#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2015507.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_2015507_Fobs loop_ _publ_author_name 'Ravikumar, Krishnan' 'Sridhar, Balasubramanian' _publ_section_title ; Moxifloxacinium chloride--water--methanol (2/1/1), a novel antibacterial agent ; _journal_coeditor_code LN3009 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o478 _journal_page_last o482 _journal_volume 62 _journal_year 2006 _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 92.007 _cell_angle_gamma 90.000 _cell_length_a 6.8285 _cell_length_b 20.9288 _cell_length_c 15.3574 _exptl_crystal_F_000 976.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file ln3009Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AX21m in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 201.70 _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 0 -24 0 36.43 54.96 22.81 o 1 -24 0 40.49 65.44 16.96 o 2 -24 0 3.67 25.85 18.54 o 1 -23 0 30.10 37.17 14.07 o 2 -23 0 1.94 6.55 17.24 o 3 -23 0 10.64 17.94 26.07 o 0 -22 0 73.58 98.31 27.54 o 1 -22 0 106.71 109.12 19.27 o 2 -22 0 105.10 82.54 26.12 o 3 -22 0 22.99 25.95 36.41 o 1 -21 0 121.19 105.16 18.49 o 2 -21 0 16.90 15.42 14.43 o 3 -21 0 212.66 162.31 36.04 o 4 -21 0 7.01 43.46 22.96 o 0 -20 0 1580.49 1399.56 102.40 o 1 -20 0 10.70 17.60 12.59 o 2 -20 0 198.97 212.40 30.01 o 3 -20 0 137.25 154.10 33.19 o 4 -20 0 83.21 121.19 31.58 o 1 -19 0 101.11 118.89 18.72 o 2 -19 0 42.18 63.32 19.47 o 3 -19 0 69.26 77.70 27.03 o 4 -19 0 10.26 10.01 18.22 o 5 -19 0 6.74 24.87 19.00 o 0 -18 0 264.24 289.81 35.28 o 1 -18 0 27.34 26.65 12.15 o 2 -18 0 312.83 322.02 30.61 o 3 -18 0 17.74 20.05 17.81 o 4 -18 0 44.92 42.53 20.33 o 5 -18 0 84.71 112.85 28.37 o 1 -17 0 6.67 5.80 9.84 o 2 -17 0 253.56 283.90 41.27 o 3 -17 0 43.02 43.19 22.69 o 4 -17 0 78.00 108.51 28.55 o 5 -17 0 17.90 39.83 18.63 o 0 -16 0 41.23 64.80 19.94 o 1 -16 0 373.09 400.13 30.86 o 2 -16 0 1006.34 988.55 46.72 o 3 -16 0 101.04 93.11 20.44 o 4 -16 0 1.48 24.41 17.24 o 5 -16 0 56.05 69.14 24.57 o 6 -16 0 12.06 38.52 21.30 o 1 -15 0 845.04 840.01 39.77 o 2 -15 0 247.64 259.21 21.92 o 3 -15 0 84.46 91.04 20.75 o 4 -15 0 212.53 218.45 34.63 o 5 -15 0 3.26 19.59 17.61 o 6 -15 0 20.67 40.81 