#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/51/2015184.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_2015184_Fobs loop_ _publ_author_name 'Jin, Dan' 'Zhang, De-Chun' _publ_section_title ; 4-[2-(4-Cyanophenyl)ethenyl]-N-methylpyridinium tetraphenylborate ; _journal_coeditor_code SF1010 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o657 _journal_page_last o659 _journal_volume 61 _journal_year 2005 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 111.543 _cell_angle_gamma 90.000 _cell_length_a 16.9296 _cell_length_b 10.7694 _cell_length_c 17.6647 _exptl_crystal_F_000 1144.00 _reflns_d_resolution_high 0.8301 _[local]_cod_data_source_file sf1010Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' _050621a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 289.86 _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' 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 13651.03 12965.98 75.78 o 6 0 0 4366.10 4236.17 62.60 o 8 0 0 167.80 195.07 19.56 o 10 0 0 21.20 13.31 10.50 o 12 0 0 101.90 112.96 19.49 o 14 0 0 402.18 457.54 34.55 o 16 0 0 654.53 628.16 64.33 o 18 0 0 96.13 87.21 25.42 o 3 1 0 237.46 226.52 8.59 o 5 1 0 8838.30 8307.49 44.03 o 7 1 0 703.63 629.28 17.29 o 9 1 0 510.85 589.67 19.28 o 11 1 0 463.51 472.69 20.66 o 13 1 0 1.37 22.04 8.08 o 15 1 0 207.90 219.77 22.72 o 17 1 0 189.72 160.26 21.83 o 0 2 0 141.35 124.95 10.23 o 2 2 0 33887.15 32164.15 104.81 o 4 2 0 7333.18 6930.49 38.99 o 6 2 0 1298.28 1276.09 21.30 o 8 2 0 1490.26 1499.18 33.77 o 10 2 0 3.03 13.66 10.24 o 12 2 0 402.20 456.03 19.91 o 14 2 0 381.89 316.77 21.34 o 16 2 0 269.37 327.31 40.81 o 18 2 0 51.08 69.80 16.19 o 1 3 0 2482.42 2235.07 22.52 o 3 3 0 722.08 678.81 17.62 o 5 3 0 292.54 306.25 16.69 o 7 3 0 831.19 818.19 23.36 o 9 3 0 2040.24 1999.76 35.49 o 11 3 0 183.31 213.16 19.71 o 13 3 0 603.61 669.66 50.07 o 15 3 0 65.42 81.23 18.14 o 17 3 0 932.97 1020.08 88.68 o 0 4 0 24590.12 23297.63 143.13 o 2 4 0 693.60 624.28 16.77 o 4 4 0 677.89 674.38 16.73 o 6 4 0 1623.44 1646.74 27.26 o 8 4 0 3202.98 3357.64 40.40 o 10 4 0 648.09 698.69 24.04 o 12 4 0 77.11 78.99 10.30 o 14 4 0 168.81 193.93 31.13 o 16 4 0 214.67 242.72 35.17 o 18 4 0 102.72 89.51 19.70 o 1 5 0 2540.80 2514.83 29.72 o 3 5 0 15.45 20.49 