#------------------------------------------------------------------------------ #$Date: 2011-10-06 14:27:20 +0300 (Thu, 06 Oct 2011) $ #$Revision: 27511 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/13/2231370.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_2231370_Fobs loop_ _publ_author_name 'Schmitt, Bonell' 'Gerber, Thomas' 'Hosten, Eric' 'Betz, Richard' _publ_section_title ; 2-(Pyridin-2-ylamino)pyridinium thiocyanate acetonitrile monosolvate ; _journal_coeditor_code YA2142 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1981 _journal_page_last o1982 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 76.849 _cell_angle_beta 75.211 _cell_angle_gamma 81.371 _cell_length_a 7.5450 _cell_length_b 7.8790 _cell_length_c 11.9900 _exptl_crystal_F_000 284.00 _reflns_d_resolution_high 0.7487 _[local]_cod_data_source_file ya2142Isup3.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ba200 in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 67.72 _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 7.12 9.09 0.14 o 3 0 0 147.64 132.54 1.06 o 4 0 0 3.90 0.52 0.10 o 5 0 0 166.96 163.29 1.55 o 6 0 0 4.19 3.48 0.50 o 7 0 0 62.42 61.20 0.81 o 8 0 0 295.61 301.76 3.67 o 9 0 0 15.01 15.12 0.68 o -9 1 0 4.03 3.79 0.53 o -8 1 0 106.81 107.65 1.86 o -7 1 0 0.01 0.13 0.21 o -6 1 0 110.86 108.23 1.22 o -5 1 0 59.90 61.68 0.75 o -4 1 0 1272.40 1305.21 11.21 o -3 1 0 335.12 329.57 2.66 o -1 1 0 494.93 483.29 3.38 o 0 1 0 431.59 426.98 3.19 o 1 1 0 310.93 311.14 2.25 o 3 1 0 66.58 61.72 0.54 o 4 1 0 1094.09 1155.71 9.09 o 5 1 0 0.01 0.01 0.07 o 6 1 0 1213.22 1291.81 13.49 o 7 1 0 7.48 7.77 0.70 o 8 1 0 78.03 76.35 1.93 o 9 1 0 9.43 9.14 0.61 o -9 2 0 16.78 17.89 0.76 o -8 2 0 0.41 0.41 0.32 o -7 2 0 74.52 74.88 0.98 o -6 2 0 24.07 27.11 0.60 o -5 2 0 78.79 79.36 0.94 o -4 2 0 2199.01 2373.82 22.70 o -3 2 0 8.38 7.61 0.16 o -2 2 0 465.11 466.23 3.26 o -1 2 0 84.69 88.76 1.32 o 1 2 0 325.33 363.25 2.87 o 3 2 0 120.96 124.15 0.93 o 4 2 0 1391.99 1548.18 12.18 o 5 2 0 21.64 21.75 0.32 o 6 2 0 31.25 31.89 1.02 o 7 2 0 0.40 0.35 0.22 o 8 2 0 100.95 104.15 2.03 o 9 2 0 0.13 0.21 0.32 o -8 3 0 10.88 11.60 0.73 o -7 3 0 11.45 11.09 0.42 o -6 3 0 265.29 271.43 4.86 o -5 3 0 88.77 86.10 0.91 o -4 3 0 122.73 127.76 1.26 o -3 3 0 178.66 173.00 1.36 o -2 3 0 393.11 447.03 3.29 o -1 3 0 164.42 167.39 