#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/78/2017807.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2017807_Fobs loop_ _publ_author_name 'Manszewski, Tomasz' 'Pruka\/la, Dorota' 'Pruka\/la, Wies\/law' 'Kubicki, Maciej' _publ_section_title ; Two isomorphous azastilbene derivatives: 1-(2-chlorobenzyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]pyridinium chloride and 1-(2-bromobenzyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]pyridinium bromide ; _journal_coeditor_code FG3177 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o493 _journal_page_last o495 _journal_volume 66 _journal_year 2010 _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 105.793 _cell_angle_gamma 90.000 _cell_length_a 26.4620 _cell_length_b 9.4974 _cell_length_c 14.8130 _exptl_crystal_F_000 1776.00 _reflns_d_resolution_high 0.8256 _[local]_cod_data_source_file fg3177IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' wpa1193 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 938.92 _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 4 0 0 2863.63 3060.01 47.67 o 6 0 0 126256.38 124175.91 715.72 o 8 0 0 2.58 202.92 57.98 o 10 0 0 34948.89 35149.08 222.43 o 12 0 0 14337.62 15136.46 242.22 o 14 0 0 17472.08 18740.06 272.10 o 16 0 0 51626.05 52012.07 276.42 o 18 0 0 1235.47 1017.42 87.88 o 20 0 0 206.49 244.11 136.77 o 22 0 0 3364.88 2851.93 179.49 o 24 0 0 411.78 224.67 170.56 o 26 0 0 2247.50 2306.52 199.60 o 28 0 0 254.09 210.09 285.59 o 30 0 0 130.09 120.17 313.94 o 1 1 0 505.17 397.77 35.50 o 3 1 0 1111.91 1045.34 28.04 o 5 1 0 111107.82 111269.05 202.19 o 7 1 0 26049.10 25661.43 155.69 o 9 1 0 30965.16 32110.58 120.03 o 11 1 0 45990.79 44238.54 203.67 o 13 1 0 13664.05 14031.20 97.55 o 15 1 0 1040.65 1036.05 81.69 o 17 1 0 619.99 483.45 66.66 o 19 1 0 1432.49 1335.47 114.55 o 21 1 0 10852.77 11153.16 181.67 o 23 1 0 1653.32 1690.39 145.94 o 25 1 0 4048.31 4384.75 149.85 o 27 1 0 4052.65 4358.97 299.16 o 29 1 0 299.83 358.86 240.94 o 0 2 0 24613.28 25447.94 153.25 o 2 2 0 135884.92 134183.09 186.97 o 4 2 0 80346.33 80657.37 421.70 o 6 2 0 1725.05 1897.93 38.72 o 8 2 0 29.62 42.85 40.69 o 10 2 0 15763.73 16684.49 121.03 o 12 2 0 11414.26 10483.47 93.74 o 14 2 0 6946.06 6807.28 89.30 o 16 2 0 2282.23 2095.83 78.70 o 18 2 0 14713.29 14903.01 156.11 o 20 2 0 16904.76 16919.76 217.11 o 22 2 0 3777.36 