#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/02/2230263.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_2230263_Fobs loop_ _publ_author_name 'Demirta\,s, G\"une\,s' 'Dege, Necmi' 'B\"uy\"ukg\"ung\"or, Orhan' _publ_section_title ; A third monoclinic polymorph of 3,4,5-trihydroxybenzoic acid monohydrate ; _journal_coeditor_code BX2352 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1509 _journal_page_last o1510 _journal_volume 67 _journal_year 2011 _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 91.268 _cell_angle_gamma 90.000 _cell_length_a 9.7943 _cell_length_b 3.6122 _cell_length_c 21.5905 _exptl_crystal_F_000 392.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file bx2352Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' necmi35 in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 94.71 _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 3 0 0 94.28 75.33 3.14 o 4 0 0 7811.08 8225.20 15.03 o 5 0 0 2063.61 2221.85 7.25 o 6 0 0 525.00 546.90 4.18 o 7 0 0 333.80 328.25 10.04 o 8 0 0 176.62 195.56 6.65 o 9 0 0 108.79 105.14 1.33 o 10 0 0 0.04 0.43 1.75 o 11 0 0 0.04 2.17 1.20 o 12 0 0 45.92 40.95 1.28 o 1 1 0 618.09 584.15 13.60 o 2 1 0 463.22 404.20 14.26 o 3 1 0 171.78 160.78 3.33 o 4 1 0 1026.29 1027.22 9.65 o 5 1 0 14.85 11.01 1.48 o 6 1 0 50.06 55.91 3.59 o 7 1 0 7.67 6.04 1.51 o 8 1 0 85.82 86.80 1.58 o 9 1 0 57.44 40.40 1.72 o 10 1 0 2.26 3.22 1.20 o 11 1 0 5.55 8.89 1.62 o 0 2 0 779.49 774.54 20.68 o 1 2 0 254.77 248.97 1.97 o 2 2 0 96.43 97.67 3.13 o 3 2 0 83.37 80.56 1.60 o 4 2 0 146.49 154.09 2.97 o 5 2 0 5.24 3.89 0.92 o 6 2 0 69.11 77.44 1.55 o 7 2 0 2.06 3.95 1.16 o 8 2 0 54.63 55.92 2.45 o 9 2 0 25.42 22.38 1.62 o 10 2 0 12.70 10.62 1.49 o 1 3 0 14.99 15.27 1.21 o 2 3 0 0.26 1.66 0.92 o 3 3 0 39.76 42.64 1.25 o 4 3 0 5.34 5.14 0.95 o 5 3 0 0.20 1.41 0.85 o 6 3 0 0.00 0.11 1.27 o 7 3 0 2.69 3.14 1.74 o 8 3 0 11.53 14.11 1.58 o 0 4 0 19.42 20.40 1.66 o 1 4 0 1.91 2.26 1.10 o 2 4 0 2.04 2.54 1.07 o 3 4 0 8.99 8.37 1.11 o 4 4 0 4.77 5.87 1.09 o 5 4 0 1.54 2.68 1.29 o -11 1 1 41.35 39.04 