#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/51/2205101.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_2205101_Fobs loop_ _publ_author_name 'Yathirajan, H. S.' 'Narasimhamurthy, T.' 'Nagaraj, B.' 'Nagaraja, P.' 'Narasegowda, R. S.' 'Rathore, Ravindranath S.' _publ_section_title ; N---H^+^···Cl^{-^} and C---H···O interactions in 6-fluoro-3-(4-piperidinio)benz[d]isoxazole chloride ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o356 _journal_page_last o358 _journal_volume 61 _journal_year 2005 _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 113.109 _cell_angle_gamma 90.000 _cell_length_a 13.0198 _cell_length_b 6.6081 _cell_length_c 15.1187 _exptl_crystal_F_000 536.00 _reflns_d_resolution_high 0.7573 _[local]_cod_data_source_file kp6027Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C12H14N2OFCl in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 267.69 _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 1 0 0 1047.69 929.89 15.53 o 2 0 0 143.51 154.40 2.47 o 3 0 0 1159.30 1248.58 10.33 o 4 0 0 592.66 629.46 5.88 o 5 0 0 4668.08 5087.38 40.20 o 6 0 0 300.10 420.69 4.41 o 7 0 0 3598.96 4012.60 32.41 o 8 0 0 188.71 184.46 5.65 o 9 0 0 427.24 419.80 6.15 o 10 0 0 485.11 503.57 7.28 o 11 0 0 2256.19 2209.93 43.35 o 12 0 0 0.12 3.31 1.28 o 13 0 0 11.88 9.68 1.67 o 14 0 0 0.18 -0.99 1.82 o 15 0 0 22.43 21.85 2.44 o 1 1 0 639.62 687.14 4.10 o 2 1 0 5310.23 5738.14 31.74 o 3 1 0 3959.43 4200.73 23.40 o 4 1 0 6019.61 6545.73 36.27 o 5 1 0 750.64 894.77 5.71 o 6 1 0 395.85 394.85 3.04 o 7 1 0 2623.01 2852.65 16.68 o 8 1 0 2.91 1.56 0.48 o 9 1 0 93.64 97.38 1.84 o 10 1 0 206.18 192.13 2.80 o 11 1 0 130.97 124.95 2.62 o 12 1 0 14.45 14.55 1.25 o 13 1 0 102.38 92.59 3.86 o 14 1 0 67.35 66.54 2.69 o 15 1 0 39.72 37.55 2.13 o 0 2 0 733.47 892.42 7.70 o 1 2 0 3153.51 3420.10 19.22 o 2 2 0 2.45 1.88 0.27 o 3 2 0 912.20 985.53 6.13 o 4 2 0 208.06 291.78 2.37 o 5 2 0 611.64 658.21 4.56 o 6 2 0 429.55 396.90 3.38 o 7 2 0 40.26 37.56 0.84 o 8 2 0 15.37 18.09 0.83 o 9 2 0 21.06 18.44 0.90 o 10 2 0 493.79 512.65 5.94 o 11 2 0 8.65 8.10 0.89 o 12 2 0 35.94 36.34 1.78 o 13 2 0 13.25 16.80 