1 51.23 69.75 1.99 o -1 1 1 32.88 40.47 1.55 o 0 1 1 171.04 167.12 2.70 o 1 1 1 1607.46 1647.38 16.99 o 2 1 1 1795.86 1772.35 18.68 o 3 1 1 9.01 8.67 1.09 o 4 1 1 14.53 18.46 2.22 o -4 2 1 4.00 4.19 1.50 o -3 2 1 15.11 18.14 1.60 o -2 2 1 171.73 168.66 2.48 o -1 2 1 194.29 170.55 2.24 o 0 2 1 859.65 857.88 10.45 o 1 2 1 118.80 109.90 1.68 o 2 2 1 148.95 154.76 2.15 o 3 2 1 8.35 9.07 1.26 o 4 2 1 79.11 77.09 3.31 o -4 3 1 42.82 47.80 3.21 o -3 3 1 107.03 100.77 3.20 o -2 3 1 125.75 125.36 2.18 o -1 3 1 45.85 47.18 1.30 o 0 3 1 69.23 63.94 1.38 o 1 3 1 449.06 428.28 6.76 o 2 3 1 285.46 270.05 3.76 o 3 3 1 120.00 124.96 3.04 o 4 3 1 27.73 25.35 3.94 o -4 4 1 27.66 26.61 3.06 o -3 4 1 30.37 30.10 3.49 o -2 4 1 118.04 117.66 2.65 o -1 4 1 254.81 265.01 4.22 o 0 4 1 830.83 859.81 10.98 o 1 4 1 34.99 30.81 1.28 o 2 4 1 100.64 95.05 2.11 o 3 4 1 291.42 285.91 9.24 o 4 4 1 0.01 2.16 2.21 o -4 5 1 8.83 12.64 2.74 o -3 5 1 2.06 -0.45 1.71 o -2 5 1 713.08 695.68 12.43 o -1 5 1 212.40 216.34 3.92 o 0 5 1 48.13 46.87 1.39 o 1 5 1 811.67 777.28 10.54 o 2 5 1 4.78 1.98 2.10 o 3 5 1 0.06 -0.75 1.72 o 4 5 1 1.11 -2.37 2.37 o -3 6 1 2.14 3.57 2.09 o -2 6 1 0.16 -1.57 1.57 o -1 6 1 37.69 34.44 2.14 o 0 6 1 275.36 269.80 4.10 o 1 6 1 130.37 136.42 3.19 o 2 6 1 8.29 5.68 3.80 o 3 6 1 4.40 1.18 2.06 o -2 7 1 0.31 0.22 1.87 o -1 7 1 2.51 2.10 1.69 o 0 7 1 14.74 14.19 1.97 o 1 7 1 1.09 5.46 1.46 o 2 7 1 0.34 3.66 2.08 o -1 8 1 20.80 25.80 4.42 o 0 8 1 23.39 28.74 2.91 o 1 8 1 0.50 -1.48 1.82 o -4 0 2 107.83 100.59 5.17 o -3 0 2 237.59 232.95 5.17 o -2 0 2 261.81 235.65 4.61 o -1 0 2 16471.22 17204.70 396.64 o 0 0 2 4.20 0.32 0.26 o 1 0 2 1286.18 1291.56 26.97 o 2 0 2 222.65 215.00 4.19 o 3 0 2 84.24 82.40 6.52 o 4 0 2 7.22 10.57 2.74 o -4 1 2 35.21 42.23 2.64 o -3 1 2 129.90 129.89 2.56 o -2 1 2 648.00 672.86 7.70 o -1 1 2 1861.73 1894.67 23.22 o 0 1 2 30.61 32.23 1.19 o 1 1 2 9485.54 8961.71 119.63 o 2 1 2 14.79 18.80 1.04 o 3 1 2 65.07 64.57 2.08 o 4 1 2 7.63 5.94 1.78 o -4 2 2 0.87 1.31 1.47 o -3 2 2 28.33 27.39 1.41 o -2 2 2 79.96 77.27 1.36 o -1 2 2 157.58 176.77 2.73 o 0 2 2 839.54 938.59 11.40 o 1 2 2 190.94 200.73 2.65 o 2 2 2 14.73 15.17 1.20 o 3 2 2 198.39 196.41 3.86 o 4 2 2 1.36 1.18 1.73 o -4 3 2 0.35 2.71 3.03 o -3 3 2 0.30 0.44 0.90 o -2 3 2 0.05 0.20 0.57 o -1 3 2 10.19 13.34 0.77 o 0 3 2 45.11 48.93 1.25 o 1 3 2 71.48 67.03 1.41 o 2 3 2 79.44 80.46 1.79 o 3 3 2 63.12 59.68 2.18 o 4 3 2 16.42 27.02 