#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/70/2217005.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_2217005_Fobs loop_ _publ_author_name 'Zhang, Chun-Niu' 'Zheng, Yun-Fa' _publ_section_title ; 1,2-Bis(2-chlorobenzylidene)hydrazine ; _journal_coeditor_code CV2367 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o36 _journal_volume 64 _journal_year 2008 _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 93.931 _cell_angle_gamma 90.000 _cell_length_a 3.9449 _cell_length_b 13.5476 _cell_length_c 11.9925 _exptl_crystal_F_000 284.00 _reflns_d_resolution_high 0.8349 _[local]_cod_data_source_file cv2367Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 110.63 _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 0 753.41 719.61 23.10 o 2 0 0 835.67 831.03 32.57 o 3 0 0 35.61 35.37 3.49 o 4 0 0 39.11 49.93 7.06 o 1 1 0 4363.14 4320.94 63.82 o 2 1 0 0.19 -0.08 0.86 o 3 1 0 0.05 -0.03 1.84 o 4 1 0 1.46 0.72 3.36 o 0 2 0 1195.44 1207.15 6.47 o 1 2 0 29.01 28.28 1.02 o 2 2 0 124.34 121.32 2.24 o 3 2 0 57.61 60.21 3.42 o 4 2 0 1.84 0.61 3.42 o 1 3 0 24.84 21.56 1.06 o 2 3 0 41.58 46.23 1.84 o 3 3 0 44.23 48.87 4.09 o 4 3 0 56.92 51.44 5.19 o 0 4 0 2539.46 2577.16 11.02 o 1 4 0 912.63 905.59 12.16 o 2 4 0 325.92 317.07 3.94 o 3 4 0 361.56 389.47 9.82 o 4 4 0 0.02 -0.12 3.47 o 1 5 0 58.34 58.41 1.54 o 2 5 0 21.50 24.78 1.72 o 3 5 0 20.29 20.68 3.29 o 4 5 0 1.43 -0.33 5.00 o 0 6 0 308.86 323.51 3.96 o 1 6 0 8.17 6.94 0.96 o 2 6 0 174.23 167.47 3.33 o 3 6 0 6.89 7.37 4.38 o 1 7 0 36.74 43.21 1.69 o 2 7 0 2.41 1.41 1.66 o 3 7 0 47.38 34.24 5.42 o 0 8 0 37.08 30.90 2.08 o 1 8 0 228.59 232.42 5.32 o 2 8 0 380.87 394.04 7.92 o 3 8 0 20.98 22.17 3.79 o 1 9 0 130.23 130.23 3.11 o 2 9 0 0.16 0.38 1.93 o 3 9 0 7.23 5.30 4.75 o 0 10 0 25.66 23.40 4.22 o 1 10 0 585.96 608.03 12.37 o 2 10 0 57.67 51.59 3.54 o 3 10 0 31.94 34.25 6.58 o 1 11 0 42.71 42.90 2.83 o 2 11 0 36.14 33.85 3.32 o 3 11 0 0.37 -0.97 5.23 o 0 12 0 100.47 102.90 5.38 o 1 12 0 79.47 79.99 3.61 o 2 12 0 2.81 2.97 3.11 o 3 12 0 0.68 -0.73 5.65 o 1 13 0 3.54 