#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:44:43 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181284 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/62/2236204.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_2236204_Fobs loop_ _publ_author_name 'Tothadi, Srinu' 'Desiraju, Gautam R.' _publ_section_title ; 4-Hydroxybenzamide 1,4-dioxane hemisolvate ; _journal_coeditor_code FY2064 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2661 _journal_volume 68 _journal_year 2012 _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 113.117 _cell_angle_gamma 90.000 _cell_length_a 5.4062 _cell_length_b 14.5300 _cell_length_c 12.0270 _exptl_crystal_F_000 384.00 _reflns_d_resolution_high 0.7690 _cod_data_source_file fy2064Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 82.41 _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 2 0 0 4538.07 4540.19 31.59 o 3 0 0 1899.64 2060.50 15.94 o 4 0 0 657.47 685.55 11.67 o 5 0 0 107.50 115.56 2.96 o 6 0 0 1.04 1.29 1.12 o 1 1 0 220.38 216.22 5.36 o 2 1 0 569.04 536.91 3.36 o 3 1 0 299.37 346.09 5.39 o 4 1 0 11.28 8.52 0.79 o 5 1 0 35.56 25.99 1.57 o 6 1 0 25.02 19.39 1.49 o 1 2 0 957.58 945.14 20.43 o 2 2 0 103.63 101.38 2.29 o 3 2 0 0.90 -0.37 0.37 o 4 2 0 479.78 501.95 5.97 o 5 2 0 18.05 18.12 1.51 o 6 2 0 0.34 0.90 0.35 o 1 3 0 1937.71 1869.85 39.78 o 2 3 0 238.60 287.24 4.59 o 3 3 0 0.07 0.30 0.15 o 4 3 0 16.65 19.90 1.89 o 5 3 0 107.35 104.33 4.61 o 6 3 0 7.63 6.50 0.80 o 0 4 0 1329.61 1237.11 124.88 o 1 4 0 457.11 439.54 10.52 o 2 4 0 39.02 32.40 1.11 o 3 4 0 28.88 23.39 0.49 o 4 4 0 361.33 363.01 4.40 o 5 4 0 4.06 3.79 0.62 o 6 4 0 55.21 66.94 3.15 o 1 5 0 1111.47 1087.67 22.64 o 2 5 0 300.42 301.52 5.48 o 3 5 0 4.47 5.67 0.52 o 4 5 0 232.82 218.26 5.60 o 5 5 0 0.04 0.34 0.48 o 6 5 0 11.27 13.94 1.23 o 0 6 0 10.76 16.44 1.21 o 1 6 0 61.85 64.91 1.32 o 2 6 0 514.43 523.03 9.89 o 3 6 0 4.89 5.92 0.39 o 4 6 0 201.32 200.06 4.31 o 5 6 0 209.24 216.25 3.36 o 6 6 0 10.33 12.19 0.97 o 1 7 0 31.36 31.04 1.22 o 2 7 0 221.51 224.47 4.78 o 3 7 0 7.26 8.18 0.49 o 4 7 0 3.09 3.02 0.46 o 5 7 0 2.64 2.81 0.48 o 0 8 0 299.50 327.24 37.90 o 1 8 0 60.18 57.66 2.41 o 2 8 0 0.36 1.18 0.18 o 3 8 0 171.73 177.78 2.81 o 4 8 0 0.80 0.22 0.17 o 5 8 0 93.30 88.55 1.87 o 1 9 0 1420.58 1497.97 83.03 o 2 9 0 14.70 16.78 0.74 o 3 9 0 1133.96 1200.31 16.99 o 4 9 0 5.19 3.97 0.49 o 5 9 0 25.85 25.14 1.74 o 0 10 0 780.27 847.99 82.61 o 1 10 0 149.55 147.86 16.83 o 2 10 0 237.40 233.85 7.11 o 3 10 0 508.11 534.13 7.77 