#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/84/2018453.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_2018453_Fobs loop_ _publ_author_name 'Landre, I. M. R.' 'Martins, F. T.' 'Ellena, J. A.' 'Dos Santos, M. H.' 'Doriguetto, A. C.' _publ_section_title ; Pseudopolymorphism in hydroxybenzophenones: the dihydrate of 2,2',4,4'-tetrahydroxybenzophenone ; _journal_coeditor_code FA3271 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o156 _journal_page_last o159 _journal_volume 68 _journal_year 2012 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.628 _cell_angle_gamma 90.000 _cell_length_a 15.1394 _cell_length_b 7.7629 _cell_length_c 11.0690 _exptl_crystal_F_000 592.00 _reflns_d_resolution_high 0.8095 _[local]_cod_data_source_file fa3271Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2244bzf in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 79.19 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 3259.25 2998.17 80.81 o 8 0 0 133.53 117.55 2.68 o 10 0 0 73.86 86.59 2.50 o 12 0 0 7.12 5.86 1.51 o 14 0 0 37.74 31.65 2.29 o 16 0 0 6.83 7.87 2.30 o 18 0 0 41.08 33.76 3.21 o 3 1 0 842.09 709.86 9.31 o 5 1 0 0.35 7.34 0.87 o 7 1 0 190.67 183.68 2.77 o 9 1 0 1.72 -0.81 0.64 o 11 1 0 199.75 204.72 3.69 o 13 1 0 63.01 67.44 1.88 o 15 1 0 0.29 0.68 1.46 o 17 1 0 82.69 85.56 3.84 o 2 2 0 44.99 32.57 2.39 o 4 2 0 37.90 48.14 1.75 o 6 2 0 6.05 6.09 0.62 o 8 2 0 749.43 761.58 10.20 o 10 2 0 318.22 329.33 4.92 o 12 2 0 55.88 58.56 1.96 o 14 2 0 541.93 579.03 8.55 o 16 2 0 165.84 182.61 4.62 o 1 3 0 141.66 142.95 7.45 o 3 3 0 386.53 324.97 12.17 o 5 3 0 10.02 11.82 1.17 o 7 3 0 915.15 888.02 21.22 o 9 3 0 40.74 39.93 1.58 o 11 3 0 76.47 86.27 2.08 o 13 3 0 16.25 13.70 1.25 o 15 3 0 18.04 19.64 1.55 o 17 3 0 149.31 147.70 5.85 o 2 4 0 26.78 30.83 4.64 o 4 4 0 3.34 0.37 1.07 o 6 4 0 0.77 -2.06 1.38 o 8 4 0 60.33 55.52 2.29 o 10 4 0 7.54 8.61 1.36 o 12 4 0 26.93 30.32 1.86 o 14 4 0 109.44 117.49 3.56 o 16 4 0 3.73 5.46 2.04 o 1 5 0 972.89 1127.87 48.76 o 3 5 0 461.58 457.47 21.42 o 5 5 0 784.54 791.88 14.55 o 7 5 0 112.48 115.10 4.74 o 9 5 0 1804.10 1949.78 35.74 o 11 5 0 