1.73 o -10 1 1 1.66 4.98 0.79 o -9 1 1 109.88 110.86 2.26 o -8 1 1 39.75 36.58 2.12 o -7 1 1 36.39 36.03 1.61 o -6 1 1 7.01 8.43 1.77 o -5 1 1 407.31 456.02 2.47 o -4 1 1 265.75 277.63 7.08 o -3 1 1 98.53 101.17 1.76 o -2 1 1 681.41 633.54 3.97 o -1 1 1 3775.23 3631.53 31.81 o 0 1 1 4381.23 4204.14 55.89 o 1 1 1 3581.00 3322.99 79.21 o 2 1 1 1229.59 1155.22 21.15 o 3 1 1 757.56 806.17 16.90 o 4 1 1 674.24 659.69 2.54 o 5 1 1 78.54 73.49 1.44 o 6 1 1 2.59 2.04 1.55 o 7 1 1 147.94 137.29 2.32 o 8 1 1 9.41 15.04 1.18 o 9 1 1 111.95 98.80 5.16 o 10 1 1 104.26 98.50 2.80 o 11 1 1 32.08 36.62 1.88 o -10 2 1 0.22 -0.53 1.52 o -9 2 1 94.54 92.42 4.39 o -8 2 1 80.85 78.67 1.38 o -7 2 1 76.82 75.18 1.42 o -6 2 1 44.37 41.65 1.76 o -5 2 1 57.80 54.49 1.17 o -4 2 1 61.71 54.33 1.76 o -3 2 1 234.31 237.41 5.32 o -2 2 1 3.38 1.84 0.95 o -1 2 1 161.45 168.42 1.86 o 0 2 1 3.95 1.65 1.11 o 1 2 1 1462.21 1423.27 12.73 o 2 2 1 5.92 4.02 1.12 o 3 2 1 5.98 6.49 1.11 o 4 2 1 347.74 345.54 2.17 o 5 2 1 39.10 40.51 1.44 o 6 2 1 47.97 52.96 1.20 o 7 2 1 19.58 19.69 1.65 o 8 2 1 58.41 55.98 1.89 o 9 2 1 93.26 87.28 6.73 o 10 2 1 5.99 5.92 1.06 o -8 3 1 9.20 7.14 1.27 o -7 3 1 1.52 3.43 1.01 o -6 3 1 3.10 4.49 1.02 o -5 3 1 16.23 16.81 1.10 o -4 3 1 7.41 5.85 1.13 o -3 3 1 20.51 18.39 1.07 o -2 3 1 0.02 1.12 1.12 o -1 3 1 17.47 16.46 1.23 o 0 3 1 37.72 35.01 1.28 o 1 3 1 1.15 1.43 1.16 o 2 3 1 8.92 8.97 1.08 o 3 3 1 7.48 5.59 0.96 o 4 3 1 3.27 5.36 0.93 o 5 3 1 5.41 7.03 1.17 o 6 3 1 6.99 8.16 1.08 o 7 3 1 13.83 14.80 1.02 o 8 3 1 0.59 0.67 0.96 o -5 4 1 11.65 10.51 1.04 o -4 4 1 11.64 11.40 1.26 o -3 4 1 0.80 1.33 0.97 o -2 4 1 0.34 1.86 0.99 o -1 4 1 0.22 0.25 1.09 o 0 4 1 0.39 1.12 1.08 o 1 4 1 0.76 1.84 1.08 o 2 4 1 0.11 1.27 0.86 o 3 4 1 0.90 0.77 0.95 o 4 4 1 0.32 1.30 0.90 o 5 4 1 0.53 1.23 1.11 o -12 0 2 4.01 3.40 1.05 o -11 0 2 51.31 53.87 7.43 o -10 0 2 37.92 37.36 3.60 o -9 0 2 85.73 85.00 1.30 o -8 0 2 8.82 13.75 1.36 o -7 0 2 9.84 7.49 1.12 o -6 0 2 586.99 578.95 35.54 o -5 0 2 784.13 782.89 4.30 o -4 0 2 1005.92 919.30 5.04 o -3 0 2 183.08 167.64 4.02 