3.63 2.21 o 2 13 0 4.47 2.87 3.48 o 0 14 0 23.94 25.76 4.22 o 1 14 0 12.35 12.42 2.76 o 2 14 0 28.38 28.33 4.85 o 1 15 0 0.54 0.15 2.99 o 0 16 0 31.00 29.86 5.21 o -4 1 1 22.43 23.07 4.23 o -3 1 1 31.96 32.03 3.31 o -2 1 1 200.26 201.29 4.24 o -1 1 1 1791.34 1853.94 9.14 o 0 1 1 118.13 119.05 3.17 o 1 1 1 760.06 744.06 17.02 o 2 1 1 15.36 13.88 1.18 o 3 1 1 0.24 0.12 1.57 o 4 1 1 0.46 -0.08 2.76 o -4 2 1 9.06 8.13 3.75 o -3 2 1 72.96 79.74 4.29 o -2 2 1 30.69 29.58 1.88 o -1 2 1 3768.13 3731.30 80.62 o 0 2 1 1352.48 1353.47 15.95 o 1 2 1 1494.63 1440.50 19.91 o 2 2 1 576.63 574.53 8.56 o 3 2 1 273.75 290.13 5.29 o 4 2 1 2.44 1.91 2.87 o -4 3 1 28.08 24.51 4.30 o -3 3 1 1.90 0.89 2.46 o -2 3 1 446.83 469.49 5.84 o -1 3 1 39.63 36.79 1.10 o 0 3 1 1038.06 1045.49 10.14 o 1 3 1 67.62 69.14 1.42 o 2 3 1 281.29 297.77 3.31 o 3 3 1 30.06 35.44 2.94 o 4 3 1 5.76 3.33 3.00 o -4 4 1 9.90 8.27 5.36 o -3 4 1 4.94 3.95 2.57 o -2 4 1 60.60 59.90 2.10 o -1 4 1 10.39 10.79 0.84 o 0 4 1 303.97 296.81 2.61 o 1 4 1 105.98 112.98 2.43 o 2 4 1 82.97 85.01 2.13 o 3 4 1 6.49 4.49 2.61 o 4 4 1 1.76 0.58 2.94 o -3 5 1 43.03 41.26 3.06 o -2 5 1 278.32 285.25 4.67 o -1 5 1 165.80 165.69 2.92 o 0 5 1 634.64 667.58 8.91 o 1 5 1 368.28 380.98 6.28 o 2 5 1 2.67 3.52 1.25 o 3 5 1 1.58 1.10 2.61 o 4 5 1 0.37 -0.09 3.06 o -3 6 1 12.42 11.27 3.14 o -2 6 1 146.33 153.61 3.67 o -1 6 1 640.43 626.15 13.61 o 0 6 1 44.00 38.01 1.24 o 1 6 1 1672.41 1714.13 24.41 o 2 6 1 285.51 299.49 4.28 o 3 6 1 27.01 31.63 5.22 o 4 6 1 33.58 32.32 5.15 o -3 7 1 0.46 0.96 3.96 o -2 7 1 141.75 145.59 4.24 o -1 7 1 295.13 312.35 5.76 o 0 7 1 667.71 736.84 7.03 o 1 7 1 4.26 4.05 1.06 o 2 7 1 0.76 0.41 1.41 o 3 7 1 0.03 -0.32 3.90 o -3 8 1 3.06 1.82 4.30 o -2 8 1 13.09 12.97 1.95 o -1 8 1 58.40 57.91 2.22 o 0 8 1 253.76 265.12 3.00 o 1 8 1 23.74 23.04 1.60 o 2 8 1 91.56 89.36 3.62 o 3 8 1 6.18 5.10 4.82 o -3 9 1 19.72 14.64 5.27 o -2 9 1 214.28 221.34 6.06 o -1 9 1 1.25 0.93 1.28 o 0 9 1 450.28 451.20 4.83 o 1 9 1 7.65 8.50 1.70 o 2 9 1 0.10 -0.24 1.95 o 3 9 1 6.66 4.54 5.04 o -3 10 1 6.58 