3688.54 133.06 o 24 2 0 46.80 57.38 145.35 o 26 2 0 629.33 414.59 169.19 o 28 2 0 997.58 1009.91 185.05 o 30 2 0 840.68 793.06 250.36 o 1 3 0 73714.40 75988.61 216.77 o 3 3 0 602.67 578.80 42.40 o 5 3 0 8064.13 8854.41 187.67 o 7 3 0 87919.37 88785.80 231.68 o 9 3 0 22370.84 20117.49 127.32 o 11 3 0 8.63 26.02 73.55 o 13 3 0 17582.80 17618.17 149.08 o 15 3 0 14525.78 14203.45 154.61 o 17 3 0 5376.43 4970.11 123.59 o 19 3 0 414.30 262.75 106.53 o 21 3 0 125.93 143.30 121.45 o 23 3 0 8428.58 8151.32 193.53 o 25 3 0 4587.94 4654.30 192.15 o 27 3 0 176.65 167.94 170.26 o 29 3 0 1509.03 1479.89 195.30 o 0 4 0 1448.32 1034.90 98.62 o 2 4 0 18808.39 17074.87 110.87 o 4 4 0 27173.13 26366.69 215.26 o 6 4 0 133.34 53.13 33.50 o 8 4 0 2903.48 3041.68 60.47 o 10 4 0 581.44 639.02 61.01 o 12 4 0 7703.44 7493.79 226.54 o 14 4 0 4888.19 4795.99 127.48 o 16 4 0 2705.42 2581.05 105.24 o 18 4 0 2774.51 2822.55 120.01 o 20 4 0 3501.40 3409.13 174.42 o 22 4 0 3689.35 3755.63 204.51 o 24 4 0 106.69 161.87 160.65 o 26 4 0 115.93 59.78 178.13 o 28 4 0 351.69 258.58 185.27 o 1 5 0 4544.11 4722.15 87.21 o 3 5 0 7326.99 7320.03 158.92 o 5 5 0 24205.53 22902.02 370.91 o 7 5 0 525.48 476.04 44.31 o 9 5 0 2282.84 2037.48 57.86 o 11 5 0 22405.67 22941.56 279.46 o 13 5 0 134.54 139.66 134.53 o 15 5 0 655.33 570.75 200.02 o 17 5 0 305.58 454.22 131.34 o 19 5 0 9.21 0.00 184.18 o 21 5 0 5095.31 5472.12 322.59 o 23 5 0 12.32 12.81 284.74 o 25 5 0 101.16 194.09 303.36 o 27 5 0 2696.61 2865.50 265.34 o 0 6 0 16194.19 14698.78 163.21 o 2 6 0 785.77 576.55 82.74 o 4 6 0 1132.07 1012.29 83.53 o 6 6 0 34127.78 36532.32 1064.54 o 8 6 0 54.84 17.75 47.34 o 10 6 0 13962.63 13860.16 209.96 o 12 6 0 8.53 0.61 16.65 o 14 6 0 293.21 253.91 135.88 o 16 6 0 11173.00 12330.30 384.27 o 18 6 0 56.88 0.00 167.25 o 20 6 0 45.60 19.97 299.18 o 22 6 0 3506.42 3211.05 369.79 o 24 6 0 159.33 27.10 309.09 o 26 6 0 791.61 872.29 339.07 o 1 7 0 132.83 136.54 82.95 o 3 7 0 945.44 917.82 95.37 o 5 7 0 5425.11 4987.18 215.60 o 7 7 0 510.40 673.74 134.81 o 9 7 0 6307.04 6458.57 282.84 o 11 7 0 1744.82 1910.45 160.33 o 13 7 0 95.16 86.15 228.87 o 15 7 0 684.41 667.62 190.03 o 17 7 0 11.96 0.00 184.37 o 19 7 0 694.29 440.99 224.44 o 21 7 0 2.47 19.65 186.75 o 23 7 0 275.31 473.64 266.38 o 0 8 0 639.46 462.62 138.38 o 2 8 0 2587.11 2823.70 107.46 o 4 8 0 9271.81 10348.85 158.54 