#------------------------------------------------------------------------------ #$Date: 2013-10-24 17:51:33 +0300 (Thu, 24 Oct 2013) $ #$Revision: 89414 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/84/2238482.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_2238482_Fobs loop_ _publ_author_name 'Checi\'nska, Lilianna' 'O\'smia\/lowski, Borys' 'Valkonen, Arto' _publ_section_title ; 6-Amino-2-(pivaloylamino)pyridinium benzoate ; _journal_coeditor_code FY2103 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1483 _journal_page_last o1484 _journal_volume 69 _journal_year 2013 _cell_angle_alpha 90.000 _cell_angle_beta 91.967 _cell_angle_gamma 90.000 _cell_length_a 15.1438 _cell_length_b 5.7099 _cell_length_c 18.7388 _exptl_crystal_F_000 672.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file fy2103Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' comp1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 159.45 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 3 0 0 6185.81 5940.64 191.99 o 4 0 0 66.65 48.71 18.23 o 5 0 0 4419.25 4615.67 148.37 o 6 0 0 833.10 934.96 60.20 o 7 0 0 1779.48 1979.20 158.02 o 8 0 0 673.15 656.98 116.79 o 9 0 0 161.66 214.47 30.84 o 10 0 0 676.08 698.81 40.67 o 11 0 0 760.09 828.61 53.48 o 12 0 0 3380.03 3512.50 139.50 o 13 0 0 263.95 258.49 17.28 o 14 0 0 911.26 955.67 82.62 o 15 0 0 135.22 63.08 34.56 o 16 0 0 303.51 297.93 64.05 o 17 0 0 27.35 106.82 48.78 o 18 0 0 5.71 -35.61 62.16 o 19 0 0 23.58 107.14 54.88 o 1 1 0 7376.57 6856.37 153.45 o 2 1 0 656.51 564.53 18.80 o 3 1 0 0.91 3.52 7.40 o 4 1 0 1604.90 1591.95 37.80 o 5 1 0 3.49 6.73 11.54 o 6 1 0 418.39 492.70 18.28 o 7 1 0 280.04 275.83 16.37 o 8 1 0 275.20 305.61 14.29 o 9 1 0 11.42 8.19 9.23 o 10 1 0 2.76 10.74 16.92 o 11 1 0 364.72 364.15 19.83 o 12 1 0 57.71 47.00 14.76 o 13 1 0 112.78 112.08 17.94 o 14 1 0 185.90 193.71 18.68 o 15 1 0 162.39 172.02 29.79 o 16 1 0 20.92 7.20 27.15 o 17 1 0 0.13 0.02 34.79 o 18 1 0 17.20 -34.84 43.86 o 19 1 0 13.02 -2.52 43.07 o 0 2 0 634.68 626.21 26.71 o 1 2 0 482.70 463.15 24.49 o 2 2 0 3208.72 3106.37 72.25 o 3 2 0 707.06 752.77 29.02 o 4 2 0 2524.07 2538.23 76.77 o 5 2 0 462.38 497.90 19.10 o 6 2 0 36.00 16.24 9.04 o 7 2 0 550.14 620.88 25.06 o 8 2 0 61.82 71.53 10.16 o 9 2 0 8.25 14.19 