8.44 o 5 5 0 693.61 669.76 23.82 o 7 5 0 237.11 229.68 15.43 o 9 5 0 123.53 108.02 12.26 o 11 5 0 101.63 101.81 11.25 o 13 5 0 319.89 326.75 28.49 o 15 5 0 131.32 93.71 21.44 o 17 5 0 29.07 21.06 23.96 o 0 6 0 6.41 8.21 16.10 o 2 6 0 1024.72 1104.54 23.70 o 4 6 0 1269.61 1250.61 36.72 o 6 6 0 452.82 478.21 19.31 o 8 6 0 9.36 22.18 9.60 o 10 6 0 8.40 29.22 10.89 o 12 6 0 296.14 308.45 33.47 o 14 6 0 29.82 48.70 17.00 o 16 6 0 201.64 178.88 25.78 o 1 7 0 2978.49 3095.39 49.00 o 3 7 0 188.22 195.27 14.90 o 5 7 0 358.52 365.81 18.76 o 7 7 0 174.91 161.09 14.69 o 9 7 0 123.80 115.11 13.72 o 11 7 0 96.04 87.86 17.73 o 13 7 0 0.34 28.70 15.55 o 15 7 0 25.21 27.98 20.46 o 0 8 0 94.99 145.20 20.60 o 2 8 0 241.30 252.65 17.44 o 4 8 0 363.28 371.64 21.86 o 6 8 0 2704.93 2809.88 47.76 o 8 8 0 26.96 23.47 10.61 o 10 8 0 633.37 723.14 33.78 o 12 8 0 92.94 81.45 17.89 o 14 8 0 133.49 130.07 32.54 o 1 9 0 23.67 28.38 9.11 o 3 9 0 33.15 17.72 16.83 o 5 9 0 25.74 34.49 9.31 o 7 9 0 1106.73 1126.64 41.27 o 9 9 0 310.95 305.35 24.77 o 11 9 0 67.57 68.10 17.96 o 13 9 0 170.79 209.38 28.92 o 0 10 0 168.21 169.98 34.22 o 2 10 0 37.84 23.77 13.16 o 4 10 0 111.44 86.04 18.81 o 6 10 0 262.76 237.24 36.98 o 8 10 0 60.45 34.39 13.44 o 10 10 0 155.23 162.89 28.45 o 12 10 0 313.19 442.55 42.49 o 1 11 0 120.34 113.94 20.06 o 3 11 0 56.72 42.80 16.49 o 5 11 0 17.77 11.52 12.45 o 7 11 0 176.69 175.55 23.60 o 9 11 0 52.27 56.65 17.18 o 0 12 0 37.87 72.78 25.18 o 2 12 0 127.65 89.61 24.22 o 4 12 0 59.15 97.92 18.11 o 6 12 0 32.63 18.40 17.23 o -19 1 1 333.86 299.94 33.86 o -17 1 1 157.36 155.61 30.55 o -15 1 1 2148.89 2233.43 61.57 o -13 1 1 538.74 525.07 23.11 o -11 1 1 66.45 71.16 8.48 o -9 1 1 28.46 17.88 9.06 o -7 1 1 482.41 505.76 18.80 o -5 1 1 17540.61 16679.24 64.65 o -3 1 1 15246.98 14093.54 49.94 o 3 1 1 589.22 576.81 19.31 o 5 1 1 407.33 402.91 16.26 o 7 1 1 478.71 476.43 19.38 o 9 1 1 1930.26 1928.85 31.06 o 11 1 1 115.73 123.95 12.45 o 13 1 1 95.42 90.91 12.51 o 15 1 1 288.53 270.79 37.27 o 17 1 1 47.23 46.78 17.49 o -18 2 1 10.02 31.29 19.46 o -16 2 1 91.12 77.94 16.61 o -14 2 1 1173.81 1284.20 39.54 o -12 2 1 14.25 32.67 6.69 o -10 2 1 1985.49 2111.81 36.42 o -8 2 1 36.94 24.49 10.09 o -6 2 1 3584.55 3715.96 34.59 o -4 2 1 1203.41 