#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:45:31 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181286 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/64/2236406.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_2236406_Fobs loop_ _publ_author_name 'Vumbaco, David J.' 'Kammer, Michael N.' 'Koplitz, Lynn V.' 'Mague, Joel T.' _publ_section_title ; 4-Cyanoanilinium bromide ; _journal_coeditor_code JJ2147 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2884 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 91.719 _cell_angle_beta 93.290 _cell_angle_gamma 101.428 _cell_length_a 4.3102 _cell_length_b 6.1076 _cell_length_c 14.5105 _exptl_crystal_F_000 196.00 _reflns_d_resolution_high 0.7288 _cod_data_source_file jj2147Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' LK110_0m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 104.44 _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' 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 0 212.76 243.08 4.98 o 2 0 0 607.41 599.26 9.35 o 3 0 0 22.44 22.29 1.39 o 4 0 0 136.37 135.10 3.84 o 5 0 0 401.52 414.79 17.34 o -5 1 0 115.09 117.15 6.35 o -4 1 0 819.53 824.26 17.14 o -3 1 0 747.99 691.61 14.08 o -2 1 0 5091.92 5176.94 87.55 o -1 1 0 1816.97 1959.51 37.08 o 0 1 0 27.38 19.43 0.89 o 1 1 0 4261.34 4629.08 71.38 o 2 1 0 816.45 778.62 12.84 o 3 1 0 1365.41 1331.08 26.22 o 4 1 0 665.15 704.66 16.95 o 5 1 0 141.36 151.31 6.03 o -5 2 0 494.17 494.59 14.21 o -4 2 0 322.38 315.22 7.42 o -3 2 0 113.58 116.55 3.81 o -2 2 0 201.05 197.74 8.67 o -1 2 0 3698.07 3912.29 74.17 o 0 2 0 6016.65 6105.92 149.43 o 1 2 0 1307.10 1261.08 19.96 o 2 2 0 684.72 664.35 11.02 o 3 2 0 15.22 15.84 1.54 o 4 2 0 115.61 120.07 5.05 o 5 2 0 201.17 229.85 9.14 o -5 3 0 71.34 74.02 3.28 o -4 3 0 533.37 534.12 11.47 o -3 3 0 1178.48 1172.58 23.08 o -2 3 0 3283.53 3506.55 66.66 o -1 3 0 859.49 865.71 14.22 o 0 3 0 52.52 49.26 1.36 o 1 3 0 333.17 326.74 5.78 o 2 3 0 1242.94 1213.19 23.99 o 3 3 0 608.66 631.21 15.24 o 4 3 0 476.38 490.97 16.26 o -5 4 0 539.11 538.63 17.39 o -4 4 0 483.12 482.99 11.75 o -3 4 0 75.87 74.07 2.85 o -2 4 0 184.62 189.20 5.02 o -1 4 0 834.35 911.27 21.32 o 0 4 0 2800.38 2872.90 53.25 o 1 4 0 1190.17 1220.35 23.49 o 2 4 0 453.61 450.18 11.23 o 3 4 0 1.59 -1.53 2.94 o -5 5 0 26.43 22.65 2.85 o -4 5 0 353.56 363.23 9.42 o -3 5 0 874.99 853.74 19.35 o -2 5 0 1202.94 1214.49 26.53 o -1 5 0 1025.47 1002.44 23.88 o 0 5 0 151.75 147.72 5.14 o 1 5 0 285.58 313.07 18.76 o 2 5 0 387.00 402.34 28.61 o -4 6 0 332.67 310.22 8.50 o -3 6 0 119.27 119.67 4.19 o -2 6 0 20.40 17.71 1.95 o -1 6 