39.07 34.68 2.14 o 13 5 0 3.42 1.66 1.69 o 15 5 0 143.37 148.11 5.87 o 0 6 0 1866.88 1947.20 131.96 o 2 6 0 105.86 93.45 3.57 o 4 6 0 155.48 170.53 6.21 o 6 6 0 15.05 12.47 3.01 o 8 6 0 452.45 484.10 11.19 o 10 6 0 558.33 591.60 12.59 o 12 6 0 0.05 0.61 1.90 o 14 6 0 187.04 180.87 12.79 o 1 7 0 20.11 13.11 2.15 o 3 7 0 132.54 127.56 5.02 o 5 7 0 29.79 20.77 2.15 o 7 7 0 177.47 181.05 6.87 o 9 7 0 344.96 356.55 11.42 o 11 7 0 22.58 21.38 2.80 o 0 8 0 209.54 216.54 12.09 o 2 8 0 12.20 12.77 2.67 o 4 8 0 1.88 0.20 2.42 o 6 8 0 12.11 11.28 2.25 o 8 8 0 56.22 60.63 3.60 o 10 8 0 11.60 10.94 2.56 o 1 9 0 10.09 6.26 2.78 o 3 9 0 4.89 1.61 2.29 o 5 9 0 13.05 17.26 2.91 o -17 1 1 37.35 30.69 2.13 o -15 1 1 16.23 14.48 1.47 o -13 1 1 0.78 1.96 1.01 o -11 1 1 7.61 11.81 0.93 o -9 1 1 4077.89 4185.43 172.20 o -7 1 1 233.00 191.05 2.94 o -5 1 1 1342.62 1162.98 13.87 o -3 1 1 1140.89 1101.89 23.96 o -1 1 1 227.69 138.36 36.91 o 3 1 1 759.38 680.39 10.15 o 7 1 1 1141.11 1195.54 17.66 o 9 1 1 71.62 64.09 1.54 o 11 1 1 1.66 1.44 0.89 o 13 1 1 262.00 265.71 7.26 o 15 1 1 707.74 803.53 12.70 o 17 1 1 30.74 25.01 2.05 o -18 2 1 109.18 97.34 4.03 o -16 2 1 31.09 34.50 2.25 o -14 2 1 40.43 44.54 1.91 o -12 2 1 330.36 364.38 6.97 o -10 2 1 166.22 187.75 3.28 o -8 2 1 946.46 909.21 16.13 o -6 2 1 354.32 287.51 4.64 o -4 2 1 7.76 17.04 3.46 o -2 2 1 1614.98 1543.74 45.48 o 0 2 1 2959.59 2498.67 85.72 o 2 2 1 27.27 30.11 1.67 o 4 2 1 2592.15 2537.76 55.22 o 6 2 1 3136.65 3080.83 75.34 o 8 2 1 1607.54 1779.19 27.04 o 10 2 1 89.47 95.17 2.01 o 12 2 1 168.80 188.51 3.64 o 14 2 1 162.66 191.09 3.54 o 16 2 1 0.94 1.56 1.29 o -17 3 1 0.47 0.63 1.42 o -15 3 1 0.01 0.83 1.27 o -13 3 1 1.35 1.25 0.96 o -11 3 1 59.57 60.05 1.71 o -9 3 1 223.45 221.04 5.21 o -7 3 1 0.07 -0.21 0.82 o -5 3 1 817.40 791.08 27.10 o -3 3 1 4102.25 3978.54 191.14 o -1 3 1 46.87 44.63 2.20 o 3 3 1 3203.40 3109.69 138.65 o 5 3 1 2607.42 2621.70 49.91 o 7 3 1 0.20 4.41 1.31 o 9 3 1 764.02 823.59 10.98 o 11 3 1 34.80 36.10 1.46 o 13 3 1 112.13 112.41 2.70 o 15 3 1 15.89 17.03 1.93 o 17 3 1 30.82 24.36 2.62 o -16 4 1 0.15 0.57 1.93 o -14 4 1 59.21 61.06 