#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/68/2216837.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_2216837_Fobs loop_ _publ_author_name 'Chen, Qun' 'Xie, Yingmei' 'Li, Chao' 'He, Mingyang' 'Chen, Shengchun' _publ_section_title ; 2,3,5,6-Tetrachlorobenzene-1,4-dicarboxylic acid ; _journal_coeditor_code XU2352 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4549 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.668 _cell_angle_gamma 90.000 _cell_length_a 5.9852 _cell_length_b 7.0349 _cell_length_c 12.7012 _exptl_crystal_F_000 288.00 _reflns_d_resolution_high 0.7675 _[local]_cod_data_source_file xu2352Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CQCl4_0m in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 111.98 _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+1/2, -z+1/2' '-x, -y, -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 2311.90 2365.19 35.97 o 4 0 0 184.40 211.00 3.43 o 6 0 0 408.45 408.44 12.04 o 1 1 0 371.87 419.94 4.96 o 2 1 0 374.68 368.17 4.37 o 3 1 0 297.89 332.32 3.67 o 4 1 0 98.52 94.63 1.33 o 5 1 0 46.75 47.42 1.15 o 6 1 0 28.16 26.37 0.89 o 7 1 0 42.49 42.14 2.21 o 0 2 0 81.88 88.74 1.52 o 1 2 0 790.06 797.91 8.56 o 2 2 0 204.13 194.56 2.19 o 3 2 0 67.42 75.91 0.96 o 4 2 0 397.13 385.67 5.36 o 5 2 0 7.96 8.17 0.47 o 6 2 0 0.21 0.12 0.25 o 7 2 0 47.93 45.52 2.58 o 1 3 0 326.16 352.47 3.86 o 2 3 0 1117.92 1149.50 12.33 o 3 3 0 2.40 2.96 0.19 o 4 3 0 322.99 325.70 4.61 o 5 3 0 110.10 113.01 2.24 o 6 3 0 51.21 48.88 1.85 o 7 3 0 3.02 1.45 0.89 o 0 4 0 3443.22 3374.94 62.97 o 1 4 0 321.76 335.92 3.73 o 2 4 0 98.59 101.43 1.40 o 3 4 0 206.77 204.21 3.38 o 4 4 0 57.28 56.66 1.31 o 5 4 0 234.51 236.74 4.14 o 6 4 0 149.43 146.58 3.60 o 1 5 0 19.51 20.27 0.56 o 2 5 0 643.80 642.78 8.63 o 3 5 0 0.03 -0.19 0.19 o 4 5 0 1.37 1.25 0.29 o 5 5 0 73.25 71.53 1.66 o 6 5 0 10.24 8.43 0.72 o 0 6 0 300.65 301.36 6.00 o 1 6 0 1779.97 1774.36 26.60 o 2 6 0 42.92 39.96 1.26 o 3 6 0 46.93 44.29 1.13 o 4 6 0 4.40 4.27 0.71 o 5 6 0 0.01 -0.10 0.29 o 1 7 0 2.36 2.21 0.40 o 2 7 0 32.00 31.55 0.95 o 3 7 0 0.72 0.56 0.35 o 4 7 0 99.53 107.05 2.86 o 0 8 0 77.16 83.47 3.18 o 1 8 0 0.19 1.06 0.37 o 2 8 0 22.48 21.87 0.84 o 3 8 0 59.66 63.70 3.30 o 1 9 0 42.67 45.88 1.63 o -7 0 1 15.74 15.00 1.37 o -5 0 1 44.21 43.67 1.26 o -3 0 1 84.05 73.50 1.62 o -1 0 1 31.54 18.55 0.74 o 1 0 1 722.69 755.44 14.31 o 3 0 1 822.91 855.65 13.01 o 5 0 1 485.84 470.85 9.29 o 7 0 1 40.11 40.32 2.25 o -7 1 1 28.01 31.20 1.36 o -6 1 1 