26.48 o 0 -14 0 420.89 379.19 31.13 o 1 -14 0 61.89 73.83 12.79 o 2 -14 0 437.55 429.32 23.42 o 3 -14 0 350.02 353.54 28.24 o 4 -14 0 58.74 92.28 24.91 o 5 -14 0 48.71 76.47 34.75 o 6 -14 0 44.37 113.79 35.38 o 1 -13 0 56.05 65.75 12.61 o 2 -13 0 211.12 211.63 23.75 o 3 -13 0 84.64 95.00 19.17 o 4 -13 0 224.35 258.59 35.34 o 5 -13 0 131.79 172.39 58.13 o 6 -13 0 9.68 3.69 11.52 o 0 -12 0 607.09 605.23 35.47 o 1 -12 0 532.43 542.58 23.90 o 2 -12 0 344.95 304.06 23.85 o 3 -12 0 332.38 344.07 26.09 o 4 -12 0 77.81 67.35 26.35 o 5 -12 0 3.38 3.29 9.71 o 6 -12 0 29.99 30.80 14.31 o 7 -12 0 27.90 50.74 23.49 o 1 -11 0 11198.35 13200.68 303.57 o 2 -11 0 1648.21 1634.91 55.25 o 3 -11 0 1385.43 1429.31 51.36 o 4 -11 0 32.36 26.36 12.16 o 5 -11 0 13.97 12.73 11.12 o 6 -11 0 94.65 120.21 19.93 o 7 -11 0 7.97 13.82 17.34 o 0 -10 0 1496.72 1589.82 60.54 o 1 -10 0 55.60 75.33 10.89 o 2 -10 0 716.71 722.34 32.15 o 3 -10 0 932.10 911.51 32.99 o 4 -10 0 658.41 695.25 39.65 o 5 -10 0 73.96 82.17 24.47 o 6 -10 0 10.44 15.18 11.48 o 7 -10 0 14.68 12.37 17.90 o 1 -9 0 4042.58 4527.43 111.61 o 2 -9 0 403.48 453.76 24.24 o 3 -9 0 255.35 196.86 27.88 o 4 -9 0 221.11 226.75 18.16 o 5 -9 0 244.46 284.62 30.24 o 6 -9 0 15.43 29.24 16.93 o 7 -9 0 49.56 36.72 19.54 o 0 -8 0 5919.01 6959.79 194.84 o 1 -8 0 1772.39 1853.20 53.40 o 2 -8 0 97.23 98.92 16.65 o 3 -8 0 32.95 27.45 7.93 o 4 -8 0 1.41 -6.56 6.64 o 5 -8 0 110.93 105.49 30.94 o 6 -8 0 36.14 33.86 17.92 o 7 -8 0 30.70 51.89 22.27 o 1 -7 0 280.31 273.35 13.33 o 2 -7 0 224.62 225.87 14.77 o 3 -7 0 1054.82 1047.12 32.04 o 4 -7 0 143.75 148.18 17.00 o 5 -7 0 29.86 23.81 10.97 o 6 -7 0 16.12 48.85 17.80 o 7 -7 0 36.26 45.68 21.60 o 0 -6 0 744.05 959.42 37.27 o 1 -6 0 23.17 22.45 5.67 o 2 -6 0 3986.42 3956.23 153.50 o 3 -6 0 485.64 499.28 20.66 o 4 -6 0 50.57 55.10 23.51 o 5 -6 0 16.86 19.41 9.56 o 6 -6 0 180.64 198.21 32.70 o 7 -6 0 4.89 29.30 18.75 o 1 -5 0 9737.50 9765.44 219.76 o 2 -5 0 333.33 304.08 14.19 o 3 -5 0 461.92 444.20 22.59 o 5 -5 0 66.84 50.10 12.54 o 6 -5 0 24.82 21.59 15.33 o 7 -5 0 11.29 41.29 38.06 o 0 -4 0 11558.31 12314.49 323.21 o 1 -4 0 23509.04 22707.57 760.88 o 2 -4 0 2690.87 2603.28 104.26 o 3 -4 0 63.26 47.53 21.74 o 5 -4 0 97.58 64.80 31.65 o 6 -4 0 11.38 