8.17 o 10 2 0 199.32 218.40 15.45 o 11 2 0 151.72 170.45 13.89 o 12 2 0 17.80 24.36 10.02 o 13 2 0 8.71 13.15 11.26 o 14 2 0 130.41 126.96 15.78 o 15 2 0 6.66 25.91 10.83 o 16 2 0 93.77 108.42 18.53 o 17 2 0 0.28 -22.48 37.82 o 18 2 0 95.23 109.79 36.80 o 1 3 0 146.56 144.09 14.67 o 2 3 0 149.07 142.10 11.96 o 3 3 0 433.74 505.20 20.77 o 4 3 0 587.96 540.16 31.46 o 5 3 0 933.33 1024.46 30.60 o 6 3 0 1183.19 1210.09 35.92 o 7 3 0 1.35 4.06 12.56 o 8 3 0 43.77 31.78 13.53 o 9 3 0 5.29 4.44 12.38 o 10 3 0 192.88 163.69 14.42 o 11 3 0 67.74 36.13 13.48 o 12 3 0 12.64 34.02 13.78 o 13 3 0 70.66 52.94 11.19 o 14 3 0 44.97 75.24 18.50 o 15 3 0 73.48 118.92 38.84 o 16 3 0 20.96 0.33 19.92 o 17 3 0 7.68 -15.45 45.49 o 0 4 0 486.49 414.24 30.35 o 1 4 0 51.12 67.94 14.74 o 2 4 0 768.14 761.72 30.02 o 3 4 0 157.38 157.97 11.82 o 4 4 0 34.18 25.44 12.97 o 5 4 0 103.49 113.33 15.69 o 6 4 0 33.62 33.30 10.54 o 7 4 0 100.81 131.08 18.90 o 8 4 0 0.38 6.14 13.80 o 9 4 0 78.63 59.50 14.17 o 10 4 0 179.85 170.79 19.21 o 11 4 0 0.05 9.39 20.44 o 12 4 0 1.40 18.41 17.76 o 13 4 0 120.39 99.66 15.85 o 14 4 0 485.91 520.07 40.22 o 15 4 0 144.12 229.97 33.67 o 16 4 0 4.29 -16.70 34.17 o 1 5 0 7.17 2.72 17.15 o 2 5 0 42.38 39.98 12.89 o 3 5 0 101.28 107.96 18.73 o 4 5 0 238.40 265.86 21.79 o 5 5 0 23.59 27.69 18.24 o 6 5 0 2.37 19.10 18.11 o 7 5 0 14.19 -0.36 16.39 o 8 5 0 75.02 80.69 15.07 o 9 5 0 13.28 15.78 15.73 o 10 5 0 41.04 34.90 20.29 o 11 5 0 3.94 28.85 21.07 o 12 5 0 33.21 83.44 24.47 o 13 5 0 15.15 33.83 22.41 o 14 5 0 0.27 16.86 31.99 o 0 6 0 1024.21 1096.43 70.14 o 1 6 0 178.90 169.92 18.64 o 2 6 0 492.97 518.53 38.56 o 3 6 0 271.09 265.66 25.45 o 4 6 0 19.72 21.65 19.80 o 5 6 0 50.64 46.44 16.76 o 6 6 0 2.07 -11.32 22.97 o 7 6 0 21.20 49.38 22.72 o 8 6 0 4.32 -8.50 20.66 o 9 6 0 9.00 39.66 21.64 o 10 6 0 41.98 18.81 25.99 o 11 6 0 3.82 42.19 24.91 o 1 7 0 61.84 140.52 43.82 o 2 7 0 180.31 147.52 27.96 o 3 7 0 46.70 51.39 29.42 o 4 7 0 61.25 89.14 72.09 o 5 7 0 77.89 79.18 40.66 o 6 7 0 160.36 154.13 45.39 o -19 1 1 17.98 92.64 49.05 o -18 1 1 75.23 52.17 33.46 o -17 1 1 161.18 137.08 51.30 o -16 1 1 126.07 97.64 17.13 o -15 1 1 95.67 99.60 12.69 o -14 1 1 335.05 339.05 22.98 o -13 1 1 92.34 105.73 18.66 o -12 1 1 72.53 75.80 13.06 o -11 1 1 482.37 477.64 