o -2 0 2 366.37 342.48 3.93 o -1 0 2 522.54 525.40 7.35 o 0 0 2 198.72 215.26 9.11 o 1 0 2 1437.62 1554.95 8.06 o 2 0 2 2703.52 2867.44 28.61 o 3 0 2 1147.59 1092.21 4.43 o 4 0 2 136.32 139.66 2.76 o 5 0 2 1048.50 1169.27 5.52 o 6 0 2 447.60 424.96 3.32 o 7 0 2 31.43 42.13 2.69 o 8 0 2 282.90 266.40 2.66 o 9 0 2 78.83 67.08 1.64 o 10 0 2 196.13 180.69 3.20 o 11 0 2 0.19 1.60 1.12 o 12 0 2 0.01 -0.20 1.53 o -11 1 2 22.50 23.05 0.85 o -10 1 2 1.67 2.41 0.77 o -9 1 2 1.76 2.99 1.08 o -8 1 2 221.71 237.30 9.96 o -7 1 2 12.30 11.09 1.53 o -6 1 2 278.12 265.05 19.22 o -5 1 2 171.87 168.78 5.01 o -4 1 2 1250.73 1214.21 4.54 o -3 1 2 6.71 10.11 1.16 o -2 1 2 880.74 889.33 7.60 o -1 1 2 248.75 213.20 2.99 o 0 1 2 2823.27 2812.10 27.91 o 1 1 2 8970.08 8750.38 250.40 o 2 1 2 1202.72 1120.81 17.34 o 3 1 2 28.56 27.75 1.60 o 4 1 2 978.42 1003.22 2.96 o 5 1 2 414.94 403.53 3.38 o 6 1 2 131.80 133.76 1.63 o 7 1 2 118.68 122.18 1.46 o 8 1 2 27.00 26.88 1.11 o 9 1 2 23.01 23.82 2.96 o 10 1 2 7.38 5.19 0.95 o 11 1 2 4.76 3.64 1.30 o -10 2 2 1.81 0.14 1.05 o -9 2 2 1.19 3.01 2.14 o -8 2 2 12.40 15.40 1.26 o -7 2 2 117.71 129.59 9.24 o -6 2 2 0.33 0.12 1.17 o -5 2 2 78.33 76.34 2.79 o -4 2 2 118.94 133.03 2.13 o -3 2 2 766.60 783.20 20.93 o -2 2 2 29.57 25.91 1.50 o -1 2 2 13.76 10.34 1.02 o 0 2 2 6.98 7.80 1.23 o 1 2 2 1101.42 1027.73 10.98 o 2 2 2 87.28 92.49 1.92 o 3 2 2 64.90 59.84 1.78 o 4 2 2 150.05 159.51 3.90 o 5 2 2 14.49 17.18 1.20 o 6 2 2 85.92 86.40 2.65 o 7 2 2 5.85 6.06 1.17 o 8 2 2 6.98 5.08 1.42 o 9 2 2 30.49 32.48 2.05 o 10 2 2 0.05 2.16 1.41 o -8 3 2 91.29 90.83 1.96 o -7 3 2 22.02 21.87 1.37 o -6 3 2 0.00 -1.06 0.86 o -5 3 2 10.06 13.10 0.96 o -4 3 2 39.66 41.12 2.47 o -3 3 2 6.69 9.71 2.11 o -2 3 2 0.05 1.90 0.97 o -1 3 2 13.30 11.58 1.06 o 0 3 2 15.34 19.27 1.22 o 1 3 2 305.10 308.97 6.94 o 2 3 2 20.24 23.88 1.25 o 3 3 2 3.50 4.33 1.22 o 4 3 2 23.12 24.06 1.00 o 5 3 2 3.06 4.79 1.38 o 6 3 2 18.40 19.91 1.53 o 7 3 2 2.41 3.34 1.17 o 8 3 2 12.63 15.62 1.29 o -5 4 2 2.22 2.28 0.97 o -4 4 2 4.60 4.16 0.98 o -3 4 2 4.76 5.32 1.09 o -2 4 2 