50.66 50.78 1.29 o -5 1 1 0.01 0.66 0.97 o -4 1 1 253.01 238.75 2.73 o -3 1 1 2418.80 2485.90 31.91 o -2 1 1 2396.09 2323.40 36.12 o -1 1 1 879.17 921.54 12.24 o 0 1 1 993.32 1168.07 55.20 o 1 1 1 6308.02 5619.16 90.65 o 2 1 1 339.13 354.27 4.26 o 3 1 1 953.60 992.33 11.75 o 4 1 1 4.72 6.97 0.31 o 5 1 1 76.80 77.06 1.64 o 6 1 1 2.54 3.46 0.39 o 7 1 1 28.39 32.35 1.41 o -7 2 1 4.49 6.13 1.03 o -6 2 1 24.41 22.54 0.91 o -5 2 1 878.68 830.50 12.89 o -4 2 1 85.18 85.38 1.64 o -3 2 1 594.09 570.88 6.83 o -2 2 1 944.11 1022.82 12.01 o -1 2 1 27.97 26.95 0.43 o 0 2 1 482.77 528.30 5.69 o 1 2 1 12538.58 11414.38 136.92 o 2 2 1 1.24 4.15 0.26 o 3 2 1 2544.27 2504.83 26.70 o 4 2 1 94.57 91.80 3.14 o 5 2 1 79.54 81.87 1.75 o 6 2 1 48.57 48.67 1.30 o 7 2 1 36.36 40.13 1.64 o -7 3 1 226.54 235.54 5.35 o -6 3 1 49.61 43.08 1.50 o -5 3 1 72.25 79.94 1.68 o -4 3 1 30.34 32.63 0.74 o -3 3 1 96.37 99.88 1.39 o -2 3 1 418.84 455.78 5.47 o -1 3 1 800.03 824.35 9.67 o 0 3 1 50.52 35.87 0.54 o 1 3 1 235.60 218.42 2.67 o 2 3 1 39.86 39.58 0.57 o 3 3 1 294.45 279.99 4.70 o 4 3 1 9.73 8.32 0.38 o 5 3 1 22.07 22.25 0.81 o 6 3 1 3.71 4.58 0.56 o 7 3 1 12.03 11.24 0.97 o -6 4 1 37.81 33.15 1.61 o -5 4 1 33.59 33.66 1.00 o -4 4 1 361.11 371.93 6.10 o -3 4 1 0.91 2.06 0.27 o -2 4 1 39.66 38.24 1.05 o -1 4 1 281.27 289.97 3.55 o 0 4 1 574.06 567.52 7.54 o 1 4 1 529.97 566.61 6.75 o 2 4 1 2164.84 2195.05 25.86 o 3 4 1 123.32 115.60 2.14 o 4 4 1 36.90 32.87 0.92 o 5 4 1 105.70 104.90 2.69 o 6 4 1 3.85 3.52 0.51 o -6 5 1 0.03 -0.29 0.31 o -5 5 1 8.46 6.74 0.62 o -4 5 1 120.72 122.73 3.21 o -3 5 1 612.19 604.77 9.38 o -2 5 1 111.37 113.04 1.79 o -1 5 1 91.32 96.60 1.36 o 0 5 1 484.56 481.73 5.81 o 1 5 1 111.22 114.98 1.58 o 2 5 1 209.60 207.82 3.01 o 3 5 1 76.12 75.53 1.58 o 4 5 1 70.21 65.45 1.50 o 5 5 1 0.77 0.47 0.43 o 6 5 1 9.55 9.20 0.85 o -5 6 1 114.01 114.29 2.39 o -4 6 1 29.04 27.76 0.92 o -3 6 1 4.01 4.30 0.48 o -2 6 1 57.00 54.44 1.27 o -1 6 1 179.92 176.42 3.09 o 0 6 1 52.49 54.35 1.04 o 1 6 1 373.82 381.68 6.10 o 2 6 1 329.85 324.21 5.27 o 3 6 1 43.95 45.62 2.12 o 4 6 1 119.76 125.50 2.50 o 5 6 1 102.39 107.82 2.30 o -5 7 1 27.78 25.53 1.40 o -4 7 1 167.80 164.51 3.93 o -3 7 1 3.34 3.78 0.77 o -2 7 1 93.90 91.31 1.91 o -1 7 1 243.06 240.37 4.11 o 0 7 1 394.04 397.66 7.82 o 1 7 1 18.92 20.32 0.92 o 2 7 1 3.66 3.14 0.35 o 3 7 1 111.08 109.12 2.80 o 4 7 1 109.62 106.06 2.82 o -3 8 1 110.38 111.94 2.96 o -2 8 1 9.57 7.47 0.53 o -1 8 1 26.02 26.13 1.10 o 0 8 1 60.42 64.99 1.91 