24.32 o -10 1 1 465.05 460.06 18.83 o -9 1 1 17.56 32.10 7.69 o -8 1 1 32.43 27.07 9.72 o -7 1 1 144.89 173.65 11.69 o -6 1 1 25.54 16.68 8.68 o -5 1 1 3265.09 3527.02 73.72 o -4 1 1 271.48 239.43 11.49 o -3 1 1 114.04 133.63 10.89 o -2 1 1 1621.94 1776.88 45.12 o -1 1 1 2819.11 2691.92 65.49 o 0 1 1 7325.74 6513.72 214.47 o 1 1 1 198.91 244.47 11.98 o 2 1 1 456.20 435.52 16.18 o 3 1 1 5193.12 5187.33 102.31 o 4 1 1 53.26 58.50 6.70 o 5 1 1 917.13 888.21 24.25 o 6 1 1 45.40 30.94 7.86 o 7 1 1 22.47 6.78 8.96 o 8 1 1 599.44 726.50 26.88 o 9 1 1 0.50 5.02 10.74 o 10 1 1 220.89 255.51 15.66 o 11 1 1 15.36 13.51 13.61 o 12 1 1 1768.88 1835.47 64.83 o 13 1 1 563.08 530.59 31.14 o 14 1 1 14.14 17.81 22.82 o 15 1 1 172.06 245.21 54.86 o 16 1 1 39.38 14.56 23.31 o 17 1 1 171.60 183.51 37.25 o 18 1 1 50.24 114.83 55.82 o 19 1 1 9.18 -6.81 42.05 o -18 2 1 13.82 -7.26 57.99 o -17 2 1 121.55 145.60 40.97 o -16 2 1 38.29 61.07 31.00 o -15 2 1 54.35 49.98 13.48 o -14 2 1 66.58 62.14 15.79 o -13 2 1 11.66 13.77 9.08 o -12 2 1 271.15 298.20 17.23 o -11 2 1 4.78 5.59 12.21 o -10 2 1 1276.41 1321.55 41.62 o -9 2 1 47.41 37.54 12.18 o -8 2 1 1499.05 1580.46 42.45 o -7 2 1 107.07 91.57 12.03 o -6 2 1 1253.53 1278.60 40.40 o -5 2 1 519.81 517.21 23.56 o -4 2 1 191.64 176.70 12.22 o -3 2 1 1933.06 2087.89 52.58 o -2 2 1 2.61 9.51 8.51 o -1 2 1 796.82 732.06 26.70 o 0 2 1 23.94 15.44 8.20 o 1 2 1 170.65 149.29 10.67 o 2 2 1 730.18 767.51 27.52 o 3 2 1 1596.50 1659.54 45.28 o 4 2 1 2395.49 2309.42 59.99 o 5 2 1 55.52 59.71 13.82 o 6 2 1 38.57 47.09 8.55 o 7 2 1 55.57 57.05 8.01 o 8 2 1 213.40 195.73 14.25 o 9 2 1 78.92 141.81 19.27 o 10 2 1 504.28 472.71 17.49 o 11 2 1 17.50 11.86 12.86 o 12 2 1 24.84 16.81 14.17 o 13 2 1 825.25 693.07 51.93 o 14 2 1 124.51 147.67 14.69 o 15 2 1 4.29 7.65 10.01 o 16 2 1 12.63 60.48 31.02 o 17 2 1 373.72 301.34 44.38 o 18 2 1 199.48 210.96 58.11 o -17 3 1 1.90 -2.32 37.17 o -16 3 1 248.04 202.25 42.34 o -15 3 1 3.36 5.97 22.02 o -14 3 1 82.53 138.24 18.93 o -13 3 1 15.12 9.70 13.12 o -12 3 1 152.09 136.42 24.12 o -11 3 1 356.63 358.99 20.14 o -10 3 1 240.08 231.71 17.81 o -9 3 1 367.72 371.92 23.12 o -8 3 1 119.47 136.25 12.80 o -7 3 1 7.27 13.73 14.26 o -6 3 1 440.10 440.55 18.49 o -5 3 1 254.04 252.47 17.17 o -4 3 1 1.57 -6.65 14.38 