1148.28 20.34 o -2 2 1 41240.69 38164.41 130.15 o 0 2 1 6855.10 6103.92 36.36 o 2 2 1 11351.52 11095.53 48.33 o 4 2 1 1523.63 1441.97 19.90 o 6 2 1 63.35 41.03 6.95 o 8 2 1 488.63 492.44 19.26 o 10 2 1 32.88 37.29 7.31 o 12 2 1 1.24 10.48 11.88 o 14 2 1 57.07 50.32 10.69 o 16 2 1 42.51 46.98 21.00 o 18 2 1 82.75 100.00 18.41 o -17 3 1 14.54 7.71 22.80 o -15 3 1 2512.58 2650.33 66.74 o -13 3 1 2.01 24.93 13.15 o -11 3 1 326.18 329.57 18.24 o -9 3 1 308.70 283.26 17.19 o -7 3 1 6964.84 6902.20 64.50 o -5 3 1 3799.24 3852.13 36.16 o -3 3 1 3853.00 3580.79 29.58 o -1 3 1 227.31 223.52 12.17 o 1 3 1 818.87 776.56 17.50 o 3 3 1 49.05 49.53 8.68 o 5 3 1 2.44 10.42 10.28 o 7 3 1 47.95 52.88 7.94 o 9 3 1 1106.40 1133.21 26.95 o 11 3 1 116.39 94.30 12.41 o 13 3 1 573.59 643.77 27.24 o 15 3 1 205.71 256.12 32.99 o 17 3 1 1096.09 1188.36 91.58 o -18 4 1 178.87 193.23 21.13 o -16 4 1 143.19 148.58 23.34 o -14 4 1 852.09 895.24 33.75 o -12 4 1 409.43 377.49 20.35 o -10 4 1 568.89 606.26 22.14 o -8 4 1 301.68 302.09 18.06 o -6 4 1 1074.94 1155.42 26.19 o -4 4 1 4788.42 5016.67 43.03 o -2 4 1 56.72 44.79 7.55 o 0 4 1 771.16 781.50 20.04 o 2 4 1 986.78 941.38 20.11 o 4 4 1 22.56 41.58 6.70 o 6 4 1 1910.71 1932.01 31.31 o 8 4 1 785.26 724.31 24.97 o 10 4 1 82.37 82.14 11.56 o 12 4 1 1003.53 1042.28 32.17 o 14 4 1 323.39 374.79 36.19 o 16 4 1 86.57 69.88 21.54 o -17 5 1 38.55 33.94 13.01 o -15 5 1 47.12 40.20 17.71 o -13 5 1 635.61 634.74 30.97 o -11 5 1 293.93 281.17 23.41 o -9 5 1 240.25 250.00 17.49 o -7 5 1 12.40 29.87 5.75 o -5 5 1 25.63 30.65 6.00 o -3 5 1 1943.61 1996.01 27.05 o -1 5 1 1005.68 1064.10 20.20 o 1 5 1 1798.68 1831.79 25.60 o 3 5 1 476.82 440.15 18.35 o 5 5 1 72.54 54.51 8.30 o 7 5 1 415.03 430.10 18.35 o 9 5 1 1008.75 921.56 26.52 o 11 5 1 75.24 40.28 9.86 o 13 5 1 5.94 20.14 24.11 o 15 5 1 318.37 305.67 31.29 o 17 5 1 11.90 23.14 13.75 o -16 6 1 67.89 73.83 15.22 o -14 6 1 112.17 101.83 57.14 o -12 6 1 191.15 170.52 20.02 o -10 6 1 132.21 138.53 14.83 o -8 6 1 802.82 783.18 26.09 o -6 6 1 460.97 475.95 20.58 o -4 6 1 1226.13 1274.16 28.67 o -2 6 1 2043.19 2121.45 31.41 o 0 6 1 169.06 202.89 15.33 o 2 6 1 1567.12 1641.32 28.48 o 4 6 1 539.61 518.91 20.75 o 6 6 1 74.84 74.24 9.66 o 8 6 1 1867.14 1851.86 40.34 o 