1.41 o 14 2 0 5.43 5.67 1.16 o 15 2 0 3.63 7.36 1.55 o 1 3 0 409.81 459.21 3.31 o 2 3 0 27.49 42.98 0.76 o 3 3 0 1254.61 1384.06 8.54 o 4 3 0 32.90 38.32 0.81 o 5 3 0 103.03 110.31 1.44 o 6 3 0 47.57 49.54 1.00 o 7 3 0 0.44 0.46 0.49 o 8 3 0 571.30 585.08 6.06 o 9 3 0 205.08 208.25 2.96 o 10 3 0 168.00 140.95 2.79 o 11 3 0 13.85 13.99 1.07 o 12 3 0 18.49 22.08 1.51 o 13 3 0 57.68 68.54 3.16 o 14 3 0 16.04 21.79 2.02 o 0 4 0 4.05 4.19 0.56 o 1 4 0 404.66 439.66 3.43 o 2 4 0 25.00 24.69 0.77 o 3 4 0 347.34 352.04 3.32 o 4 4 0 16.26 14.70 0.66 o 5 4 0 201.76 180.52 2.28 o 6 4 0 496.18 474.26 7.75 o 7 4 0 22.65 19.81 0.83 o 8 4 0 21.67 16.02 0.97 o 9 4 0 89.55 104.70 2.72 o 10 4 0 1.17 1.31 0.82 o 11 4 0 3.10 1.71 0.90 o 12 4 0 6.71 6.51 1.09 o 13 4 0 15.67 17.58 1.76 o 14 4 0 1.72 1.04 2.50 o 1 5 0 5.25 4.57 0.59 o 2 5 0 35.10 36.58 1.15 o 3 5 0 68.00 62.66 1.48 o 4 5 0 178.86 163.94 2.61 o 5 5 0 363.02 347.06 3.99 o 6 5 0 249.63 240.06 3.06 o 7 5 0 2.69 3.94 0.62 o 8 5 0 9.94 12.25 0.85 o 9 5 0 7.97 8.88 1.02 o 10 5 0 3.27 4.27 0.93 o 11 5 0 15.49 18.88 1.47 o 12 5 0 1.16 4.42 1.29 o 0 6 0 138.65 140.21 4.70 o 1 6 0 1.66 0.82 0.60 o 2 6 0 27.27 27.14 1.25 o 3 6 0 3.61 4.08 0.73 o 4 6 0 80.19 79.12 2.07 o 5 6 0 7.10 5.87 0.81 o 6 6 0 7.68 8.18 0.90 o 7 6 0 42.59 38.89 1.56 o 8 6 0 3.01 3.71 1.18 o 9 6 0 34.75 34.33 2.61 o 10 6 0 0.52 -0.74 1.45 o 11 6 0 8.54 11.25 1.99 o 1 7 0 0.51 1.30 0.80 o 2 7 0 134.90 116.98 3.47 o 3 7 0 110.35 116.74 3.11 o 4 7 0 21.65 22.32 1.49 o 5 7 0 21.38 21.93 1.45 o 6 7 0 17.68 20.99 1.54 o 7 7 0 8.69 7.16 1.30 o 8 7 0 73.85 87.55 4.04 o 9 7 0 8.88 10.54 2.95 o 0 8 0 29.78 30.62 2.55 o 1 8 0 160.90 150.72 3.80 o 2 8 0 5.95 6.86 1.14 o 3 8 0 0.04 -0.26 0.91 o 4 8 0 17.50 18.50 1.53 o 5 8 0 23.63 26.05 1.74 o 6 8 0 56.83 59.29 3.42 o -15 1 1 0.52 0.32 0.99 o -14 1 1 0.25 0.01 0.79 o -13 1 1 96.99 89.73 2.83 o -12 1 1 17.41 17.78 1.35 o -11 1 1 34.92 35.44 1.64 o -10 1 1 568.79 545.70 6.00 o -9 1 1 3.94 4.84 0.56 o -8 1 1 114.69 127.82 1.57 o -7 1 1 901.34 939.94 6.20 o -6 1 1 288.54 372.47 2.88 o -5 1 1 572.26 643.55 4.29 o -4 1 1 37.19 38.75 0.63 o -3 1 1 1561.53 1658.91 9.57 