#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:24:45 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181040 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/20/2212055.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_2212055_Fobs loop_ _publ_author_name 'Ravikumar, K.' 'Sridhar, B.' 'Prasad, K. Durga' 'Bhujanga Rao, A. K. S.' _publ_section_title ; Voriconazole, an antifungal drug ; _journal_coeditor_code BT2234 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o565 _journal_page_last o567 _journal_volume 63 _journal_year 2007 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.062 _cell_angle_gamma 90.000 _cell_length_a 7.5332 _cell_length_b 8.3492 _cell_length_c 12.9887 _exptl_crystal_F_000 360.00 _reflns_d_resolution_high 0.8410 _cod_data_source_file bt2234Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AI03m in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 97.07 _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' 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 3.49 3.14 0.45 o 2 0 0 164.34 276.77 20.86 o 3 0 0 110.43 119.50 8.52 o 4 0 0 216.34 192.54 7.13 o 5 0 0 57.98 47.85 2.04 o 6 0 0 25.79 29.92 2.67 o 7 0 0 34.60 31.06 1.74 o 8 0 0 7.33 10.89 1.18 o 1 1 0 1962.71 2131.91 42.17 o 2 1 0 3708.68 3980.26 102.26 o 3 1 0 177.67 166.43 3.39 o 4 1 0 54.38 105.34 4.35 o 5 1 0 127.55 122.60 3.10 o 6 1 0 34.34 44.74 1.96 o 7 1 0 10.78 14.15 1.24 o 8 1 0 5.25 6.92 0.78 o 0 2 0 9421.81 21607.97 926.35 o 1 2 0 1444.67 2065.05 61.97 o 2 2 0 102.25 145.10 7.40 o 3 2 0 478.99 544.67 11.67 o 4 2 0 203.71 208.01 4.62 o 5 2 0 91.36 84.29 2.04 o 6 2 0 138.24 126.81 3.22 o 7 2 0 31.08 33.36 1.50 o 8 2 0 2.71 3.86 0.89 o 1 3 0 173.49 282.60 26.13 o 2 3 0 540.36 723.79 15.34 o 3 3 0 187.16 220.75 4.82 o 4 3 0 109.18 178.42 4.30 o 5 3 0 36.36 39.70 1.19 o 6 3 0 43.15 39.88 2.46 o 7 3 0 7.27 7.39 0.87 o 8 3 0 14.16 13.44 1.26 o 0 4 0 867.61 1650.28 49.88 o 1 4 0 158.31 269.17 11.96 o 2 4 0 84.11 123.12 7.40 o 3 4 0 462.12 596.36 12.82 o 4 4 0 24.41 35.09 2.46 o 5 4 0 26.23 27.57 1.12 o 6 4 0 56.35 55.40 2.51 o 7 4 0 0.91 0.84 0.63 o 8 4 0 0.32 0.21 0.61 o 1 5 0 81.12 137.86 3.91 o 2 5 0 203.76 284.89 