#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/42/2014222.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_2014222_Fobs loop_ _publ_author_name 'Sundar, T. V.' 'Parthasarathi, V.' 'Sarkunam, K.' 'Nallu, M.' 'Walfort, B.' 'Lang, H.' _publ_section_title ; 1-[(4-Chlorobenzoyl)methyl]-4-(N,N-dimethylamino)pyridinium bromide sesquihydrate and 1-[(4-bromobenzoyl)methyl]-4-(N,N-dimethylamino)pyridinium bromide sesquihydrate ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o464 _journal_page_last o466 _journal_volume 60 _journal_year 2004 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.182 _cell_angle_gamma 90.000 _cell_length_a 20.6614 _cell_length_b 9.7946 _cell_length_c 17.2490 _exptl_crystal_F_000 1560.00 _reflns_d_resolution_high 0.7808 _[local]_cod_data_source_file sk1711Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' xr1 in C2/c \ C15 H19 N2 O2.5 Cl Br \ Monoclinic \' _shelx_refln_list_code 4 _shelx_f_calc_maximum 560.01 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 1854.01 1585.67 35.24 o 4 0 0 30279.64 34014.74 734.56 o 6 0 0 15139.55 16526.25 360.50 o 8 0 0 36508.25 35239.91 767.09 o 10 0 0 10854.40 12213.76 271.06 o 12 0 0 2835.36 2629.24 67.76 o 14 0 0 3962.75 3954.70 97.58 o 16 0 0 4707.46 4673.00 113.84 o 18 0 0 2440.24 2450.34 89.45 o 20 0 0 64.59 48.79 43.37 o 22 0 0 310.67 227.69 48.79 o 24 0 0 23.32 2.71 54.21 o 1 1 0 833.41 826.72 16.26 o 3 1 0 10220.89 11134.96 208.71 o 5 1 0 5509.94 6006.59 94.87 o 7 1 0 87644.10 84005.49 1404.07 o 9 1 0 4812.52 4881.71 86.74 o 11 1 0 31808.83 32702.83 547.53 o 13 1 0 49.41 40.66 13.55 o 15 1 0 6823.43 6719.46 121.97 o 17 1 0 323.73 403.87 27.11 o 19 1 0 844.30 932.43 40.66 o 21 1 0 35.89 21.68 32.53 o 23 1 0 443.97 417.43 46.08 o 25 1 0 0.33 27.11 43.37 o 0 2 0 33990.96 37907.10 824.01 o 2 2 0 48935.50 52134.79 872.80 o 4 2 0 32386.86 36063.92 604.45 o 8 2 0 18793.40 18011.63 303.58 o 10 2 0 895.36 978.51 21.68 o 12 2 0 3203.13 3160.51 54.21 o 14 2 0 1140.91 1257.70 29.82 o 16 2 0 4127.20 4193.23 81.32 o 18 2 0 435.53 447.24 29.82 o 20 2 0 645.25 520.43 48.79 o 22 2 0 506.71 528.56 48.79 o 24 2 0 57.93 127.40 43.37 o 1 3 0 7071.51 6735.73 105.71 o 3 3 0 684.37 758.96 18.97 o 5 3 0 12150.13 11601.17 222.27 o 7 3 0 20704.39 19036.22 357.79 o 9 3 0 2189.37 2176.57 