o -2 1 1 4071.63 4343.32 24.10 o -1 1 1 2071.69 2175.40 12.29 o 0 1 1 193.83 251.53 2.00 o 1 1 1 5451.50 5616.25 31.17 o 2 1 1 165.14 179.69 1.42 o 3 1 1 2415.59 2556.45 14.54 o 4 1 1 1950.71 2143.40 12.42 o 5 1 1 0.78 0.13 0.25 o 6 1 1 210.01 230.32 2.07 o 7 1 1 18.56 19.88 0.68 o 8 1 1 1119.25 1136.58 9.90 o 9 1 1 0.01 0.64 0.80 o 10 1 1 82.45 78.52 1.79 o 11 1 1 17.90 14.80 1.05 o 12 1 1 0.83 0.75 0.81 o 13 1 1 0.02 1.89 0.87 o 14 1 1 40.38 41.88 2.14 o 15 1 1 94.39 91.40 5.79 o -15 2 1 1.16 3.43 1.69 o -14 2 1 21.16 23.38 1.67 o -13 2 1 24.89 24.63 1.62 o -12 2 1 7.44 9.26 1.13 o -11 2 1 34.42 34.50 1.43 o -10 2 1 514.28 457.06 5.41 o -9 2 1 128.75 115.62 2.00 o -8 2 1 231.91 254.45 2.60 o -7 2 1 151.68 167.20 1.76 o -6 2 1 2101.75 2286.59 13.55 o -5 2 1 133.80 150.45 1.58 o -4 2 1 480.66 604.73 4.12 o -3 2 1 2.03 2.01 0.27 o -2 2 1 1951.50 2054.48 11.84 o -1 2 1 900.21 952.33 5.80 o 0 2 1 696.69 739.51 5.37 o 1 2 1 5332.91 5579.10 33.10 o 2 2 1 488.69 526.96 3.55 o 3 2 1 41.81 61.96 0.87 o 4 2 1 2439.02 2731.27 15.78 o 5 2 1 2068.05 2359.76 13.90 o 6 2 1 187.73 155.84 1.73 o 7 2 1 0.89 1.54 0.44 o 8 2 1 268.86 242.53 3.76 o 9 2 1 8.43 6.96 0.71 o 10 2 1 262.28 264.79 3.56 o 11 2 1 28.95 28.70 1.39 o 12 2 1 73.33 66.72 2.10 o 13 2 1 79.37 79.82 2.75 o 14 2 1 21.37 23.57 2.33 o 15 2 1 33.98 38.15 4.22 o -15 3 1 2.84 2.95 2.68 o -14 3 1 0.11 3.13 1.74 o -13 3 1 129.78 131.05 3.48 o -12 3 1 149.89 142.10 4.31 o -11 3 1 0.11 1.14 0.75 o -10 3 1 8.75 10.00 0.95 o -9 3 1 84.38 97.99 2.41 o -8 3 1 611.26 586.68 4.64 o -7 3 1 182.55 181.02 2.36 o -6 3 1 109.97 84.80 1.22 o -5 3 1 160.94 149.30 1.71 o -4 3 1 58.16 47.98 0.90 o -3 3 1 1430.38 1590.29 9.65 o -2 3 1 66.70 41.35 0.74 o -1 3 1 100.02 89.66 1.09 o 0 3 1 421.29 462.83 3.31 o 1 3 1 3.83 6.67 0.64 o 2 3 1 643.91 788.41 5.22 o 3 3 1 4257.97 4752.23 26.86 o 4 3 1 357.26 277.70 2.48 o 5 3 1 774.66 799.07 5.58 o 6 3 1 246.85 248.79 2.34 o 7 3 1 9.39 9.25 0.59 o 8 3 1 1539.23 1575.89 13.39 o 9 3 1 385.85 335.84 5.46 o 10 3 1 273.63 274.56 4.15 o 11 3 1 25.90 19.17 1.39 o 12 3 1 28.67 26.57 1.95 o 13 3 1 21.84 23.04 1.93 o 14 3 1 3.68 4.27 1.35 o -14 4 