o 4 10 0 34.48 34.41 0.82 o 5 10 0 340.96 387.74 4.14 o 1 11 0 386.64 392.24 20.70 o 2 11 0 247.36 243.35 13.02 o 3 11 0 50.52 48.69 1.52 o 4 11 0 1.95 1.79 0.33 o 5 11 0 2.54 2.99 0.42 o 0 12 0 45.58 53.08 2.92 o 1 12 0 0.63 0.15 0.62 o 2 12 0 365.81 380.64 23.64 o 3 12 0 95.48 101.56 3.15 o 4 12 0 0.00 0.63 0.27 o 1 13 0 78.91 80.90 2.53 o 2 13 0 16.13 16.86 1.22 o 3 13 0 89.46 97.84 5.18 o 4 13 0 5.24 5.99 0.61 o 0 14 0 41.00 39.15 2.22 o 1 14 0 69.21 76.16 2.59 o 2 14 0 45.49 41.66 1.84 o 3 14 0 13.74 13.31 1.01 o 4 14 0 15.33 11.77 1.86 o 1 15 0 1.99 2.67 0.39 o 2 15 0 0.96 1.38 0.50 o 3 15 0 3.72 4.93 0.81 o 0 16 0 10.46 10.25 1.32 o 1 16 0 5.92 7.05 0.66 o 2 16 0 98.38 99.62 3.71 o 3 16 0 0.50 1.21 0.33 o 1 17 0 27.72 27.69 2.89 o 2 17 0 9.16 6.28 0.71 o 0 18 0 199.28 224.37 22.09 o 1 18 0 17.44 19.37 1.66 o -6 1 1 0.03 0.49 0.74 o -5 1 1 68.69 72.43 1.81 o -4 1 1 134.26 122.29 1.83 o -3 1 1 97.94 91.52 1.29 o -2 1 1 17.01 12.74 0.42 o -1 1 1 49.81 45.05 1.38 o 1 1 1 955.23 865.89 17.18 o 2 1 1 11.40 15.01 0.44 o 3 1 1 803.13 822.93 11.42 o 4 1 1 70.88 66.46 2.49 o 5 1 1 32.57 32.11 1.49 o 6 1 1 56.83 65.55 3.75 o -6 2 1 2.52 2.96 0.51 o -5 2 1 128.06 121.16 2.01 o -4 2 1 87.57 105.87 1.89 o -3 2 1 752.65 786.41 4.96 o -2 2 1 102.77 99.80 2.74 o -1 2 1 1950.36 1912.62 57.61 o 0 2 1 108.67 79.38 3.27 o 1 2 1 43.47 62.11 1.05 o 2 2 1 64.98 67.71 1.16 o 3 2 1 0.69 0.20 0.16 o 4 2 1 2.70 0.88 0.48 o 5 2 1 88.91 78.70 2.25 o 6 2 1 1.17 1.24 0.61 o -6 3 1 0.03 0.35 0.43 o -5 3 1 5.24 4.97 0.64 o -4 3 1 0.05 0.61 0.27 o -3 3 1 205.31 257.14 3.36 o -2 3 1 45.05 48.88 1.79 o 0 3 1 2667.47 2372.87 91.00 o 1 3 1 140.26 159.30 2.50 o 2 3 1 1428.30 1574.99 22.50 o 3 3 1 118.51 108.72 1.37 o 4 3 1 0.00 0.34 0.36 o 5 3 1 14.02 15.76 1.07 o 6 3 1 18.38 21.08 1.11 o -6 4 1 3.55 2.98 0.54 o -5 4 1 3.13 2.39 0.58 o -4 4 1 187.16 181.33 2.98 o -3 4 1 32.68 42.34 0.64 o -2 4 1 27.32 32.66 0.50 o -1 4 1 392.05 413.69 12.45 o 0 4 1 574.49 539.81 15.63 o 1 4 1 1454.84 1491.01 29.81 o 2 4 1 487.63 530.63 10.35 o 3 4 1 77.03 81.60 1.12 o 4 4 1 47.03 38.55 1.47 o 5 4 1 52.59 46.10 1.66 o 6 4 1 56.52 69.43 2.29 o -6 5 1 0.18 0.74 0.36 o -5 5 1 1.60 2.66 0.46 o -4 5 1 1.25 1.75 0.28 o -3 5 1 78.65 85.11 1.43 o -2 5 1 340.35 349.24 8.60 o -1 5 1 57.06 42.82 1.14 o 0 5 1 99.46 93.75 4.33 o 1 5 1 21.76 19.28 0.52 o 2 5 1 734.99 804.10 10.40 o 3 5 1 191.13 186.86 2.66 o 4 5 1 281.71 292.25 7.76 o 5 5 1 36.16 36.74 1.63 o 6 5 1 16.35 17.05 1.38 o -6 6 1 26.63 29.89 2.07 o -5 6 1 31.26 