#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/46/2214648.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_2214648_Fobs loop_ _publ_author_name 'Chang, Jian-Guo' 'Liu, Xiao-Hong' _publ_section_title ; (E,E)-4,4',6,6'-Tetrachloro-2,2'-(1,1'-azinodiethylene)diphenol ; _journal_coeditor_code FL2144 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3382 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 65.894 _cell_angle_beta 80.961 _cell_angle_gamma 74.821 _cell_length_a 7.8251 _cell_length_b 8.0294 _cell_length_c 8.3899 _exptl_crystal_F_000 222.00 _reflns_d_resolution_high 0.8411 _[local]_cod_data_source_file fl2144Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 070606b in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 130.97 _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' 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 1084.53 1056.57 10.50 o 2 0 0 76.84 75.13 1.15 o 3 0 0 618.87 618.25 5.95 o 4 0 0 72.91 78.42 0.96 o 5 0 0 176.74 171.45 1.81 o 6 0 0 9.65 10.56 0.48 o 7 0 0 36.68 39.90 1.31 o 8 0 0 89.86 89.62 2.20 o -8 1 0 4.24 2.41 0.46 o -7 1 0 139.25 138.32 2.74 o -6 1 0 59.87 59.20 1.54 o -5 1 0 18.69 18.15 0.39 o -4 1 0 7.72 12.44 0.42 o -3 1 0 185.27 193.67 1.83 o -2 1 0 968.40 953.30 8.93 o -1 1 0 2.30 2.61 0.11 o 0 1 0 1252.64 1199.36 26.00 o 1 1 0 533.01 564.64 5.35 o 2 1 0 459.61 466.94 5.53 o 3 1 0 372.21 377.37 3.95 o 4 1 0 49.78 55.65 0.77 o 5 1 0 0.02 0.56 0.43 o 6 1 0 806.07 798.47 9.07 o 7 1 0 414.08 407.41 5.66 o 8 1 0 9.44 8.57 0.70 o 9 1 0 22.80 23.44 2.09 o -8 2 0 1.32 1.27 0.41 o -7 2 0 20.05 18.60 1.65 o -6 2 0 100.74 98.76 2.15 o -5 2 0 2.71 2.72 0.27 o -4 2 0 26.31 24.06 0.43 o -3 2 0 106.36 110.08 1.08 o -2 2 0 132.59 130.17 1.31 o -1 2 0 948.28 924.27 10.62 o 0 2 0 283.01 313.00 3.13 o 1 2 0 89.58 96.38 1.37 o 2 2 0 1860.41 1833.89 30.21 o 3 2 0 856.35 953.22 7.70 o 4 2 0 1137.28 1178.93 9.52 o 5 2 0 2.36 2.32 0.20 o 6 2 0 2.16 2.49 0.36 o 7 2 0 0.08 0.18 0.17 o 8 2 0 0.89 1.52 0.48 o 9 2 0 3.07 2.69 0.49 o -7 3 0 67.17 66.55 2.05 o -6 3 0 13.34 13.45 0.80 o -5 3 0 24.21 26.66 0.64 