0.21 0.11 1.10 o -1 4 2 7.87 7.78 1.20 o 0 4 2 0.22 0.02 0.98 o 1 4 2 0.81 0.06 0.95 o 2 4 2 0.08 1.43 1.08 o 3 4 2 1.98 2.33 0.88 o 4 4 2 0.02 -0.24 1.12 o 5 4 2 5.84 6.60 1.32 o -11 1 3 0.45 0.59 1.26 o -10 1 3 5.95 3.63 1.00 o -9 1 3 0.21 0.76 1.08 o -8 1 3 250.00 260.05 6.67 o -7 1 3 13.63 15.23 1.04 o -6 1 3 35.69 35.72 1.31 o -5 1 3 203.05 209.22 4.66 o -4 1 3 124.38 148.11 2.06 o -3 1 3 1648.58 1575.57 15.37 o -2 1 3 741.20 671.41 10.91 o -1 1 3 495.18 540.22 13.95 o 0 1 3 8006.36 8154.44 190.60 o 1 1 3 2014.44 1946.95 68.97 o 2 1 3 458.95 463.60 2.87 o 3 1 3 23.25 32.66 1.75 o 4 1 3 170.11 169.31 2.32 o 5 1 3 1811.94 1835.81 3.52 o 6 1 3 638.00 645.34 11.54 o 7 1 3 61.61 60.48 1.12 o 8 1 3 64.46 69.05 1.81 o 9 1 3 149.03 123.27 5.17 o 10 1 3 66.70 66.69 1.86 o 11 1 3 5.71 3.92 1.07 o -10 2 3 0.00 -0.05 0.92 o -9 2 3 57.41 53.85 4.40 o -8 2 3 283.82 289.43 23.01 o -7 2 3 24.28 20.61 3.11 o -6 2 3 17.51 23.05 1.18 o -5 2 3 19.79 20.06 1.34 o -4 2 3 34.44 34.11 1.04 o -3 2 3 18.28 21.82 1.03 o -2 2 3 116.46 110.22 1.42 o -1 2 3 446.99 405.55 2.01 o 0 2 3 1336.32 1269.51 18.85 o 1 2 3 134.09 135.75 2.91 o 2 2 3 143.10 130.73 2.17 o 3 2 3 403.70 366.44 10.35 o 4 2 3 151.03 159.52 3.74 o 5 2 3 4.88 3.43 1.31 o 6 2 3 20.58 23.33 1.32 o 7 2 3 2.87 4.35 1.09 o 8 2 3 0.49 3.35 0.92 o 9 2 3 2.62 2.44 0.97 o 10 2 3 3.31 4.87 1.05 o -8 3 3 38.46 31.28 2.44 o -7 3 3 0.00 1.06 1.19 o -6 3 3 4.27 5.32 1.03 o -5 3 3 25.91 28.10 1.44 o -4 3 3 230.23 251.52 3.97 o -3 3 3 11.98 10.76 0.96 o -2 3 3 40.62 40.07 1.40 o -1 3 3 19.78 19.09 1.00 o 0 3 3 8.16 6.85 1.07 o 1 3 3 4.67 5.85 0.98 o 2 3 3 314.22 327.95 3.66 o 3 3 3 11.99 10.63 0.98 o 4 3 3 2.94 2.69 1.16 o 5 3 3 4.42 5.37 2.53 o 6 3 3 51.85 62.49 1.44 o 7 3 3 17.32 20.68 1.34 o 8 3 3 0.67 2.84 1.03 o -5 4 3 1.11 1.87 1.14 o -4 4 3 1.83 1.82 0.86 o -3 4 3 9.57 6.74 1.11 o -2 4 3 1.91 1.77 0.97 o -1 4 3 5.13 6.23 1.04 o 0 4 3 13.13 12.64 1.12 o 1 4 3 3.48 3.82 1.08 o 2 4 3 24.52 19.71 1.17 o 3 4 3 0.04 0.51 1.09 o 4 4 3 4.97 3.95 1.13 o 5 4 3 38.52 33.19 3.69 o -11 0 4 1.09 2.81 1.82 o -10 0 4 9.00 