o 6 8 0 850.07 923.78 160.50 o 8 8 0 3643.24 3443.89 181.38 o 10 8 0 626.05 762.07 175.71 o 12 8 0 3300.65 3485.56 214.87 o 14 8 0 992.36 1053.54 213.95 o 16 8 0 797.73 660.87 218.85 o 18 8 0 1146.99 1222.78 357.74 o 20 8 0 699.18 939.34 356.98 o 22 8 0 159.23 449.48 413.71 o 1 9 0 845.48 831.64 113.10 o 3 9 0 279.86 238.33 115.86 o 5 9 0 65.58 0.00 41.12 o 7 9 0 1161.41 972.76 183.74 o 9 9 0 1787.87 2113.81 241.56 o 11 9 0 9.25 0.00 202.85 o 13 9 0 650.83 541.73 219.49 o 15 9 0 645.30 801.74 210.84 o 17 9 0 709.30 709.45 360.64 o 19 9 0 46.08 130.26 400.14 o 0 10 0 457.96 492.96 173.28 o 2 10 0 308.28 95.95 123.22 o 4 10 0 152.18 40.53 176.01 o 6 10 0 371.32 269.46 187.26 o 8 10 0 0.34 99.52 200.55 o 10 10 0 5.83 8.49 631.54 o 12 10 0 37.47 0.00 214.53 o 14 10 0 19.02 117.66 222.51 o 1 11 0 328.47 597.44 163.05 o 3 11 0 12.78 0.00 159.03 o 5 11 0 1004.11 1280.36 178.96 o 7 11 0 2.40 0.23 171.92 o 9 11 0 0.46 0.00 65.60 o -31 1 1 720.93 415.82 239.87 o -29 1 1 0.37 0.00 172.76 o -27 1 1 1126.90 1380.62 229.79 o -25 1 1 322.34 261.03 148.88 o -23 1 1 536.32 365.51 108.06 o -21 1 1 499.14 404.11 108.22 o -19 1 1 4112.45 3615.67 113.20 o -17 1 1 5821.32 6369.23 83.87 o -15 1 1 14235.06 14103.66 180.96 o -13 1 1 6247.15 6922.75 74.92 o -11 1 1 12196.07 11804.29 78.77 o -9 1 1 13364.17 13028.92 108.59 o -7 1 1 11461.32 12204.99 80.32 o -5 1 1 30440.26 31312.46 329.05 o -3 1 1 18059.41 17955.72 62.44 o -1 1 1 4011.56 2619.75 99.69 o 1 1 1 7297.03 6254.09 756.12 o 3 1 1 4735.65 4891.74 52.26 o 5 1 1 25551.87 26758.90 298.64 o 7 1 1 66381.13 68329.62 169.53 o 9 1 1 768.27 759.38 45.47 o 11 1 1 37389.41 41017.32 251.29 o 13 1 1 8374.06 8553.61 87.15 o 15 1 1 9409.08 9551.76 125.67 o 17 1 1 6553.79 6401.45 107.80 o 19 1 1 1942.32 2085.26 98.82 o 21 1 1 2635.78 2489.07 115.23 o 23 1 1 1296.79 1303.88 146.10 o 25 1 1 43.76 86.79 150.25 o 27 1 1 832.60 786.64 148.94 o 29 1 1 683.83 657.73 188.25 o -30 2 1 414.44 433.46 253.98 o -28 2 1 320.55 385.17 235.20 o -26 2 1 260.65 383.93 156.24 o -24 2 1 2448.33 2185.35 129.42 o -22 2 1 3505.61 3447.95 134.76 o -20 2 1 7669.55 7763.10 139.98 o -18 2 1 143.50 142.79 99.58 o -16 2 1 7659.99 7676.68 125.86 o -14 2 1 3542.12 3183.88 92.78 o -12 2 1 11459.24 12089.53 102.44 o -10 2 1 18358.56 19630.76 128.65 o -8 2 1 1665.71 1782.62 60.92 o -6 2 1 24494.29 24453.09 190.50 o -4 2 1 38157.94 