10 6 1 112.59 115.95 14.80 o 12 6 1 269.10 343.13 34.85 o 14 6 1 90.53 95.03 16.83 o 16 6 1 127.56 108.95 23.23 o -15 7 1 8.50 42.31 25.16 o -13 7 1 19.87 34.57 20.36 o -11 7 1 363.50 398.00 32.95 o -9 7 1 7.28 26.81 10.85 o -7 7 1 3364.03 3306.11 58.54 o -5 7 1 251.13 246.16 16.93 o -3 7 1 276.08 276.66 15.90 o -1 7 1 168.85 187.64 16.31 o 1 7 1 1647.96 1857.86 37.13 o 3 7 1 158.47 153.10 12.17 o 5 7 1 559.73 509.16 21.17 o 7 7 1 3377.19 3372.79 64.61 o 9 7 1 404.82 376.34 23.68 o 11 7 1 433.21 483.88 38.06 o 13 7 1 96.15 89.96 17.55 o 15 7 1 52.54 52.59 15.75 o -14 8 1 22.05 50.49 16.63 o -12 8 1 19.00 47.17 16.09 o -10 8 1 137.14 117.69 20.94 o -8 8 1 10.71 39.37 9.27 o -6 8 1 931.39 973.60 27.92 o -4 8 1 26.94 47.79 9.83 o -2 8 1 6.92 14.91 10.32 o 0 8 1 359.33 414.63 19.93 o 2 8 1 70.36 54.96 9.12 o 4 8 1 58.13 68.28 9.09 o 6 8 1 4578.51 4939.89 96.03 o 8 8 1 51.78 42.61 13.43 o 10 8 1 811.07 851.02 37.42 o 12 8 1 68.30 79.32 19.44 o 14 8 1 61.99 69.98 19.09 o -13 9 1 21.31 69.74 24.19 o -11 9 1 84.21 60.66 17.04 o -9 9 1 780.04 896.65 48.67 o -7 9 1 652.67 636.56 42.81 o -5 9 1 84.27 57.48 14.66 o -3 9 1 52.70 45.12 11.00 o -1 9 1 60.06 62.86 12.44 o 1 9 1 11.31 31.17 14.44 o 3 9 1 15.74 28.28 10.81 o 5 9 1 231.41 222.20 18.60 o 7 9 1 308.34 298.93 24.17 o 9 9 1 474.69 518.82 39.96 o 11 9 1 162.00 179.56 23.66 o 13 9 1 61.63 47.54 17.22 o -12 10 1 71.01 72.18 13.71 o -10 10 1 287.71 255.45 29.59 o -8 10 1 685.68 783.90 58.04 o -6 10 1 300.63 298.13 23.45 o -4 10 1 340.10 323.94 21.18 o -2 10 1 13.12 17.89 9.99 o 0 10 1 132.55 135.02 20.49 o 2 10 1 7.37 29.57 6.72 o 4 10 1 3.32 34.28 11.42 o 6 10 1 24.24 20.24 15.38 o 8 10 1 178.21 200.79 36.30 o 10 10 1 174.61 112.65 20.01 o -9 11 1 34.07 80.20 21.38 o -7 11 1 63.68 60.07 12.43 o -5 11 1 136.27 144.91 25.06 o -3 11 1 127.37 110.50 17.27 o -1 11 1 464.15 510.48 53.21 o 1 11 1 235.90 226.73 23.72 o 3 11 1 71.41 61.71 17.02 o 5 11 1 41.38 58.65 15.08 o 7 11 1 37.07 40.98 14.41 o 9 11 1 4.70 38.33 15.05 o -6 12 1 39.84 16.81 12.83 o -4 12 1 6.87 13.37 16.57 o -2 12 1 24.01 33.07 18.15 o 0 12 1 15.17 45.47 17.58 o 2 12 1 87.69 65.43 16.72 o 4 12 1 104.07 100.10 18.15 o 6 12 1 176.97 191.79 27.09 o -18 0 2 244.37 238.61 35.49 o -16 0 2 3119.75 3355.70 136.71 o -14 0 2 1545.32 1594.81 50.18 o -12 0 2 82.30 57.18 11.61 o -10 0 2 1010.05 967.67 30.48 o -8 0 2 127.32 135.41 15.17 o -6 0 2 250.21 208.87 20.20 o -4 0 2 20818.68 19925.18 104.74 o 2 0 2 3396.02 3098.91 30.64 o 4 0 2 1553.91 1320.25 37.71 o 6 0 2 194.98 204.15 20.95 o 8 0 2 1964.64 2075.84 47.15 o 10 0 2 1076.43 1088.55 43.69 o 12 0 2 131.87 128.97 23.85 o 14 0 2 94.86 71.48 24.01 o 16 0 2 33.18 34.43 40.74 o 18 0 2 950.31 1043.11 100.25 o -19 1 2 151.67 126.66 23.28 o -17 1 2 31.34 28.60 10.66 o -15 1 2 246.87 291.15 19.46 o -13 1 2 90.62 81.34 12.41 o -11 1 2 142.26 131.31 12.01 o -9 1 2 128.53 147.15 11.85 o -7 1 2 147.65 109.59 10.45 o -5 1 2 8256.45 7855.46 38.31 o -3 1 2 3786.97 3568.79 19.88 o -1 1 2 36708.86 32847.46 113.48 o 1 1 2 374.32 261.69 8.48 o 3 1 2 22914.03 21666.86 82.46 o 5 1 2 1039.93 926.00 20.08 o 7 1 2 3304.06 3433.34 42.01 o 9 1 2 193.65 196.45 15.40 o 11 1 2 138.54 143.78 15.38 o 13 1 2 148.52 120.65 17.27 o 15 1 2 1129.45 1146.46 56.64 o 17 1 2 16.56 59.46 18.71 o -18 2 2 688.80 709.70 46.82 o -16 2 2 90.47 84.63 13.76 o -14 2 2 10.95 21.26 9.94 o -12 2 2 187.84 157.55 14.38 o -10 2 2 1764.47 1765.62 28.88 o -8 2 2 5818.72 6081.52 57.13 o -6 2 2 13633.02 13295.61 71.81 o -4 2 2 5167.33 4799.11 29.80 o -2 2 2 6606.98 6095.24 30.92 o 0 2 2 269.73 294.46 12.59 o 2 2 2 18178.97 17801.90 72.61 o 4 2 2 5713.52 5125.28 35.70 o 6 2 2 789.67 832.49 17.94 o 8 2 2 1442.68 1492.14 35.88 o 10 2 2 1135.63 1258.97 31.55 o 12 2 2 170.82 150.26 17.00 o 14 2 2 735.83 745.82 38.63 o 16 2 2 2576.17 2798.17 94.59 o -19 3 2 3.19 -20.89 20.89 o -17 3 2 26.32 46.24 11.96 o -15 3 2 146.16 148.28 18.70 o -13 3 2 71.27 69.16 11.02 o -11 3 2 269.71 277.67 38.82 o -9 3 2 30.48 45.63 8.00 o -7 3 2 13429.09 14410.01 130.23 o -5 3 2 762.82 770.91 20.58 o -3 3 2 5011.81 4514.31 30.98 o -1 3 2 795.80 679.73 25.04 o 1 3 2 1567.72 1475.52 22.42 o 3 3 2 76.49 79.71 9.28 o 5 3 2 326.72 316.17 16.49 o 7 3 2 965.57 961.97 29.36 o 9 3 2 279.15 336.66 18.11 o 11 3 2 207.19 212.89 19.06 o 13 3 2 446.62 480.63 35.27 o 15 3 2 153.79 125.09 21.94 o 17 3 2 22.27 56.27 17.22 o -18 4 2 146.45 119.64 21.29 o -16 4 2 89.19 47.55 22.76 o -14 4 2 534.56 520.40 25.09 o -12 4 2 14.39 31.53 12.79 o -10 4 2 279.23 280.38 19.70 o -8 4 2 575.44 