3.65 15.07 o 7 -4 0 8.61 11.28 15.34 o 8 -4 0 9.91 10.57 17.32 o 1 -3 0 609.20 633.38 27.32 o 2 -3 0 1116.36 1135.76 37.00 o 3 -3 0 500.75 314.45 41.37 o 4 -3 0 220.13 183.29 26.89 o 5 -3 0 75.25 71.24 26.66 o 6 -3 0 91.15 36.31 33.62 o 7 -3 0 4.59 16.65 15.43 o 8 -3 0 8.69 18.45 18.17 o 0 -2 0 11898.19 14325.70 369.90 o 1 -2 0 788.82 736.65 25.74 o 2 -2 0 4288.45 4662.99 115.42 o 3 -2 0 5.10 1.61 4.77 o 4 -2 0 55.04 25.40 28.31 o 6 -2 0 24.43 14.56 14.01 o 7 -2 0 5.57 -0.85 13.09 o 8 -2 0 9.00 21.00 19.24 o 1 -1 0 1011.46 1066.65 32.41 o 5 -1 0 96.69 64.69 41.09 o 6 -1 0 15.18 11.03 15.20 o 7 -1 0 46.45 22.62 30.62 o 8 -1 0 15.36 21.24 19.50 o 1 0 0 11278.98 9608.40 386.44 o 5 0 0 195.21 7.45 28.55 o 6 0 0 44.11 24.21 35.58 o 7 0 0 1.89 9.02 15.15 o 8 0 0 24.44 24.64 17.48 o 1 1 0 996.23 1069.10 36.20 o 4 1 0 232.40 88.13 36.00 o 5 1 0 95.67 49.60 22.12 o 6 1 0 14.95 2.89 14.48 o 7 1 0 47.31 34.53 19.35 o 8 1 0 15.07 10.66 21.31 o 0 2 0 11915.11 14558.45 468.36 o 1 2 0 784.87 735.56 19.07 o 2 2 0 4285.92 4484.65 98.07 o 3 2 0 6.58 1.83 4.05 o 4 2 0 48.36 31.05 18.69 o 5 2 0 1238.68 335.96 48.41 o 6 2 0 23.73 27.34 35.17 o 7 2 0 5.45 -0.59 12.93 o 8 2 0 8.97 13.02 17.84 o 1 3 0 603.28 609.38 17.63 o 2 3 0 1095.30 1083.18 70.13 o 3 3 0 479.73 479.53 34.75 o 4 3 0 224.92 109.93 67.06 o 5 3 0 78.97 40.61 26.05 o 6 3 0 89.29 85.19 73.23 o 7 3 0 4.77 7.03 14.87 o 8 3 0 8.63 15.23 17.21 o 0 4 0 11533.69 12895.19 410.44 o 1 4 0 23502.54 22524.70 895.76 o 2 4 0 2676.33 2614.04 104.26 o 3 4 0 65.10 59.93 20.96 o 5 4 0 99.86 41.64 33.32 o 6 4 0 10.79 1.07 19.24 o 7 4 0 9.36 19.56 16.58 o 8 4 0 9.83 0.61 14.37 o 1 5 0 9681.98 10329.75 516.56 o 2 5 0 317.09 297.48 25.86 o 3 5 0 485.05 485.74 36.82 o 5 5 0 69.49 38.45 18.41 o 6 5 0 24.63 2.48 49.65 o 7 5 0 10.39 1.58 12.66 o 0 6 0 755.33 1010.78 49.24 o 1 6 0 21.39 30.51 7.46 o 3 6 0 499.59 500.32 21.96 o 4 6 0 51.11 20.59 16.26 o 5 6 0 13.96 11.05 15.38 o 6 6 0 180.36 170.26 123.30 o 7 6 0 4.59 2.32 11.53 o 1 7 0 284.74 304.71 18.28 o 2 7 0 213.50 194.32 14.20 o 3 7 0 1072.49 1070.50 37.82 o 4 7 0 136.56 95.40 56.06 o 5 7 0 28.69 9.10 35.79 o 6 7 0 16.02 17.70 21.10 o 7 7 0 35.20 24.06 25.03 o 0 8 0 5954.64 7277.36 249.49 o 1 8 0 1763.33 2077.48 60.99 o 2 8 0 85.73 