38968.08 337.85 o -2 2 1 70662.49 73931.88 140.64 o 0 2 1 116854.57 113063.56 760.92 o 2 2 1 272.48 331.85 37.93 o 4 2 1 45691.89 47387.35 256.10 o 6 2 1 15668.87 16521.81 101.24 o 8 2 1 19271.60 20324.43 164.63 o 10 2 1 23964.97 25437.70 128.05 o 12 2 1 22624.54 23036.17 223.51 o 14 2 1 2074.75 2048.48 77.63 o 16 2 1 6232.89 6503.25 108.35 o 18 2 1 9394.48 9462.79 148.64 o 20 2 1 42.06 0.00 61.71 o 22 2 1 224.57 166.91 161.58 o 24 2 1 3657.57 3517.67 171.01 o 26 2 1 519.02 324.46 165.45 o 28 2 1 847.92 722.13 181.79 o -29 3 1 116.59 17.40 93.85 o -27 3 1 136.98 172.41 166.45 o -25 3 1 234.67 167.08 141.32 o -23 3 1 636.32 473.86 124.43 o -21 3 1 462.08 386.47 123.75 o -19 3 1 444.67 343.93 111.47 o -17 3 1 127.94 40.34 45.99 o -15 3 1 3071.86 2817.04 100.52 o -13 3 1 267.93 169.46 59.68 o -11 3 1 3688.88 3828.05 82.06 o -9 3 1 567.65 641.89 52.57 o -7 3 1 807.46 959.22 42.07 o -5 3 1 1010.17 898.68 62.90 o -3 3 1 7769.83 8374.04 68.54 o -1 3 1 28453.08 30201.53 116.56 o 1 3 1 9983.81 10592.80 94.94 o 3 3 1 8117.98 8739.43 169.63 o 5 3 1 14747.21 15873.43 158.63 o 7 3 1 1597.41 1949.60 77.55 o 9 3 1 2111.66 2568.22 100.09 o 11 3 1 8731.73 8547.63 104.11 o 13 3 1 823.54 881.51 82.01 o 15 3 1 11.92 25.80 89.30 o 17 3 1 1665.41 1609.29 112.86 o 19 3 1 67.64 2.42 31.88 o 21 3 1 1148.56 805.07 121.70 o 23 3 1 350.25 179.95 189.25 o 25 3 1 24.64 33.97 149.39 o 27 3 1 224.84 294.19 189.92 o 29 3 1 12.54 59.81 189.09 o -28 4 1 45.16 36.24 89.94 o -26 4 1 4135.94 4137.80 193.98 o -24 4 1 111.18 11.95 70.60 o -22 4 1 4219.93 4121.92 161.57 o -20 4 1 1462.19 1412.62 126.48 o -18 4 1 21.39 0.00 27.45 o -16 4 1 17816.39 18406.91 181.17 o -14 4 1 2108.60 2028.02 112.87 o -12 4 1 2556.45 2670.12 97.00 o -10 4 1 33627.17 33258.31 385.46 o -8 4 1 1043.01 981.79 52.43 o -6 4 1 9037.77 9292.57 283.81 o -4 4 1 25947.08 26356.00 270.93 o -2 4 1 2826.02 2904.91 63.14 o 0 4 1 20693.33 20110.26 156.93 o 2 4 1 12042.88 12797.15 103.94 o 4 4 1 3481.28 4006.71 94.11 o 6 4 1 63950.29 66709.78 493.18 o 8 4 1 818.38 992.15 101.39 o 10 4 1 6216.06 6819.15 144.88 o 12 4 1 7141.32 7515.74 254.66 o 14 4 1 1746.45 1869.80 116.15 o 16 4 1 13465.23 13443.54 232.68 o 18 4 1 1300.48 1293.22 114.11 o 20 4 1 64.67 55.25 77.92 o 22 4 1 9329.61 8706.12 247.07 o 24 4 1 13.45 13.00 56.25 o 26 4 1 237.15 164.71 192.11 o 28 4 1 527.96 527.60 203.03 o -27 5 1 