3.31 5.11 o -2 10 1 116.00 120.83 4.09 o -1 10 1 79.82 79.70 2.82 o 0 10 1 0.91 1.61 1.51 o 1 10 1 469.15 481.03 8.96 o 2 10 1 12.61 11.17 2.51 o -3 11 1 0.96 0.78 5.34 o -2 11 1 6.53 7.71 2.37 o -1 11 1 30.75 29.66 2.27 o 0 11 1 7.12 5.02 1.80 o 1 11 1 18.59 17.18 2.26 o 2 11 1 52.43 46.14 3.67 o -3 12 1 4.39 2.32 4.69 o -2 12 1 11.16 15.28 2.77 o -1 12 1 14.94 15.47 2.35 o 0 12 1 111.37 116.01 3.96 o 1 12 1 5.86 6.18 2.11 o 2 12 1 59.52 66.78 4.35 o -2 13 1 4.01 3.53 3.00 o -1 13 1 35.45 36.34 3.63 o 0 13 1 1.68 1.88 2.06 o 1 13 1 57.62 62.56 3.66 o 2 13 1 12.54 12.13 3.91 o -2 14 1 22.28 21.12 3.86 o -1 14 1 3.76 3.54 2.79 o 0 14 1 2.35 1.92 2.30 o 1 14 1 21.83 18.57 2.95 o 2 14 1 4.70 4.52 4.01 o -1 15 1 2.52 1.73 3.04 o 0 15 1 3.07 2.89 2.58 o 1 15 1 1.45 0.46 2.64 o 0 16 1 14.30 11.22 3.66 o -4 0 2 1.80 0.04 4.65 o -3 0 2 42.06 46.99 5.28 o -1 0 2 5559.29 5786.99 48.01 o 0 0 2 1930.56 1784.40 64.62 o 1 0 2 1438.12 1387.26 58.20 o 2 0 2 71.69 72.01 3.51 o 3 0 2 131.35 135.01 5.58 o 4 0 2 0.62 0.66 3.56 o -4 1 2 0.05 0.15 3.29 o -3 1 2 5.14 6.99 2.46 o -2 1 2 43.13 46.59 2.55 o -1 1 2 12239.49 11437.78 317.48 o 0 1 2 548.76 499.71 15.28 o 1 1 2 861.47 806.82 18.92 o 2 1 2 2.42 0.87 1.13 o 3 1 2 41.32 43.74 2.75 o 4 1 2 24.41 22.13 3.11 o -4 2 2 2.43 0.49 4.79 o -3 2 2 4.89 5.28 2.21 o -2 2 2 214.04 221.12 4.52 o -1 2 2 32.04 32.19 1.25 o 0 2 2 1122.84 1082.09 17.10 o 1 2 2 5.99 4.64 0.61 o 2 2 2 50.22 50.56 1.78 o 3 2 2 57.79 56.28 3.02 o 4 2 2 0.04 -0.30 2.51 o -4 3 2 40.43 39.54 6.74 o -3 3 2 109.10 104.38 3.72 o -2 3 2 253.10 256.15 4.92 o -1 3 2 638.28 600.00 25.41 o 0 3 2 348.25 352.84 4.35 o 1 3 2 1466.31 1352.33 20.65 o 2 3 2 894.57 903.51 6.06 o 3 3 2 11.49 10.67 2.03 o 4 3 2 7.68 6.96 3.17 o -3 4 2 6.75 5.98 2.12 o -2 4 2 44.91 45.67 2.35 o -1 4 2 3.91 3.69 0.79 o 0 4 2 1296.82 1278.46 17.36 o 1 4 2 18.47 23.71 1.19 o 2 4 2 792.52 843.00 7.02 o 3 4 2 99.74 96.03 3.66 o 4 4 2 8.11 7.55 3.23 o -3 5 2 4.41 5.25 2.55 o -2 5 2 20.34 22.16 2.18 o -1 5 2 336.44 344.66 3.47 o 0 5 2 183.24 179.40 2.42 o 1 5 2 72.35 81.00 1.90 