o -4 3 0 1.95 2.18 0.27 o -3 3 0 278.78 263.14 2.23 o -2 3 0 186.73 188.16 1.65 o -1 3 0 172.37 167.39 2.72 o 0 3 0 265.05 254.68 2.34 o 1 3 0 130.47 141.62 1.69 o 2 3 0 157.36 165.72 1.46 o 3 3 0 286.58 330.73 3.01 o 4 3 0 5.31 4.42 0.22 o 5 3 0 734.92 741.51 5.59 o 6 3 0 0.13 0.03 0.14 o 7 3 0 5.36 5.23 0.43 o 8 3 0 71.97 71.61 1.50 o 9 3 0 0.01 0.03 0.27 o -7 4 0 10.44 12.26 0.93 o -6 4 0 0.40 0.22 0.32 o -5 4 0 26.70 26.56 0.69 o -4 4 0 84.56 85.65 1.31 o -3 4 0 13.52 12.38 0.42 o -2 4 0 330.66 328.15 3.78 o -1 4 0 509.10 516.53 4.42 o 0 4 0 136.46 162.50 1.69 o 1 4 0 86.06 95.11 1.03 o 2 4 0 0.01 0.39 0.18 o 3 4 0 526.98 520.58 4.04 o 4 4 0 20.95 23.86 0.53 o 5 4 0 69.81 67.82 0.93 o 6 4 0 374.34 357.71 4.13 o 7 4 0 0.03 0.16 0.19 o 8 4 0 11.48 12.74 0.65 o -6 5 0 0.00 -0.03 0.30 o -5 5 0 10.63 10.63 0.51 o -4 5 0 715.11 719.42 6.34 o -3 5 0 117.42 113.83 1.53 o -2 5 0 13.98 14.65 0.47 o -1 5 0 258.57 247.40 2.23 o 0 5 0 5.35 3.62 0.22 o 1 5 0 114.60 112.54 1.38 o 2 5 0 1.85 2.47 0.56 o 3 5 0 89.47 86.90 1.07 o 4 5 0 300.10 295.92 2.63 o 5 5 0 21.80 20.26 0.51 o 6 5 0 2.43 2.77 0.41 o 7 5 0 235.99 225.95 3.09 o 8 5 0 0.03 0.48 0.24 o -5 6 0 1.03 1.35 0.33 o -4 6 0 25.41 26.31 0.76 o -3 6 0 23.71 24.70 0.70 o -2 6 0 41.91 42.37 0.88 o -1 6 0 1.86 1.30 0.37 o 0 6 0 9.67 11.10 0.38 o 1 6 0 24.67 26.75 0.76 o 2 6 0 550.05 524.17 6.61 o 3 6 0 801.61 770.79 6.02 o 4 6 0 10.83 12.00 0.45 o 5 6 0 93.66 92.05 1.34 o 6 6 0 5.23 6.92 0.38 o 7 6 0 33.38 30.79 0.97 o -3 7 0 1.18 0.61 0.36 o -2 7 0 61.78 66.22 1.23 o -1 7 0 2.45 2.29 0.29 o 0 7 0 59.42 58.61 1.19 o 1 7 0 21.20 21.68 0.56 o 2 7 0 10.08 9.13 0.40 o 3 7 0 0.61 0.69 0.19 o 4 7 0 22.55 22.26 0.79 o 5 7 0 0.01 -0.21 0.15 o 6 7 0 27.24 30.30 1.00 o -1 8 0 11.28 12.07 0.57 o 0 8 0 0.13 0.25 0.20 o 1 8 0 49.44 49.86 0.94 o 2 8 0 15.92 14.70 0.51 o 3 8 0 0.77 0.43 0.20 o 4 8 0 72.41 70.47 1.43 o 5 8 0 18.83 18.36 0.74 o -4 -8 1 29.51 32.67 0.81 o -3 -8 1 9.62 9.05 0.46 o -2 -8 1 0.14 0.40 0.20 o -1 -8 1 1.55 1.19 0.50 o 0 -8 1 28.57 29.21 1.49 o -6 -7 1 20.47 21.51 0.88 o -5 -7 1 27.70 28.04 0.72 o -4 -7 1 