1.30 o 0 3 0 250.72 276.50 2.06 o 1 3 0 54.01 53.74 0.49 o 2 3 0 601.59 777.41 6.11 o 3 3 0 331.91 354.67 2.97 o 4 3 0 521.03 512.71 4.52 o 5 3 0 280.65 287.26 3.03 o 6 3 0 396.82 416.39 6.70 o 7 3 0 103.16 103.06 4.08 o 8 3 0 109.31 113.58 2.73 o 9 3 0 30.01 30.78 2.16 o -8 4 0 97.47 93.71 1.63 o -7 4 0 9.12 9.33 0.38 o -6 4 0 0.50 0.25 0.15 o -5 4 0 1.75 1.56 0.15 o -4 4 0 5.05 4.00 0.20 o -3 4 0 81.85 77.73 0.67 o -2 4 0 0.05 0.62 0.13 o -1 4 0 781.56 768.38 5.72 o 0 4 0 555.88 646.67 7.25 o 1 4 0 1331.54 1405.28 15.51 o 2 4 0 263.81 270.60 2.74 o 3 4 0 599.95 635.81 5.91 o 4 4 0 214.41 250.74 2.67 o 5 4 0 81.38 82.84 0.96 o 6 4 0 0.05 1.19 0.25 o 7 4 0 0.00 0.18 0.23 o 8 4 0 2.94 4.16 0.38 o 9 4 0 0.03 0.62 0.30 o -8 5 0 1.64 0.87 0.58 o -7 5 0 61.41 63.18 1.20 o -6 5 0 3.59 3.16 0.28 o -5 5 0 146.48 144.26 1.37 o -4 5 0 14.75 13.07 0.33 o -3 5 0 367.29 356.86 3.19 o -2 5 0 604.48 618.33 5.45 o -1 5 0 363.30 365.24 3.11 o 0 5 0 3.13 4.00 0.16 o 1 5 0 31.99 37.52 0.54 o 2 5 0 103.17 122.11 1.53 o 3 5 0 68.13 67.56 0.91 o 4 5 0 14.89 13.80 0.28 o 5 5 0 157.64 163.88 1.78 o 6 5 0 32.30 31.47 1.25 o 7 5 0 42.45 40.58 0.84 o 8 5 0 0.68 0.85 0.39 o -7 6 0 12.84 11.97 0.63 o -6 6 0 5.69 6.33 0.53 o -5 6 0 9.59 8.89 0.35 o -4 6 0 199.33 203.58 2.21 o -3 6 0 1.95 2.07 0.18 o -2 6 0 13.15 11.98 0.35 o -1 6 0 81.73 82.55 0.82 o 0 6 0 258.20 256.94 2.90 o 1 6 0 208.34 208.69 2.37 o 2 6 0 6.58 5.55 0.29 o 3 6 0 121.47 134.70 1.71 o 4 6 0 34.17 26.90 0.93 o 5 6 0 0.83 1.81 0.31 o 6 6 0 4.25 4.30 0.41 o 7 6 0 0.70 0.77 0.29 o 8 6 0 24.95 24.91 0.78 o -6 7 0 18.15 17.37 0.67 o -5 7 0 12.46 13.51 0.47 o -4 7 0 26.02 24.81 0.56 o -3 7 0 20.30 21.02 0.63 o -2 7 0 181.34 184.53 2.76 o -1 7 0 14.23 14.67 0.52 o 0 7 0 0.46 0.43 0.14 o 1 7 0 1.87 1.17 0.28 o 2 7 0 244.66 205.96 2.73 o 3 7 0 74.57 65.22 1.01 o 4 7 0 22.72 23.70 0.74 o 5 7 0 36.44 35.50 0.90 o 6 7 0 0.03 0.36 0.29 o 7 7 0 54.96 54.81 1.23 o -5 8 0 0.07 0.15 0.49 o -4 8 0 7.82 7.60 0.58 o -3 8 0 1.95 1.80 0.32 o -2 8 0 85.59 86.00 1.49 o -1 8 0 14.32 13.87 0.55 o 0 8 0 575.30 536.65 7.59 o 1 8 0 34.29 28.85 0.72 o 2 8 0 89.06 89.17 1.48 o 3 8 0 0.09 0.24 0.22 o 4 8 0 3.46 5.45 0.75 o 5 8 0 3.87 3.31 0.37 o 6 8 0 14.57 13.48 0.66 o -3 9 0 0.53 0.51 0.32 o -2 9 0 308.78 310.62 4.57 o -1 9 0 0.43 0.41 0.32 o 0 9 0 3.33 2.74 0.34 o 1 9 0 23.65 26.43 0.74 o 