o 1 8 1 79.42 77.57 2.16 o 2 8 1 271.53 282.12 6.03 o 3 8 1 38.92 37.42 1.47 o -1 9 1 1.37 1.59 0.46 o 0 9 1 28.17 31.91 1.33 o 1 9 1 39.03 38.81 1.75 o -6 0 2 84.59 80.01 3.10 o -4 0 2 1068.34 1070.72 16.32 o -2 0 2 11233.98 10630.27 683.15 o 0 0 2 82.15 87.64 1.43 o 2 0 2 837.67 860.22 16.72 o 4 0 2 3113.84 3140.03 58.94 o 6 0 2 20.80 19.44 1.46 o -7 1 2 76.46 78.14 2.31 o -6 1 2 137.66 134.62 2.61 o -5 1 2 241.44 249.68 3.63 o -4 1 2 545.92 530.09 6.36 o -3 1 2 5.71 2.33 0.24 o -2 1 2 312.79 311.08 3.42 o -1 1 2 1421.47 1422.62 17.61 o 0 1 2 650.16 674.45 7.98 o 1 1 2 4924.96 5228.72 173.25 o 2 1 2 1017.20 1002.91 11.85 o 3 1 2 8.29 10.69 0.59 o 4 1 2 145.72 155.01 2.35 o 5 1 2 31.38 31.08 0.90 o 6 1 2 160.52 158.16 3.03 o 7 1 2 0.12 -0.20 0.43 o -7 2 2 59.83 57.33 2.75 o -6 2 2 156.38 166.28 3.83 o -5 2 2 17.56 16.87 0.64 o -4 2 2 157.87 160.55 2.41 o -3 2 2 395.74 388.62 5.33 o -2 2 2 680.74 784.72 9.26 o -1 2 2 1072.52 1087.91 12.70 o 0 2 2 1966.42 1925.94 28.15 o 1 2 2 854.46 949.46 10.16 o 2 2 2 246.08 242.60 2.95 o 3 2 2 84.19 72.42 1.05 o 4 2 2 31.54 30.21 0.69 o 5 2 2 35.61 32.57 0.96 o 6 2 2 72.01 76.77 1.78 o 7 2 2 1.21 0.73 0.53 o -7 3 2 61.30 61.95 1.98 o -6 3 2 84.94 78.21 2.20 o -5 3 2 88.69 55.35 2.14 o -4 3 2 7.24 4.54 0.25 o -3 3 2 24.21 18.81 0.43 o -2 3 2 1513.36 1559.50 18.28 o -1 3 2 2066.52 2173.69 35.10 o 0 3 2 1642.59 1732.50 18.52 o 1 3 2 74.78 81.31 1.00 o 2 3 2 1219.37 1310.23 14.02 o 3 3 2 651.34 619.79 21.67 o 4 3 2 4.87 5.70 0.32 o 5 3 2 19.50 18.60 0.73 o 6 3 2 146.20 144.28 3.52 o 7 3 2 16.15 14.43 0.95 o -7 4 2 28.89 29.57 1.36 o -6 4 2 104.17 100.94 2.70 o -5 4 2 0.01 -0.25 0.48 o -4 4 2 395.29 372.39 6.11 o -3 4 2 8.28 7.93 0.36 o -2 4 2 1246.22 1234.88 16.20 o -1 4 2 526.66 533.90 6.37 o 0 4 2 111.09 119.39 1.43 o 1 4 2 564.22 537.63 5.87 o 2 4 2 432.82 436.57 5.30 o 3 4 2 274.85 271.99 3.90 o 4 4 2 283.61 281.17 5.89 o 5 4 2 36.11 40.68 1.42 o 6 4 2 7.70 8.73 0.71 o -6 5 2 57.52 59.48 2.38 o -5 5 2 79.13 74.19 2.08 o -4 5 2 442.86 448.82 7.32 o -3 5 2 50.76 48.29 0.98 o -2 5 2 11.44 11.84 0.42 o -1 5 2 1.31 1.36 0.17 o 0 5 2 262.21 275.49 3.44 o 1 5 2 236.67 238.30 3.37 o 2 5 2 829.43 852.13 11.32 o 3 5 2 0.44 0.49 0.21 o 4 5 2 72.33 73.87 1.64 o 5 5 2 90.41 92.39 2.51 o 6 5 2 44.16 50.02 1.78 o -5 6 2 1.93 2.43 0.49 o -4 6 2 43.68 42.82 1.20 o -3 6 2 458.44 463.62 6.45 o -2 6 2 214.65 215.84 3.20 o -1 6 2 162.01 157.69 2.81 o 0 6 2 0.26 0.29 0.20 o 1 6 2 80.32 75.18 1.55 o 2 6 2 42.85 44.09 1.09 o 3 6 2 256.58 