30.66 1.89 o -4 6 1 145.59 131.98 2.32 o -3 6 1 13.17 14.32 0.59 o -2 6 1 0.00 -0.36 0.36 o -1 6 1 713.95 721.04 29.14 o 0 6 1 810.32 804.94 36.67 o 1 6 1 14.52 22.80 0.88 o 2 6 1 143.83 172.78 4.10 o 3 6 1 52.19 49.72 0.93 o 4 6 1 50.79 55.84 1.81 o 5 6 1 11.56 11.36 0.99 o -6 7 1 32.95 40.37 2.34 o -5 7 1 63.81 60.83 1.76 o -4 7 1 827.85 888.57 18.17 o -3 7 1 18.34 13.17 0.67 o -2 7 1 1472.48 1538.01 37.45 o -1 7 1 322.70 337.76 11.85 o 0 7 1 15.74 14.49 1.05 o 1 7 1 193.73 192.25 3.58 o 2 7 1 16.85 18.02 0.60 o 3 7 1 13.28 12.75 0.50 o 4 7 1 278.75 293.47 5.51 o 5 7 1 95.59 97.07 1.86 o -6 8 1 0.62 0.64 0.42 o -5 8 1 3.67 4.25 0.53 o -4 8 1 70.68 61.22 1.33 o -3 8 1 31.04 29.70 0.85 o -2 8 1 257.80 279.14 5.08 o -1 8 1 17.39 25.84 0.50 o 0 8 1 712.61 768.30 36.35 o 1 8 1 1.67 2.41 0.19 o 2 8 1 99.47 108.35 2.54 o 3 8 1 13.67 12.18 0.61 o 4 8 1 7.42 6.55 0.61 o 5 8 1 5.94 6.14 0.64 o -5 9 1 79.53 73.01 1.87 o -4 9 1 228.53 231.24 3.68 o -3 9 1 307.50 301.38 5.96 o -2 9 1 29.14 25.70 0.90 o -1 9 1 145.37 142.52 7.38 o 0 9 1 57.44 61.63 2.66 o 1 9 1 2.02 2.37 0.43 o 2 9 1 8.65 8.46 0.73 o 3 9 1 1.51 1.90 0.22 o 4 9 1 5.14 5.26 0.53 o 5 9 1 4.62 5.09 0.61 o -5 10 1 0.01 -0.01 0.35 o -4 10 1 30.55 25.15 1.44 o -3 10 1 141.70 140.69 1.96 o -2 10 1 14.82 10.89 0.54 o -1 10 1 170.07 181.30 10.32 o 0 10 1 43.72 52.99 1.38 o 1 10 1 113.53 122.42 6.14 o 2 10 1 32.40 31.11 0.84 o 3 10 1 17.87 17.63 0.88 o 4 10 1 27.75 25.09 1.40 o 5 10 1 20.13 15.07 1.08 o -5 11 1 2.84 3.88 0.54 o -4 11 1 61.69 58.33 1.28 o -3 11 1 25.74 26.93 1.16 o -2 11 1 232.89 245.64 15.81 o -1 11 1 36.31 45.07 1.45 o 0 11 1 224.89 248.99 12.78 o 1 11 1 56.14 57.55 2.61 o 2 11 1 65.14 63.43 2.87 o 3 11 1 149.37 148.60 3.34 o 4 11 1 0.00 0.15 0.49 o 5 11 1 10.90 15.00 1.68 o -5 12 1 65.62 75.24 7.71 o -4 12 1 23.07 18.79 1.16 o -3 12 1 0.03 0.87 0.39 o -2 12 1 1.00 0.66 0.48 o -1 12 1 1.12 0.96 0.37 o 0 12 1 610.28 645.22 38.09 o 1 12 1 10.81 11.06 0.93 o 2 12 1 329.80 349.73 15.83 o 3 12 1 153.14 158.83 2.25 o 4 12 1 16.65 17.73 1.33 o -4 13 1 6.26 4.49 0.57 o -3 13 1 2.62 2.34 0.71 o -2 13 1 46.97 49.74 1.61 o -1 13 1 48.21 48.78 2.14 o 0 13 1 238.20 257.90 11.57 o 1 13 1 32.39 34.80 1.62 o 2 13 1 328.29 338.30 14.92 o 3 13 1 13.15 13.26 1.15 o 4 13 1 52.60 57.26 3.08 o -4 14 1 10.91 7.20 0.98 o -3 14 1 0.05 0.51 0.43 o -2 14 1 0.93 1.62 0.50 o -1 14 1 157.82 167.54 11.26 o 0 14 1 3.29 3.58 0.67 o 1 14 1 87.93 90.54 4.88 o 2 14 1 14.27 12.37 1.31 o 3 14 1 74.26 79.39 3.13 o 4 14 1 5.60 3.74 0.92 