0 217.61 217.31 5.62 o 0 6 0 2137.99 2069.84 62.94 o 1 6 0 204.65 207.18 9.47 o 2 6 0 307.24 330.46 13.75 o -3 7 0 279.58 253.89 8.70 o -2 7 0 1197.38 1173.64 26.29 o -1 7 0 353.15 347.38 12.93 o 0 7 0 135.52 128.57 6.99 o 1 7 0 181.28 194.60 9.75 o 2 7 0 2.82 -5.29 5.29 o -1 8 0 357.08 342.13 13.21 o 0 8 0 293.40 243.24 16.80 o 0 -8 1 354.39 389.07 19.74 o 1 -8 1 279.39 286.03 11.75 o -2 -7 1 266.97 260.05 17.39 o -1 -7 1 189.83 201.38 10.09 o 0 -7 1 151.54 147.69 17.10 o 1 -7 1 96.97 92.69 5.72 o 2 -7 1 245.00 255.76 10.28 o 3 -7 1 449.13 448.00 13.67 o 4 -7 1 372.53 361.11 23.50 o -2 -6 1 116.01 95.18 9.05 o -1 -6 1 1091.34 1150.88 87.84 o 0 -6 1 396.67 398.60 14.72 o 1 -6 1 442.07 440.38 9.87 o 2 -6 1 244.72 257.37 7.01 o 3 -6 1 121.96 124.45 4.42 o 4 -6 1 153.34 165.71 6.51 o -3 -5 1 724.40 746.30 39.01 o -2 -5 1 508.37 497.70 24.62 o -1 -5 1 388.49 413.10 19.98 o 0 -5 1 267.51 276.36 7.22 o 1 -5 1 91.16 94.35 2.99 o 2 -5 1 926.48 911.11 20.30 o 3 -5 1 739.03 745.32 17.06 o 4 -5 1 647.22 660.96 15.66 o 5 -5 1 167.26 173.73 9.29 o -4 -4 1 133.05 136.90 8.70 o -3 -4 1 80.01 85.92 4.37 o -2 -4 1 649.72 638.91 14.55 o -1 -4 1 500.11 486.13 15.71 o 0 -4 1 1067.65 1068.94 20.38 o 1 -4 1 843.83 814.31 16.81 o 2 -4 1 1176.70 1130.64 24.82 o 3 -4 1 51.54 52.83 2.51 o 4 -4 1 38.95 43.02 2.66 o 5 -4 1 209.53 217.46 13.28 o -4 -3 1 309.31 312.95 20.39 o -3 -3 1 929.41 955.25 22.35 o -2 -3 1 947.58 926.62 17.99 o -1 -3 1 423.80 385.32 6.67 o 0 -3 1 105.07 104.49 2.24 o 1 -3 1 1.56 1.32 0.46 o 2 -3 1 705.53 674.34 12.45 o 3 -3 1 996.44 1004.48 19.88 o 4 -3 1 819.90 824.48 16.98 o 5 -3 1 363.56 366.46 11.13 o -5 -2 1 251.27 276.05 10.50 o -4 -2 1 316.21 310.63 9.21 o -3 -2 1 71.13 72.08 2.63 o -2 -2 1 179.75 180.85 4.24 o -1 -2 1 562.59 582.54 9.50 o 0 -2 1 2077.95 2109.48 32.87 o 1 -2 1 2175.51 2265.02 35.17 o 2 -2 1 768.56 754.18 12.07 o 3 -2 1 856.43 887.96 17.69 o 4 -2 1 39.83 45.83 2.30 o 5 -2 1 173.27 174.67 6.42 o -5 -1 1 25.58 32.07 3.11 o -4 -1 1 314.06 312.12 7.53 o -3 -1 1 966.02 935.64 18.86 o -2 -1 1 1682.88 1636.21 25.72 o -1 -1 1 2810.18 3002.69 46.56 o 0 -1 1 350.39 332.16 5.44 o 1 -1 1 770.88 806.89 12.72 o 2 -1 1 398.21 382.15 8.13 o 3 -1 1 941.61 904.89 18.16 o 4 -1 1 1499.78 1476.30 29.47 o 5 -1 1 293.26 317.29 13.49 o -5 0 1 409.96 428.08 16.95 o -4 0 1 517.67 514.60 10.55 o -3 0 1 295.14 299.59 7.60 o -2 0 1 65.33 65.56 1.86 o -1 0 1 1415.55 1529.76 27.08 o 1 0 1 631.62 653.26 10.37 o 2 0 1 3321.31 3294.76 62.12 o 3 0 1 900.68 877.30 14.92 o 4 0 1 23.05 23.33 2.14 o 5 0 1 103.71 107.34 4.97 o -5 1 1 4.69 3.46 1.78 o -4 1 1 185.66 183.30 4.70 