7.23 o 3 5 0 118.71 113.48 2.50 o 4 5 0 127.38 156.55 5.45 o 5 5 0 162.16 152.02 3.58 o 6 5 0 4.75 7.37 0.66 o 7 5 0 6.60 6.39 1.13 o 0 6 0 123.50 196.75 7.96 o 1 6 0 20.23 26.81 1.78 o 2 6 0 147.45 190.04 6.52 o 3 6 0 327.11 362.10 8.79 o 4 6 0 94.90 100.11 2.49 o 5 6 0 35.52 35.76 1.82 o 6 6 0 18.75 19.36 0.95 o 7 6 0 0.17 0.04 0.75 o 1 7 0 524.81 794.61 30.37 o 2 7 0 71.45 97.82 4.09 o 3 7 0 64.12 71.74 3.05 o 4 7 0 3.41 4.42 1.18 o 5 7 0 18.65 16.29 1.04 o 6 7 0 20.41 16.60 1.09 o 0 8 0 256.05 337.78 10.71 o 1 8 0 41.36 50.98 1.64 o 2 8 0 11.17 14.40 1.07 o 3 8 0 6.19 5.23 1.25 o 4 8 0 8.99 12.53 1.26 o 5 8 0 5.58 6.31 0.93 o 1 9 0 16.55 21.66 2.17 o 2 9 0 17.45 26.43 1.70 o 3 9 0 1.97 3.56 1.78 o -8 0 1 26.17 24.24 1.66 o -7 0 1 2.67 3.88 0.83 o -6 0 1 100.78 91.19 3.10 o -5 0 1 30.89 32.69 1.37 o -4 0 1 37.44 41.31 1.91 o -3 0 1 16.02 13.07 1.04 o -2 0 1 1999.10 1782.19 46.73 o -1 0 1 1070.25 933.36 28.12 o 0 0 1 97.18 69.97 3.81 o 1 0 1 893.33 761.86 22.92 o 2 0 1 6291.91 6095.67 230.66 o 3 0 1 1108.02 1013.26 30.66 o 4 0 1 7.04 5.77 0.63 o 5 0 1 78.64 73.67 2.50 o 6 0 1 22.74 18.02 1.07 o 7 0 1 6.49 3.99 0.95 o 8 0 1 0.12 0.39 0.86 o -8 1 1 26.03 25.38 1.06 o -7 1 1 66.54 57.82 1.70 o -6 1 1 54.33 61.74 1.75 o -5 1 1 17.62 27.61 1.94 o -4 1 1 639.51 642.91 13.80 o -3 1 1 193.46 178.08 3.62 o -2 1 1 989.48 1079.56 22.74 o -1 1 1 3703.60 4070.67 108.23 o 0 1 1 618.00 758.92 32.63 o 1 1 1 576.49 590.34 12.87 o 2 1 1 5466.44 5420.05 114.75 o 3 1 1 22.30 21.26 0.60 o 4 1 1 246.99 238.95 5.80 o 5 1 1 7.57 8.07 0.59 o 6 1 1 19.85 18.17 0.84 o 7 1 1 9.80 9.82 0.69 o 8 1 1 16.43 15.67 1.00 o -8 2 1 7.44 10.00 0.93 o -7 2 1 50.85 46.75 1.47 o -6 2 1 34.71 33.76 1.17 o -5 2 1 16.31 22.04 1.52 o -4 2 1 57.32 69.12 1.83 o -3 2 1 881.17 882.41 20.30 o -2 2 1 561.83 678.35 16.21 o -1 2 1 727.77 899.36 27.92 o 0 2 1 46.03 59.44 1.75 o 1 2 1 1157.15 1368.90 41.94 o 2 2 1 417.58 423.42 11.26 o 3 2 1 192.01 183.94 4.00 o 4 2 1 409.86 404.23 8.11 o 5 2 1 7.68 7.17 0.50 o 6 2 1 72.86 59.15 1.95 o 7 2 1 24.47 25.12 1.03 o 8 2 1 2.00 1.19 0.61 o -8 3 1 5.73 8.84 0.89 o -7 3 1 10.32 9.82 0.75 o -6 3 1 30.82 28.23 1.09 o -5 3 1 20.23 22.52 1.05 o -4 3 