31.17 31.31 0.74 o -3 -7 1 60.36 60.21 1.03 o -2 -7 1 25.67 26.59 0.65 o -1 -7 1 3.42 3.74 0.30 o 0 -7 1 11.94 12.09 0.54 o 1 -7 1 91.01 90.32 1.49 o 2 -7 1 16.62 18.60 0.74 o 3 -7 1 0.24 -0.03 0.21 o -7 -6 1 6.87 5.82 0.53 o -6 -6 1 41.63 43.77 1.17 o -5 -6 1 65.98 64.38 1.19 o -4 -6 1 17.21 17.01 0.51 o -3 -6 1 29.79 30.16 0.76 o -2 -6 1 134.49 136.39 1.57 o -1 -6 1 102.39 101.40 1.42 o 0 -6 1 133.47 130.67 1.52 o 1 -6 1 3.26 3.09 0.30 o 2 -6 1 45.30 43.49 0.94 o 3 -6 1 8.03 7.86 0.46 o 4 -6 1 3.01 2.93 0.41 o -8 -5 1 55.56 60.42 1.48 o -7 -5 1 27.65 27.43 1.79 o -6 -5 1 13.02 8.37 0.53 o -5 -5 1 168.56 158.06 1.84 o -4 -5 1 24.87 24.64 0.56 o -3 -5 1 231.04 227.52 2.16 o -2 -5 1 218.58 221.41 2.09 o -1 -5 1 14.77 14.15 0.41 o 0 -5 1 103.37 100.18 1.19 o 1 -5 1 44.92 41.60 0.71 o 2 -5 1 16.22 15.52 0.52 o 3 -5 1 1.05 0.91 0.21 o 4 -5 1 6.14 6.80 0.43 o 5 -5 1 6.87 7.88 0.50 o -8 -4 1 38.78 39.11 1.14 o -7 -4 1 65.98 69.68 1.47 o -6 -4 1 0.46 0.59 0.26 o -5 -4 1 144.47 134.67 2.16 o -4 -4 1 20.11 21.70 0.48 o -3 -4 1 3.45 5.64 0.53 o -2 -4 1 533.76 536.68 4.89 o -1 -4 1 556.73 547.95 4.23 o 0 -4 1 37.40 34.27 0.66 o 1 -4 1 707.64 722.10 5.66 o 2 -4 1 220.86 217.08 2.27 o 3 -4 1 141.75 138.07 1.85 o 4 -4 1 0.75 0.65 0.19 o 5 -4 1 49.60 47.22 0.98 o 6 -4 1 42.08 43.69 1.14 o -8 -3 1 96.96 92.75 2.81 o -7 -3 1 9.40 8.60 0.93 o -6 -3 1 28.17 26.44 1.04 o -5 -3 1 39.94 35.76 1.15 o -4 -3 1 141.63 131.59 1.34 o -3 -3 1 86.96 113.16 1.17 o -2 -3 1 86.31 93.55 0.99 o -1 -3 1 573.38 557.13 4.19 o 0 -3 1 228.11 202.21 2.26 o 1 -3 1 555.11 558.59 5.52 o 2 -3 1 49.26 56.82 0.79 o 3 -3 1 53.40 49.92 0.83 o 4 -3 1 198.26 195.95 2.14 o 5 -3 1 74.80 76.56 1.20 o 6 -3 1 0.52 1.00 0.22 o 7 -3 1 33.32 35.74 2.65 o -8 -2 1 31.18 31.87 0.99 o -7 -2 1 302.95 287.47 3.61 o -6 -2 1 103.84 106.01 2.08 o -5 -2 1 9.10 10.23 0.50 o -4 -2 1 0.07 0.75 0.13 o -3 -2 1 1464.18 1536.51 12.21 o -2 -2 1 614.31 590.34 5.61 o -1 -2 1 175.40 172.52 1.93 o 0 -2 1 392.91 377.33 3.79 o 1 -2 1 898.62 895.07 8.48 o 2 -2 1 887.43 886.03 6.38 o 3 -2 1 5.87 8.43 0.62 o 4 -2 1 277.59 292.78 2.79 o 5 -2 1 105.26 99.48 1.32 o 6 -2 1 8.11 7.90 0.39 o 7 -2 1 0.70 1.26 0.37 o 8 -2 1 3.63 4.10 0.94 o -8 -1 1 1.15 1.10 0.34 o -7 -1 1 0.91 1.53 0.67 o -6 -1 1 461.72 450.45 4.93 o -5 -1 1 79.91 79.17 1.32 o -4 -1 1 813.82 787.54 6.51 o -3 -1 1 45.33 49.86 0.66 o -2 -1 1 508.50 503.41 6.32 o -1 -1 1 1316.01 1276.45 28.79 o 0 -1 1 315.24 319.58 3.13 o 1 -1 1 518.03 506.44 4.87 o 2 -1 1 348.25 350.97 4.32 o 3 -1 1 901.39 873.01 6.30 o 4 -1 1 904.37 935.47 6.79 o 5 -1 1 4.76 3.70 0.36 o 6 -1 1 90.63 85.48 1.21 o 7 -1 1 45.86 45.08 2.39 o 8 -1 1 14.14 16.03 0.94 o -8 0 1 16.51 19.17 0.97 o -7 0 1 80.32 82.95 2.94 o -6 0 1 148.37 143.75 2.10 o -5 0 1 38.65 39.00 0.86 o -4 0 1 426.16 427.98 3.73 o -3 0 1 466.25 449.84 6.70 o -2 0 1 526.12 511.39 6.19 o -1 0 1 369.45 369.89 3.69 o 0 0 1 23.34 24.55 0.35 o 1 0 1 214.32 210.78 2.90 o 2 0 1 626.86 640.34 6.09 o 3 0 1 8.62 8.22 0.26 o 4 0 1 465.29 442.94 3.40 o 5 0 1 180.91 182.81 1.74 o 6 0 1 6.48 6.80 0.40 o 7 0 1 117.23 117.15 2.40 o 8 0 1 29.74 27.89 1.38 o -8 1 1 8.21 8.59 0.77 o -7 1 1 24.69 24.40 1.06 o -6 1 1 61.54 58.14 2.01 o -5 1 1 273.82 276.41 3.22 o -4 1 1 20.19 18.89 0.41 o -3 1 1 1568.88 1654.23 13.06 o -2 1 1 4097.24 3769.53 34.76 o -1 1 1 1697.23 1636.64 15.13 o 0 1 1 4.35 4.99 0.15 o 1 1 1 349.07 373.11 3.59 o 2 1 1 1488.68 1440.04 13.31 o 3 1 1 72.58 73.36 0.99 o 4 1 1 6.63 5.49 0.23 o 5 1 1 372.85 370.64 2.98 o 6 1 1 98.60 93.44 1.09 o 7 1 1 211.93 216.83 3.54 o 8 1 1 0.06 -0.28 0.23 o 9 1 1 3.04 3.77 1.70 o -8 2 1 1.35 0.46 0.36 o -7 2 1 3.29 2.95 0.50 o -6 2 1 23.70 24.22 0.99 o -5 2 1 76.26 79.13 1.74 o -4 2 1 261.31 238.35 2.34 o -3 2 1 588.05 644.12 6.12 o -2 2 1 22.56 20.09 0.43 o -1 2 1 996.61 978.54 9.16 o 0 2 1 182.16 193.51 2.01 o 1 2 1 1363.31 1403.34 17.70 o 2 2 1 92.68 90.71 1.12 o 3 2 1 394.75 396.98 4.21 o 4 2 1 1836.22 1902.24 13.33 o 5 2 1 8.62 7.82 0.27 o 6 2 1 1.99 1.32 0.17 o 7 2 1 72.90 71.35 2.40 o 8 2 1 142.58 145.80 2.78 o 9 2 1 12.00 13.21 0.88 o -7 3 1 65.00 61.66 1.87 o -6 3 1 61.89 67.62 1.78 o -5 3 1 23.89 24.66 0.97 o -4 3 1 126.93 130.76 1.34 o -3 3 1 751.09 771.58 