745.66 622.66 248.89 o -25 5 1 240.91 303.95 278.56 o -23 5 1 98.47 68.52 289.37 o -21 5 1 1723.12 1943.11 175.34 o -19 5 1 344.02 372.82 144.55 o -17 5 1 235.65 174.50 127.40 o -15 5 1 326.81 280.63 143.74 o -13 5 1 948.91 913.82 109.09 o -11 5 1 3409.87 3411.70 81.97 o -9 5 1 110.95 173.88 56.91 o -7 5 1 265.86 243.03 92.28 o -5 5 1 18482.28 19903.43 138.29 o -3 5 1 1458.91 1557.03 71.74 o -1 5 1 257.30 191.40 62.19 o 1 5 1 48019.52 50260.50 218.61 o 3 5 1 43.38 0.00 76.95 o 5 5 1 19323.46 18952.51 186.79 o 7 5 1 845.30 748.04 78.38 o 9 5 1 290.09 312.93 109.34 o 11 5 1 10907.15 11412.33 191.32 o 13 5 1 4190.46 4155.64 154.96 o 15 5 1 697.11 695.37 213.44 o 17 5 1 3001.91 2887.86 272.93 o 19 5 1 1065.52 806.64 274.62 o 21 5 1 698.30 315.15 283.91 o 23 5 1 9.78 0.00 198.86 o 25 5 1 806.38 682.71 221.49 o 27 5 1 101.94 77.74 236.75 o -26 6 1 61.09 0.00 218.54 o -24 6 1 55.39 52.16 159.41 o -22 6 1 66.75 63.88 225.84 o -20 6 1 610.70 698.59 203.67 o -18 6 1 4214.83 4547.16 271.94 o -16 6 1 32.69 96.71 183.64 o -14 6 1 9554.48 9731.78 209.93 o -12 6 1 3090.36 3340.94 155.72 o -10 6 1 6.95 28.06 127.99 o -8 6 1 2279.94 2396.33 139.34 o -6 6 1 1708.93 1985.62 128.85 o -4 6 1 8159.81 8687.08 118.82 o -2 6 1 318.28 203.71 91.33 o 0 6 1 254.35 259.88 68.47 o 2 6 1 7109.63 7140.64 115.27 o 4 6 1 1470.22 1582.34 118.57 o 6 6 1 1227.07 1178.31 127.64 o 8 6 1 1832.00 1869.16 139.31 o 10 6 1 428.47 384.52 110.99 o 12 6 1 7094.23 7361.16 163.39 o 14 6 1 4.49 21.02 118.82 o 16 6 1 196.70 217.99 271.44 o 18 6 1 5072.36 5181.47 314.10 o 20 6 1 807.83 849.89 279.39 o 22 6 1 89.17 0.00 2456.75 o 24 6 1 309.16 258.36 306.53 o -23 7 1 1026.17 953.84 268.06 o -21 7 1 688.62 471.95 244.41 o -19 7 1 1270.56 1436.89 332.86 o -17 7 1 1108.36 1307.73 354.93 o -15 7 1 832.90 1051.66 200.30 o -13 7 1 1228.39 1134.52 176.89 o -11 7 1 350.27 292.83 144.63 o -9 7 1 17643.88 19913.41 809.89 o -7 7 1 2133.61 2117.84 140.02 o -5 7 1 244.40 169.97 93.46 o -3 7 1 7137.55 7269.25 126.39 o -1 7 1 6311.92 6261.37 108.80 o 1 7 1 4543.26 4487.52 114.71 o 3 7 1 369.26 300.95 93.68 o 5 7 1 1983.81 2040.55 174.43 o 7 7 1 7444.22 7405.19 182.51 o 9 7 1 642.57 770.49 185.47 o 11 7 1 2942.99 2783.24 189.25 o 13 7 1 2051.49 2220.95 152.03 o 15 7 1 96.54 121.26 142.27 o 17 7 1 1085.81 1069.87 232.25 o 19 7 1 503.66 520.88 232.65 o 21 7 1 483.67 488.90 230.15 o 23 7 