3.78 o -4 4 2 5.01 1.21 2.34 o -3 4 2 3.72 2.54 1.61 o -2 4 2 56.43 54.74 3.82 o -1 4 2 588.30 565.72 7.73 o 0 4 2 80.60 99.50 2.03 o 1 4 2 9.34 9.73 1.31 o 2 4 2 448.59 435.95 5.67 o 3 4 2 29.51 34.98 1.99 o 4 4 2 0.05 -2.11 2.11 o -4 5 2 10.13 8.18 2.77 o -3 5 2 16.27 13.10 2.14 o -2 5 2 140.53 139.84 4.12 o -1 5 2 30.51 34.75 4.35 o 0 5 2 340.03 318.82 4.32 o 1 5 2 77.18 76.08 2.14 o 2 5 2 2.14 1.23 0.89 o 3 5 2 7.48 5.67 1.97 o 4 5 2 0.24 -0.18 2.61 o -3 6 2 2.22 1.87 2.04 o -2 6 2 42.22 43.46 2.82 o -1 6 2 1.77 -0.06 1.25 o 0 6 2 340.41 344.65 5.76 o 1 6 2 2.28 3.98 0.99 o 2 6 2 1.15 -1.26 1.46 o 3 6 2 57.86 55.37 3.72 o -2 7 2 2.15 1.49 2.10 o -1 7 2 2.61 1.68 1.47 o 0 7 2 4.90 3.25 1.53 o 1 7 2 45.96 53.03 2.94 o 2 7 2 94.29 88.35 3.72 o -1 8 2 4.15 3.80 3.80 o 0 8 2 4.40 6.35 2.14 o 1 8 2 0.99 0.76 3.52 o -4 1 3 0.93 -0.15 1.49 o -3 1 3 11.55 16.34 1.18 o -2 1 3 303.40 317.32 4.12 o -1 1 3 317.32 299.58 3.55 o 0 1 3 1292.59 1299.85 19.04 o 1 1 3 6609.80 6258.29 63.18 o 2 1 3 18.31 18.53 0.88 o 3 1 3 0.00 0.11 0.91 o 4 1 3 15.53 13.38 2.63 o -4 2 3 0.07 -1.74 1.74 o -3 2 3 123.10 116.94 2.99 o -2 2 3 154.89 131.36 2.21 o -1 2 3 343.76 337.30 4.60 o 0 2 3 1089.32 1105.09 21.76 o 1 2 3 0.30 0.82 0.37 o 2 2 3 4.94 10.33 1.51 o 3 2 3 845.40 813.35 11.27 o 4 2 3 8.85 10.51 1.97 o -4 3 3 45.83 47.80 3.37 o -3 3 3 28.18 29.17 2.06 o -2 3 3 0.30 -0.19 0.73 o -1 3 3 179.30 184.72 2.96 o 0 3 3 368.82 356.13 4.89 o 1 3 3 1573.27 1627.21 17.20 o 2 3 3 60.71 55.31 2.13 o 3 3 3 159.21 148.12 5.21 o 4 3 3 122.72 126.90 6.36 o -4 4 3 21.03 22.76 2.85 o -3 4 3 35.89 40.45 5.55 o -2 4 3 102.02 103.89 3.26 o -1 4 3 784.27 790.52 10.34 o 0 4 3 1.21 0.11 0.53 o 1 4 3 18.83 16.75 0.94 o 2 4 3 498.48 484.71 7.81 o 3 4 3 7.15 8.32 1.45 o 4 4 3 1.90 -0.83 3.01 o -4 5 3 0.47 1.56 2.50 o -3 5 3 73.19 57.81 3.04 o -2 5 3 21.27 25.54 2.28 o -1 5 3 95.63 99.00 3.09 o 0 5 3 205.88 205.50 3.59 o 1 5 3 62.88 57.97 1.74 o 2 5 3 1.97 1.58 1.10 o 3 5 3 10.81 10.72 3.01 o 4 5 3 1.20 1.85 2.78 o -3 6 3 32.13 30.99 3.17 o -2 6 3 0.00 -0.72 1.63 o -1 6 3 171.17 152.15 4.22 o 0 6 3 113.16 119.72 2.99 o 1 6 3 4.41 3.64 1.04 o 2 6 3 1.17 0.17 1.66 o 3 6 3 2.35 4.05 2.24 o -2 7 3 2.27 2.03 1.97 o -1 7 3 2.77 1.93 1.65 o 0 7 3 4.73 8.08 1.55 o 1 7 3 17.21 17.40 2.25 o 2 7 3 15.05 25.62 4.06 o -1 8 3 1.24 3.47 2.25 o 0 8 3 0.01 -0.83 1.99 o 1 8 3 11.73 7.84 2.28 o -4 0 4 19.09 19.14 2.28 o -3 0 4 474.47 482.88 8.91 o -2 0 4 651.34 