2 9 0 26.34 20.11 0.63 o 3 9 0 0.43 0.05 0.39 o 4 9 0 23.82 26.56 1.02 o 5 9 0 1.53 1.89 0.44 o -1 10 0 2.93 3.09 0.38 o 0 10 0 53.06 45.81 1.03 o 1 10 0 9.84 10.22 1.12 o 2 10 0 49.28 53.76 1.60 o 3 10 0 0.73 0.49 0.44 o -1 -10 1 7.64 7.79 0.58 o 0 -10 1 64.59 65.31 1.29 o -5 -9 1 4.64 3.50 0.49 o -4 -9 1 102.12 108.49 2.57 o -3 -9 1 45.05 48.37 1.46 o -2 -9 1 40.84 39.23 0.88 o -1 -9 1 0.95 1.24 0.31 o 0 -9 1 8.99 8.55 0.55 o 1 -9 1 0.42 0.34 0.34 o 2 -9 1 13.87 10.70 0.60 o 3 -9 1 0.18 -0.01 0.32 o -6 -8 1 52.94 57.84 1.60 o -5 -8 1 13.80 16.90 0.83 o -4 -8 1 1.66 1.51 0.39 o -3 -8 1 19.39 18.83 0.58 o -2 -8 1 109.61 102.84 1.67 o -1 -8 1 20.09 20.54 0.62 o 0 -8 1 1.86 1.70 0.31 o 1 -8 1 20.66 20.98 0.65 o 2 -8 1 0.36 0.15 0.27 o 3 -8 1 28.69 32.00 0.81 o 4 -8 1 46.82 46.98 1.17 o 5 -8 1 0.28 0.53 0.34 o -7 -7 1 11.72 10.33 0.63 o -6 -7 1 3.71 4.02 0.66 o -5 -7 1 100.22 100.38 1.96 o -4 -7 1 53.11 47.71 0.81 o -3 -7 1 29.14 33.13 0.67 o -2 -7 1 2.57 1.84 0.22 o -1 -7 1 4.55 5.54 0.38 o 0 -7 1 3.68 2.78 0.27 o 1 -7 1 0.15 0.09 0.14 o 2 -7 1 3.52 2.79 0.22 o 3 -7 1 52.33 51.03 1.02 o 4 -7 1 4.84 3.36 0.25 o 5 -7 1 63.21 64.75 0.88 o 6 -7 1 105.05 108.42 1.84 o -8 -6 1 3.72 3.18 0.37 o -7 -6 1 12.80 13.74 1.04 o -6 -6 1 0.78 0.55 0.29 o -5 -6 1 53.24 49.71 1.57 o -4 -6 1 1.43 1.44 0.19 o -3 -6 1 170.18 168.55 2.09 o -2 -6 1 15.54 20.48 0.45 o -1 -6 1 211.12 208.29 2.36 o 0 -6 1 20.12 22.27 0.36 o 1 -6 1 323.66 317.96 4.38 o 2 -6 1 59.34 63.12 1.13 o 3 -6 1 167.98 167.95 1.73 o 4 -6 1 95.59 96.29 1.14 o 5 -6 1 28.74 29.65 0.53 o 6 -6 1 109.34 98.85 1.43 o 7 -6 1 1.47 0.71 0.36 o -8 -5 1 8.44 6.80 0.54 o -7 -5 1 277.90 257.60 4.44 o -6 -5 1 100.77 95.67 1.62 o -5 -5 1 344.20 342.24 3.61 o -4 -5 1 406.40 417.25 4.39 o -3 -5 1 149.82 152.14 1.66 o -2 -5 1 159.53 164.72 2.03 o -1 -5 1 90.14 86.10 1.05 o 0 -5 1 172.01 176.16 1.72 o 1 -5 1 0.61 0.90 0.12 o 2 -5 1 189.17 222.90 1.85 o 3 -5 1 44.42 45.50 0.55 o 4 -5 1 318.28 328.37 3.10 o 5 -5 1 100.87 100.10 1.10 o 6 -5 1 2.03 2.00 0.25 o 7 -5 1 34.79 33.97 0.74 o 8 -5 1 15.78 15.37 0.70 o -9 -4 1 116.96 115.44 7.58 o -8 -4 1 215.69 208.40 3.79 o -7 -4 1 32.74 30.12 1.57 o -6 -4 1 504.74 510.99 7.48 o -5 -4 1 49.56 51.04 0.68 o -4 -4 1 2.30 2.47 0.16 o -3 -4 1 145.22 151.65 1.65 o -2 -4 1 24.94 24.49 0.39 o -1 -4 1 221.22 216.24 2.26 o 0 -4 1 1317.71 