48.79 o 11 3 0 13080.95 13539.22 211.42 o 13 3 0 228.52 222.27 16.26 o 15 3 0 2712.74 2794.58 59.63 o 17 3 0 19.29 -16.26 24.39 o 19 3 0 411.93 425.56 37.95 o 21 3 0 122.71 124.69 40.66 o 23 3 0 387.52 336.11 48.79 o 25 3 0 13.50 54.21 97.58 o 0 4 0 103957.30 104554.20 2260.60 o 2 4 0 18324.47 19412.99 300.87 o 4 4 0 33121.06 33887.34 569.22 o 6 4 0 5071.22 4900.68 89.45 o 8 4 0 5883.66 6115.01 108.42 o 10 4 0 89.66 78.61 13.55 o 12 4 0 4832.49 4792.26 81.32 o 14 4 0 13.68 -2.71 21.68 o 16 4 0 1614.57 1610.07 48.79 o 18 4 0 706.91 731.85 40.66 o 20 4 0 5.09 29.82 32.53 o 22 4 0 113.82 97.58 46.08 o 24 4 0 6.10 -56.92 56.92 o 1 5 0 3636.57 3672.80 62.34 o 3 5 0 3436.68 3355.67 56.92 o 5 5 0 5412.29 5326.24 86.74 o 7 5 0 5886.63 5510.56 100.29 o 9 5 0 65.80 73.18 16.26 o 11 5 0 8143.30 8036.79 143.66 o 13 5 0 167.67 192.45 27.11 o 15 5 0 2256.81 2065.44 59.63 o 17 5 0 13.46 5.42 29.82 o 19 5 0 997.04 964.96 48.79 o 21 5 0 0.08 8.13 35.24 o 23 5 0 38.26 32.53 48.79 o 0 6 0 9410.84 8722.56 197.87 o 2 6 0 2937.65 2992.45 59.63 o 4 6 0 11393.63 12360.13 195.16 o 6 6 0 18.17 -2.71 13.55 o 8 6 0 2255.92 2322.94 51.50 o 10 6 0 79.05 56.92 18.97 o 12 6 0 4263.53 4464.28 100.29 o 14 6 0 17.98 -5.42 29.82 o 16 6 0 244.48 260.21 32.53 o 18 6 0 257.82 300.87 35.24 o 20 6 0 183.50 119.26 37.95 o 22 6 0 115.77 216.84 67.76 o 1 7 0 683.82 615.30 24.39 o 3 7 0 295.71 238.53 18.97 o 5 7 0 2899.71 2938.24 62.34 o 7 7 0 3277.88 3106.30 65.05 o 9 7 0 127.45 132.82 21.68 o 11 7 0 2579.25 2623.82 67.76 o 13 7 0 26.31 43.37 29.82 o 15 7 0 404.42 406.58 37.95 o 17 7 0 1.21 24.39 32.53 o 19 7 0 87.65 121.97 48.79 o 21 7 0 39.69 -59.63 100.29 o 0 8 0 2229.10 2236.21 67.76 o 2 8 0 986.72 983.93 32.53 o 4 8 0 6326.35 6234.27 116.55 o 6 8 0 41.52 35.24 21.68 o 8 8 0 143.13 140.95 24.39 o 10 8 0 68.89 40.66 37.95 o 12 8 0 340.23 341.53 37.95 o 14 8 0 22.53 32.53 32.53 o 16 8 0 111.29 108.42 43.37 o 18 8 0 124.52 189.74 51.50 o 1 9 0 218.53 216.84 24.39 o 3 9 0 7.45 18.97 24.39 o 5 9 0 49.33 46.08 27.11 o 7 9 0 701.56 715.59 35.24 o 9 9 0 32.59 10.84 37.95 o 11 9 0 462.42 430.98 48.79 o 13 9 0 10.25 37.95 43.37 o 15 9 0 144.73 227.69 48.79 o 17 9 0 0.57 35.24 48.79 o 0 10 0 423.57 433.69 51.50 o 2 10 0 208.05 168.05 32.53 o 4 10 0 653.92 523.14 40.66 o 6 10 0 32.14 -21.68 29.82 o 