499.47 18.02 o -6 4 2 1759.47 1767.88 31.22 o -4 4 2 712.80 750.73 16.82 o -2 4 2 149.95 139.88 11.49 o 0 4 2 657.04 687.43 17.74 o 2 4 2 658.42 659.68 16.71 o 4 4 2 54.65 60.96 7.46 o 6 4 2 85.24 71.27 10.12 o 8 4 2 101.15 96.40 10.68 o 10 4 2 392.13 380.81 20.57 o 12 4 2 633.58 647.87 29.03 o 14 4 2 76.20 63.52 21.01 o 16 4 2 6.08 -17.13 18.41 o -17 5 2 515.31 442.87 37.28 o -15 5 2 25.64 32.57 11.72 o -13 5 2 171.29 130.60 16.58 o -11 5 2 415.02 363.42 21.63 o -9 5 2 1770.65 1903.71 40.17 o -7 5 2 446.01 474.00 20.96 o -5 5 2 1097.32 1090.45 21.77 o -3 5 2 752.59 747.06 18.87 o -1 5 2 3499.74 3656.30 35.99 o 1 5 2 1779.27 1859.30 26.89 o 3 5 2 510.38 533.98 19.11 o 5 5 2 1138.55 997.11 23.48 o 7 5 2 337.37 373.67 26.93 o 9 5 2 2569.05 2640.38 54.33 o 11 5 2 130.07 94.77 17.16 o 13 5 2 2.93 30.93 16.31 o 15 5 2 335.99 379.03 35.91 o -16 6 2 45.09 42.50 16.34 o -14 6 2 102.53 82.29 18.90 o -12 6 2 179.58 148.52 19.96 o -10 6 2 118.56 99.75 12.77 o -8 6 2 224.46 239.64 17.67 o -6 6 2 72.88 66.95 10.61 o -4 6 2 15.86 -2.46 8.91 o -2 6 2 444.84 453.64 18.51 o 0 6 2 3081.27 3569.24 41.32 o 2 6 2 2672.74 2815.26 34.39 o 4 6 2 677.97 548.27 17.94 o 6 6 2 156.33 126.88 12.21 o 8 6 2 2304.08 2321.71 46.30 o 10 6 2 511.86 517.68 53.29 o 12 6 2 1.14 -0.49 20.76 o 14 6 2 156.60 151.88 31.90 o 16 6 2 31.26 6.26 12.41 o -15 7 2 82.41 77.86 14.04 o -13 7 2 35.47 66.55 17.94 o -11 7 2 308.69 345.67 26.40 o -9 7 2 457.36 488.92 23.24 o -7 7 2 1109.56 1066.08 30.04 o -5 7 2 188.78 215.61 16.36 o -3 7 2 1689.42 1623.89 31.10 o -1 7 2 109.43 105.97 12.13 o 1 7 2 568.97 589.83 20.31 o 3 7 2 49.68 63.04 9.15 o 5 7 2 1849.84 1875.45 37.06 o 7 7 2 805.10 755.99 29.92 o 9 7 2 318.04 345.26 30.21 o 11 7 2 298.13 235.83 33.55 o 13 7 2 58.13 58.83 13.99 o 15 7 2 21.85 44.23 14.46 o -14 8 2 36.62 62.24 17.86 o -12 8 2 57.99 46.99 15.02 o -10 8 2 176.56 152.61 28.59 o -8 8 2 279.27 264.55 18.18 o -6 8 2 589.08 603.45 26.56 o -4 8 2 620.46 563.55 21.14 o -2 8 2 165.84 174.69 15.63 o 0 8 2 105.68 71.17 9.83 o 2 8 2 224.70 255.43 17.23 o 4 8 2 313.76 341.67 18.61 o 6 8 2 395.72 360.57 23.00 o 8 8 2 117.15 121.29 19.68 o 10 8 2 15.72 27.92 12.53 o 12 8 2 321.73 364.06 32.35 o 14 8 2 134.99 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