7.21 1.20 o -9 0 4 2.21 3.55 1.21 o -8 0 4 404.61 408.63 5.16 o -7 0 4 719.33 679.45 3.57 o -6 0 4 7.50 9.80 1.49 o -5 0 4 595.01 617.87 4.17 o -4 0 4 1756.87 1810.88 6.97 o -3 0 4 671.09 668.69 15.55 o -2 0 4 1381.52 1241.34 29.18 o -1 0 4 3301.15 3397.39 84.18 o 0 0 4 4375.41 4320.52 60.60 o 1 0 4 518.65 488.31 4.73 o 2 0 4 1137.87 1125.84 5.44 o 3 0 4 2251.45 2292.86 14.68 o 4 0 4 1500.19 1604.46 10.69 o 5 0 4 570.63 592.54 3.91 o 6 0 4 0.67 1.92 2.02 o 7 0 4 4.08 1.38 2.02 o 8 0 4 403.92 425.19 3.09 o 9 0 4 364.39 321.86 2.71 o 10 0 4 129.94 126.40 1.78 o 11 0 4 0.14 1.35 1.54 o -11 1 4 1.23 1.13 0.78 o -10 1 4 117.54 129.32 3.66 o -9 1 4 49.64 51.73 1.10 o -8 1 4 29.66 31.41 1.15 o -7 1 4 15.97 18.60 1.19 o -6 1 4 80.61 79.20 1.69 o -5 1 4 337.85 335.51 3.76 o -4 1 4 25.72 29.64 1.33 o -3 1 4 715.20 674.80 11.94 o -2 1 4 87.30 84.00 2.29 o -1 1 4 18.25 18.22 1.96 o 0 1 4 2788.34 2630.85 48.65 o 1 1 4 492.86 480.14 11.51 o 2 1 4 736.68 671.93 21.64 o 3 1 4 19.77 20.89 1.15 o 4 1 4 88.83 85.60 1.54 o 5 1 4 15.56 13.75 1.08 o 6 1 4 3.59 2.76 0.94 o 7 1 4 113.26 117.26 2.38 o 8 1 4 55.26 50.68 1.04 o 9 1 4 8.72 10.29 1.08 o 10 1 4 65.84 62.68 3.96 o 11 1 4 16.87 14.78 1.10 o -10 2 4 11.67 12.19 0.90 o -9 2 4 132.83 138.67 5.90 o -8 2 4 0.82 1.19 1.59 o -7 2 4 9.63 10.40 0.89 o -6 2 4 156.06 159.97 3.58 o -5 2 4 154.09 156.73 3.99 o -4 2 4 18.31 23.20 1.20 o -3 2 4 41.47 44.28 1.40 o -2 2 4 245.63 243.11 7.97 o -1 2 4 2.44 3.54 1.03 o 0 2 4 114.73 118.93 2.11 o 1 2 4 358.77 349.09 9.41 o 2 2 4 27.75 31.89 1.29 o 3 2 4 80.49 81.63 1.50 o 4 2 4 48.25 53.94 1.43 o 5 2 4 30.18 33.26 1.25 o 6 2 4 4.23 4.34 1.23 o 7 2 4 22.69 24.48 1.06 o 8 2 4 0.05 -0.61 1.11 o 9 2 4 35.10 36.06 1.39 o 10 2 4 5.31 6.43 1.31 o -8 3 4 3.17 5.11 1.58 o -7 3 4 8.73 10.85 1.23 o -6 3 4 5.96 8.55 1.06 o -5 3 4 12.69 12.24 1.10 o -4 3 4 70.12 72.60 2.28 o -3 3 4 5.24 6.77 1.02 o -2 3 4 3.33 3.10 0.95 o -1 3 4 45.98 47.98 1.31 o 0 3 4 94.17 97.55 2.10 o 1 3 4 157.38 162.91 2.73 o 2 3 4 54.95 49.12 2.12 o 3 3 4 18.70 18.33 1.28 o 4 3 4 0.77 3.02 1.07 o 5 3 4 2.62 3.21 