1 500.09 564.74 12.44 o -3 3 1 200.11 253.97 5.55 o -2 3 1 703.44 846.53 18.21 o -1 3 1 167.18 246.83 6.69 o 0 3 1 36.12 44.55 1.15 o 1 3 1 289.69 394.04 7.89 o 2 3 1 512.54 615.10 14.50 o 3 3 1 79.65 84.23 2.52 o 4 3 1 87.90 83.13 2.00 o 5 3 1 46.15 40.28 1.45 o 6 3 1 33.02 31.25 1.11 o 7 3 1 16.61 15.63 1.02 o 8 3 1 4.86 5.70 0.72 o -8 4 1 0.69 -0.12 0.64 o -7 4 1 4.90 4.08 0.67 o -6 4 1 60.95 60.95 1.74 o -5 4 1 6.49 6.17 0.94 o -4 4 1 128.37 136.36 3.17 o -3 4 1 314.48 382.63 8.40 o -2 4 1 731.59 991.29 23.08 o -1 4 1 537.66 895.95 19.06 o 0 4 1 23.71 34.40 0.99 o 1 4 1 40.94 43.00 1.21 o 2 4 1 209.40 223.30 5.79 o 3 4 1 144.99 154.23 3.51 o 4 4 1 286.33 278.07 6.32 o 5 4 1 0.94 0.84 0.48 o 6 4 1 59.36 54.73 2.22 o 7 4 1 32.88 30.27 1.21 o -7 5 1 7.67 11.04 1.01 o -6 5 1 20.44 19.13 0.91 o -5 5 1 9.11 11.58 1.53 o -4 5 1 238.71 286.97 6.98 o -3 5 1 10.31 11.58 1.11 o -2 5 1 379.74 479.36 11.39 o -1 5 1 78.73 109.33 2.58 o 0 5 1 39.72 48.39 1.30 o 1 5 1 4.44 5.62 0.45 o 2 5 1 92.55 97.50 2.95 o 3 5 1 18.29 18.87 0.83 o 4 5 1 287.74 276.89 6.27 o 5 5 1 27.62 23.71 0.96 o 6 5 1 0.18 -0.73 0.49 o 7 5 1 9.18 9.39 1.64 o -7 6 1 5.00 6.45 0.78 o -6 6 1 15.00 14.91 0.97 o -5 6 1 11.61 18.52 1.69 o -4 6 1 170.17 159.93 3.73 o -3 6 1 38.23 47.30 2.72 o -2 6 1 327.95 424.19 10.18 o -1 6 1 102.72 150.05 3.27 o 0 6 1 0.18 -0.16 0.38 o 1 6 1 10.75 13.01 0.68 o 2 6 1 27.41 29.65 1.19 o 3 6 1 505.67 539.13 11.68 o 4 6 1 64.92 58.47 2.19 o 5 6 1 82.57 68.83 2.10 o 6 6 1 9.51 8.49 0.86 o -6 7 1 13.09 11.47 0.94 o -5 7 1 0.08 1.06 0.74 o -4 7 1 29.35 44.61 3.39 o -3 7 1 152.98 159.20 3.74 o -2 7 1 10.62 11.90 0.94 o -1 7 1 588.65 840.80 16.91 o 0 7 1 78.53 104.88 3.28 o 1 7 1 122.52 150.66 5.31 o 2 7 1 216.63 255.81 7.69 o 3 7 1 57.58 59.06 1.95 o 4 7 1 8.21 8.94 1.21 o 5 7 1 1.19 0.58 0.65 o 6 7 1 4.16 3.35 0.94 o -5 8 1 6.15 8.35 1.86 o -4 8 1 63.05 53.05 2.11 o -3 8 1 3.57 4.27 0.78 o -2 8 1 67.17 72.80 1.88 o -1 8 1 26.58 32.03 1.96 o 0 8 1 28.39 44.88 3.16 o 1 8 1 175.99 218.61 6.15 o 2 8 1 86.09 94.03 4.01 o 3 8 1 38.26 30.01 1.37 o 4 8 1 3.77 3.41 0.85 o 5 8 1 10.41 10.39 1.15 o -3 9 1 14.59 16.03 1.82 o -2 9 1 3.60 2.76 1.34 o -1 9 1 15.84 