8 10 0 3.73 21.68 40.66 o 10 10 0 0.83 29.82 46.08 o 12 10 0 145.36 216.84 51.50 o 14 10 0 20.81 -29.82 48.79 o 1 11 0 4.42 92.16 46.08 o 3 11 0 15.31 -37.95 37.95 o 5 11 0 78.12 24.39 37.95 o 7 11 0 192.39 211.42 46.08 o 9 11 0 12.15 2.71 46.08 o 11 11 0 39.52 113.84 59.63 o 0 12 0 210.89 333.40 78.61 o 2 12 0 15.29 8.13 48.79 o 4 12 0 6.51 -8.13 54.21 o -25 1 1 5.41 -46.08 48.79 o -23 1 1 2.37 -27.11 40.66 o -21 1 1 72.06 46.08 29.82 o -19 1 1 620.35 563.80 37.95 o -17 1 1 278.06 279.19 24.39 o -15 1 1 4.51 -5.42 16.26 o -13 1 1 136.23 170.76 13.55 o -11 1 1 0.57 -10.84 10.84 o -9 1 1 239.76 252.08 10.84 o -7 1 1 10.84 32.53 5.42 o -5 1 1 3187.99 3287.90 65.05 o -3 1 1 890.23 945.98 16.26 o -1 1 1 6370.68 6480.93 178.90 o 1 1 1 2460.65 2583.16 40.66 o 3 1 1 2957.03 2940.95 56.92 o 5 1 1 145.68 130.11 8.13 o 7 1 1 4938.39 5266.61 92.16 o 9 1 1 3600.16 3767.67 62.34 o 11 1 1 1176.47 1057.12 24.39 o 13 1 1 414.91 485.19 18.97 o 15 1 1 61.43 70.47 16.26 o 17 1 1 101.18 100.29 21.68 o 19 1 1 154.00 89.45 29.82 o 21 1 1 6.57 -16.26 29.82 o 23 1 1 2.69 40.66 40.66 o 25 1 1 11.38 -2.71 46.08 o -24 2 1 1.30 -46.08 46.08 o -22 2 1 38.49 32.53 40.66 o -20 2 1 8.52 -35.24 35.24 o -18 2 1 1.08 -21.68 21.68 o -16 2 1 101.73 94.87 18.97 o -14 2 1 442.31 425.56 21.68 o -12 2 1 67.59 48.79 10.84 o -10 2 1 1672.60 1748.31 32.53 o -8 2 1 873.57 1019.17 21.68 o -6 2 1 685.93 593.61 13.55 o -4 2 1 24.96 27.11 5.42 o -2 2 1 324.74 336.11 10.84 o 0 2 1 14376.18 15208.92 260.21 o 2 2 1 95.65 116.55 8.13 o 4 2 1 667.31 764.38 16.26 o 6 2 1 7085.86 7418.79 140.95 o 8 2 1 3360.02 3195.74 54.21 o 10 2 1 563.83 496.03 16.26 o 12 2 1 259.33 268.34 16.26 o 14 2 1 2.46 -13.55 13.55 o 16 2 1 83.75 54.21 21.68 o 18 2 1 31.12 -18.97 21.68 o 20 2 1 107.14 103.00 37.95 o 22 2 1 0.11 -18.97 40.66 o 24 2 1 3.28 10.84 46.08 o -25 3 1 32.56 27.11 89.45 o -23 3 1 0.73 -32.53 46.08 o -21 3 1 18.30 37.95 40.66 o -19 3 1 1.26 32.53 27.11 o -17 3 1 2439.82 2341.92 62.34 o -15 3 1 56.89 84.03 18.97 o -13 3 1 640.47 666.80 21.68 o -11 3 1 956.00 897.19 21.68 o -9 3 1 847.32 970.38 21.68 o -7 3 1 756.79 818.59 21.68 o -5 3 1 394.48 420.14 13.55 o -3 3 1 4367.22 4656.73 81.32 o -1 3 1 1398.82 1471.83 27.11 o 1 3 1 19961.72 21267.01 327.98 o 3 3 1 866.47 937.85 18.97 o 5 3 1 1559.89 1412.20 35.24 