o -4 15 1 4.06 2.80 0.73 o -3 15 1 2.93 3.13 0.39 o -2 15 1 0.44 0.01 0.40 o -1 15 1 128.96 132.57 5.57 o 0 15 1 1.33 1.94 0.35 o 1 15 1 71.63 74.34 4.45 o 2 15 1 90.84 94.99 3.89 o 3 15 1 17.71 14.93 1.77 o -3 16 1 10.39 8.41 1.09 o -2 16 1 91.42 89.32 4.21 o -1 16 1 390.21 413.73 20.63 o 0 16 1 0.44 1.09 0.45 o 1 16 1 47.06 42.88 2.43 o 2 16 1 0.00 0.11 0.47 o 3 16 1 8.96 8.11 0.83 o -2 17 1 65.82 63.69 3.33 o -1 17 1 72.69 71.59 3.15 o 0 17 1 11.12 8.75 0.78 o 1 17 1 201.86 212.09 9.56 o 2 17 1 87.19 82.99 2.54 o -2 18 1 29.37 25.69 1.80 o -1 18 1 0.02 0.88 0.46 o 0 18 1 4.59 4.46 0.70 o 1 18 1 0.75 0.43 0.32 o -6 0 2 379.78 371.26 15.99 o -5 0 2 82.09 92.59 2.95 o -4 0 2 18.02 13.64 1.24 o -3 0 2 257.63 275.91 7.16 o -2 0 2 1771.92 1570.28 70.73 o -1 0 2 767.10 707.15 44.42 o 0 0 2 13.62 14.74 0.59 o 1 0 2 120.58 92.15 5.33 o 2 0 2 3.18 1.52 0.21 o 3 0 2 89.59 101.99 7.54 o 4 0 2 74.93 78.47 2.35 o 5 0 2 0.07 1.33 1.07 o 6 0 2 9.02 9.27 1.16 o -6 1 2 109.48 102.68 3.17 o -5 1 2 93.85 85.01 2.21 o -4 1 2 1.84 0.80 0.38 o -3 1 2 185.22 230.50 3.34 o -2 1 2 899.59 800.31 24.53 o -1 1 2 90.85 92.91 2.52 o 0 1 2 1989.48 1816.20 33.43 o 1 1 2 56.15 55.98 1.70 o 2 1 2 63.30 49.81 2.10 o 3 1 2 24.32 23.20 1.53 o 4 1 2 52.73 50.23 1.45 o 5 1 2 3.49 3.58 0.49 o 6 1 2 6.55 7.09 0.83 o -6 2 2 0.57 0.25 0.55 o -5 2 2 544.32 552.95 4.72 o -4 2 2 37.22 32.98 1.72 o -3 2 2 354.59 362.32 7.87 o -2 2 2 1667.76 1596.71 63.25 o -1 2 2 6791.41 5859.41 52.66 o 1 2 2 653.67 646.13 13.53 o 2 2 2 1042.26 1147.88 21.60 o 3 2 2 85.61 74.28 2.57 o 4 2 2 226.08 249.88 3.79 o 5 2 2 51.39 53.25 2.05 o 6 2 2 0.20 1.21 0.58 o -6 3 2 13.51 14.96 1.28 o -5 3 2 53.08 53.75 1.54 o -4 3 2 203.30 210.13 2.94 o -3 3 2 443.16 440.73 5.66 o -2 3 2 255.98 260.70 8.60 o 0 3 2 545.16 552.42 16.22 o 1 3 2 1203.50 1276.66 24.52 o 2 3 2 279.46 277.52 3.56 o 3 3 2 579.84 560.47 22.18 o 4 3 2 373.33 354.29 12.62 o 5 3 2 87.71 78.18 2.61 o -6 4 2 9.46 10.47 0.96 o -5 4 2 100.79 105.50 2.06 o -4 4 2 4.14 3.08 0.37 o -3 4 2 11.57 13.73 0.45 o -2 4 2 744.44 817.01 27.50 o -1 4 2 387.18 423.47 7.92 o 0 4 2 38.05 42.75 0.77 o 1 4 2 274.09 276.55 4.39 o 2 4 2 73.92 93.07 1.50 o 3 4 2 8.04 9.85 0.43 o 4 4 2 1.89 4.02 0.49 o 5 4 2 1.30 1.21 0.53 o -6 5 2 7.82 8.43 0.82 o -5 5 2 71.98 73.37 1.72 o -4 5 2 12.53 14.56 1.25 o -3 5 2 13.21 17.71 0.54 o -2 5 2 83.33 88.57 2.18 o -1 5 2 1424.96 1542.17 43.32 o 0 5 2 224.80 241.25 6.63 o 1 5 2 903.64 1002.73 19.99 o 2 5 2 4.29 2.94 0.27 o 3 5 2 7.69 5.21 0.41 o 4 5 2 271.27 