645.72 10.57 o -1 0 4 233.55 233.33 4.52 o 0 0 4 1617.23 1491.57 30.81 o 1 0 4 319.96 318.83 7.58 o 2 0 4 122.81 122.31 2.76 o 3 0 4 125.51 120.47 4.89 o 4 0 4 26.70 34.93 3.87 o -4 1 4 11.81 14.25 3.08 o -3 1 4 72.70 78.93 1.99 o -2 1 4 193.44 203.33 2.96 o -1 1 4 876.26 883.51 9.47 o 0 1 4 4399.48 4289.51 73.59 o 1 1 4 81.79 90.43 3.08 o 2 1 4 1.44 0.85 0.45 o 3 1 4 0.69 1.08 0.91 o 4 1 4 4.22 4.25 1.71 o -4 2 4 9.52 13.00 4.11 o -3 2 4 3.68 4.70 0.93 o -2 2 4 222.34 218.06 3.14 o -1 2 4 928.39 1002.64 11.63 o 0 2 4 386.78 369.58 14.76 o 1 2 4 117.93 133.62 2.03 o 2 2 4 1014.03 1001.09 11.11 o 3 2 4 3.66 2.52 1.15 o 4 2 4 16.54 21.71 2.39 o -4 3 4 6.13 7.61 2.24 o -3 3 4 1.42 0.39 1.08 o -2 3 4 22.41 25.02 1.22 o -1 3 4 47.46 61.11 1.36 o 0 3 4 120.77 116.60 2.07 o 1 3 4 898.87 993.83 10.89 o 2 3 4 2.17 1.59 0.81 o 3 3 4 80.76 85.44 2.56 o 4 3 4 136.20 127.12 4.45 o -4 4 4 0.65 1.56 2.26 o -3 4 4 9.19 8.66 1.96 o -2 4 4 168.67 155.36 8.55 o -1 4 4 69.73 79.03 1.83 o 0 4 4 9.64 14.52 2.67 o 1 4 4 249.88 241.38 3.08 o 2 4 4 6.04 8.34 1.08 o 3 4 4 3.75 4.11 1.29 o 4 4 4 0.31 -2.96 2.96 o -3 5 4 15.15 15.51 2.35 o -2 5 4 54.85 54.70 2.65 o -1 5 4 106.23 97.45 3.06 o 0 5 4 125.89 122.84 2.56 o 1 5 4 19.10 20.54 1.59 o 2 5 4 6.27 5.70 1.00 o 3 5 4 2.51 2.06 1.84 o -3 6 4 35.71 46.01 3.42 o -2 6 4 4.11 3.39 1.70 o -1 6 4 293.84 287.44 6.39 o 0 6 4 22.41 27.55 1.82 o 1 6 4 27.62 32.36 1.88 o 2 6 4 107.40 110.09 3.13 o 3 6 4 24.51 29.24 3.09 o -2 7 4 5.12 3.96 2.28 o -1 7 4 46.97 50.59 2.79 o 0 7 4 11.53 10.44 1.51 o 1 7 4 241.45 226.80 4.69 o 2 7 4 2.92 5.05 2.78 o -1 8 4 1.37 0.20 1.77 o 0 8 4 2.15 3.77 2.05 o 1 8 4 12.03 15.13 2.52 o -4 1 5 0.09 -0.34 1.41 o -3 1 5 62.65 58.86 1.75 o -2 1 5 112.62 107.52 1.95 o -1 1 5 604.48 575.35 6.40 o 0 1 5 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1.86 o -3 6 5 0.81 1.99 2.15 o -2 6 5 7.13 4.54 1.71 o -1 6 5 6.58 7.65 1.99 o 0 6 5 1.39 2.40 1.37 o 1 6 5 1.79 2.05 0.98 o 2 6 5 0.14 -0.48 1.26 o 3 6 5 4.96 3.82 2.34 o -2 7 5 3.21 5.21 2.52 o -1 7 5 10.94 8.54 1.96 o 0 7 5 45.45 39.45 2.21 o 1 7 5 42.00 51.74 3.88 o 2 7 5 11.38 7.85 3.08 o -1 8 5 0.45 3.08 2.59 o 0 8 5 2.72 -0.06 2.07 o 1 8 5 22.93 29.54 3.10 o -4 0 6 67.96 65.61 4.58 o -3 0 6 117.74 117.57 3.51 o -2 0 6 0.06 -0.31 0.72 o -1 0 6 272.08 307.85 5.30 o 0 0 6 1599.25 1636.29 24.18 o 1 0 6 602.51 590.73 14.34 o 2 0 6 496.63 466.17 7.71 o 3 0 6 47.51 45.08 3.13 o 4 0 6 9.18 13.32 2.87 o -4 