262.92 7.70 o 4 6 2 113.96 116.10 3.31 o 5 6 2 153.05 152.56 3.73 o -5 7 2 64.65 61.83 2.03 o -4 7 2 49.53 43.49 2.22 o -3 7 2 0.23 0.97 1.24 o -2 7 2 49.92 50.30 1.28 o -1 7 2 0.16 0.05 0.25 o 0 7 2 361.82 362.47 7.19 o 1 7 2 57.53 56.74 1.65 o 2 7 2 5.61 5.96 0.68 o 3 7 2 32.98 35.02 1.34 o 4 7 2 3.94 5.58 0.64 o -3 8 2 58.45 59.18 2.76 o -2 8 2 0.58 0.28 0.31 o -1 8 2 8.54 9.78 0.71 o 0 8 2 158.34 153.08 3.55 o 1 8 2 156.32 157.99 3.63 o 2 8 2 2.03 1.90 0.46 o 3 8 2 1.32 1.43 0.70 o -1 9 2 91.60 91.40 2.54 o 0 9 2 34.21 37.26 1.44 o -7 0 3 95.33 100.90 3.88 o -5 0 3 432.95 442.60 8.59 o -3 0 3 118.14 128.40 2.69 o -1 0 3 4334.85 3859.05 219.41 o 1 0 3 2422.73 1965.49 253.63 o 3 0 3 802.26 774.45 14.75 o 5 0 3 32.97 32.61 1.10 o 7 0 3 0.78 0.67 0.73 o -7 1 3 28.74 27.80 1.24 o -6 1 3 327.66 322.73 6.81 o -5 1 3 295.46 299.63 4.29 o -4 1 3 779.88 783.57 10.34 o -3 1 3 516.12 521.51 5.70 o -2 1 3 199.80 204.73 2.31 o -1 1 3 30.74 21.71 0.37 o 0 1 3 108.71 124.00 1.40 o 1 1 3 4201.38 4195.89 45.00 o 2 1 3 1460.09 1489.50 17.56 o 3 1 3 57.21 53.16 0.81 o 4 1 3 66.80 71.77 1.26 o 5 1 3 57.48 53.36 1.30 o 6 1 3 0.93 0.99 0.47 o 7 1 3 75.92 80.20 2.50 o -7 2 3 1.93 0.82 0.63 o -6 2 3 12.22 11.85 0.64 o -5 2 3 67.37 66.29 1.25 o -4 2 3 0.11 0.29 0.30 o -3 2 3 289.91 337.30 3.76 o -2 2 3 167.20 184.15 2.30 o -1 2 3 4901.46 4980.45 69.41 o 1 2 3 1027.64 1051.79 11.26 o 2 2 3 1811.43 1893.37 25.21 o 3 2 3 36.58 37.91 0.65 o 4 2 3 209.75 212.89 3.71 o 5 2 3 440.74 441.80 7.31 o 6 2 3 4.41 2.83 0.39 o 7 2 3 52.58 56.67 2.88 o -7 3 3 14.64 12.08 0.85 o -6 3 3 0.26 0.45 0.35 o -5 3 3 25.58 19.64 1.07 o -4 3 3 705.45 701.00 9.40 o -3 3 3 2529.24 2526.73 29.52 o -2 3 3 196.94 163.17 1.88 o -1 3 3 494.25 515.21 6.81 o 0 3 3 186.54 204.51 2.85 o 1 3 3 82.75 104.55 1.26 o 2 3 3 788.02 827.41 8.94 o 3 3 3 501.48 495.27 6.78 o 4 3 3 2.05 2.49 0.29 o 5 3 3 1.49 2.10 0.32 o 6 3 3 16.10 16.62 0.75 o -7 4 3 77.44 81.55 2.45 o -6 4 3 18.16 15.95 0.74 o -5 4 3 6.26 9.15 0.55 o -4 4 3 0.29 0.75 0.34 o -3 4 3 5.72 6.14 0.32 o -2 4 3 244.41 241.87 3.43 o -1 4 3 2031.01 2115.01 27.34 o 0 4 3 846.36 873.78 9.43 o 1 4 3 205.09 211.63 2.43 o 2 4 3 15.02 17.85 0.38 o 3 4 3 753.71 749.44 10.15 o 4 4 3 14.45 15.74 0.55 o 5 4 3 105.37 104.32 2.70 o 6 4 3 121.27 128.75 3.44 o -6 5 3 49.49 48.16 1.49 o -5 5 3 293.92 285.52 4.97 o -4 5 3 1.09 0.77 0.29 o -3 5 3 0.31 0.20 0.17 o -2 5 3 150.79 148.99 2.28 o -1 5 3 51.58 46.58 0.90 o 0 5 3 81.30 84.52 1.45 o 1 5 3 647.56 643.17 7.70 o 2 5 3 