1 90.38 97.50 3.75 o -13 4 1 2.39 4.83 1.25 o -12 4 1 1.96 3.27 0.99 o -11 4 1 0.93 0.80 0.87 o -10 4 1 854.57 797.52 13.76 o -9 4 1 8.96 9.15 1.00 o -8 4 1 50.17 49.21 1.25 o -7 4 1 36.39 34.17 0.95 o -6 4 1 6.21 6.09 0.56 o -5 4 1 66.36 65.65 1.18 o -4 4 1 262.17 225.32 2.29 o -3 4 1 992.05 1027.17 7.35 o -2 4 1 2.42 2.97 0.39 o -1 4 1 27.47 34.04 0.76 o 0 4 1 1629.59 1613.12 10.74 o 1 4 1 1405.67 1505.66 10.15 o 2 4 1 15.68 21.91 0.75 o 3 4 1 24.58 26.11 0.82 o 4 4 1 19.04 16.14 0.71 o 5 4 1 199.22 185.29 3.09 o 6 4 1 43.02 50.91 1.22 o 7 4 1 386.49 358.91 3.71 o 8 4 1 137.82 160.50 3.53 o 9 4 1 4.77 8.56 0.91 o 10 4 1 94.31 103.35 4.51 o 11 4 1 203.99 199.61 4.23 o 12 4 1 11.82 15.06 1.41 o 13 4 1 1.13 2.07 1.27 o -13 5 1 89.87 90.83 3.55 o -12 5 1 3.75 4.23 1.13 o -11 5 1 12.38 16.10 1.38 o -10 5 1 6.70 9.43 1.10 o -9 5 1 6.38 4.30 0.88 o -8 5 1 52.77 61.42 1.63 o -7 5 1 484.82 449.63 5.34 o -6 5 1 42.86 43.49 1.34 o -5 5 1 2.03 2.84 0.60 o -4 5 1 123.94 116.61 2.06 o -3 5 1 184.48 171.55 2.51 o -2 5 1 1019.50 987.86 8.14 o -1 5 1 32.22 31.43 1.05 o 0 5 1 36.66 36.32 1.12 o 1 5 1 65.41 67.96 1.51 o 2 5 1 454.14 448.89 5.25 o 3 5 1 540.27 491.66 4.93 o 4 5 1 458.73 488.15 4.95 o 5 5 1 111.55 106.74 1.88 o 6 5 1 22.76 21.17 0.93 o 7 5 1 401.20 379.61 4.78 o 8 5 1 25.36 25.96 1.70 o 9 5 1 240.66 239.56 5.29 o 10 5 1 8.80 9.75 1.38 o 11 5 1 20.34 15.01 1.64 o 12 5 1 0.00 0.46 1.19 o -11 6 1 21.48 23.61 3.41 o -10 6 1 0.69 1.63 1.95 o -9 6 1 57.99 55.36 4.59 o -8 6 1 21.24 23.96 1.46 o -7 6 1 177.98 168.16 4.34 o -6 6 1 2.22 1.81 0.70 o -5 6 1 487.81 452.31 5.54 o -4 6 1 6.96 4.99 1.15 o -3 6 1 81.61 83.37 2.08 o -2 6 1 5.99 8.09 0.87 o -1 6 1 138.14 121.51 2.54 o 0 6 1 1320.05 1297.54 11.66 o 1 6 1 91.91 83.14 2.07 o 2 6 1 536.58 509.33 5.94 o 3 6 1 104.80 97.01 2.29 o 4 6 1 50.26 49.67 1.70 o 5 6 1 405.56 356.83 4.85 o 6 6 1 72.63 85.85 2.26 o 7 6 1 77.00 70.22 2.34 o 8 6 1 114.11 130.31 4.80 o 9 6 1 10.07 11.66 2.57 o 10 6 1 150.32 147.41 8.49 o 11 6 1 112.69 136.34 5.36 o -9 7 1 14.79 17.17 3.13 o -8 7 1 0.13 0.80 1.07 o -7 7 1 29.28 31.07 2.01 o -6 7 1 24.56 28.72 1.90 o -5 7 1 1.38 1.44 0.90 o -4 