#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2014223.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_2014223_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 100.182 _cell_angle_gamma 90.000 _cell_length_a 20.4032 _cell_length_b 10.0216 _cell_length_c 17.3862 _exptl_crystal_F_000 1704.00 _reflns_d_resolution_high 0.7982 _[local]_cod_data_source_file sk1711IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' xr2i in C2/c\ \ Monoclinic' _shelx_refln_list_code 4 _shelx_f_calc_maximum 642.53 _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 28829.38 28667.34 952.61 o 4 0 0 14026.05 17872.65 414.37 o 6 0 0 22794.45 26464.04 613.40 o 8 0 0 13952.95 13264.58 308.54 o 10 0 0 31207.30 32173.75 856.62 o 12 0 0 11542.46 10876.92 255.52 o 14 0 0 8744.47 8465.17 203.85 o 16 0 0 4527.17 4006.56 120.36 o 18 0 0 4325.19 4128.19 128.34 o 20 0 0 8.19 0.00 42.69 o 22 0 0 224.46 200.13 72.05 o 24 0 0 15.56 -26.68 74.71 o 1 1 0 4180.05 4006.31 70.43 o 3 1 0 57.73 77.39 5.34 o 5 1 0 34153.91 37107.11 605.74 o 7 1 0 155749.81 158360.14 2760.65 o 9 1 0 132.20 232.16 13.34 o 11 1 0 36743.27 38786.05 676.95 o 13 1 0 2866.15 2488.61 48.11 o 15 1 0 2290.42 2129.26 53.43 o 17 1 0 1200.13 1268.14 42.72 o 19 1 0 1496.79 1778.20 56.07 o 21 1 0 92.04 181.44 40.02 o 23 1 0 790.24 709.95 53.38 o 25 1 0 57.36 120.07 77.38 o 0 2 0 101611.91 108914.27 2900.61 o 2 2 0 12965.51 14750.57 259.45 o 4 2 0 16370.54 19071.43 311.35 o 6 2 0 11572.97 12259.81 216.27 o 8 2 0 6347.51 6339.26 112.72 o 10 2 0 7472.26 8174.23 147.60 o 12 2 0 11767.76 11756.28 196.30 o 14 2 0 4765.54 5123.70 90.97 o 16 2 0 4193.20 4040.37 88.24 o 18 2 0 2529.77 2329.40 69.45 o 20 2 0 21.12 42.69 40.02 o 22 2 0 291.43 256.17 45.36 o 24 2 0 72.16 114.73 50.70 o 1 3 0 2642.48 2434.02 53.55 o 3 3 0 9014.72 9857.09 175.35 o 5 3 0 38055.55 39859.75 748.93 o 7 3 0 53286.66 50029.88 815.72 o 9 3 0 5.04 10.67 13.34 o 11 3 0 16424.27 16090.29 267.05 o 13 3 0 3114.32 2913.65 56.13 o 15 3 0 681.54 707.31 32.03 o 17 3 0 90.00 80.05 34.69 o 19 3 0 1054.90 1193.22 56.06 o 21 3 0 23.02 8.00 42.69 o 23 3 0 605.38 520.41 53.38 o 0 4 0 170872.42 170425.56 4501.80 o 2 4 0 43312.17 41773.58 790.07 o 4 4 0 23247.33 22542.63 395.15 o 6 4 0 9518.47 9194.53 164.04 o 8 4 0 970.58 939.86 26.70 o 10 4 0 2538.51 2522.94 50.78 o 12 4 0 11695.33 11398.67 190.74 o 14 4 0 487.57 507.08 26.69 o 16 4 0 1703.59 1626.24 58.75 o 18 4 0 1683.60 1660.83 61.41 o 20 4 0 116.50 120.07 50.70 o 22 4 0 76.03 8.00 56.03 o 1 5 0 2042.91 1975.10 42.76 o 3 5 0 118.15 109.40 16.01 o 5 5 0 19051.54 18189.35 322.01 o 7 5 0 17910.08 16585.97 294.39 o 9 5 0 400.46 435.02 21.35 o 11 5 0 9772.33 9481.84 160.98 