o 2 5 2 86.44 89.73 2.35 o 3 5 2 4.37 3.51 2.89 o 4 5 2 0.12 0.78 3.10 o -3 6 2 0.96 0.34 2.40 o -2 6 2 0.58 0.22 1.32 o -1 6 2 186.92 197.36 2.94 o 0 6 2 202.61 238.08 3.01 o 1 6 2 244.52 264.45 3.69 o 2 6 2 16.58 17.13 1.71 o 3 6 2 21.31 21.87 3.66 o 4 6 2 1.45 0.76 4.00 o -3 7 2 132.61 132.06 7.81 o -2 7 2 73.91 76.32 3.78 o -1 7 2 224.43 216.82 3.72 o 0 7 2 520.63 557.56 7.95 o 1 7 2 615.04 599.59 9.63 o 2 7 2 107.54 113.26 3.32 o 3 7 2 39.90 41.18 6.12 o 4 7 2 2.76 1.56 4.13 o -3 8 2 15.63 15.47 3.46 o -2 8 2 149.75 149.48 4.94 o -1 8 2 30.72 31.09 1.82 o 0 8 2 68.17 62.14 2.15 o 1 8 2 49.37 48.22 2.07 o 2 8 2 69.43 66.29 3.32 o 3 8 2 82.97 79.73 7.95 o 4 8 2 10.01 9.19 6.17 o -3 9 2 107.39 103.60 5.78 o -2 9 2 108.96 110.38 3.84 o -1 9 2 2.07 2.71 1.34 o 0 9 2 5.17 7.25 1.38 o 1 9 2 90.04 85.71 2.64 o 2 9 2 1.50 1.06 2.03 o 3 9 2 20.33 15.82 5.81 o -3 10 2 26.30 19.74 3.51 o -2 10 2 0.15 -0.08 1.86 o -1 10 2 11.02 13.58 1.76 o 0 10 2 436.01 439.73 5.24 o 1 10 2 0.88 0.70 1.60 o 2 10 2 55.56 55.66 3.62 o 3 10 2 15.83 10.67 6.16 o -3 11 2 0.99 1.01 4.24 o -2 11 2 106.69 107.65 4.21 o -1 11 2 137.16 144.16 4.23 o 0 11 2 432.36 445.21 6.49 o 1 11 2 12.71 10.45 2.11 o 2 11 2 34.75 33.32 3.41 o 3 11 2 12.02 8.66 6.41 o -3 12 2 0.00 0.52 4.25 o -2 12 2 0.92 0.56 2.29 o -1 12 2 1.08 0.78 2.21 o 0 12 2 107.51 106.32 3.92 o 1 12 2 61.73 57.24 3.38 o 2 12 2 10.07 5.55 2.82 o -2 13 2 2.63 1.74 2.90 o -1 13 2 4.27 2.93 2.54 o 0 13 2 4.05 1.21 2.04 o 1 13 2 43.83 36.03 3.15 o 2 13 2 0.11 0.17 2.92 o -2 14 2 0.00 -0.25 3.13 o -1 14 2 8.22 5.62 2.90 o 0 14 2 0.05 -0.18 2.55 o 1 14 2 9.98 11.10 2.74 o 2 14 2 6.56 3.35 3.40 o -1 15 2 29.32 33.63 4.18 o 0 15 2 12.20 11.78 3.35 o 1 15 2 8.75 6.36 2.93 o 0 16 2 2.13 2.32 3.34 o -4 1 3 3.68 2.32 4.91 o -3 1 3 1.04 0.96 3.28 o -2 1 3 1727.30 1765.33 12.32 o -1 1 3 78.85 78.15 2.07 o 0 1 3 2881.57 2798.84 51.61 o 1 1 3 1060.67 1047.96 24.33 o 2 1 3 406.08 397.37 5.17 o 3 1 3 23.24 22.13 2.39 o 4 1 3 65.70 67.37 4.19 o -4 2 3 2.22 0.29 4.83 o -3 2 3 226.68 231.55 5.98 o -2 2 3 0.29 -0.16 1.32 o -1 2 3 114.29 114.01 4.21 o 0 2 3 429.72 402.25 11.50 o 1 2 3 0.55 1.10 0.56 o 2 2 3 302.27 322.72 4.76 o 3 2 3 19.65 19.85 2.31 o 4 2 3 39.41 35.81 3.55 o -4 3 3 0.26 0.13 4.50 o -3 3 3 6.39 8.97 2.52 o -2 3 3 458.21 475.86 6.41 o -1 3 3 252.63 241.39 4.19 o 0 3 3 53.99 46.74 1.25 o 1 3 3 879.30 850.48 14.29 o 2 3 3 51.30 47.96 1.86 o 3 3 3 50.13 53.65 3.14 o 4 3 3 17.47 14.03 3.00 o -3 4 3 8.91 6.61 2.71 o -2 4 3 23.43 23.33 1.72 o -1 4 3 6.73 7.68 0.89 o 0 4 3 420.97 425.81 6.83 o 1 4 3 369.22 395.06 5.44 o 2 4 3 0.03 0.64 1.24 o 3 4 3 2.25 2.01 1.95 o 4 4 3 0.74 0.38 2.67 o -3 5 3 56.79 60.49 4.25 o -2 5 3 188.28 190.93 5.28 o -1 5 3 212.05 190.65 3.96 o 0 5 3 2556.01 2658.00 39.98 o 1 5 3 1137.32 1141.39 10.67 o 2 5 3 90.65 81.28 2.73 o 3 5 3 92.41 92.33 3.84 o 4 5 3 6.97 6.93 3.50 o -3 6 3 29.60 31.48 3.70 o -2 6 3 17.57 17.87 1.99 o -1 6 3 501.33 525.65 8.01 o 0 6 3 1.37 1.55 0.87 o 1 6 3 128.75 137.85 2.60 o 2 6 3 13.34 16.09 1.89 o 3 6 3 14.45 13.85 2.47 o 4 6 3 2.46 1.44 3.43 o -3 7 3 9.82 7.06 3.06 o -2 7 3 3.91 2.50 1.63 o -1 7 3 39.73 42.27 1.90 o 0 7 3 207.67 214.67 3.22 o 1 7 3 42.12 41.52 2.52 o 2 7 3 10.04 11.37 2.18 o 3 7 3 3.90 3.40 3.22 o 4 7 3 0.79 0.03 4.21 o -3 8 3 8.25 7.65 2.76 o -2 8 3 9.05 8.11 1.90 o -1 8 3 1.79 2.87 1.24 o 0 8 3 3.43 2.07 1.15 o 1 8 3 11.99 11.10 1.70 o 2 8 3 5.32 5.37 2.15 o 3 8 3 3.40 0.07 4.90 o -3 9 3 71.02 75.50 4.71 o -2 9 3 13.52 15.65 2.29 o -1 9 3 429.15 439.64 6.75 o 0 9 3 228.41 230.86 3.84 o 1 9 3 275.95 275.18 5.92 o 2 9 3 34.80 33.92 3.86 o -3 10 3 1.60 1.92 3.04 o -2 10 3 3.56 0.92 1.96 o -1 10 3 84.43 84.96 3.45 o 0 10 3 21.03 21.58 1.91 o 1 10 3 17.68 17.11 2.48 o 2 10 3 26.50 26.12 3.89 o 3 10 3 16.19 12.32 6.45 o -3 11 3 0.62 0.87 3.07 o -2 11 3 0.04 -0.04 2.11 o -1 11 3 29.18 28.83 2.65 o 0 11 3 122.47 123.90 3.99 o 1 11 3 87.57 79.15 4.03 o 2 11 3 10.98 10.25 3.67 o 3 11 3 0.81 -0.45 6.33 o -3 12 3 0.15 -0.83 3.34 o -2 12 3 15.81 14.43 2.82 o -1 12 3 7.34 5.80 2.22 o 0 12 3 6.45 5.23 2.03 o 1 12 3 1.91 1.73 2.37 o 2 12 3 0.01 -0.18 3.37 o -2 13 3 24.41 26.47 3.33 