7 1 6.11 5.01 0.97 o -3 7 1 68.07 65.19 2.31 o -2 7 1 279.10 264.71 4.83 o -1 7 1 35.19 35.20 2.48 o 0 7 1 139.78 135.38 3.32 o 1 7 1 21.45 20.87 1.45 o 2 7 1 19.59 17.98 1.36 o 3 7 1 53.26 52.28 2.11 o 4 7 1 59.65 58.84 2.24 o 5 7 1 11.31 12.65 1.21 o 6 7 1 0.17 0.40 0.89 o 7 7 1 1.35 5.00 1.91 o 8 7 1 71.03 80.83 5.90 o -6 8 1 1.57 3.89 1.73 o -5 8 1 20.07 21.83 1.91 o -4 8 1 0.07 0.56 0.97 o -3 8 1 21.41 19.65 1.61 o -2 8 1 2.85 1.88 0.94 o -1 8 1 16.27 18.86 1.50 o 0 8 1 0.83 1.33 0.95 o 1 8 1 11.09 11.35 1.41 o 2 8 1 0.79 0.41 0.88 o 3 8 1 4.40 4.15 1.07 o 4 8 1 10.71 12.34 1.32 o 5 8 1 3.57 4.48 1.25 o -16 0 2 2.63 5.49 2.36 o -15 0 2 37.70 36.10 2.87 o -14 0 2 9.11 11.98 2.36 o -13 0 2 207.61 209.92 6.10 o -12 0 2 0.01 1.00 1.10 o -11 0 2 506.62 501.91 9.50 o -10 0 2 452.69 463.61 8.65 o -9 0 2 2123.05 1976.71 70.08 o -8 0 2 8.85 4.36 0.75 o -7 0 2 93.10 96.52 1.73 o -6 0 2 68.09 64.38 1.55 o -5 0 2 572.91 560.06 5.29 o -4 0 2 240.93 248.28 2.95 o -3 0 2 9.89 4.72 0.40 o -2 0 2 1051.84 996.52 9.57 o -1 0 2 18.37 15.32 1.27 o 0 0 2 3.50 11.36 0.86 o 1 0 2 68.02 100.33 2.16 o 2 0 2 311.35 362.60 4.21 o 3 0 2 72.81 82.45 1.73 o 4 0 2 548.67 603.83 6.94 o 5 0 2 1624.97 1730.20 17.40 o 6 0 2 3.19 8.24 0.80 o 7 0 2 1838.50 1938.75 19.90 o 8 0 2 1098.78 1170.26 16.19 o 9 0 2 1377.18 1401.55 15.76 o 10 0 2 44.92 56.94 2.28 o 11 0 2 642.16 598.63 8.83 o 12 0 2 73.79 78.49 3.71 o 13 0 2 63.14 52.05 3.20 o 14 0 2 20.85 23.00 2.42 o -16 1 2 42.91 51.27 4.86 o -15 1 2 20.34 29.03 1.84 o -14 1 2 1.87 1.16 0.88 o -13 1 2 234.18 217.18 5.03 o -12 1 2 30.86 30.35 1.84 o -11 1 2 173.21 148.83 3.23 o -10 1 2 322.90 291.18 3.91 o -9 1 2 75.76 68.34 1.16 o -8 1 2 39.37 36.50 0.81 o -7 1 2 862.00 882.24 5.86 o -6 1 2 977.24 945.15 6.06 o -5 1 2 970.73 984.26 6.14 o -4 1 2 349.47 340.83 2.47 o -3 1 2 1715.38 1797.37 10.34 o -2 1 2 4293.10 4641.97 25.75 o -1 1 2 6560.40 6428.35 38.08 o 0 1 2 446.38 528.91 3.86 o 1 1 2 2378.17 2538.64 14.32 o 2 1 2 245.39 253.04 1.90 o 3 1 2 1783.20 1946.50 11.29 o 4 1 2 571.53 551.33 3.77 o 5 1 2 1026.22 1038.81 6.58 o 6 1 2 137.92 130.01 1.41 o 7 1 2 521.70 493.86 6.51 o 8 1 2 1457.40 