o 13 5 0 1692.38 1834.64 53.41 o 15 5 0 886.68 822.14 50.72 o 17 5 0 116.42 178.78 56.03 o 19 5 0 1449.67 1612.53 74.75 o 21 5 0 1.56 -56.03 56.03 o 23 5 0 128.42 125.41 117.40 o 0 6 0 27934.35 25946.79 603.79 o 2 6 0 10459.50 10373.17 188.11 o 4 6 0 7979.28 8124.62 150.21 o 6 6 0 238.11 200.14 21.35 o 8 6 0 669.98 675.31 32.03 o 10 6 0 371.47 445.67 29.36 o 12 6 0 8786.84 8903.00 179.56 o 14 6 0 467.89 555.10 42.70 o 16 6 0 223.51 149.43 48.03 o 18 6 0 619.87 704.57 64.05 o 20 6 0 28.58 -29.35 53.36 o 22 6 0 76.94 72.04 85.38 o 1 7 0 321.43 314.90 24.02 o 3 7 0 33.82 122.74 24.01 o 5 7 0 7786.92 7694.30 144.72 o 7 7 0 7900.83 7821.82 147.38 o 9 7 0 9.32 21.35 26.68 o 11 7 0 3074.36 3014.16 74.82 o 13 7 0 313.22 349.58 37.36 o 15 7 0 127.00 162.77 45.36 o 17 7 0 46.15 104.06 53.36 o 19 7 0 251.83 250.83 61.37 o 0 8 0 5611.04 5957.08 179.30 o 2 8 0 2788.06 2642.70 69.47 o 4 8 0 4916.15 5023.58 109.67 o 6 8 0 16.02 18.68 29.35 o 8 8 0 3.98 -34.69 34.69 o 10 8 0 3.91 2.67 37.35 o 12 8 0 971.39 1166.48 53.39 o 14 8 0 12.89 26.68 40.02 o 16 8 0 198.85 149.43 53.37 o 18 8 0 268.23 226.82 61.37 o 1 9 0 161.72 173.44 37.36 o 3 9 0 66.17 85.38 37.36 o 5 9 0 151.27 178.78 37.36 o 7 9 0 1730.94 1740.99 69.43 o 9 9 0 0.49 -8.00 40.02 o 11 9 0 586.47 560.45 45.37 o 13 9 0 15.82 5.34 42.69 o 15 9 0 63.88 24.01 53.36 o 17 9 0 0.43 -21.35 61.37 o 0 10 0 1130.77 1284.01 80.08 o 2 10 0 562.53 485.72 42.70 o 4 10 0 631.51 627.19 48.04 o 6 10 0 2.69 8.00 48.03 o 8 10 0 13.63 18.68 48.03 o 10 10 0 21.46 48.03 50.70 o 12 10 0 365.76 314.89 53.37 o 14 10 0 101.79 133.41 64.04 o 1 11 0 14.61 98.72 48.03 o 3 11 0 7.05 -50.69 50.69 o 5 11 0 242.33 160.10 53.37 o 7 11 0 428.71 483.01 56.04 o 9 11 0 0.62 16.01 53.36 o 11 11 0 61.82 61.37 58.70 o 0 12 0 414.91 442.98 98.74 o 2 12 0 1.59 -58.70 58.70 o 4 12 0 5.50 -13.34 58.70 o 6 12 0 0.44 -58.70 58.70 o -25 1 1 2.25 2.67 58.70 o -23 1 1 2.66 -45.36 45.36 o -21 1 1 81.88 114.73 34.69 o -19 1 1 647.70 637.88 40.03 o -17 1 1 254.99 325.56 29.35 o -15 1 1 0.74 8.00 24.01 o -13 1 1 156.63 178.78 16.01 o -11 1 1 26.98 8.00 10.67 o -9 1 1 436.97 413.73 16.02 o -7 1 1 116.78 69.38 8.01 o -5 1 1 2824.08 2915.63 50.92 o -3 1 1 589.17 683.96 13.36 o -1 1 1 7765.60 8301.24 158.74 o 1 1 1 1550.75 1957.25 34.86 o 3 1 1 998.44 1053.43 18.72 o 5 1 1 482.27 496.62 13.35 o 7 1 1 4550.12 4909.67 88.49 o 9 1 1 2805.95 2762.98 53.49 o 11 1 1 697.04 646.02 21.36 o 13 1 1 599.38 656.61 24.02 o 15 1 1 165.71 168.11 24.02 o 17 1 1 114.23 96.06 26.68 o 19 1 1 184.45 130.75 37.36 o 21 1 1 24.50 10.67 42.69 o 23 1 1 2.57 64.04 50.69 o -24 2 1 21.05 117.40 50.70 o -22 2 1 40.02 8.00 40.02 o -20 2 1 5.59 -40.02 40.02 o -18 2 1 11.90 48.03 29.35 o -16 2 1 102.61 82.72 29.35 o -14 2 1 31.23 61.37 21.35 o -12 2 1 299.65 277.54 18.68 o -10 2 1 1349.14 1394.25 29.38 o -8 2 1 371.16 493.78 16.01 o -6 2 1 446.71 421.79 13.35 o -4 2 1 369.29 517.90 13.35 o -2 2 1 280.33 395.09 10.68 o 0 2 1 11889.55 12107.70 229.32 o 2 2 1 66.71 56.04 5.34 o 4 2 1 1333.71 1574.46 32.08 o 6 2 1 10354.75 10478.68 186.20 o 8 2 1 5968.99 5936.41 107.30 o 10 2 1 313.09 232.18 16.01 o 12 2 1 226.16 162.78 16.01 o 14 2 1 43.33 64.04 18.68 o 16 2 1 5.74 42.69 26.68 o 18 2 1 84.10 37.36 34.69 o 20 2 1 171.26 162.77 40.03 o 22 2 1 4.95 64.04 42.69 o 24 2 1 3.75 -13.34 58.70 o -23 3 1 0.17 69.37 48.03 o -21 3 1 1.36 29.35 42.69 o -19 3 1 117.30 58.70 37.36 o -17 3 1 2961.50 2760.15 69.47 o -15 3 1 106.20 130.75 24.01 o -13 3 1 559.81 499.11 24.02 o -11 3 1 1872.43 1800.62 40.07 o -9 3 1 28.80 82.71 13.34 o -7 3 1 3.82 -8.00 10.67 o -5 3 1 322.73 325.63 13.35 o -3 3 1 1924.60 2035.26 42.79 o -1 3 1 5232.80 5150.56 91.35 o 1 3 1 23714.78 24954.60 407.11 o 3 3 1 2807.76 3011.75 58.90 o 5 3 1 159.83 184.13 10.67 o 7 3 1 9117.95 10066.83 166.75 o 9 3 1 847.31 808.97 24.03 o 11 3 1 834.30 726.14 24.03 o 13 3 1 793.23 768.78 26.69 o 15 3 1 0.24 5.34 21.35 o 17 3 1 372.96 306.89 34.69 o 19 3 1 4.20 -21.35 37.35 o 21 3 1 42.94 26.68 45.36 o 23 3 1 6.79 -21.35 48.03 o -22 4 1 4.26 -53.36 53.36 o -20 4 1 166.90 152.09 50.70 o -18 4 1 2.40 -37.35 37.35 o -16 4 1 212.50 250.83 29.35 o -14 4 1 501.88 552.45 29.36 o -12 4 1 1911.82 1779.00 40.07 o -10 4 1 2138.67 2092.12 42.75 o -8 4 1 1162.23 1105.57 26.70 o -6 4 1 22882.68 21919.47 358.89 o -4 4 1 1583.09 1320.00 34.74 o -2 4 1 729.18 793.02 21.36 o 0 4 1 2677.19 2437.34 58.86 o 2 4 1 1510.74 1421.58 32.07 o 4 4 1 1544.91 1798.19 40.08 o 6 4 1 8176.85 8060.55 134.30 o 8 4 1 67.67 64.04 13.34 o 10 4 1 1078.27 1078.68 29.37 o 12 4 1 1023.74 899.70 29.37 o 14 4 1 10.58 45.36 24.01 o 16 4 1 6.11 16.01 32.02 o 18 4 1 19.50 -2.67 37.35 o 20 4 1 6.12 45.36 50.69 o 22 4 1 47.36 10.67 56.03 o -23 5 1 13.00 -10.67 64.04 o -21 5 1 9.41 -53.36 56.03 o -19 5 1 13.70 56.03 48.03 o -17 5 1 1492.67 1687.39 74.76 o -15 5 1 28.60 88.05 37.35 o -13 5 1 26.50 53.36 21.35 o -11 5 1 1040.00 998.48 32.04 o -9 5 1 142.55 152.10 18.68 o -7 5 1 5101.16 5381.87 93.71 o -5 5 1 6530.17 6386.61 128.70 o -3 5 1 3371.32 3683.92 72.23 o -1 5 1 12402.45 11770.51 196.76 o 1 5 1 10182.35 9680.06 174.88 o 3 5 1 2776.04 2957.44 58.83 o 5 5 1 55.52 133.41 16.01 o 7 5 1 413.92 429.69 21.35 o 9 5 1 231.49 264.18 18.68 o 11 5 1 913.30 945.01 32.03 o 13 5 1 1059.73 1006.44 42.71 o 15 5 1 146.14 114.74 34.69 o 17 5 1 336.36 264.19 48.03 o 19 5 1 210.35 141.42 53.37 o 21 