1 6 4.58 4.39 1.65 o -3 1 6 18.61 21.77 1.35 o -2 1 6 466.20 465.85 5.72 o -1 1 6 1455.64 1484.16 15.60 o 0 1 6 352.07 366.46 4.15 o 1 1 6 0.65 0.28 0.49 o 2 1 6 0.28 -0.31 0.52 o 3 1 6 17.05 17.86 1.82 o 4 1 6 56.26 52.00 2.91 o -4 2 6 0.32 0.82 1.84 o -3 2 6 73.11 71.68 1.94 o -2 2 6 368.20 399.33 5.06 o -1 2 6 495.97 539.84 7.81 o 0 2 6 43.49 39.09 1.09 o 1 2 6 224.12 228.53 3.61 o 2 2 6 267.42 284.70 3.96 o 3 2 6 2.86 0.58 0.97 o 4 2 6 40.85 43.80 3.06 o -4 3 6 2.34 2.35 1.97 o -3 3 6 55.94 53.64 2.19 o -2 3 6 17.49 15.21 1.21 o -1 3 6 9.02 5.27 1.50 o 0 3 6 1331.42 1507.30 18.31 o 1 3 6 95.00 101.91 1.72 o 2 3 6 100.38 88.68 2.90 o 3 3 6 235.00 222.56 3.76 o 4 3 6 22.89 17.39 2.43 o -4 4 6 0.12 -0.14 2.34 o -3 4 6 6.75 6.58 1.80 o -2 4 6 3.17 3.17 1.31 o -1 4 6 59.35 62.48 2.26 o 0 4 6 76.98 74.86 2.44 o 1 4 6 0.02 0.80 0.56 o 2 4 6 0.00 0.60 0.81 o 3 4 6 2.60 -0.48 1.29 o 4 4 6 0.22 -2.87 2.87 o -3 5 6 27.88 28.60 2.81 o -2 5 6 27.39 30.51 2.42 o -1 5 6 80.67 76.63 2.75 o 0 5 6 85.99 84.88 2.82 o 1 5 6 3.88 5.30 0.77 o 2 5 6 35.73 36.10 1.79 o 3 5 6 24.65 29.21 2.14 o -3 6 6 31.53 35.56 3.19 o -2 6 6 22.47 24.21 2.43 o -1 6 6 12.28 13.81 1.87 o 0 6 6 133.24 131.62 4.31 o 1 6 6 103.29 98.10 2.35 o 2 6 6 38.15 39.38 1.97 o 3 6 6 0.39 -0.72 3.29 o -2 7 6 55.19 62.51 3.28 o -1 7 6 25.79 28.24 2.55 o 0 7 6 89.30 82.95 2.76 o 1 7 6 0.70 4.11 1.51 o 2 7 6 0.64 2.32 3.10 o -1 8 6 17.86 15.05 2.65 o 0 8 6 3.57 1.47 2.06 o 1 8 6 11.82 19.49 2.74 o -4 1 7 4.04 2.05 1.73 o -3 1 7 16.43 16.84 1.26 o -2 1 7 494.21 494.09 8.92 o -1 1 7 59.95 59.89 1.19 o 0 1 7 38.51 42.86 0.89 o 1 1 7 0.04 2.32 1.16 o 2 1 7 140.11 138.15 2.33 o 3 1 7 106.67 106.91 3.42 o 4 1 7 3.18 5.05 1.80 o -4 2 7 15.52 14.90 1.95 o -3 2 7 27.80 30.35 1.90 o -2 2 7 2.07 2.51 0.62 o -1 2 7 98.29 91.98 2.01 o 0 2 7 853.95 840.29 9.07 o 1 2 7 2544.10 2689.45 32.12 o 2 2 7 9.43 10.98 0.86 o 3 2 7 6.35 3.72 1.16 o 4 2 7 49.13 49.41 2.90 o -4 3 7 20.79 18.19 2.69 o -3 3 7 50.94 52.85 2.20 o -2 3 7 178.93 166.25 3.42 o -1 3 7 424.00 405.87 7.30 o 0 3 7 619.19 613.62 7.98 o 1 3 7 451.02 462.62 5.57 o 2 3 7 57.62 58.15 1.66 o 3 3 7 273.61 264.26 4.24 o 4 3 7 1.06 -0.44 3.09 o -4 4 7 3.18 2.70 2.36 o -3 4 7 65.67 61.28 3.10 o -2 4 7 5.37 2.19 1.31 o -1 4 7 216.27 224.91 4.91 o 0 4 7 127.42 116.69 2.29 o 1 4 7 129.55 125.65 2.05 o 2 4 7 241.47 229.16 3.71 o 3 4 7 2.56 2.30 1.30 o 4 4 7 2.42 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