5.70 o -2 3 1 92.92 90.33 0.94 o -1 3 1 44.77 58.38 0.88 o 0 3 1 2881.46 2832.52 77.43 o 1 3 1 1004.16 1032.17 9.74 o 2 3 1 415.51 426.03 4.29 o 3 3 1 30.31 34.44 1.49 o 4 3 1 25.09 46.85 0.65 o 5 3 1 65.76 59.52 0.80 o 6 3 1 0.36 0.31 0.12 o 7 3 1 32.95 34.30 1.29 o 8 3 1 15.23 13.63 0.78 o 9 3 1 50.06 50.39 1.75 o -7 4 1 2.88 3.51 0.58 o -6 4 1 2.09 2.08 0.44 o -5 4 1 180.09 179.14 4.43 o -4 4 1 87.41 87.96 1.23 o -3 4 1 39.52 39.02 0.82 o -2 4 1 339.27 331.20 2.72 o -1 4 1 340.74 343.81 3.44 o 0 4 1 1135.07 1229.83 9.65 o 1 4 1 0.88 -0.06 0.08 o 2 4 1 456.63 458.44 3.89 o 3 4 1 1168.96 1202.18 8.63 o 4 4 1 5.16 6.72 0.26 o 5 4 1 14.75 15.58 0.41 o 6 4 1 224.95 214.81 2.07 o 7 4 1 0.22 1.30 0.34 o 8 4 1 23.55 25.79 0.86 o 9 4 1 20.34 20.47 1.00 o -6 5 1 7.05 5.76 0.67 o -5 5 1 38.87 39.04 3.24 o -4 5 1 22.28 24.86 0.66 o -3 5 1 83.78 84.54 1.24 o -2 5 1 16.75 15.65 0.41 o -1 5 1 0.34 0.30 0.11 o 0 5 1 149.99 141.50 2.40 o 1 5 1 305.86 296.58 2.79 o 2 5 1 0.13 -0.15 0.10 o 3 5 1 645.14 631.82 5.34 o 4 5 1 311.63 319.61 3.37 o 5 5 1 3.19 2.79 0.23 o 6 5 1 128.59 120.75 1.43 o 7 5 1 21.17 17.46 0.68 o 8 5 1 11.56 10.68 0.67 o -5 6 1 8.34 8.07 0.74 o -4 6 1 2.09 2.37 0.31 o -3 6 1 4.07 4.44 0.35 o -2 6 1 46.35 45.87 0.89 o -1 6 1 44.62 40.68 0.71 o 0 6 1 1.10 1.98 0.19 o 1 6 1 278.40 263.72 2.49 o 2 6 1 223.90 228.27 2.15 o 3 6 1 100.87 102.69 1.24 o 4 6 1 17.40 17.98 0.48 o 5 6 1 79.78 79.43 1.11 o 6 6 1 84.56 84.91 1.69 o 7 6 1 46.97 50.03 1.20 o 8 6 1 11.05 10.61 0.93 o -4 7 1 1.28 0.96 0.27 o -3 7 1 0.03 -0.24 0.18 o -2 7 1 0.12 0.25 0.18 o -1 7 1 6.21 7.15 0.40 o 0 7 1 365.99 338.86 3.03 o 1 7 1 20.26 18.10 0.53 o 2 7 1 0.04 0.39 0.16 o 3 7 1 108.01 106.70 1.48 o 4 7 1 116.66 113.08 1.42 o 5 7 1 16.73 15.04 0.49 o 6 7 1 24.06 22.81 0.71 o 7 7 1 16.45 16.59 0.74 o -2 8 1 10.87 11.34 0.85 o -1 8 1 4.68 4.65 0.39 o 0 8 1 0.16 1.10 0.24 o 1 8 1 47.50 44.33 0.95 o 2 8 1 25.27 24.18 0.63 o 3 8 1 0.02 -0.08 0.15 o 4 8 1 14.22 14.74 0.51 o 5 8 1 23.35 24.90 0.69 o 6 8 1 50.31 50.50 1.00 o 2 9 1 87.24 90.41 1.74 o 3 9 1 15.32 17.29 0.59 o -5 -7 2 18.01 22.64 0.91 