2.50 o -12 4 1 0.10 1.16 1.18 o -10 4 1 539.09 597.69 10.74 o -8 4 1 123.93 120.42 3.19 o -6 4 1 33.10 25.82 1.90 o -4 4 1 116.38 127.44 3.67 o -2 4 1 313.52 397.79 12.74 o 0 4 1 1367.81 1359.98 55.60 o 2 4 1 95.88 106.22 8.15 o 4 4 1 46.71 45.39 2.43 o 6 4 1 671.75 673.03 11.82 o 8 4 1 82.88 75.10 2.28 o 10 4 1 193.16 197.94 4.70 o 12 4 1 0.00 0.95 1.84 o 14 4 1 11.01 8.92 1.66 o 16 4 1 3.37 4.47 1.86 o -15 5 1 26.99 28.63 2.95 o -13 5 1 21.87 19.20 1.91 o -11 5 1 0.05 -0.60 1.59 o -9 5 1 2527.72 2751.36 45.63 o -7 5 1 28.20 24.46 2.33 o -5 5 1 143.20 126.44 4.83 o -3 5 1 259.78 255.66 7.88 o -1 5 1 1262.92 1341.01 46.98 o 1 5 1 106.61 124.15 6.21 o 3 5 1 169.04 183.79 5.60 o 5 5 1 2339.50 2374.30 50.41 o 7 5 1 44.80 39.73 2.09 o 9 5 1 70.06 64.90 2.39 o 11 5 1 3.68 2.10 1.58 o 13 5 1 4.68 3.44 1.64 o 15 5 1 75.94 66.88 2.87 o -14 6 1 12.79 8.69 2.72 o -12 6 1 28.09 29.16 2.70 o -10 6 1 11.66 4.49 1.67 o -8 6 1 11.96 8.81 2.51 o -6 6 1 4.34 4.65 1.45 o -4 6 1 25.55 28.27 2.08 o -2 6 1 0.02 0.82 1.41 o 0 6 1 11.53 9.36 1.88 o 2 6 1 4.33 1.94 2.91 o 4 6 1 9.01 9.38 2.06 o 6 6 1 133.91 121.60 4.99 o 8 6 1 247.14 269.59 7.89 o 10 6 1 2.93 4.61 1.86 o 12 6 1 25.29 26.97 3.03 o 14 6 1 1.21 -0.70 1.70 o -11 7 1 68.51 73.62 3.05 o -9 7 1 753.36 834.83 17.65 o -7 7 1 80.91 81.30 4.04 o -5 7 1 43.51 44.95 1.91 o -3 7 1 352.82 360.75 8.56 o -1 7 1 755.38 721.84 15.79 o 1 7 1 9.10 5.13 1.95 o 3 7 1 1.49 -0.59 1.78 o 5 7 1 663.58 692.68 14.56 o 7 7 1 172.26 171.37 7.00 o 9 7 1 76.64 66.53 3.68 o 11 7 1 1.73 5.89 2.15 o -10 8 1 0.68 -2.40 3.99 o -8 8 1 1.40 1.78 1.97 o -6 8 1 30.49 33.50 2.93 o -4 8 1 12.62 13.43 3.42 o -2 8 1 323.25 271.18 9.34 o 0 8 1 168.73 155.07 6.13 o 2 8 1 34.42 29.07 2.73 o 4 8 1 9.44 13.83 2.69 o 6 8 1 47.99 48.86 3.49 o 8 8 1 3.12 4.46 2.75 o -5 9 1 19.96 19.05 3.17 o -3 9 1 60.18 49.35 4.12 o -1 9 1 3.13 -1.56 3.06 o 1 9 1 75.08 75.98 5.03 o 3 9 1 43.97 36.45 3.97 o 5 9 1 112.95 114.16 6.89 o -18 0 2 54.34 50.54 3.52 o -16 0 2 16.79 17.71 2.40 o -14 0 2 144.31 148.64 4.40 o -12 0 2 37.16 36.74 1.97 o -8 0 2 366.70 394.96 10.52 o -6 0 2 59.10 40.59 1.41 o -2 0 2 1250.94 1132.80 