o -3 1 1 1213.61 1220.73 23.99 o -2 1 1 2079.14 1965.40 37.47 o -1 1 1 1628.04 1705.00 32.35 o 0 1 1 57.35 50.37 1.63 o 1 1 1 5163.84 5407.30 83.18 o 2 1 1 920.73 920.08 14.92 o 3 1 1 973.45 976.61 17.76 o 4 1 1 979.91 1046.78 27.71 o 5 1 1 277.14 298.82 9.75 o -5 2 1 404.01 396.02 10.32 o -4 2 1 652.43 644.21 17.37 o -3 2 1 681.12 708.94 14.27 o -2 2 1 312.58 355.65 7.27 o -1 2 1 114.22 127.74 2.61 o 0 2 1 1714.05 1651.39 35.00 o 1 2 1 1275.61 1300.41 26.12 o 2 2 1 3792.60 4288.09 99.59 o 3 2 1 203.84 196.06 5.39 o 4 2 1 19.72 19.85 2.58 o 5 2 1 43.22 46.56 6.06 o -5 3 1 6.44 1.57 1.54 o -4 3 1 106.98 110.86 3.46 o -3 3 1 650.44 650.50 13.16 o -2 3 1 1640.90 1607.62 30.90 o -1 3 1 880.73 817.81 14.94 o 0 3 1 2162.92 2307.78 39.35 o 1 3 1 204.97 214.61 4.02 o 2 3 1 148.61 146.30 4.83 o 3 3 1 502.91 532.99 11.70 o 4 3 1 541.18 562.39 16.22 o -5 4 1 308.95 322.68 12.53 o -4 4 1 629.60 624.61 14.75 o -3 4 1 454.61 444.12 10.53 o -2 4 1 61.61 57.84 2.23 o -1 4 1 4.58 2.58 1.00 o 0 4 1 761.54 746.11 16.68 o 1 4 1 1251.10 1264.20 28.00 o 2 4 1 1043.56 1025.70 28.16 o 3 4 1 603.52 544.19 34.67 o -5 5 1 8.71 14.66 4.41 o -4 5 1 15.63 14.73 1.96 o -3 5 1 326.98 320.73 8.13 o -2 5 1 963.77 943.17 20.79 o -1 5 1 1376.70 1363.71 28.29 o 0 5 1 472.76 474.74 11.24 o 1 5 1 411.71 423.95 10.61 o 2 5 1 39.46 42.20 12.46 o -4 6 1 484.87 482.56 12.94 o -3 6 1 479.74 470.32 11.47 o -2 6 1 85.40 85.79 3.39 o -1 6 1 3.57 3.58 1.90 o 0 6 1 324.45 339.13 8.73 o 1 6 1 264.31 253.21 10.78 o 2 6 1 1217.97 1224.90 39.63 o -4 7 1 3.10 -2.47 3.06 o -3 7 1 147.17 149.38 5.05 o -2 7 1 563.98 567.65 13.57 o -1 7 1 461.84 463.07 12.48 o 0 7 1 372.58 368.01 19.74 o 1 7 1 428.09 411.99 24.09 o -1 8 1 40.51 46.42 7.64 o 0 8 1 108.00 95.65 9.87 o 0 -8 2 410.69 436.78 21.97 o 1 -8 2 516.54 529.62 24.56 o -2 -7 2 413.52 401.65 24.21 o -1 -7 2 327.95 343.35 22.74 o 0 -7 2 249.82 255.59 17.16 o 1 -7 2 0.69 -0.67 2.74 o 2 -7 2 175.35 172.12 8.05 o 3 -7 2 931.09 913.39 25.49 o 4 -7 2 194.10 199.18 15.39 o -3 -6 2 94.21 100.35 9.64 o -2 -6 2 0.98 2.59 4.23 o -1 -6 2 222.37 255.86 45.30 o 0 -6 2 256.50 264.06 14.45 o 1 -6 2 2579.66 2593.84 78.39 o 2 -6 2 448.06 431.43 12.97 o 3 -6 2 171.47 178.03 6.63 o 4 -6 2 20.38 20.24 3.80 o -3 -5 2 427.08 430.28 17.86 o -2 -5 2 537.32 545.43 18.10 o -1 -5 2 1129.28 1145.56 36.55 o 0 -5 2 785.22 817.88 20.35 o 1 -5 2 21.52 21.40 1.81 o 2 -5 2 954.72 922.46 20.67 o 3 -5 2 467.77 473.32 11.41 o 4 -5 2 432.18 432.17 13.11 o 5 -5 2 401.57 454.76 28.44 o -4 -4 2 388.50 407.84 14.07 o -3 -4 2 225.18 223.89 10.42 o -2 -4 2 72.76 74.34 4.94 o -1 -4 2 145.06 129.95 3.56 o 