o 7 3 1 7742.87 8025.95 138.24 o 9 3 1 25.24 65.05 10.84 o 11 3 1 281.72 254.79 16.26 o 13 3 1 596.26 563.80 21.68 o 15 3 1 92.21 113.84 21.68 o 17 3 1 267.68 273.77 29.82 o 19 3 1 4.22 62.34 29.82 o 21 3 1 76.41 40.66 40.66 o 23 3 1 4.38 -16.26 40.66 o -24 4 1 17.41 5.42 48.79 o -22 4 1 14.82 -2.71 43.37 o -20 4 1 145.32 62.34 43.37 o -18 4 1 29.28 -5.42 29.82 o -16 4 1 39.70 32.53 24.39 o -14 4 1 1936.70 1929.91 51.50 o -12 4 1 734.04 634.27 21.68 o -10 4 1 2102.83 2179.29 40.66 o -8 4 1 151.44 135.53 10.84 o -6 4 1 17757.28 17743.29 393.03 o -4 4 1 1.15 -8.13 8.13 o -2 4 1 146.61 130.11 10.84 o 0 4 1 1739.43 1824.20 40.66 o 2 4 1 5482.60 5174.45 103.00 o 4 4 1 5320.36 5377.74 86.74 o 6 4 1 4869.25 4691.97 84.03 o 8 4 1 244.82 290.03 18.97 o 10 4 1 2202.00 2219.94 54.21 o 12 4 1 744.42 721.01 24.39 o 14 4 1 340.30 360.50 29.82 o 16 4 1 125.81 143.66 27.11 o 18 4 1 26.80 29.82 29.82 o 20 4 1 1.77 -32.53 32.53 o 22 4 1 34.97 -32.53 43.37 o 24 4 1 24.49 -67.76 84.03 o -23 5 1 11.91 -46.08 46.08 o -21 5 1 34.67 5.42 43.37 o -19 5 1 104.92 18.97 32.53 o -17 5 1 999.05 1032.72 46.08 o -15 5 1 25.10 -24.39 27.11 o -13 5 1 19.39 56.92 24.39 o -11 5 1 223.83 238.53 21.68 o -9 5 1 1774.61 1723.91 46.08 o -7 5 1 1480.29 1675.12 37.95 o -5 5 1 5312.39 5285.58 94.87 o -3 5 1 6315.79 6646.28 108.42 o -1 5 1 7416.93 7193.81 116.55 o 1 5 1 4878.35 4532.05 75.90 o 3 5 1 8200.68 8378.32 132.82 o 5 5 1 560.96 382.19 16.26 o 7 5 1 1306.36 1330.88 32.53 o 9 5 1 2241.94 2385.29 51.50 o 11 5 1 216.03 233.11 21.68 o 13 5 1 884.10 918.88 37.95 o 15 5 1 6.69 -27.11 27.11 o 17 5 1 317.47 317.13 35.24 o 19 5 1 43.39 -18.97 32.53 o 21 5 1 135.65 89.45 37.95 o 23 5 1 0.53 29.82 89.45 o -22 6 1 51.11 46.08 51.50 o -20 6 1 35.70 8.13 35.24 o -18 6 1 28.47 40.66 35.24 o -16 6 1 32.42 13.55 29.82 o -14 6 1 280.95 333.40 32.53 o -12 6 1 840.92 954.12 48.79 o -10 6 1 2450.65 2453.05 62.34 o -8 6 1 60.11 89.45 18.97 o -6 6 1 2781.11 2870.48 59.63 o -4 6 1 29.04 40.66 13.55 o -2 6 1 2761.58 2721.40 56.92 o 0 6 1 85.05 100.29 13.55 o 2 6 1 862.41 688.48 21.68 o 4 6 1 56.95 40.66 13.55 o 6 6 1 8889.97 8904.17 157.21 o 8 6 1 1469.33 1412.20 37.95 o 10 6 1 1832.78 1799.81 46.08 o 12 6 1 811.63 834.85 40.66 o 14 6 1 700.86 723.72 40.66 o 16 6 1 152.31 162.63 32.53 o 18 6 1 215.79 254.79 