29.01 o 2 0 2 520.52 486.30 14.38 o 4 0 2 1056.60 886.10 16.18 o 6 0 2 3883.39 3555.51 85.85 o 8 0 2 216.89 210.15 4.18 o 10 0 2 105.90 115.68 3.52 o 12 0 2 20.07 20.83 1.59 o 14 0 2 552.31 606.54 12.37 o 16 0 2 90.37 76.77 3.73 o -17 1 2 33.19 35.23 2.14 o -15 1 2 1.21 0.97 1.21 o -13 1 2 3.46 4.61 0.95 o -11 1 2 0.66 1.36 0.80 o -9 1 2 794.20 844.30 13.35 o -7 1 2 67.35 47.43 1.15 o -5 1 2 9.12 23.82 0.96 o -1 1 2 668.52 579.41 8.75 o 3 1 2 2270.35 2009.06 32.11 o 5 1 2 356.35 419.32 5.83 o 7 1 2 1434.47 1524.22 27.79 o 9 1 2 59.52 65.68 1.95 o 11 1 2 22.79 23.56 1.21 o 13 1 2 85.46 95.70 2.30 o 15 1 2 367.95 385.34 10.28 o 17 1 2 0.01 -1.40 1.66 o -18 2 2 97.39 94.65 5.27 o -16 2 2 47.14 54.22 2.42 o -14 2 2 18.17 16.45 1.43 o -12 2 2 0.05 1.38 0.95 o -10 2 2 207.81 200.28 3.48 o -8 2 2 954.31 902.94 13.33 o -6 2 2 288.88 293.17 4.97 o -4 2 2 1708.82 1557.06 50.59 o -2 2 2 35.77 38.73 1.03 o 0 2 2 170.33 161.17 3.52 o 2 2 2 1420.87 1304.49 24.96 o 4 2 2 2128.84 2339.08 48.13 o 6 2 2 3835.38 3970.03 96.92 o 8 2 2 825.98 812.89 10.59 o 10 2 2 600.06 609.16 7.93 o 12 2 2 60.84 61.68 1.84 o 14 2 2 373.39 409.77 6.95 o 16 2 2 31.00 32.03 1.86 o -17 3 2 39.50 38.70 2.56 o -15 3 2 0.45 1.62 1.46 o -13 3 2 61.43 55.85 2.06 o -11 3 2 612.90 660.18 10.25 o -9 3 2 14.13 11.76 0.69 o -7 3 2 23.91 18.36 1.20 o -5 3 2 0.06 0.19 0.70 o -3 3 2 499.91 582.06 12.65 o -1 3 2 26.79 15.75 1.01 o 1 3 2 7.19 4.68 1.43 o 3 3 2 167.76 140.42 4.06 o 5 3 2 1.10 0.61 0.81 o 7 3 2 177.88 180.48 4.48 o 9 3 2 0.95 1.70 0.81 o 11 3 2 0.59 2.16 0.92 o 13 3 2 128.05 120.67 2.89 o 15 3 2 14.21 12.72 1.47 o -16 4 2 0.16 0.95 1.25 o -14 4 2 0.26 2.23 1.27 o -12 4 2 621.28 699.75 12.11 o -10 4 2 0.57 1.41 0.93 o -8 4 2 1109.40 1146.77 20.68 o -6 4 2 510.43 490.03 12.04 o -4 4 2 3026.43 3305.65 99.07 o -2 4 2 1819.77 1934.28 37.49 o 0 4 2 456.69 448.68 23.41 o 2 4 2 168.22 170.87 6.86 o 4 4 2 279.39 289.17 10.59 o 6 4 2 330.41 350.32 7.45 o 8 4 2 275.38 261.17 6.60 o 10 4 2 176.41 177.24 4.90 o 12 4 2 1.64 0.98 1.30 o 14 4 2 20.08 13.78 1.74 o -15 5 2 0.13 -0.21 2.69 o -13 5 2 234.85 255.44 6.28 o -11 5 2 17.91 19.30 1.14 