1 2293.65 2193.08 301.13 o -22 8 1 61.58 0.00 555.72 o -20 8 1 99.73 372.49 415.96 o -18 8 1 301.28 252.18 363.17 o -16 8 1 182.71 143.32 214.83 o -14 8 1 3635.92 3515.44 226.62 o -12 8 1 3020.43 2850.35 209.07 o -10 8 1 4.93 60.39 157.08 o -8 8 1 46.55 0.00 76.09 o -6 8 1 1180.65 1059.14 158.21 o -4 8 1 332.56 407.82 109.08 o -2 8 1 881.54 778.07 121.46 o 0 8 1 2.34 0.00 39.46 o 2 8 1 5929.90 6076.96 119.89 o 4 8 1 387.55 472.56 141.64 o 6 8 1 281.69 235.85 148.73 o 8 8 1 59.03 93.71 165.33 o 10 8 1 51.90 156.25 172.00 o 12 8 1 203.99 200.64 179.27 o 14 8 1 58.38 11.20 120.35 o 16 8 1 371.06 382.85 222.47 o 18 8 1 680.20 537.70 365.38 o 20 8 1 143.01 0.00 202.32 o -19 9 1 0.36 28.42 348.01 o -17 9 1 433.25 355.02 391.31 o -15 9 1 526.03 484.05 218.48 o -13 9 1 28.60 0.00 97.14 o -11 9 1 1765.10 1945.15 206.79 o -9 9 1 87.06 101.62 190.23 o -7 9 1 1379.27 1080.82 181.73 o -5 9 1 2410.95 2771.38 176.73 o -3 9 1 2.15 0.00 93.02 o -1 9 1 9.32 0.00 90.43 o 1 9 1 1907.56 1985.67 115.75 o 3 9 1 10.47 0.00 82.60 o 5 9 1 27.18 0.00 47.65 o 7 9 1 382.98 250.24 175.41 o 9 9 1 114.84 350.81 198.28 o 11 9 1 1424.53 1765.77 214.54 o 13 9 1 2.31 82.21 267.54 o 15 9 1 67.76 104.54 312.06 o 17 9 1 856.07 949.39 349.57 o -14 10 1 0.54 0.00 178.03 o -12 10 1 9.76 3.54 72.58 o -10 10 1 1240.00 1452.78 211.27 o -8 10 1 0.14 98.36 192.59 o -6 10 1 268.11 302.46 196.97 o -4 10 1 1439.79 1347.47 153.20 o -2 10 1 4.89 0.00 112.98 o 0 10 1 1852.01 1924.87 132.63 o 2 10 1 12.00 0.00 67.13 o 4 10 1 217.53 68.77 85.31 o 6 10 1 3301.25 3384.27 222.39 o 8 10 1 656.88 498.90 201.87 o 10 10 1 139.13 177.05 210.84 o 12 10 1 1461.68 1590.23 252.09 o 14 10 1 535.84 411.12 227.89 o -9 11 1 59.41 57.74 189.36 o -7 11 1 17.09 58.14 166.24 o -5 11 1 417.30 419.55 171.31 o -3 11 1 87.32 104.64 196.58 o -1 11 1 26.26 7.35 116.17 o 1 11 1 225.57 259.15 158.49 o 3 11 1 58.78 47.97 171.06 o 5 11 1 133.93 71.80 161.86 o 7 11 1 2.72 75.15 176.41 o -30 0 2 105.49 87.13 303.01 o -28 0 2 2272.95 1764.41 309.34 o -26 0 2 14286.93 15594.19 437.26 o -24 0 2 455.27 239.26 180.73 o -22 0 2 8081.17 8124.18 188.92 o -20 0 2 21202.66 22013.88 209.89 o -18 0 2 1009.67 716.88 60.98 o -16 0 2 32420.81 33057.04 230.40 o -14 0 2 395.28 349.91 66.91 o -12 0 2 37989.07 36859.01 178.88 o -10 0 2 111754.07 111267.58 267.38 o -8 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