77.00 12.95 o 3 8 0 34.31 28.79 11.08 o 4 8 0 1.72 -0.48 9.57 o 5 8 0 107.26 74.94 55.44 o 6 8 0 38.33 22.42 23.79 o 7 8 0 29.35 17.27 37.03 o 1 9 0 4028.83 4989.54 126.09 o 2 9 0 423.42 473.23 20.40 o 3 9 0 241.63 202.62 16.55 o 4 9 0 216.55 199.01 31.86 o 5 9 0 247.47 218.46 36.82 o 6 9 0 14.94 10.34 13.90 o 7 9 0 50.30 26.98 18.00 o 0 10 0 1474.17 1677.32 79.44 o 1 10 0 55.02 62.45 12.28 o 2 10 0 731.24 753.05 27.78 o 3 10 0 931.23 882.31 46.86 o 4 10 0 662.10 566.38 58.54 o 5 10 0 69.61 83.58 27.31 o 6 10 0 9.75 -1.61 17.17 o 7 10 0 14.63 15.69 22.55 o 1 11 0 11152.22 13552.05 390.99 o 2 11 0 1662.10 1767.95 134.26 o 3 11 0 1409.55 1470.71 44.59 o 4 11 0 30.24 15.83 13.65 o 5 11 0 12.97 4.02 13.55 o 6 11 0 94.45 51.06 47.37 o 7 11 0 8.87 20.38 17.66 o 0 12 0 572.57 587.93 45.10 o 1 12 0 534.91 545.40 31.29 o 2 12 0 345.52 328.62 25.57 o 3 12 0 328.96 303.95 17.48 o 4 12 0 79.89 79.92 16.07 o 5 12 0 4.13 0.01 11.90 o 6 12 0 28.34 6.28 16.10 o 7 12 0 28.14 21.83 38.06 o 1 13 0 58.94 72.73 15.36 o 2 13 0 207.90 180.85 21.65 o 3 13 0 90.73 85.62 13.94 o 4 13 0 229.37 266.65 28.96 o 5 13 0 128.99 131.57 34.34 o 6 13 0 9.67 8.69 19.03 o 0 14 0 432.82 455.12 42.20 o 1 14 0 64.80 43.38 14.19 o 2 14 0 428.06 455.44 31.56 o 3 14 0 349.66 326.49 29.84 o 4 14 0 58.68 69.10 18.14 o 5 14 0 48.97 59.86 18.55 o 6 14 0 44.08 49.24 25.65 o 1 15 0 851.52 874.78 59.17 o 2 15 0 240.69 224.61 25.89 o 3 15 0 81.56 77.58 19.45 o 4 15 0 216.53 231.67 29.39 o 5 15 0 3.37 10.76 13.75 o 6 15 0 20.37 38.04 16.53 o 0 16 0 48.64 67.85 24.00 o 1 16 0 363.01 349.39 40.75 o 2 16 0 1004.90 925.30 77.16 o 3 16 0 104.08 99.86 20.88 o 4 16 0 1.13 10.02 12.86 o 5 16 0 56.45 68.92 21.03 o 6 16 0 12.03 34.85 17.25 o 1 17 0 7.81 -4.06 12.25 o 2 17 0 255.81 246.33 28.51 o 3 17 0 43.13 68.09 18.79 o 4 17 0 77.72 86.57 21.04 o 5 17 0 18.20 24.10 16.53 o 0 18 0 274.82 226.73 38.89 o 1 18 0 26.05 33.54 15.79 o 2 18 0 311.92 271.70 39.31 o 3 18 0 19.00 2.91 12.72 o 4 18 0 43.67 63.52 19.50 o 5 18 0 83.63 119.42 26.03 o 1 19 0 98.46 98.81 22.48 o 2 19 0 42.30 45.16 17.73 o 3 19 0 69.83 58.34 19.62 o 4 19 0 10.61 11.01 24.00 o 5 19 0 7.05 9.75 14.46 o 0 20 0 1589.48 1478.72 96.40 o 1 20 0 9.82 27.46 16.53 o 2 20 0 195.12 174.01 21.90 o 3 20 0 136.14 