35.24 o 20 6 1 31.83 59.63 46.08 o 22 6 1 23.01 70.47 54.21 o -21 7 1 57.57 75.90 62.34 o -19 7 1 16.56 -8.13 37.95 o -17 7 1 269.68 246.66 37.95 o -15 7 1 85.20 94.87 29.82 o -13 7 1 821.52 824.01 43.37 o -11 7 1 608.08 666.80 40.66 o -9 7 1 1294.55 1322.75 40.66 o -7 7 1 504.40 474.35 27.11 o -5 7 1 811.54 696.61 29.82 o -3 7 1 377.19 409.29 21.68 o -1 7 1 2376.16 2371.73 46.08 o 1 7 1 4036.97 4060.41 89.45 o 3 7 1 210.54 260.21 18.97 o 5 7 1 4260.53 4485.97 86.74 o 7 7 1 15.03 -18.97 18.97 o 9 7 1 434.47 409.29 35.24 o 11 7 1 40.52 46.08 27.11 o 13 7 1 690.80 775.22 43.37 o 15 7 1 50.19 43.37 32.53 o 17 7 1 407.17 428.27 51.50 o 19 7 1 40.16 75.90 48.79 o 21 7 1 91.88 5.42 97.58 o -18 8 1 128.35 151.79 48.79 o -16 8 1 190.04 184.32 37.95 o -14 8 1 178.34 181.61 35.24 o -12 8 1 5.22 35.24 32.53 o -10 8 1 1161.92 1230.59 46.08 o -8 8 1 4.95 -13.55 21.68 o -6 8 1 2638.12 2534.37 59.63 o -4 8 1 1373.28 1442.01 43.37 o -2 8 1 3567.71 3767.67 78.61 o 0 8 1 9.30 5.42 18.97 o 2 8 1 4469.70 4342.31 78.61 o 4 8 1 66.92 86.74 21.68 o 6 8 1 1769.64 1832.33 48.79 o 8 8 1 292.63 284.61 27.11 o 10 8 1 763.62 737.27 35.24 o 12 8 1 539.99 658.66 54.21 o 14 8 1 13.81 78.61 43.37 o 16 8 1 112.53 92.16 46.08 o 18 8 1 35.21 62.34 51.50 o -17 9 1 95.21 40.66 51.50 o -15 9 1 271.98 284.61 48.79 o -13 9 1 317.23 474.35 56.92 o -11 9 1 193.01 257.50 46.08 o -9 9 1 574.66 531.27 40.66 o -7 9 1 10.61 5.42 24.39 o -5 9 1 3023.80 2843.37 65.05 o -3 9 1 198.62 233.11 27.11 o -1 9 1 688.63 718.30 35.24 o 1 9 1 1246.81 1170.96 46.08 o 3 9 1 6.16 16.26 21.68 o 5 9 1 1241.11 1336.30 51.50 o 7 9 1 10.14 43.37 29.82 o 9 9 1 587.78 596.32 43.37 o 11 9 1 37.28 94.87 43.37 o 13 9 1 390.57 490.61 54.21 o 15 9 1 0.25 -24.39 46.08 o 17 9 1 106.11 62.34 59.63 o -14 10 1 22.76 62.34 48.79 o -12 10 1 179.96 157.21 48.79 o -10 10 1 420.26 515.01 51.50 o -8 10 1 2.47 21.68 40.66 o -6 10 1 629.79 696.61 40.66 o -4 10 1 322.05 349.66 32.53 o -2 10 1 940.52 940.56 51.50 o 0 10 1 30.37 16.26 32.53 o 2 10 1 727.02 650.53 51.50 o 4 10 1 2.97 -5.42 35.24 o 6 10 1 1205.77 1046.27 51.50 o 8 10 1 58.66 43.37 35.24 o 10 10 1 376.49 430.98 51.50 o 12 10 1 84.34 121.97 48.79 o 14 10 1 160.53 197.87 56.92 o -11 11 1 5.48 89.45 51.50 o -9 11 1 123.84 81.32 46.08 o -7 11 1 74.02 48.79 40.66 o -5 11 1 