1501.27 13.25 o 1 -4 1 189.32 190.48 1.74 o 2 -4 1 1429.19 1530.57 12.39 o 3 -4 1 60.26 66.51 0.72 o 4 -4 1 58.05 59.07 1.07 o 5 -4 1 0.57 0.45 0.13 o 6 -4 1 53.06 55.98 0.73 o 7 -4 1 52.32 50.85 0.71 o 8 -4 1 222.64 204.79 2.84 o -9 -3 1 17.13 17.97 1.31 o -8 -3 1 121.77 128.04 4.10 o -7 -3 1 195.53 195.95 5.10 o -6 -3 1 270.04 274.65 4.13 o -5 -3 1 176.24 172.67 2.14 o -4 -3 1 552.00 549.25 5.07 o -3 -3 1 27.83 27.88 0.43 o -2 -3 1 1878.62 1998.83 16.98 o -1 -3 1 33.65 34.79 0.38 o 0 -3 1 1590.49 1641.50 12.92 o 1 -3 1 282.28 252.33 2.24 o 2 -3 1 79.50 86.89 0.72 o 3 -3 1 410.05 385.95 3.12 o 4 -3 1 19.11 17.53 0.32 o 5 -3 1 302.96 295.51 2.80 o 6 -3 1 1370.49 1413.38 13.07 o 7 -3 1 108.82 107.49 1.32 o 8 -3 1 679.68 674.21 9.25 o 9 -3 1 17.42 17.56 0.80 o -9 -2 1 41.13 40.54 2.89 o -8 -2 1 249.48 253.71 9.10 o -7 -2 1 0.02 -0.11 0.22 o -6 -2 1 162.53 158.49 2.72 o -5 -2 1 108.73 107.88 1.07 o -4 -2 1 75.07 81.49 0.82 o -3 -2 1 473.51 458.66 3.85 o -2 -2 1 56.43 55.34 0.47 o -1 -2 1 860.56 849.97 7.10 o 1 -2 1 630.02 606.69 4.00 o 2 -2 1 708.62 695.70 4.75 o 3 -2 1 101.65 100.42 0.96 o 4 -2 1 4586.40 4695.31 46.95 o 5 -2 1 0.11 0.52 0.11 o 6 -2 1 1293.89 1325.47 12.37 o 7 -2 1 15.27 15.77 0.42 o 8 -2 1 166.65 152.84 2.42 o 9 -2 1 34.84 36.51 1.01 o -9 -1 1 7.04 6.95 0.59 o -8 -1 1 15.22 17.22 0.61 o -7 -1 1 43.84 44.79 1.10 o -6 -1 1 182.70 188.96 2.28 o -5 -1 1 52.54 49.02 1.07 o -4 -1 1 672.88 669.42 6.74 o -3 -1 1 14.57 14.49 0.32 o -1 -1 1 15.55 21.35 0.26 o 0 -1 1 4.04 9.64 0.11 o 1 -1 1 179.33 194.45 1.27 o 3 -1 1 122.65 115.74 0.88 o 4 -1 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114.39 110.75 1.82 o 8 1 1 44.51 46.31 0.83 o 9 1 1 61.98 62.90 1.51 o -9 2 1 22.68 23.27 0.66 o -8 2 1 11.23 11.98 0.66 o -7 2 1 35.98 36.81 1.13 o -6 2 1 171.30 178.72 2.68 o -5 2 1 15.13 15.58 0.33 o -4 2 1 226.01 220.87 2.51 o -3 2 1 3.78 3.63 0.15 o -2 2 1 1239.02 1248.30 9.25 o -1 2 1 311.17 288.40 2.22 o 0 2 1 81.22 61.11 0.50 o 1 2 1 990.11 940.66 7.82 o 3 2 1 1107.08 1097.12 10.44 o 4 2 1 0.63 0.85 0.08 o 5 2 1 667.24 669.11 6.38 o 6 2 1 15.74 19.00 0.62 o 7 2 1 135.00 134.99 1.79 o 8 2 1 29.16 28.32 0.68 o 9 2 1 3.69 3.08 0.32 o -8 3 1 12.37 9.63 0.67 o -7 3 1 43.43 42.36 0.82 o -6 3 1 71.90 73.97 0.90 o -5 3 1 142.78 139.85 1.58 o -4 3 1 153.09 165.54 1.82 o -3 3 1 496.94 487.33 4.05 o -2 3 