152.72 27.79 o 4 20 0 81.56 90.99 24.69 o 1 21 0 123.31 117.63 25.31 o 2 21 0 17.56 26.64 13.01 o 3 21 0 209.77 209.79 31.58 o 4 21 0 6.45 18.43 16.35 o 0 22 0 77.67 102.61 36.00 o 1 22 0 106.68 121.53 26.21 o 2 22 0 102.91 91.26 24.27 o 3 22 0 23.18 29.62 18.28 o 1 23 0 29.97 14.60 16.48 o 2 23 0 2.06 4.14 16.67 o 3 23 0 10.63 9.41 16.81 o 0 24 0 36.14 38.89 26.07 o 1 24 0 41.98 52.67 20.90 o 2 24 0 3.10 0.41 15.34 o -2 -24 1 56.58 54.89 24.22 o -1 -24 1 0.97 7.62 12.80 o 0 -24 1 37.88 75.47 17.80 o 1 -24 1 46.64 69.71 21.29 o 2 -24 1 65.54 60.46 24.41 o -3 -23 1 10.41 12.16 19.75 o -2 -23 1 17.11 19.68 16.02 o -1 -23 1 94.64 72.41 17.54 o 0 -23 1 35.94 60.54 16.42 o 1 -23 1 70.11 91.90 23.41 o 2 -23 1 15.73 30.13 19.23 o 3 -23 1 18.30 23.88 20.07 o -3 -22 1 11.87 15.23 19.82 o -2 -22 1 95.15 94.63 28.16 o -1 -22 1 23.06 47.01 14.62 o 0 -22 1 91.74 90.22 20.19 o 1 -22 1 3.80 19.02 18.82 o 2 -22 1 51.99 48.48 22.86 o 3 -22 1 36.02 36.60 30.20 o -4 -21 1 112.46 115.05 32.95 o -3 -21 1 95.32 96.34 30.07 o -2 -21 1 197.83 200.91 40.80 o -1 -21 1 8.19 7.63 12.18 o 0 -21 1 261.33 224.07 24.02 o 1 -21 1 160.54 168.25 22.21 o 2 -21 1 5.35 -0.32 13.87 o 3 -21 1 41.65 45.26 31.44 o 4 -21 1 74.68 71.52 26.16 o -4 -20 1 108.03 109.00 31.78 o -3 -20 1 36.78 52.01 45.51 o -2 -20 1 729.52 707.86 43.06 o -1 -20 1 116.35 113.93 19.14 o 0 -20 1 34.80 35.01 14.16 o 1 -20 1 479.83 535.51 30.43 o 2 -20 1 89.66 76.06 24.93 o 3 -20 1 28.42 50.92 22.45 o 4 -20 1 5.24 23.56 21.30 o -5 -19 1 15.26 34.97 21.80 o -4 -19 1 263.50 285.32 43.23 o -3 -19 1 64.93 55.20 24.80 o -2 -19 1 369.39 329.84 37.38 o -1 -19 1 111.32 115.04 18.36 o 0 -19 1 508.75 522.38 29.53 o 1 -19 1 254.16 252.25 24.15 o 2 -19 1 74.28 93.90 22.76 o 3 -19 1 13.79 29.32 20.74 o 4 -19 1 2.22 8.70 17.34 o 5 -19 1 14.77 28.07 20.26 o -5 -18 1 16.04 5.78 17.69 o -4 -18 1 50.04 80.10 26.53 o -3 -18 1 177.85 214.69 29.19 o -2 -18 1 174.60 152.15 19.51 o -1 -18 1 305.13 328.59 25.43 o 0 -18 1 147.60 154.33 20.19 o 1 -18 1 75.96 87.95 15.75 o 2 -18 1 41.37 42.74 18.49 o 3 -18 1 99.21 126.16 29.37 o 4 -18 1 26.92 29.42 19.51 o 5 -18 1 22.92 11.11 17.56 o -5 -17 1 118.97 163.36 33.10 o -4 -17 1 35.41 36.80 21.01 o -3 -17 1 506.20 530.18 35.69 o -2 -17 1 32.90 37.48 12.52 