19.65 1.51 o 0 9 1 25.75 29.37 1.53 o 1 9 1 2.43 4.81 0.95 o 2 9 1 8.63 8.80 2.15 o 3 9 1 26.08 25.66 1.52 o -8 0 2 13.97 14.64 1.34 o -7 0 2 9.03 10.41 1.08 o -6 0 2 65.76 62.66 2.28 o -5 0 2 59.41 53.70 1.93 o -4 0 2 76.46 80.20 2.62 o -3 0 2 19.17 20.55 0.70 o -2 0 2 1016.12 1011.19 26.52 o -1 0 2 255.25 221.54 5.90 o 0 0 2 2958.11 2780.61 85.74 o 1 0 2 7144.71 6384.35 167.49 o 2 0 2 4751.98 4246.95 127.61 o 3 0 2 101.86 86.21 2.75 o 4 0 2 79.02 63.11 1.88 o 5 0 2 21.18 17.13 0.98 o 6 0 2 2.27 2.33 0.59 o 7 0 2 0.32 0.02 0.78 o 8 0 2 7.38 9.18 1.18 o -8 1 2 13.28 16.85 0.92 o -7 1 2 25.01 22.28 1.08 o -6 1 2 3.19 8.52 1.79 o -5 1 2 134.95 122.10 2.73 o -4 1 2 207.08 202.68 4.12 o -3 1 2 102.57 98.47 2.05 o -2 1 2 422.66 386.28 8.29 o -1 1 2 2926.82 2873.67 61.17 o 0 1 2 1617.31 1749.90 40.34 o 1 1 2 1417.71 1374.27 36.49 o 2 1 2 2107.68 2026.40 40.37 o 3 1 2 233.54 219.87 4.18 o 4 1 2 226.84 212.09 4.32 o 5 1 2 19.60 18.21 0.72 o 6 1 2 9.33 10.28 0.72 o 7 1 2 2.29 2.07 0.54 o 8 1 2 6.34 4.99 0.77 o -8 2 2 7.45 12.51 1.25 o -7 2 2 1.15 8.98 1.44 o -6 2 2 7.72 10.06 0.65 o -5 2 2 130.84 120.77 2.78 o -4 2 2 160.61 170.65 3.51 o -3 2 2 41.28 47.98 2.14 o -2 2 2 1144.27 1211.36 24.14 o -1 2 2 246.65 256.57 5.17 o 0 2 2 742.53 891.56 23.92 o 1 2 2 402.04 405.92 10.02 o 2 2 2 2662.94 2772.95 60.25 o 3 2 2 1491.72 1471.97 29.04 o 4 2 2 422.35 373.44 7.51 o 5 2 2 50.53 38.68 1.37 o 6 2 2 57.07 51.21 1.53 o 7 2 2 3.69 3.27 0.59 o 8 2 2 3.61 4.24 0.69 o -8 3 2 9.96 14.79 0.95 o -7 3 2 16.93 15.94 0.89 o -6 3 2 20.21 23.47 0.99 o -5 3 2 49.20 50.53 1.39 o -4 3 2 360.59 382.27 8.27 o -3 3 2 234.08 249.42 5.06 o -2 3 2 1305.72 1572.56 37.37 o -1 3 2 368.43 462.07 10.03 o 0 3 2 727.77 941.17 19.11 o 1 3 2 901.78 1014.70 21.80 o 2 3 2 628.20 648.99 15.52 o 3 3 2 205.96 205.78 4.20 o 4 3 2 31.11 28.73 0.92 o 5 3 2 45.48 39.31 1.21 o 6 3 2 109.70 93.25 2.79 o 7 3 2 15.33 14.37 0.87 o 8 3 2 15.30 15.00 1.01 o -8 4 2 4.91 5.36 0.72 o -7 4 2 1.11 1.81 0.63 o -6 4 2 43.13 42.31 1.49 o -5 4 2 21.07 17.98 0.81 o -4 4 2 71.41 72.54 2.23 o -3 4 2 273.56 320.11 6.48 o -2 4 2 215.15 232.00 5.17 o -1 4 2 578.04 846.71 17.92 o 0 4 2 15.51 19.78 0.72 o 1 4 2 