o -1 13 3 39.08 41.86 3.90 o 0 13 3 66.02 62.57 4.25 o 1 13 3 26.50 30.78 3.61 o 2 13 3 38.87 41.77 6.97 o -2 14 3 1.72 0.72 3.25 o -1 14 3 5.69 5.86 2.99 o 0 14 3 7.22 5.58 2.94 o 1 14 3 8.53 4.72 2.98 o 2 14 3 2.99 1.93 4.19 o -1 15 3 9.87 8.58 3.37 o 0 15 3 0.53 0.23 2.98 o 1 15 3 1.71 0.98 3.04 o -3 0 4 182.31 196.74 8.06 o -1 0 4 325.59 293.41 11.58 o 0 0 4 320.53 279.80 14.18 o 1 0 4 36.24 32.02 2.30 o 2 0 4 31.40 30.88 3.28 o 3 0 4 146.82 148.94 6.36 o 4 0 4 4.22 4.48 4.01 o -3 1 4 97.53 93.00 6.16 o -2 1 4 673.22 695.82 9.25 o -1 1 4 240.90 217.99 5.88 o 0 1 4 2247.20 2078.40 78.16 o 1 1 4 47.35 44.76 1.42 o 2 1 4 95.77 88.22 2.94 o 3 1 4 40.63 43.62 3.01 o 4 1 4 104.41 105.27 4.89 o -4 2 4 7.45 1.83 5.10 o -3 2 4 1.82 0.93 2.80 o -2 2 4 354.78 380.63 9.15 o -1 2 4 451.88 428.19 18.04 o 0 2 4 0.74 0.25 0.60 o 1 2 4 576.23 591.93 10.48 o 2 2 4 126.24 141.24 3.56 o 3 2 4 0.00 -0.02 1.85 o 4 2 4 6.55 3.97 2.81 o -3 3 4 97.16 99.28 6.54 o -2 3 4 28.98 29.20 1.83 o -1 3 4 119.06 106.34 2.29 o 0 3 4 397.58 382.09 8.76 o 1 3 4 1558.54 1558.06 26.17 o 2 3 4 283.85 280.26 4.75 o 3 3 4 144.49 142.54 4.35 o 4 3 4 1.00 0.96 2.74 o -3 4 4 6.65 5.56 2.78 o -2 4 4 305.47 305.70 6.28 o -1 4 4 38.15 34.92 1.49 o 0 4 4 1022.37 1030.27 21.55 o 1 4 4 155.06 143.41 3.19 o 2 4 4 19.23 17.06 1.94 o 3 4 4 0.99 0.50 1.95 o 4 4 4 0.69 0.84 2.81 o -3 5 4 8.16 9.32 2.93 o -2 5 4 5.76 5.69 1.42 o -1 5 4 662.30 674.86 19.35 o 0 5 4 78.23 94.11 2.03 o 1 5 4 367.76 389.73 4.03 o 2 5 4 65.28 63.40 2.40 o 3 5 4 5.31 4.33 2.18 o 4 5 4 5.59 2.66 2.99 o -3 6 4 15.73 12.93 2.83 o -2 6 4 23.44 27.22 2.24 o -1 6 4 302.87 314.57 5.61 o 0 6 4 1.01 0.10 0.90 o 1 6 4 42.88 42.92 1.90 o 2 6 4 1.02 1.05 1.56 o 3 6 4 0.04 0.08 2.15 o 4 6 4 2.04 0.99 3.53 o -4 7 4 8.74 6.66 7.53 o -3 7 4 30.77 29.24 3.41 o -2 7 4 13.66 13.76 2.01 o -1 7 4 141.41 133.25 3.46 o 0 7 4 427.77 437.99 7.51 o 1 7 4 174.65 169.43 3.81 o 2 7 4 488.33 484.66 7.59 o 3 7 4 23.79 27.43 3.24 o -3 8 4 22.05 17.37 3.27 o -2 8 4 136.19 144.33 4.19 o 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