1 18.51 18.92 0.21 o -1 3 1 834.10 784.84 5.44 o 0 3 1 695.14 749.73 5.46 o 1 3 1 743.07 746.23 6.33 o 2 3 1 576.82 570.30 4.78 o 3 3 1 321.59 356.96 2.81 o 4 3 1 473.63 512.30 4.67 o 5 3 1 0.18 0.23 0.09 o 6 3 1 6.60 8.51 0.27 o 7 3 1 70.84 72.83 2.79 o 8 3 1 16.43 15.77 0.54 o 9 3 1 65.10 67.87 2.44 o -8 4 1 0.09 -0.10 0.44 o -7 4 1 55.74 54.78 0.97 o -6 4 1 1.03 1.23 0.19 o -5 4 1 54.37 55.76 0.66 o -4 4 1 0.28 0.12 0.11 o -3 4 1 5.89 5.72 0.17 o -2 4 1 155.50 166.77 1.27 o -1 4 1 2.25 2.18 0.13 o 0 4 1 342.06 378.86 3.44 o 1 4 1 11.45 5.97 0.18 o 2 4 1 418.01 493.21 6.60 o 3 4 1 120.05 123.88 1.31 o 4 4 1 145.22 147.58 2.25 o 5 4 1 122.10 134.63 1.48 o 6 4 1 14.15 13.12 0.54 o 7 4 1 25.04 29.13 0.70 o 8 4 1 9.16 9.28 0.47 o 9 4 1 6.89 7.83 0.54 o -7 5 1 3.00 2.99 0.39 o -6 5 1 27.08 24.40 0.52 o -5 5 1 45.98 45.94 0.75 o -4 5 1 193.96 196.82 1.94 o -3 5 1 46.27 48.21 0.54 o -2 5 1 7.64 14.05 0.27 o -1 5 1 6.15 5.62 0.27 o 0 5 1 92.55 120.85 1.89 o 1 5 1 1.93 3.55 0.20 o 2 5 1 149.71 149.10 1.82 o 3 5 1 5.16 3.10 0.22 o 4 5 1 8.07 4.50 0.23 o 5 5 1 42.04 37.44 0.98 o 6 5 1 113.65 106.69 1.72 o 7 5 1 106.69 103.09 1.67 o 8 5 1 46.75 42.90 0.87 o 9 5 1 42.85 41.75 1.36 o -7 6 1 3.43 3.01 0.39 o -6 6 1 94.64 97.05 1.65 o -5 6 1 2.26 2.01 0.24 o -4 6 1 13.33 14.03 0.42 o -3 6 1 43.05 42.14 0.67 o -2 6 1 161.89 170.70 1.94 o -1 6 1 55.33 50.51 0.71 o 0 6 1 28.67 25.20 0.38 o 1 6 1 63.79 58.71 0.83 o 2 6 1 90.38 106.59 1.37 o 3 6 1 36.83 36.34 0.58 o 4 6 1 502.42 453.81 5.32 o 5 6 1 38.14 34.01 0.73 o 6 6 1 189.06 171.94 2.69 o 7 6 1 0.45 0.45 0.23 o 8 6 1 17.92 15.11 0.62 o -6 7 1 56.31 55.69 1.13 o -5 7 1 10.89 12.71 0.45 o -4 7 1 199.39 203.16 2.47 o -3 7 1 0.59 0.76 0.20 o -2 7 1 136.03 134.57 2.09 o -1 7 1 1.97 1.52 0.26 o 0 7 1 67.67 71.04 1.09 o 1 7 1 21.27 19.91 0.50 o 2 7 1 302.22 267.87 3.24 o 3 7 1 10.81 14.23 0.39 o 4 7 1 60.48 45.99 0.93 o 5 7 1 33.61 37.00 1.03 o 6 7 1 134.37 119.41 2.24 o 7 7 1 23.12 22.43 0.74 o -5 8 1 22.84 24.18 1.12 o -4 8 1 16.83 17.40 0.65 o -3 8 1 28.42 31.42 0.81 o -2 8 1 12.08 11.73 0.53 o -1 8 1 26.45 26.71 0.70 o 0 8 1 14.28 10.35 0.52 o 1 8 1 0.61 1.10 0.26 o 2 8 1 1.43 3.42 0.29 o 3 8 1 2.10 2.64 0.24 o 4 8 1 213.64 189.26 3.39 o 5 8 1 0.32 0.37 0.29 o 6 8 1 9.44 6.95 0.57 o 7 8 1 10.09 11.76 0.75 o -3 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