1.31 o 6 3 4 29.66 28.36 1.16 o 7 3 4 0.11 -0.27 1.01 o 8 3 4 1.46 2.80 1.07 o -5 4 4 5.34 2.26 1.02 o -4 4 4 5.82 5.25 0.94 o -3 4 4 35.42 30.73 2.27 o -2 4 4 0.70 0.52 0.88 o -1 4 4 3.73 4.09 1.21 o 0 4 4 11.42 10.80 1.14 o 1 4 4 66.38 55.32 3.10 o 2 4 4 4.54 4.75 1.42 o 3 4 4 0.05 1.16 1.11 o 4 4 4 3.48 3.04 1.60 o -11 1 5 8.88 9.54 1.54 o -10 1 5 4.35 4.12 1.21 o -9 1 5 1.12 2.19 1.19 o -8 1 5 427.97 437.43 13.60 o -7 1 5 131.18 134.79 1.88 o -6 1 5 7.59 7.70 1.24 o -5 1 5 286.45 280.85 4.53 o -4 1 5 177.29 181.32 1.99 o -3 1 5 31.26 21.44 1.24 o -2 1 5 340.94 350.17 7.99 o -1 1 5 1268.13 1232.74 38.24 o 0 1 5 536.66 491.94 21.26 o 1 1 5 1641.98 1503.83 29.11 o 2 1 5 246.62 220.40 2.18 o 3 1 5 861.08 824.21 20.06 o 4 1 5 40.31 27.12 1.23 o 5 1 5 126.95 112.75 1.14 o 6 1 5 19.36 25.40 1.23 o 7 1 5 13.89 15.25 1.10 o 8 1 5 113.68 112.55 3.91 o 9 1 5 17.41 20.02 0.94 o 10 1 5 39.76 34.94 0.98 o 11 1 5 6.23 7.20 0.95 o -10 2 5 10.69 10.31 0.98 o -9 2 5 88.41 97.29 5.83 o -8 2 5 77.08 89.59 4.25 o -7 2 5 1.40 1.49 0.87 o -6 2 5 10.91 12.95 1.33 o -5 2 5 25.84 25.51 1.40 o -4 2 5 109.88 109.33 2.67 o -3 2 5 78.34 85.73 2.00 o -2 2 5 309.27 276.59 5.83 o -1 2 5 156.57 126.79 3.86 o 0 2 5 1.17 0.15 1.22 o 1 2 5 2542.08 2657.90 60.04 o 2 2 5 52.99 52.20 2.18 o 3 2 5 9.12 8.28 1.50 o 4 2 5 74.66 76.64 1.62 o 5 2 5 223.54 222.64 3.53 o 6 2 5 312.43 331.01 1.83 o 7 2 5 0.09 2.29 0.89 o 8 2 5 6.12 5.91 0.83 o 9 2 5 12.59 14.39 1.34 o 10 2 5 55.51 49.80 1.37 o -8 3 5 0.62 1.53 1.30 o -7 3 5 0.07 1.14 1.02 o -6 3 5 1.38 2.98 0.97 o -5 3 5 9.71 8.25 1.26 o -4 3 5 23.31 22.52 1.03 o -3 3 5 55.14 58.74 2.83 o -2 3 5 21.40 20.07 1.08 o -1 3 5 6.67 6.72 0.98 o 0 3 5 46.02 50.89 1.26 o 1 3 5 87.61 84.30 1.88 o 2 3 5 1.87 1.50 1.16 o 3 3 5 8.25 10.02 1.05 o 4 3 5 1.81 4.30 1.14 o 5 3 5 3.13 3.89 1.07 o 6 3 5 19.22 24.51 1.22 o 7 3 5 1.09 0.48 1.10 o 8 3 5 0.15 0.66 0.83 o -4 4 5 5.71 2.54 1.11 o -3 4 5 7.45 6.46 1.08 o -2 4 5 0.50 0.46 1.05 o -1 4 5 1.04 0.65 1.12 o 0 4 5 16.95 13.51 1.40 o 1 4 5 47.08 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