o -4 -7 2 0.20 0.07 0.18 o -3 -7 2 1.76 1.71 0.30 o -2 -7 2 0.18 0.39 0.18 o -1 -7 2 21.37 19.92 0.67 o 0 -7 2 1.41 1.24 0.25 o 1 -7 2 14.19 16.85 0.67 o 2 -7 2 2.18 2.08 0.43 o -6 -6 2 50.85 47.94 1.30 o -5 -6 2 4.89 5.71 0.65 o -4 -6 2 28.61 28.25 0.69 o -3 -6 2 3.10 3.13 0.29 o -2 -6 2 469.48 450.92 7.31 o -1 -6 2 199.19 197.89 2.09 o 0 -6 2 1.90 2.74 0.37 o 1 -6 2 7.56 8.13 0.45 o 2 -6 2 0.00 -0.12 0.19 o 3 -6 2 5.45 4.90 0.42 o 4 -6 2 5.76 7.61 0.52 o -7 -5 2 0.67 0.82 0.30 o -6 -5 2 148.44 143.61 2.63 o -5 -5 2 0.02 -0.10 0.20 o -4 -5 2 0.93 0.87 0.21 o -3 -5 2 220.91 213.42 2.12 o -2 -5 2 50.06 47.39 0.97 o -1 -5 2 10.37 10.18 0.38 o 0 -5 2 133.69 127.88 1.46 o 1 -5 2 5.36 5.56 0.36 o 2 -5 2 23.98 22.97 0.66 o 3 -5 2 3.99 4.15 0.36 o 4 -5 2 37.17 37.80 1.48 o 5 -5 2 189.29 197.40 2.53 o -8 -4 2 16.88 18.38 0.82 o -7 -4 2 22.40 22.87 0.85 o -6 -4 2 4.56 4.28 0.52 o -5 -4 2 346.44 347.17 4.11 o -4 -4 2 23.05 23.69 0.53 o -3 -4 2 0.31 0.58 0.14 o -2 -4 2 242.71 235.89 2.16 o -1 -4 2 3.17 3.59 0.23 o 0 -4 2 2.24 3.07 0.34 o 1 -4 2 95.45 98.73 1.15 o 2 -4 2 53.56 51.42 0.92 o 3 -4 2 152.28 162.10 1.96 o 4 -4 2 3.59 3.11 0.31 o 5 -4 2 40.09 41.16 0.95 o 6 -4 2 8.93 9.74 0.54 o -8 -3 2 0.50 -0.02 0.24 o -7 -3 2 53.79 53.49 1.29 o -6 -3 2 4.01 3.34 0.36 o -5 -3 2 0.04 0.04 0.14 o -4 -3 2 495.79 500.58 3.97 o -3 -3 2 61.69 60.76 0.80 o -2 -3 2 268.42 287.13 2.74 o -1 -3 2 250.33 245.40 2.25 o 0 -3 2 30.85 28.59 0.50 o 1 -3 2 121.57 112.56 1.73 o 2 -3 2 0.50 0.32 0.19 o 3 -3 2 127.84 122.56 1.53 o 4 -3 2 38.48 38.76 0.81 o 5 -3 2 0.98 1.55 0.60 o 6 -3 2 1.64 2.23 0.30 o 7 -3 2 0.56 0.61 0.33 o -8 -2 2 3.73 3.80 0.44 o -7 -2 2 1.04 1.33 0.28 o -6 -2 2 4.19 4.41 0.39 o -5 -2 2 19.74 18.81 0.63 o -4 -2 2 5.69 6.98 0.29 o -3 -2 2 1298.80 1321.70 10.65 o -2 -2 2 406.77 440.22 3.82 o -1 -2 2 279.65 254.51 2.35 o 0 -2 2 1.48 2.13 0.14 o 1 -2 2 48.12 50.21 0.62 o 2 -2 2 178.19 171.29 1.63 o 3 -2 2 120.67 117.04 1.39 o 4 -2 2 5.22 4.87 0.29 o 5 -2 2 41.69 39.69 0.80 o 6 -2 2 0.08 -0.18 0.16 o 7 -2 2 24.12 26.56 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