5 1 17.74 -58.70 58.70 o -22 6 1 82.11 -34.69 64.04 o -20 6 1 12.99 40.02 56.03 o -18 6 1 3.14 -2.67 50.69 o -16 6 1 0.36 16.01 42.69 o -14 6 1 12.39 -10.67 32.02 o -12 6 1 1909.08 1869.52 50.74 o -10 6 1 2080.73 2174.35 53.42 o -8 6 1 11.10 2.67 21.35 o -6 6 1 4361.58 4462.71 88.29 o -4 6 1 1846.85 1894.04 45.41 o -2 6 1 42.41 34.69 18.68 o 0 6 1 50.59 64.04 13.34 o 2 6 1 71.35 24.01 18.68 o 4 6 1 613.08 627.27 29.36 o 6 6 1 12916.89 12589.77 225.92 o 8 6 1 3773.62 3505.62 72.20 o 10 6 1 702.38 747.36 40.04 o 12 6 1 1039.89 1057.14 45.38 o 14 6 1 249.69 288.19 34.69 o 16 6 1 3.26 0.00 45.36 o 18 6 1 304.31 274.85 53.37 o 20 6 1 60.61 120.07 58.70 o -19 7 1 16.25 -29.35 58.70 o -17 7 1 409.39 408.29 58.71 o -15 7 1 72.70 -24.01 40.02 o -13 7 1 845.93 838.12 45.38 o -11 7 1 990.81 1107.82 48.05 o -9 7 1 81.19 85.38 26.68 o -7 7 1 15.00 24.01 24.01 o -5 7 1 836.19 800.83 34.70 o -3 7 1 24.17 8.00 21.35 o -1 7 1 4641.82 4971.25 96.32 o 1 7 1 7779.27 7690.61 144.75 o 3 7 1 1514.76 1586.29 45.40 o 5 7 1 1752.64 1824.16 48.07 o 7 7 1 248.71 226.82 26.69 o 9 7 1 6.16 -29.35 29.35 o 11 7 1 379.93 336.25 34.69 o 13 7 1 1143.73 1153.24 50.72 o 15 7 1 6.22 2.67 42.69 o 17 7 1 354.33 346.91 53.37 o 19 7 1 119.95 32.02 58.70 o -18 8 1 111.42 64.04 58.70 o -16 8 1 52.18 61.37 50.70 o -14 8 1 1.26 -8.00 42.69 o -12 8 1 207.50 162.77 37.36 o -10 8 1 935.86 894.22 48.05 o -8 8 1 52.42 117.40 32.02 o -6 8 1 3633.36 3477.62 77.52 o -4 8 1 3561.53 3659.46 85.54 o -2 8 1 754.12 739.37 42.71 o 0 8 1 18.47 -5.34 29.35 o 2 8 1 2026.42 1869.70 56.09 o 4 8 1 758.53 784.74 42.71 o 6 8 1 3895.89 4023.39 85.55 o 8 8 1 1200.46 1212.04 50.72 o 10 8 1 280.87 208.14 37.36 o 12 8 1 682.29 635.21 45.37 o 14 8 1 74.17 69.37 40.02 o 16 8 1 2.20 -56.03 56.03 o 18 8 1 65.79 48.03 61.37 o -17 9 1 153.98 170.77 66.71 o -15 9 1 228.12 93.39 53.37 o -13 9 1 446.29 533.73 48.04 o -11 9 1 493.86 467.02 48.04 o -9 9 1 12.18 -29.35 42.69 o -7 9 1 247.98 240.16 45.36 o -5 9 1 3539.48 3431.54 85.52 o -3 9 1 2.73 -5.34 34.69 o -1 9 1 1633.66 1658.22 58.75 o 1 9 1 2805.33 2669.06 72.14 o 3 9 1 446.32 536.41 42.70 o 5 9 1 273.13 325.56 42.70 o 7 9 1 53.49 -24.01 45.36 o 9 9 1 65.71 26.68 42.69 o 11 9 1 190.74 245.49 42.69 o 13 9 1 505.47 613.80 48.04 o 15 9 1 13.10 50.70 53.36 o 17 9 1 105.30 56.03 64.04 o -14 10 1 23.08 -61.37 61.37 o -12 10 1 483.75 432.32 56.04 o -10 10 1 334.75 336.23 50.70 o -8 10 1 32.70 -21.35 53.36 o -6 10 1 1002.27 963.61 61.39 o -4 10 1 1195.13 1404.17 61.40 o -2 10 1 103.09 58.70 42.69 o 0 10 1 0.67 -37.35 40.02 o 2 10 1 266.05 253.50 40.03 o 4 10 1 76.22 18.68 48.03 o 6 10 1 1835.01 1770.35 74.77 o 8 10 1 213.74 277.51 50.70 o 10 10 1 