o -3 3 1 211.27 212.75 16.89 o -2 3 1 1.11 11.34 11.43 o -1 3 1 156.30 155.46 12.07 o 0 3 1 1579.34 1681.47 58.72 o 1 3 1 49.60 20.23 15.95 o 2 3 1 641.39 736.39 28.21 o 3 3 1 40.65 31.91 14.67 o 4 3 1 300.73 324.60 15.10 o 5 3 1 116.96 102.76 10.60 o 6 3 1 164.48 214.57 15.28 o 7 3 1 64.70 77.73 12.37 o 8 3 1 363.88 356.19 16.93 o 9 3 1 4.58 13.91 10.10 o 10 3 1 182.94 203.01 15.30 o 11 3 1 139.99 121.48 13.39 o 12 3 1 79.82 104.44 19.01 o 13 3 1 287.42 257.05 20.38 o 14 3 1 3.20 12.16 9.24 o 15 3 1 6.73 5.59 15.17 o 16 3 1 12.61 -28.30 38.33 o 17 3 1 42.72 9.63 37.74 o -16 4 1 7.09 -22.04 47.01 o -15 4 1 578.48 494.87 41.08 o -14 4 1 53.98 77.13 20.81 o -13 4 1 71.45 82.82 23.33 o -12 4 1 15.80 41.87 12.57 o -11 4 1 84.04 89.27 16.23 o -10 4 1 46.66 42.58 13.71 o -9 4 1 312.72 314.36 26.21 o -8 4 1 300.22 297.80 20.74 o -7 4 1 515.55 567.07 28.40 o -6 4 1 699.69 750.79 31.53 o -5 4 1 835.17 768.38 30.17 o -4 4 1 1.42 -1.14 11.42 o -3 4 1 0.21 4.47 11.23 o -2 4 1 0.26 5.44 11.98 o -1 4 1 66.50 103.63 13.41 o 0 4 1 0.92 7.23 14.43 o 1 4 1 565.15 605.11 22.43 o 2 4 1 5.74 12.79 9.24 o 3 4 1 4.96 12.24 11.18 o 4 4 1 421.34 435.54 28.07 o 5 4 1 245.74 234.90 14.95 o 6 4 1 21.75 17.84 10.94 o 7 4 1 1.23 2.66 13.83 o 8 4 1 671.41 670.17 29.95 o 9 4 1 111.19 107.60 15.99 o 10 4 1 0.21 5.94 21.49 o 11 4 1 44.77 43.78 15.94 o 12 4 1 458.34 357.84 27.21 o 13 4 1 209.63 214.03 23.63 o 14 4 1 0.01 8.62 24.44 o 15 4 1 42.57 42.94 47.31 o 16 4 1 47.99 66.97 43.95 o -14 5 1 3.50 23.11 33.72 o -13 5 1 19.34 35.65 34.55 o -12 5 1 0.02 19.77 31.44 o -11 5 1 173.36 97.43 23.24 o -10 5 1 59.06 35.70 21.03 o -9 5 1 254.51 191.04 25.15 o -8 5 1 0.63 -5.07 14.02 o -7 5 1 0.46 -5.94 19.03 o -6 5 1 487.73 480.47 32.60 o -5 5 1 975.92 1059.49 42.69 o -4 5 1 86.18 49.72 17.16 o -3 5 1 680.85 695.89 30.12 o -2 5 1 260.09 284.91 20.14 o -1 5 1 52.29 43.44 15.00 o 0 5 1 281.27 326.56 20.43 o 1 5 1 12.84 15.41 14.43 o 2 5 1 120.97 87.37 24.63 o 3 5 1 94.57 118.55 20.96 o 4 5 1 0.78 13.25 14.69 o 5 5 1 65.88 60.92 16.05 o 6 5 1 477.23 500.52 35.26 o 7 5 1 47.07 40.39 15.64 o 8 5 1 24.47 34.21 20.04 o 9 5 1 269.26 285.69 21.53 o 10 5 1 0.13 1.44 21.41 o 11 5 1 94.85 83.08 22.23 o 12 5 1 59.63 65.57 24.83 o 13 5 1 56.54 61.03 22.96 o 14 5 1 18.55 2.89 24.94 o -11 6 1 9.56 2.08 