157.96 148.50 2.25 o 3 5 3 35.46 33.32 0.92 o 4 5 3 83.69 78.94 2.40 o 5 5 3 0.23 0.26 0.34 o 6 5 3 7.92 7.39 0.73 o -5 6 3 8.63 8.68 0.58 o -4 6 3 62.61 62.11 1.52 o -3 6 3 2.03 2.99 0.30 o -2 6 3 142.60 132.07 2.47 o -1 6 3 340.19 328.68 5.34 o 0 6 3 56.06 56.12 1.08 o 1 6 3 0.91 0.57 0.22 o 2 6 3 381.00 375.79 7.50 o 3 6 3 5.23 5.62 0.56 o 4 6 3 38.11 36.34 1.36 o 5 6 3 68.43 72.53 2.19 o -5 7 3 32.18 31.01 1.33 o -4 7 3 4.11 3.62 0.64 o -3 7 3 250.41 252.23 5.62 o -2 7 3 5.10 5.59 0.44 o -1 7 3 0.94 0.53 0.27 o 0 7 3 133.05 131.66 3.04 o 1 7 3 1.01 0.35 0.25 o 2 7 3 67.44 60.21 1.79 o 3 7 3 146.79 149.35 3.57 o 4 7 3 27.76 29.20 1.64 o -3 8 3 8.72 8.32 1.20 o -2 8 3 100.86 105.68 2.24 o -1 8 3 96.65 99.06 2.57 o 0 8 3 40.75 47.49 1.58 o 1 8 3 78.12 74.56 3.41 o 2 8 3 0.27 0.10 0.33 o 3 8 3 48.75 48.47 1.71 o 0 9 3 2.12 1.21 0.46 o -6 0 4 0.13 -0.09 0.37 o -4 0 4 155.90 149.34 3.18 o -2 0 4 119.33 135.46 2.23 o 0 0 4 1608.03 1623.45 30.11 o 2 0 4 2527.87 2558.66 47.74 o 4 0 4 4.19 5.26 0.42 o 6 0 4 56.38 60.59 2.80 o -7 1 4 18.31 21.18 1.06 o -6 1 4 2.67 2.42 0.51 o -5 1 4 330.83 331.48 4.18 o -4 1 4 333.18 332.49 4.56 o -3 1 4 1536.42 1593.74 17.05 o -2 1 4 2701.07 2713.98 29.13 o -1 1 4 3760.39 3457.84 51.37 o 0 1 4 2315.88 2079.02 82.71 o 1 1 4 437.29 442.48 4.82 o 2 1 4 396.56 384.34 4.66 o 3 1 4 32.02 28.07 0.53 o 4 1 4 0.06 0.11 0.15 o 5 1 4 38.10 37.71 1.06 o 6 1 4 32.53 32.84 1.06 o 7 1 4 3.15 2.28 0.58 o -7 2 4 15.60 15.24 1.40 o -6 2 4 569.02 564.98 16.45 o -5 2 4 3.14 3.85 0.63 o -4 2 4 40.36 45.16 0.79 o -3 2 4 53.26 60.40 0.82 o -2 2 4 820.09 827.62 8.92 o -1 2 4 0.11 -0.07 0.07 o 0 2 4 3001.08 3092.25 33.26 o 1 2 4 94.86 133.76 1.57 o 2 2 4 82.16 96.85 1.19 o 3 2 4 87.76 92.00 1.31 o 4 2 4 912.34 896.75 14.15 o 5 2 4 85.04 88.91 1.92 o 6 2 4 2.44 3.38 0.42 o -7 3 4 3.02 2.76 0.54 o -6 3 4 11.42 13.89 1.39 o -5 3 4 121.22 122.61 2.39 o -4 3 4 688.21 664.48 8.94 o -3 3 4 431.82 435.38 5.94 o -2 3 4 36.72 33.32 0.49 o -1 3 4 3.49 1.71 0.15 o 0 3 4 56.41 67.17 0.95 o 1 3 4 39.72 37.62 0.68 o 2 3 4 1789.97 1822.06 21.22 o 3 3 4 936.90 935.63 11.18 o 4 3 4 419.28 408.27 6.74 o 5 3 4 11.01 11.62 0.61 o 6 3 4 26.48 26.25 1.22 o -6 4 4 93.05 89.53 2.01 o -5 4 4 91.18 86.22 1.88 o -4 4 4 0.27 0.81 0.20 o -3 4 4 119.17 115.10 1.85 o -2 4 4 6.98 5.90 0.29 o -1 4 4 16.12 21.63 0.51 o 0 4 4 229.78 208.24 2.64 o 1 4 4 26.70 26.01 0.50 o 2 4 4 105.74 97.68 1.40 o 3 4 4 351.20 361.89 5.11 o 4 4 4 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