o -1 -17 1 22.59 29.55 11.62 o 0 -17 1 155.93 131.08 18.38 o 1 -17 1 53.57 70.15 14.64 o 2 -17 1 236.71 254.15 30.14 o 3 -17 1 140.72 120.16 38.06 o 4 -17 1 1.69 4.68 15.65 o 5 -17 1 12.61 12.99 26.27 o -6 -16 1 2.12 8.58 17.14 o -5 -16 1 51.12 67.81 23.56 o -4 -16 1 10.61 23.35 18.11 o -3 -16 1 52.72 66.99 18.91 o -2 -16 1 200.17 203.36 20.16 o -1 -16 1 1240.89 1252.07 51.60 o 0 -16 1 132.45 156.93 18.49 o 1 -16 1 36.00 33.78 12.96 o 2 -16 1 610.61 593.33 36.10 o 3 -16 1 90.23 81.19 25.05 o 4 -16 1 241.81 245.67 36.87 o 5 -16 1 2.69 20.89 18.09 o 6 -16 1 47.03 64.76 26.38 o -6 -15 1 20.09 36.21 20.40 o -5 -15 1 36.34 37.81 21.72 o -4 -15 1 27.39 50.09 29.58 o -3 -15 1 648.53 603.02 36.41 o -2 -15 1 531.56 509.36 25.74 o -1 -15 1 363.63 343.57 22.43 o 0 -15 1 720.40 762.82 31.53 o 1 -15 1 147.93 188.44 23.95 o 2 -15 1 283.41 313.16 29.60 o 3 -15 1 42.65 48.93 22.78 o 4 -15 1 95.48 104.03 31.65 o 5 -15 1 53.52 74.40 25.59 o 6 -15 1 21.72 75.64 24.64 o -6 -14 1 41.11 45.00 21.30 o -5 -14 1 101.17 191.02 56.27 o -4 -14 1 476.43 497.58 42.34 o -3 -14 1 157.22 179.79 24.56 o -2 -14 1 215.27 235.36 23.39 o -1 -14 1 429.74 413.07 23.16 o 0 -14 1 21.33 22.38 9.35 o 1 -14 1 118.96 120.22 15.37 o 2 -14 1 166.86 191.77 23.71 o 3 -14 1 97.12 90.13 23.89 o 4 -14 1 279.71 340.04 39.59 o 5 -14 1 76.83 109.93 70.54 o 6 -14 1 27.68 55.53 24.60 o -6 -13 1 59.15 91.46 19.98 o -5 -13 1 9.02 27.93 17.09 o -4 -13 1 640.04 694.06 48.52 o -3 -13 1 175.46 174.28 23.35 o -2 -13 1 353.59 344.67 20.79 o -1 -13 1 277.69 282.40 18.73 o 0 -13 1 121.23 125.65 15.12 o 1 -13 1 1171.50 1213.48 39.12 o 2 -13 1 63.26 90.65 18.07 o 3 -13 1 132.69 169.89 30.39 o 4 -13 1 12.93 11.63 21.51 o 5 -13 1 39.52 43.67 22.76 o 6 -13 1 3.13 18.25 14.01 o -7 -12 1 15.57 38.67 23.24 o -6 -12 1 66.00 108.23 19.90 o -5 -12 1 108.62 103.18 38.17 o -4 -12 1 34.00 51.30 17.74 o -3 -12 1 728.24 779.91 58.75 o -2 -12 1 845.19 840.03 30.27 o -1 -12 1 639.65 700.82 27.43 o 0 -12 1 554.86 591.40 25.08 o 1 -12 1 2006.19 2126.86 55.63 o 2 -12 1 9.81 17.32 11.90 o 3 -12 1 193.54 230.33 30.79 o 4 -12 1 136.65 119.98 22.53 o 5 -12 1 166.34 203.01 49.70 o 6 -12 1 30.98 37.84 14.79 o 7 -12 1 18.38 15.57 22.30 o -7 -11 1 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