o -9 5 2 184.83 182.71 3.77 o -7 5 2 7.57 7.67 1.82 o -5 5 2 529.68 544.49 9.81 o -3 5 2 121.42 137.98 5.31 o -1 5 2 319.82 331.86 20.10 o 1 5 2 422.23 398.39 10.70 o 3 5 2 1.30 0.76 1.58 o 5 5 2 2838.65 2929.96 88.27 o 7 5 2 192.27 189.60 5.91 o 9 5 2 4.30 2.86 1.48 o 11 5 2 77.98 88.49 2.94 o 13 5 2 17.09 21.51 1.95 o -14 6 2 3.45 3.30 2.57 o -12 6 2 82.69 78.42 5.17 o -10 6 2 19.68 21.34 1.71 o -8 6 2 21.09 25.86 1.95 o -6 6 2 39.80 35.97 2.14 o -4 6 2 348.49 355.43 6.83 o -2 6 2 6.56 5.56 1.52 o 0 6 2 206.86 192.22 8.35 o 2 6 2 95.59 104.24 5.49 o 4 6 2 473.77 493.03 13.36 o 8 6 2 23.84 25.62 2.33 o 10 6 2 0.81 1.60 1.66 o 12 6 2 264.95 296.27 6.99 o -11 7 2 137.23 156.03 6.58 o -9 7 2 2.56 3.10 1.79 o -7 7 2 0.72 -0.07 1.70 o -5 7 2 93.38 80.30 3.01 o -3 7 2 15.26 12.58 1.99 o -1 7 2 284.43 253.45 7.34 o 1 7 2 92.71 75.84 5.29 o 3 7 2 97.77 97.08 4.99 o 5 7 2 491.59 512.87 16.88 o 7 7 2 2.25 -0.04 2.16 o 9 7 2 0.33 -0.62 2.11 o 11 7 2 86.01 67.70 4.24 o -10 8 2 24.48 23.61 3.61 o -8 8 2 117.29 125.33 7.99 o -6 8 2 56.93 63.61 3.58 o -4 8 2 61.83 69.87 3.83 o -2 8 2 30.43 30.84 2.56 o 0 8 2 1.40 3.88 2.62 o 2 8 2 7.83 6.12 2.72 o 4 8 2 13.78 11.32 3.03 o 6 8 2 98.46 100.44 5.69 o 8 8 2 5.43 6.67 2.28 o -5 9 2 30.03 34.93 5.26 o -3 9 2 3.49 6.52 2.61 o -1 9 2 68.75 54.23 4.14 o 1 9 2 5.29 6.65 3.25 o 3 9 2 11.07 14.97 2.81 o 5 9 2 21.76 32.58 3.66 o -17 1 3 6.35 2.75 1.68 o -15 1 3 0.82 -0.12 1.48 o -13 1 3 191.19 196.30 4.22 o -11 1 3 63.30 57.64 1.83 o -9 1 3 1.36 5.26 0.85 o -7 1 3 728.76 714.24 10.47 o -5 1 3 235.89 228.65 4.75 o -1 1 3 0.12 1.01 0.45 o 1 1 3 107.11 103.73 2.18 o 5 1 3 3201.76 3129.39 44.22 o 7 1 3 164.36 188.03 3.12 o 9 1 3 129.14 113.50 2.17 o 11 1 3 2388.98 2568.25 31.17 o 13 1 3 359.92 389.86 6.68 o 15 1 3 77.19 80.52 2.70 o 17 1 3 2.88 5.82 2.20 o -18 2 3 9.00 12.52 2.81 o -16 2 3 12.36 11.24 2.38 o -14 2 3 1.06 3.58 1.58 o -12 2 3 23.14 24.52 2.34 o -10 2 3 154.74 141.12 3.35 o -8 2 3 277.08 249.71 5.18 o -6 2 3 34.98 38.40 1.38 o -4 2 3 2925.23 2953.82 52.61 o -2 2 3 49.95 42.06 1.12 o 0 2 3 70.09 65.24 1.56 o 4 2 3 2552.80 2790.65 79.35 o 6 2 3 8.82 10.15 