23.32 o -10 6 1 13.56 16.51 25.38 o -9 6 1 12.88 35.27 30.14 o -8 6 1 22.48 7.88 30.13 o -7 6 1 42.26 127.67 56.68 o -6 6 1 12.51 -6.37 20.64 o -5 6 1 6.71 30.18 23.58 o -4 6 1 43.43 70.58 24.51 o -3 6 1 108.26 93.86 18.59 o -2 6 1 521.52 589.99 56.09 o -1 6 1 55.03 61.54 29.44 o 0 6 1 0.02 78.81 83.21 o 1 6 1 81.92 81.06 16.75 o 2 6 1 40.15 102.70 37.10 o 3 6 1 10.45 20.29 25.04 o 4 6 1 24.91 36.98 17.96 o 5 6 1 14.49 -7.29 18.33 o 6 6 1 3.39 31.16 21.68 o 7 6 1 19.35 20.76 25.09 o 8 6 1 87.95 130.11 33.58 o 9 6 1 1.40 19.31 23.53 o 10 6 1 0.19 13.14 25.30 o 11 6 1 63.57 78.02 29.50 o -6 7 1 0.03 32.41 37.00 o -5 7 1 92.80 117.77 53.24 o -4 7 1 4.73 23.87 44.29 o -3 7 1 0.35 33.48 39.10 o -2 7 1 28.52 44.75 47.03 o -1 7 1 86.72 90.05 39.37 o 0 7 1 66.62 32.58 30.87 o 1 7 1 0.29 -6.54 46.60 o 2 7 1 1.27 23.73 43.02 o 3 7 1 0.07 10.47 41.76 o 4 7 1 6.56 21.83 32.51 o 5 7 1 11.36 83.59 36.59 o 6 7 1 0.06 35.37 45.57 o -19 0 2 88.76 111.80 43.07 o -18 0 2 8.88 36.11 63.63 o -17 0 2 41.95 102.14 64.46 o -16 0 2 138.68 155.34 28.94 o -15 0 2 681.35 683.51 45.56 o -14 0 2 1872.13 1970.95 112.51 o -13 0 2 53.40 33.69 17.49 o -12 0 2 40.83 40.66 17.28 o -11 0 2 198.21 183.61 48.29 o -10 0 2 469.33 468.34 40.39 o -9 0 2 3.95 11.98 20.03 o -8 0 2 31.98 33.17 17.56 o -7 0 2 3213.98 3521.15 125.86 o -6 0 2 18.48 23.95 26.39 o -5 0 2 853.38 897.46 51.59 o -4 0 2 1235.01 1359.53 76.28 o -3 0 2 1421.44 1366.53 66.34 o -2 0 2 6083.83 5864.52 175.55 o -1 0 2 1238.37 639.57 105.05 o 2 0 2 164.01 162.78 11.89 o 3 0 2 127.59 116.45 16.68 o 4 0 2 7636.88 7866.77 318.95 o 5 0 2 1456.50 1537.38 69.50 o 6 0 2 429.39 439.02 25.88 o 7 0 2 9833.62 10830.54 377.01 o 8 0 2 5819.69 6633.56 245.78 o 9 0 2 191.03 238.72 27.17 o 10 0 2 21.93 2.43 17.95 o 11 0 2 1.63 3.99 24.96 o 12 0 2 356.12 291.43 40.75 o 13 0 2 1985.48 1944.11 169.69 o 14 0 2 523.11 461.28 49.01 o 15 0 2 30.60 68.17 112.82 o 16 0 2 216.71 294.01 50.57 o 17 0 2 52.36 95.87 44.47 o 18 0 2 116.51 87.60 40.22 o 19 0 2 3.13 -4.94 47.17 o -19 1 2 26.46 -34.14 60.42 o -18 1 2 77.17 107.04 34.11 o -17 1 2 3.72 84.69 44.18 o -16 1 2 143.75 130.30 19.76 o -15 1 2 1038.10 1084.89 57.76 o -14 1 2 348.36 338.09 22.15 o -13 1 2 14.24 18.45 17.20 o -12 1 2 1048.11 1068.80 44.16 o -11 1 2 59.94 47.73 10.16 o -10 1 2 