450.18 548.62 11.04 o 2 4 2 241.08 261.00 5.30 o 3 4 2 138.03 123.95 2.85 o 4 4 2 11.12 10.40 0.61 o 5 4 2 60.03 53.25 1.64 o 6 4 2 67.86 60.58 3.49 o 7 4 2 19.95 19.56 1.18 o -7 5 2 14.17 19.24 1.04 o -6 5 2 8.17 8.21 0.70 o -5 5 2 10.84 12.20 0.71 o -4 5 2 503.44 501.44 10.89 o -3 5 2 42.58 46.56 1.45 o -2 5 2 7.07 11.89 0.71 o -1 5 2 35.38 39.87 1.02 o 0 5 2 281.14 371.83 9.12 o 1 5 2 54.22 58.56 1.41 o 2 5 2 156.56 167.58 3.53 o 3 5 2 65.38 57.54 1.51 o 4 5 2 35.28 28.85 1.06 o 5 5 2 24.88 23.31 1.08 o 6 5 2 12.51 12.83 0.93 o 7 5 2 24.72 22.26 1.29 o -7 6 2 2.47 2.22 0.78 o -6 6 2 0.47 1.81 0.60 o -5 6 2 63.79 56.87 1.64 o -4 6 2 10.68 20.76 1.97 o -3 6 2 16.83 18.85 2.34 o -2 6 2 172.95 189.32 4.03 o -1 6 2 19.81 21.52 0.84 o 0 6 2 3.56 4.05 0.44 o 1 6 2 92.40 111.12 2.50 o 2 6 2 69.63 70.00 2.35 o 3 6 2 77.36 72.99 2.17 o 4 6 2 51.97 48.59 1.62 o 5 6 2 32.23 32.78 1.33 o 6 6 2 23.99 20.54 1.11 o -6 7 2 1.63 1.43 0.71 o -5 7 2 27.71 20.29 1.33 o -4 7 2 103.07 102.20 2.89 o -3 7 2 16.02 18.91 1.55 o -2 7 2 20.06 22.26 0.95 o -1 7 2 111.71 123.99 3.40 o 0 7 2 272.09 349.96 8.64 o 1 7 2 128.09 145.67 3.80 o 2 7 2 12.14 12.00 0.83 o 3 7 2 39.92 35.52 1.47 o 4 7 2 71.21 63.21 2.01 o 5 7 2 7.20 5.82 0.80 o -5 8 2 21.16 19.57 1.22 o -4 8 2 10.42 14.49 1.03 o -3 8 2 1.06 0.03 0.74 o -2 8 2 0.78 0.15 0.65 o -1 8 2 17.90 18.39 1.97 o 0 8 2 120.47 132.00 4.07 o 1 8 2 88.99 95.97 5.11 o 2 8 2 2.07 1.74 1.00 o 3 8 2 71.86 68.40 2.47 o 4 8 2 10.12 9.93 1.08 o -3 9 2 4.15 2.42 1.06 o -2 9 2 15.18 13.75 1.29 o -1 9 2 0.39 0.91 0.81 o 0 9 2 17.13 17.50 1.25 o 1 9 2 30.46 34.50 1.70 o 2 9 2 6.71 7.75 1.20 o 3 9 2 6.17 5.31 1.04 o -8 0 3 3.35 6.36 1.02 o -7 0 3 0.60 0.34 0.55 o -6 0 3 12.21 13.78 1.19 o -5 0 3 7.70 10.48 0.68 o -4 0 3 241.06 216.55 5.84 o -3 0 3 142.67 130.33 4.18 o -2 0 3 1461.89 1357.91 35.67 o -1 0 3 20.84 13.57 0.59 o 0 0 3 131.82 119.64 4.42 o 1 0 3 695.98 567.06 14.92 o 2 0 3 105.64 86.76 2.38 o 3 0 3 1220.78 1179.89 31.00 o 4 0 3 23.39 19.61 0.91 o 5 0 3 187.25 167.95 5.30 o 6 0 3 4.75 4.80 0.68 o 7 0 3 4.34 4.06 0.95 o 8 0 3 4.40 3.62 1.02 o -8 1 3 26.65 27.11 1.09 o -7 1 3 4.60 6.56 0.60 o -6 1 3 150.22 132.30 3.03 o -5 