0.85 o 8 2 3 54.57 43.20 1.26 o 10 2 3 5.35 8.92 1.05 o 12 2 3 7.55 6.27 0.96 o 14 2 3 0.17 0.70 1.18 o 16 2 3 16.57 18.36 2.28 o -17 3 3 57.30 60.08 3.80 o -15 3 3 16.50 20.93 2.46 o -13 3 3 47.85 46.54 2.40 o -11 3 3 42.08 35.99 2.29 o -9 3 3 109.60 106.84 2.82 o -7 3 3 1749.21 1833.99 35.12 o -5 3 3 260.89 190.18 18.36 o -1 3 3 1959.26 1879.84 32.80 o 1 3 3 2307.63 2449.69 39.36 o 3 3 3 160.16 216.24 6.31 o 5 3 3 628.04 673.86 13.37 o 7 3 3 511.22 552.81 12.97 o 9 3 3 7.95 1.92 0.71 o 11 3 3 222.40 210.13 3.93 o 13 3 3 98.10 95.42 2.55 o 15 3 3 25.51 20.37 1.63 o -16 4 3 0.09 -0.64 3.14 o -14 4 3 170.08 174.99 4.81 o -12 4 3 449.38 495.69 10.05 o -10 4 3 0.32 1.63 1.49 o -8 4 3 161.41 149.41 4.41 o -6 4 3 310.36 355.97 9.01 o -4 4 3 648.22 616.24 14.66 o -2 4 3 1122.83 1244.22 28.33 o 0 4 3 27.06 30.15 1.42 o 2 4 3 132.37 132.72 4.46 o 4 4 3 711.18 717.97 18.51 o 6 4 3 18.07 21.69 1.14 o 8 4 3 41.07 45.09 1.47 o 10 4 3 98.69 104.67 2.48 o 12 4 3 104.09 107.96 4.10 o 14 4 3 111.81 108.60 3.98 o -15 5 3 1.93 1.16 2.51 o -13 5 3 574.74 604.03 14.74 o -11 5 3 45.82 49.91 3.07 o -9 5 3 15.09 11.63 1.81 o -7 5 3 16.30 20.81 1.47 o -5 5 3 246.71 266.91 5.25 o -3 5 3 1750.03 1938.97 33.16 o -1 5 3 210.26 204.11 5.23 o 1 5 3 37.86 37.41 2.24 o 3 5 3 130.11 128.51 4.11 o 5 5 3 204.51 204.04 6.41 o 7 5 3 31.29 34.01 1.81 o 9 5 3 0.44 -0.44 1.13 o 11 5 3 537.87 564.87 10.94 o 13 5 3 3.59 5.33 1.25 o -14 6 3 0.68 2.21 2.75 o -12 6 3 9.34 7.69 2.67 o -10 6 3 1.73 0.62 2.09 o -8 6 3 0.04 0.42 1.32 o -6 6 3 14.28 9.52 2.67 o -4 6 3 0.42 -0.24 1.11 o -2 6 3 36.56 39.60 2.67 o 0 6 3 1.23 1.50 1.41 o 2 6 3 141.90 159.14 8.20 o 4 6 3 714.52 766.67 22.13 o 6 6 3 2.87 2.10 1.59 o 8 6 3 6.65 8.17 1.47 o 10 6 3 7.13 4.02 1.44 o 12 6 3 14.69 17.90 1.51 o -11 7 3 45.82 35.45 3.69 o -9 7 3 0.00 0.85 1.60 o -7 7 3 21.34 21.16 2.71 o -5 7 3 222.01 200.29 5.17 o -3 7 3 332.38 333.20 8.11 o -1 7 3 68.00 58.53 2.86 o 1 7 3 3.58 0.59 2.26 o 3 7 3 152.95 154.43 6.70 o 5 7 3 1.36 2.86 2.03 o 7 7 3 0.51 2.07 1.77 o 9 7 3 10.67 14.18 2.14 o 11 7 3 293.08 275.00 18.98 o 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