1090.99 1122.39 33.78 o -9 1 2 1519.85 1566.32 54.55 o -8 1 2 1417.90 1586.73 44.92 o -7 1 2 420.24 462.93 24.34 o -6 1 2 1147.34 1128.40 34.91 o -5 1 2 3138.49 3238.49 85.38 o -4 1 2 497.03 496.76 17.51 o -3 1 2 31.20 26.71 8.95 o -2 1 2 1790.97 1811.07 57.11 o -1 1 2 257.49 243.57 16.56 o 0 1 2 361.77 329.11 16.53 o 1 1 2 933.12 816.96 30.64 o 2 1 2 1.61 22.40 6.68 o 3 1 2 274.11 272.40 10.73 o 4 1 2 253.59 260.81 12.11 o 5 1 2 2234.35 2481.84 56.28 o 6 1 2 3746.38 4045.44 88.53 o 7 1 2 862.23 937.41 30.01 o 8 1 2 0.10 10.13 10.50 o 9 1 2 117.67 123.16 10.81 o 10 1 2 951.19 979.67 35.17 o 11 1 2 135.83 167.00 24.23 o 12 1 2 347.69 369.40 26.67 o 13 1 2 576.04 562.27 43.90 o 14 1 2 0.64 21.63 24.12 o 15 1 2 0.54 24.24 52.05 o 16 1 2 0.25 24.88 52.72 o 17 1 2 23.45 1.55 30.75 o 18 1 2 90.64 127.72 44.42 o 19 1 2 86.05 68.20 38.79 o -18 2 2 45.82 96.15 37.54 o -17 2 2 2.93 -13.68 85.87 o -16 2 2 25.43 25.61 18.63 o -15 2 2 6.10 5.36 9.56 o -14 2 2 53.17 64.50 23.68 o -13 2 2 30.72 38.58 11.77 o -12 2 2 7.09 14.12 14.65 o -11 2 2 30.94 20.41 11.03 o -10 2 2 487.19 510.11 22.97 o -9 2 2 0.00 11.20 14.61 o -8 2 2 0.02 7.03 10.54 o -7 2 2 841.12 911.39 29.91 o -6 2 2 928.54 970.78 28.31 o -5 2 2 2.79 1.09 10.95 o -4 2 2 1124.00 1156.89 38.65 o -3 2 2 218.45 202.49 16.72 o -2 2 2 427.77 440.42 19.32 o -1 2 2 179.78 156.91 13.68 o 0 2 2 477.97 491.94 21.20 o 1 2 2 1004.40 906.48 32.64 o 2 2 2 303.64 272.67 14.58 o 3 2 2 297.62 304.79 13.44 o 4 2 2 541.52 552.32 25.21 o 5 2 2 740.78 765.61 29.25 o 6 2 2 3380.00 3357.91 94.35 o 7 2 2 20.42 24.07 8.92 o 8 2 2 297.98 346.34 15.78 o 9 2 2 419.12 409.26 20.61 o 10 2 2 340.55 305.77 16.38 o 11 2 2 877.77 866.06 43.67 o 12 2 2 1146.32 1209.09 63.48 o 13 2 2 93.46 91.99 17.33 o 14 2 2 0.11 -3.46 11.52 o 15 2 2 139.99 118.36 31.91 o 16 2 2 145.30 132.08 36.74 o 17 2 2 176.38 240.30 44.86 o 18 2 2 69.98 68.38 40.07 o -17 3 2 79.68 54.22 47.23 o -16 3 2 133.28 123.49 26.49 o -15 3 2 115.59 99.81 16.72 o -14 3 2 0.06 7.76 18.02 o -13 3 2 636.86 652.26 31.72 o -12 3 2 5.79 7.79 19.35 o -11 3 2 91.99 88.86 13.86 o -10 3 2 69.04 69.65 11.85 o -9 3 2 941.44 923.69 36.71 o -8 3 2 47.81 44.92 11.50 o -7 3 2 467.49 412.29 20.69 o -6 3 2 12.11 15.73 10.81 o -5 3 2 7.08 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