259.08 6.67 o 5 5 2 0.15 1.33 0.59 o -6 6 2 10.60 8.89 1.10 o -5 6 2 11.70 9.99 0.82 o -4 6 2 674.80 684.76 7.28 o -3 6 2 25.76 24.19 0.56 o -2 6 2 889.33 961.16 28.93 o -1 6 2 1114.44 1226.93 50.04 o 0 6 2 1231.06 1231.54 35.51 o 1 6 2 375.80 408.87 6.34 o 2 6 2 78.74 70.92 0.91 o 3 6 2 139.78 139.36 1.73 o 4 6 2 40.72 43.44 1.89 o 5 6 2 23.26 24.56 1.58 o -6 7 2 32.02 35.63 1.67 o -5 7 2 92.35 94.13 1.95 o -4 7 2 3.97 2.57 0.22 o -3 7 2 67.64 57.68 1.55 o -2 7 2 207.88 213.18 6.34 o -1 7 2 13.81 12.27 0.84 o 0 7 2 17.49 20.30 0.88 o 1 7 2 183.19 195.04 4.11 o 2 7 2 485.72 533.46 8.51 o 3 7 2 139.71 134.34 2.74 o 4 7 2 407.81 432.14 8.89 o 5 7 2 62.41 57.06 2.25 o -6 8 2 25.70 30.94 1.75 o -5 8 2 270.96 277.79 5.14 o -4 8 2 1.46 1.16 0.18 o -3 8 2 1190.25 1256.89 29.68 o -2 8 2 631.83 636.87 15.71 o -1 8 2 367.70 392.98 15.40 o 0 8 2 1040.05 1075.20 40.82 o 1 8 2 200.71 203.57 6.03 o 2 8 2 29.56 28.97 0.75 o 3 8 2 52.11 52.30 1.03 o 4 8 2 3.40 3.16 0.41 o 5 8 2 51.25 54.49 2.04 o -5 9 2 179.44 192.64 4.11 o -4 9 2 72.78 69.09 1.60 o -3 9 2 492.83 486.00 8.38 o -2 9 2 147.68 140.14 5.70 o -1 9 2 1.92 2.49 0.22 o 0 9 2 0.58 0.69 0.16 o 1 9 2 290.29 301.56 10.60 o 2 9 2 29.14 29.13 0.93 o 3 9 2 56.27 57.34 1.23 o 4 9 2 4.78 4.76 0.54 o 5 9 2 17.49 18.09 1.40 o -5 10 2 103.44 101.12 1.95 o -4 10 2 15.07 13.31 1.17 o -3 10 2 404.37 401.37 8.87 o -2 10 2 86.24 81.73 2.99 o -1 10 2 0.25 0.95 0.43 o 0 10 2 27.16 29.38 1.19 o 1 10 2 4.90 5.01 0.54 o 2 10 2 8.16 8.38 0.63 o 3 10 2 10.32 8.16 0.53 o 4 10 2 8.03 6.37 0.59 o 5 10 2 0.42 0.45 0.47 o -5 11 2 2.65 3.56 0.47 o -4 11 2 80.99 81.65 1.81 o -3 11 2 193.87 191.87 5.20 o -2 11 2 275.72 262.97 12.78 o -1 11 2 115.13 116.48 5.80 o 0 11 2 48.93 51.59 2.19 o 1 11 2 442.21 456.97 28.29 o 2 11 2 362.59 375.67 18.19 o 3 11 2 112.92 116.51 2.45 o 4 11 2 6.21 6.98 0.65 o -5 12 2 31.72 31.58 2.07 o -4 12 2 45.33 40.99 1.57 o -3 12 2 14.08 12.75 0.74 o -2 12 2 19.57 15.42 1.02 o -1 12 2 1.89 1.88 0.76 o 0 12 2 183.76 184.30 8.84 o 1 12 2 93.53 89.50 6.63 o 2 12 2 4.27 4.66 0.51 o 3 12 2 9.44 8.49 0.64 o 4 12 2 59.04 59.58 1.84 o -4 13 2 13.68 14.63 0.92 o -3 13 2 7.68 8.36 0.85 o -2 13 2 385.64 406.33 20.49 o -1 13 2 334.90 355.87 17.77 o 0 13 2 34.90 40.36 1.88 o 1 13 2 436.34 459.88 26.50 o 2 13 2 68.15 65.74 2.04 o 3 13 2 2.14 1.91 0.49 o 4 13 2 33.99 38.77 2.74 o -4 14 2 16.97 15.10 1.17 o -3 14 2 5.43 4.60 0.53 o -2 14 2 1.77 1.41 0.99 o -1 14 2 1.78 1.37 0.84 o 0 14 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