1 3 11.44 15.15 0.58 o -4 1 3 65.66 66.95 1.99 o -3 1 3 83.44 72.08 1.44 o -2 1 3 687.67 617.49 13.28 o -1 1 3 1373.31 1338.84 29.09 o 0 1 3 187.04 176.96 4.73 o 1 1 3 248.69 228.96 5.48 o 2 1 3 906.66 903.97 18.01 o 3 1 3 116.77 101.98 2.12 o 4 1 3 254.78 230.31 4.42 o 5 1 3 326.90 283.79 6.92 o 6 1 3 2.08 2.05 0.52 o 7 1 3 1.89 2.76 0.58 o 8 1 3 0.12 -0.04 0.61 o -8 2 3 9.79 22.26 1.32 o -7 2 3 48.63 46.82 1.49 o -6 2 3 10.36 12.35 0.81 o -5 2 3 8.87 11.30 0.75 o -4 2 3 79.12 70.65 1.82 o -3 2 3 145.77 133.31 2.78 o -2 2 3 343.12 316.60 6.40 o -1 2 3 112.38 103.79 2.33 o 0 2 3 296.69 313.92 8.16 o 1 2 3 207.40 202.18 4.40 o 2 2 3 323.74 319.19 6.01 o 3 2 3 215.02 205.83 4.23 o 4 2 3 19.81 14.88 0.58 o 5 2 3 145.62 131.51 3.03 o 6 2 3 59.62 48.08 1.47 o 7 2 3 5.99 5.52 0.63 o 8 2 3 14.31 13.84 0.91 o -8 3 3 30.99 29.68 1.24 o -7 3 3 3.15 4.78 0.72 o -6 3 3 26.34 22.60 0.98 o -5 3 3 48.96 45.47 1.29 o -4 3 3 144.32 134.68 4.38 o -3 3 3 32.64 25.94 0.77 o -2 3 3 1151.22 1334.88 31.50 o -1 3 3 464.95 564.53 10.58 o 0 3 3 846.26 988.88 22.34 o 1 3 3 371.72 416.77 9.03 o 2 3 3 520.76 520.67 10.52 o 3 3 3 38.44 32.38 0.86 o 4 3 3 95.56 85.69 2.06 o 5 3 3 11.49 11.79 0.75 o 6 3 3 60.75 55.82 1.69 o 7 3 3 5.14 4.53 0.67 o -8 4 3 1.44 0.73 0.63 o -7 4 3 6.32 7.67 0.95 o -6 4 3 48.95 50.15 1.46 o -5 4 3 10.01 9.07 0.62 o -4 4 3 132.79 127.62 2.96 o -3 4 3 218.80 242.03 4.96 o -2 4 3 62.14 77.69 1.61 o -1 4 3 812.47 933.19 18.47 o 0 4 3 733.31 901.38 21.08 o 1 4 3 36.17 39.29 1.92 o 2 4 3 9.30 9.50 0.40 o 3 4 3 21.64 18.72 0.64 o 4 4 3 13.59 13.51 0.66 o 5 4 3 15.13 16.05 0.86 o 6 4 3 0.72 0.30 0.60 o 7 4 3 9.31 9.84 0.93 o -7 5 3 20.69 22.19 1.09 o -6 5 3 9.16 11.28 0.75 o -5 5 3 33.30 30.73 1.06 o -4 5 3 86.17 77.35 2.94 o -3 5 3 15.82 19.06 0.74 o -2 5 3 165.51 192.98 4.38 o -1 5 3 49.03 51.75 1.20 o 0 5 3 198.05 212.59 5.20 o 1 5 3 557.58 615.80 11.57 o 2 5 3 282.74 271.28 6.04 o 3 5 3 16.73 14.09 0.79 o 4 5 3 13.58 14.12 0.81 o 5 5 3 19.73 16.96 0.92 o 6 5 3 13.22 14.24 0.96 o 7 5 3 9.20 8.24 0.94 o -7 6 3 6.43 5.75 1.81 o -6 6 3 16.78 16.77 1.01 o -5 6 3 30.77 30.46 1.31 o -4 6 3 84.39 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