0 -4 2 1205.81 1243.05 19.97 o 1 -4 2 4128.75 4289.97 72.97 o 2 -4 2 434.16 449.86 9.39 o 3 -4 2 475.16 464.44 9.93 o 4 -4 2 15.93 15.16 1.78 o 5 -4 2 35.73 29.14 4.52 o -4 -3 2 70.44 75.09 3.84 o -3 -3 2 590.29 593.78 26.34 o -2 -3 2 847.41 828.14 15.13 o -1 -3 2 4362.89 4356.24 67.74 o 0 -3 2 621.88 609.44 10.07 o 1 -3 2 81.61 74.90 2.48 o 2 -3 2 749.12 762.11 13.53 o 3 -3 2 426.69 433.39 9.17 o 4 -3 2 817.08 818.25 17.07 o 5 -3 2 444.77 451.17 13.20 o -5 -2 2 216.68 228.18 9.06 o -4 -2 2 853.88 841.79 23.66 o -3 -2 2 687.20 655.31 15.05 o -2 -2 2 119.92 115.04 2.82 o -1 -2 2 103.89 101.83 2.11 o 0 -2 2 4111.19 4291.02 66.61 o 1 -2 2 2867.15 3072.84 47.65 o 2 -2 2 1645.29 1705.86 26.81 o 3 -2 2 667.65 660.92 13.40 o 4 -2 2 30.46 34.30 2.26 o 5 -2 2 9.46 5.52 2.18 o -5 -1 2 99.12 99.76 5.31 o -4 -1 2 48.45 49.90 2.51 o -3 -1 2 659.45 649.50 13.40 o -2 -1 2 2374.93 2393.62 40.93 o -1 -1 2 3885.23 3923.31 74.56 o 0 -1 2 1799.76 1998.61 41.08 o 1 -1 2 324.52 309.67 5.07 o 2 -1 2 202.63 224.25 4.66 o 3 -1 2 1051.51 1078.62 24.16 o 4 -1 2 312.41 292.52 8.82 o 5 -1 2 529.50 548.48 15.65 o -5 0 2 426.35 446.03 11.72 o -4 0 2 1038.13 1010.01 19.30 o -3 0 2 1033.64 1014.61 18.83 o -2 0 2 231.73 231.72 4.78 o -1 0 2 147.51 175.52 5.56 o 0 0 2 418.90 430.78 10.96 o 1 0 2 10908.17 11246.88 173.02 o 2 0 2 735.41 676.37 12.76 o 3 0 2 814.49 785.29 13.40 o 4 0 2 35.79 33.43 2.74 o 5 0 2 53.98 57.44 3.80 o -5 1 2 127.53 120.51 7.70 o -4 1 2 12.42 13.29 1.53 o -3 1 2 605.34 629.93 16.06 o -2 1 2 1699.63 1652.27 42.79 o -1 1 2 5780.77 5866.55 105.18 o 0 1 2 2168.42 2323.53 65.77 o 1 1 2 1203.38 1219.59 19.17 o 2 1 2 1347.67 1424.12 22.64 o 3 1 2 7.46 7.90 1.10 o 4 1 2 418.48 431.77 16.64 o 5 1 2 427.09 457.81 13.80 o -5 2 2 285.04 285.67 7.01 o -4 2 2 1177.87 1105.67 22.30 o -3 2 2 1055.76 1060.28 31.04 o -2 2 2 400.24 399.70 10.54 o -1 2 2 116.49 124.01 3.10 o 0 2 2 2569.73 2484.08 52.25 o 1 2 2 2774.14 2889.67 45.01 o 2 2 2 427.48 387.85 7.16 o 3 2 2 662.72 676.17 18.63 o 4 2 2 303.08 322.62 13.53 o 5 2 2 11.00 11.26 3.98 o -5 3 2 297.33 281.31 7.17 o -4 3 2 0.15 -0.32 1.20 o -3 3 2 325.39 319.68 6.96 o -2 3 2 950.74 916.22 17.88 o -1 3 2 4166.09 4494.59 77.51 o 0 3 2 866.54 834.69 15.93 o 1 3 2 355.70 336.37 11.78 o 2 3 2 14.72 17.29 1.80 o 3 3 2 3.37 -1.03 2.78 o 4 3 2 373.61 401.53 16.68 o -5 4 2 122.05 132.61 6.24 o -4 4 2 1212.31 1157.15 35.23 o -3 4 2 948.53 928.28 20.58 o -2 4 2 378.01 377.21 8.86 o -1 4 2 62.93 70.76 3.70 o 0 4 2 746.77 822.53 18.23 o 1 4 2 365.83 363.32 13.83 o 2 4 2 743.18 761.69 21.65 o 3 4 2 532.54 562.99 35.61 o -5 5 2 206.60 199.65 6.29 o -4 5 2 14.76 14.14 1.86 o -3 5 2 134.56 120.35 3.88 o -2 5 2 709.74 715.24 16.13 o -1 5 2 1073.24 1071.41 21.81 o 0 5 2 813.39 826.60 18.62 o 1 5 2 419.08 426.37 16.99 o 2 5 2 17.70 18.12 3.02 o 3 5 2 12.79 24.09 6.58 o -4 6 2 538.88 530.73 12.92 o -3 6 2 564.13 541.10 12.94 o -2 6 2 335.74 331.74 8.36 o -1 6 2 60.82 63.96 3.18 o 0 6 2 16.79 18.92 2.06 o 1 6 2 465.42 482.84 18.95 o 2 6 2 210.45 249.83 15.28 o 3 6 2 266.20 312.22 18.68 o -4 7 2 27.31 31.02 5.41 o -3 7 2 15.66 17.81 2.14 o -2 7 2 201.81 183.65 5.55 o -1 7 2 587.85 607.44 15.57 o 0 7 2 420.95 423.79 15.10 o 1 7 2 378.56 403.25 17.74 o -2 8 2 216.13 202.12 15.16 o -1 8 2 140.25 133.61 11.52 o 0 8 2 54.67 43.95 7.05 o 0 -8 3 37.97 29.85 6.82 o 1 -8 3 361.30 397.77 19.98 o -1 -7 3 434.66 386.37 23.38 o 0 -7 3 334.55 378.50 21.56 o 1 -7 3 125.83 145.11 7.66 o 2 -7 3 0.45 2.66 2.91 o 3 -7 3 97.98 112.96 6.49 o 4 -7 3 245.46 233.14 16.80 o -3 -6 3 228.80 225.62 15.98 o -2 -6 3 91.19 90.48 9.17 o -1 -6 3 0.96 0.94 3.88 o 0 -6 3 254.06 264.19 17.22 o 1 -6 3 534.74 587.72 36.31 o 2 -6 3 574.04 573.45 16.62 o 3 -6 3 609.65 605.56 17.39 o 4 -6 3 435.20 423.45 13.22 o -3 -5 3 85.38 88.07 5.32 o -2 -5 3 488.71 506.82 17.05 o -1 -5 3 918.75 918.08 35.29 o 0 -5 3 1105.75 1026.91 25.56 o 1 -5 3 35.99 41.27 2.22 o 2 -5 3 579.66 595.96 13.85 o 3 -5 3 250.12 251.40 8.33 o 4 -5 3 394.11 397.04 13.00 o -4 -4 3 314.77 340.25 10.52 o -3 -4 3 508.61 517.03 14.32 o -2 -4 3 537.71 541.46 14.57 o -1 -4 3 28.21 31.69 1.84 o 0 -4 3 37.68 33.18 1.20 o 1 -4 3 857.62 877.07 15.51 o 2 -4 3 618.38 618.56 12.69 o 3 -4 3 2805.11 2922.66 55.95 o 4 -4 3 158.62 164.28 5.37 o 5 -4 3 6.71 4.04 6.11 o -4 -3 3 1.10 3.37 2.42 o -3 -3 3 79.13 77.27 3.16 o -2 -3 3 639.76 640.61 14.20 o -1 -3 3 1889.19 1875.26 29.40 o 0 -3 3 833.15 781.76 11.51 o 1 -3 3 1734.73 1849.23 31.74 o 2 -3 3 626.32 661.37 10.86 o 3 -3 3 229.42 230.48 5.44 o 4 -3 3 618.27 638.94 15.62 o 5 -3 3 457.36 457.87 13.42 o -5 -2 3 379.89 389.89 13.55 o -4 -2 3 414.83 430.60 16.35 o -3 -2 3 924.16 891.97 18.10 o -2 -2 3 865.24 886.63 19.69 o -1 -2 3 35.45 28.21 0.96 o 0 -2 3 210.05 236.17 4.13 o 1 -2 3 1360.97 1430.51 22.43 o 2 -2 3 1993.82 2102.35 32.86 o 3 -2 3 2152.05 2175.71 37.39 o 4 -2 3 427.83 427.54 15.31 o 5 -2 3 44.52 47.28 3.47 o -5 -1 3 309.87 324.17 10.07 o -4 -1 3 2.32 2.74 1.39 o -3 -1 3 1.02 0.72 1.20 o -2 -1 3 613.64 586.62 10.67 o -1 -1 3 3009.22 3044.51 58.02 o 0 -1 3 2420.82 2727.54 50.60 o 1 -1 3 4517.18 4969.11 76.60 o 2 -1 3 431.18 463.34 7.72 o 3 -1 3 63.30 57.42 2.00 o 4 -1 3 317.08 310.53 9.34 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