145.00 96.06 50.70 o 12 10 1 94.15 162.76 50.70 o 14 10 1 32.36 18.68 64.04 o -11 11 1 29.39 -34.69 56.03 o -9 11 1 4.50 -50.69 50.69 o -7 11 1 0.38 -32.02 53.36 o -5 11 1 505.05 488.37 58.71 o -3 11 1 3.33 -45.36 45.36 o -1 11 1 517.31 491.04 48.04 o 1 11 1 815.92 912.81 64.06 o 3 11 1 9.93 5.34 53.36 o 5 11 1 25.65 8.00 53.36 o 7 11 1 34.08 106.73 58.70 o 9 11 1 13.21 -10.67 56.03 o 11 11 1 108.67 56.03 53.37 o -6 12 1 290.99 437.62 61.37 o -4 12 1 81.62 -58.70 58.70 o -2 12 1 0.76 -21.35 58.70 o 0 12 1 40.97 53.36 58.70 o 2 12 1 196.63 128.08 61.37 o 4 12 1 15.80 -50.70 56.03 o 6 12 1 538.94 336.25 64.05 o -24 0 2 29.86 74.71 80.05 o -22 0 2 123.41 88.05 50.70 o -20 0 2 568.67 440.36 53.38 o -18 0 2 2496.35 2489.74 90.83 o -16 0 2 9792.74 9540.94 265.55 o -14 0 2 191.35 170.78 32.02 o -12 0 2 13299.43 13953.85 377.06 o -10 0 2 6915.45 7353.40 201.28 o -8 0 2 1093.11 929.58 34.73 o -6 0 2 29525.47 31538.07 837.69 o -4 0 2 38692.27 45877.21 1218.66 o -2 0 2 343.59 496.78 16.03 o 0 0 2 39054.71 39179.88 909.41 o 2 0 2 6894.16 7281.92 195.34 o 4 0 2 18204.78 20992.89 486.29 o 6 0 2 680.69 819.80 29.37 o 8 0 2 249.96 202.83 18.68 o 10 0 2 349.08 320.27 21.35 o 12 0 2 31305.51 31228.63 724.41 o 14 0 2 7962.99 7837.78 190.32 o 16 0 2 408.15 373.62 42.70 o 18 0 2 3583.36 3180.42 106.90 o 20 0 2 0.62 -64.04 64.04 o 22 0 2 251.95 224.15 69.38 o 24 0 2 70.01 53.36 82.71 o -25 1 2 60.15 50.70 50.70 o -23 1 2 1113.44 894.22 56.06 o -21 1 2 63.08 53.36 34.69 o -19 1 2 601.50 867.39 45.37 o -17 1 2 6.14 26.68 26.68 o -15 1 2 793.58 736.74 34.70 o -13 1 2 1414.94 1321.95 34.72 o -11 1 2 42290.76 43334.59 756.97 o -9 1 2 8182.05 8660.80 145.15 o -7 1 2 24104.17 23352.42 380.94 o -5 1 2 103254.77 109740.05 1789.16 o -3 1 2 2529.44 2644.45 50.96 o -1 1 2 713.34 545.33 10.69 o 1 1 2 10595.82 11985.23 227.12 o 3 1 2 2980.59 2894.32 48.28 o 5 1 2 70720.30 76899.77 1253.45 o 7 1 2 92432.28 89412.59 1560.98 o 9 1 2 5489.63 4717.63 80.41 o 11 1 2 7858.29 7751.23 131.47 o 13 1 2 1613.17 1370.12 32.05 o 15 1 2 393.02 453.68 26.69 o 17 1 2 58.91 61.37 29.35 o 19 1 2 2461.28 2622.99 77.46 o 21 1 2 98.02 176.10 48.03 o 23 1 2 213.68 197.46 56.04 o -24 2 2 0.61 -29.35 48.03 o -22 2 2 163.61 146.76 42.69 o -20 2 2 35.13 -2.67 34.69 o -18 2 2 3496.94 3594.64 82.85 o -16 2 2 8746.96 8446.06 168.87 o -14 2 2 2.22 5.34 18.68 o -12 2 2 12382.65 11434.08 191.02 o -10 2 2 1185.41 1153.71 26.71 o -8 2 2 79.14 56.04 10.67 o -6 2 2 35949.05 36732.19 599.53 o -4 2 2 128695.47 137030.88 2230.68 o -2 2 2 5803.03 5789.71 96.99 o 0 2 2 296581.53 297763.06 5604.83 o 2 2 2 280729.31 279070.88 5235.40 o 4 2 2 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