410.71 330.69 51.50 o -3 11 1 59.46 105.71 46.08 o -1 11 1 226.36 195.16 37.95 o 1 11 1 538.98 520.43 48.79 o 3 11 1 165.60 214.13 43.37 o 5 11 1 196.44 222.27 43.37 o 7 11 1 0.85 56.92 54.21 o 9 11 1 148.60 138.24 48.79 o 11 11 1 29.13 -35.24 62.34 o -4 12 1 1.48 51.50 54.21 o -2 12 1 133.16 151.79 54.21 o 0 12 1 12.99 8.13 51.50 o 2 12 1 315.70 276.48 56.92 o 4 12 1 4.17 40.66 54.21 o -24 0 2 36.85 75.90 73.18 o -22 0 2 97.45 73.18 46.08 o -20 0 2 2316.00 2000.39 84.03 o -18 0 2 8.09 8.13 35.24 o -16 0 2 3660.91 3458.67 108.42 o -14 0 2 5.25 5.42 16.26 o -12 0 2 6280.73 6329.14 143.66 o -10 0 2 966.98 1151.99 32.53 o -8 0 2 17374.72 17336.70 477.06 o -6 0 2 3231.46 3301.45 75.90 o -4 0 2 30784.05 32757.04 712.88 o 4 0 2 55891.18 61675.94 1615.49 o 6 0 2 7230.52 7654.60 170.76 o 8 0 2 456.31 398.45 18.97 o 10 0 2 2264.83 2149.47 56.92 o 12 0 2 16489.33 16274.17 360.50 o 14 0 2 1806.89 1780.83 54.21 o 16 0 2 2013.35 2027.49 62.34 o 18 0 2 2377.48 2488.29 92.16 o 20 0 2 184.83 132.82 43.37 o 22 0 2 481.10 525.85 56.92 o 24 0 2 66.39 -2.71 54.21 o -25 1 2 0.42 40.66 46.08 o -23 1 2 468.79 455.37 51.50 o -21 1 2 36.73 37.95 29.82 o -19 1 2 554.80 704.74 37.95 o -17 1 2 20.75 10.84 21.68 o -15 1 2 3066.10 3176.77 62.34 o -13 1 2 1171.94 1233.30 27.11 o -11 1 2 22932.74 22920.44 387.61 o -9 1 2 6863.40 6928.18 132.82 o -7 1 2 6362.92 6315.59 121.97 o -5 1 2 51948.89 54506.53 910.75 o -3 1 2 3951.58 4025.17 89.45 o -1 1 2 6094.21 6949.86 119.26 o 3 1 2 6272.59 6573.09 124.69 o 5 1 2 33655.61 35782.02 599.03 o 7 1 2 44416.43 41886.19 642.40 o 9 1 2 226.90 254.79 13.55 o 11 1 2 12663.71 12704.37 200.58 o 13 1 2 869.85 921.59 24.39 o 15 1 2 2021.57 1986.84 43.37 o 17 1 2 59.51 62.34 21.68 o 19 1 2 1068.07 1227.88 46.08 o 21 1 2 1.51 -24.39 32.53 o 23 1 2 221.41 187.03 46.08 o 25 1 2 85.44 24.39 89.45 o -24 2 2 9.96 18.97 43.37 o -22 2 2 103.89 81.32 40.66 o -20 2 2 276.75 216.84 37.95 o -18 2 2 1400.24 1666.99 51.50 o -16 2 2 6055.62 5925.27 108.42 o -14 2 2 103.95 149.08 16.26 o -12 2 2 7315.79 6632.73 130.11 o -10 2 2 277.82 279.19 16.26 o -8 2 2 9567.87 9039.70 200.58 o -6 2 2 9128.64 9427.31 162.63 o -4 2 2 116223.41 115496.70 2138.63 o -2 2 2 883.23 878.22 16.26 o 0 2 2 200034.73 189839.06 3594.19 o 2 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