1416.70 13.08 o 9 1 2 245.70 214.82 3.01 o 10 1 2 11.51 8.69 0.77 o 11 1 2 79.04 68.79 1.81 o 12 1 2 5.85 5.06 0.83 o 13 1 2 78.62 90.62 2.97 o 14 1 2 85.12 84.36 3.01 o -15 2 2 202.19 198.81 4.66 o -14 2 2 21.88 23.15 1.62 o -13 2 2 42.21 48.31 2.09 o -12 2 2 277.94 262.01 4.74 o -11 2 2 0.92 1.75 0.80 o -10 2 2 1305.72 1252.64 11.20 o -9 2 2 259.29 228.09 2.78 o -8 2 2 667.72 661.19 4.86 o -7 2 2 52.35 59.71 1.04 o -6 2 2 257.83 278.24 2.44 o -5 2 2 426.07 470.90 3.46 o -4 2 2 481.01 455.12 3.27 o -3 2 2 1544.15 1635.47 9.64 o -2 2 2 1492.45 1523.55 8.97 o -1 2 2 1734.60 1806.80 11.20 o 0 2 2 692.66 738.73 5.03 o 1 2 2 4566.92 4930.53 29.40 o 2 2 2 330.77 296.71 2.30 o 3 2 2 182.59 207.36 1.86 o 4 2 2 336.54 375.29 2.94 o 5 2 2 98.00 120.60 1.45 o 6 2 2 487.99 451.06 3.56 o 7 2 2 8.56 12.11 2.06 o 8 2 2 651.59 645.14 6.70 o 9 2 2 73.16 72.95 2.00 o 10 2 2 102.02 97.40 2.09 o 11 2 2 181.94 180.02 3.38 o 12 2 2 33.88 33.67 1.58 o 13 2 2 133.33 139.24 3.70 o 14 2 2 0.34 1.43 1.03 o -15 3 2 7.68 9.75 1.59 o -14 3 2 63.70 68.40 2.62 o -13 3 2 8.41 10.54 1.19 o -12 3 2 120.81 127.32 3.27 o -11 3 2 6.02 7.38 0.89 o -10 3 2 252.16 225.30 3.54 o -9 3 2 8.00 8.85 0.64 o -8 3 2 11.92 13.46 0.76 o -7 3 2 163.32 179.26 2.04 o -6 3 2 545.85 521.96 4.03 o -5 3 2 1777.12 1885.48 11.44 o -4 3 2 8.44 12.26 0.50 o -3 3 2 250.76 264.07 2.59 o -2 3 2 227.65 204.45 1.87 o -1 3 2 1.42 2.49 0.30 o 0 3 2 486.94 479.53 4.05 o 1 3 2 32.55 38.19 0.81 o 2 3 2 72.85 81.00 1.28 o 3 3 2 246.26 264.72 3.33 o 4 3 2 70.44 53.18 0.97 o 5 3 2 780.82 846.48 5.90 o 6 3 2 0.28 1.31 0.66 o 7 3 2 2.61 3.68 0.63 o 8 3 2 462.97 416.97 5.08 o 9 3 2 13.36 11.39 0.85 o 10 3 2 57.02 64.74 1.94 o 11 3 2 1.19 1.61 1.30 o 12 3 2 14.67 17.87 1.42 o 13 3 2 13.91 13.97 1.66 o 14 3 2 3.66 5.09 2.54 o -14 4 2 12.35 17.03 1.77 o -13 4 2 7.42 12.42 2.09 o -12 4 2 4.70 3.84 1.16 o -11 4 2 16.09 13.24 1.19 o -10 4 2 5.49 10.41 1.09 o -9 4 2 49.59 48.89 1.42 o -8 4 2 44.05 41.98 1.15 o -7 4 2 0.29 0.77 0.43 o -6 4 2 160.53 159.43 1.97 o -5 4 2 35.96 30.95 0.84 o -4 4 2 25.91 26.97 0.76 o -3 4 2 9.62 8.02 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