#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/24/2012435.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_2012435_Fobs loop_ _publ_author_name 'Zieba, Andrzej' 'Ma\'slankiewicz, Andrzej' 'Suwi\'nska, Kinga' _publ_section_title ; Azinyl Sulfides. LXVII. 1-Methylpyridine-4(1H)-thione ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o32 _journal_page_last o33 _journal_volume 58 _journal_year 2002 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 89.840 _cell_angle_beta 84.030 _cell_angle_gamma 87.980 _cell_length_a 7.5440 _cell_length_b 9.0850 _cell_length_c 9.3020 _exptl_crystal_F_000 264.00 _reflns_d_resolution_high 0.7876 _[local]_cod_data_source_file gg1079Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AZ3 P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 109.26 _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 0 462.27 449.51 3.18 o 2 0 0 8524.96 8742.27 69.86 o 3 0 0 112.16 103.52 2.95 o 4 0 0 277.45 263.25 5.53 o 5 0 0 17.22 16.47 1.27 o 6 0 0 14.29 20.39 1.27 o 7 0 0 59.29 56.81 2.35 o 8 0 0 54.15 49.85 1.86 o -9 1 0 4.01 6.27 0.69 o -8 1 0 39.23 39.73 1.77 o -7 1 0 0.08 0.29 1.86 o -6 1 0 1.07 2.16 1.08 o -5 1 0 251.28 266.79 6.70 o -4 1 0 158.55 151.59 4.43 o -3 1 0 88.62 77.76 2.65 o -2 1 0 1746.51 1866.66 9.97 o -1 1 0 234.70 242.59 2.80 o 0 1 0 39.11 36.48 1.82 o 1 1 0 196.57 193.40 2.49 o 2 1 0 2304.05 2522.58 11.53 o 3 1 0 720.98 670.98 7.24 o 4 1 0 829.43 736.43 9.23 o 5 1 0 213.41 191.20 6.01 o 6 1 0 114.65 111.90 3.83 o 7 1 0 3.21 1.37 1.27 o 8 1 0 10.44 7.45 1.27 o -9 2 0 13.82 13.24 0.88 o -8 2 0 2.78 1.27 1.76 o -7 2 0 1.70 3.53 1.08 o -6 2 0 7.01 2.74 2.55 o -5 2 0 202.66 207.96 6.30 o -4 2 0 145.75 146.49 4.53 o -3 2 0 764.29 836.39 8.73 o -2 2 0 498.64 480.21 5.60 o -1 2 0 1133.50 1203.19 7.48 o 0 2 0 4954.55 5861.63 38.72 o 1 2 0 3312.93 3846.63 13.67 o 2 2 0 4758.24 5636.38 19.76 o 3 2 0 445.10 543.03 6.86 o 4 2 0 332.61 367.46 6.72 o 5 2 0 0.03 1.08 1.86 o 6 2 0 59.50 55.93 2.65 o 7 2 0 8.61 5.68 2.84 o 8 2 0 35.80 31.19 1.67 o -9 3 0 25.84 23.94 1.08 o -8 3 0 54.75 59.27 2.26 o -7 3 0 20.60 24.80 1.67 o -6 3 0 213.59 209.90 7.48 o -5 3 0 14.89 13.53 1.37 o -4 3 0 31.40 32.66 1.47 o -3 3 0 543.12 569.83 7.96 o -2 3 0 3.76 5.19 0.59 o -1 3 0 3.18 3.43 0.59 o 0 3 0 84.27 86.99 1.77 o 1 3 0 59.41 58.16 2.16 o 2 3 0 288.64 287.39 4.85 o 3 3 0 78.51 90.27 3.24 o 4 3 0 14.48 25.10 1.27 o 5 3 0 315.52 367.60 8.49 o 6 3 0 95.47 100.46 3.73 o 7 3 0 112.65 114.25 4.13 o 8 3 0 19.96 16.18 1.27 o -8 4 0 0.60 0.00 1.57 o -7 4 0 19.70 22.84 1.47 o -6 4 0 10.93 10.19 1.37 o -5 4 0 174.71 169.01 6.59 o -4 4 0 1.08 2.65 1.57 o -3 4 0 1293.23 1464.16 14.28 o -2 4 0 60.15 70.58 2.45 o -1 4 0 222.69 213.00 4.44 o 0 4 0 3.85 3.14 0.59 o 1 4 0 12.41 10.39 0.78 o 2 4 0 5.04 5.98 0.78 o 3 4 0 0.02 0.39 1.47 o 4 4 0 36.75 42.27 1.67 o 5 4 0 90.37 109.49 4.03 o 6 4 0 11.83 11.86 1.57 o 7 4 0 63.70 64.57 2.85 o 8 4 0 16.27 20.98 1.18 o -8 5 0 16.48 15.98 0.88 o -7 5 0 125.73 121.79 4.42 o -6 5 0 59.46 59.27 2.85 o -5 5 0 118.18 119.18 5.21 o -4 5 0 125.26 123.63 4.52 o -3 5 0 6.18 6.37 0.98 o -2 5 0 23.16 28.44 1.47 o -1 5 0 8.72 7.45 0.78 o 0 5 0 845.36 809.66 15.25 o 1 5 0 180.81 203.87 5.02 o 2 5 0 428.81 504.69 8.32 o 3 5 0 13.48 17.84 1.08 o 4 5 0 185.65 205.49 6.69 o 5 5 0 1.26 5.39 1.18 o 6 5 0 33.11 36.58 1.77 o 7 5 0 1.67 0.00 2.16 o -7 6 0 1.79 0.20 1.37 o -6 6 0 3.89 5.68 0.98 o -5 6 0 138.46 128.27 5.70 o -4 6 0 86.99 90.92 3.34 o -3 6 0 286.91 327.64 8.28 o -2 6 0 98.51 97.44 3.73 o -1 6 0 158.21 147.26 4.92 o 0 6 0 102.97 115.06 5.11 o 1 6 0 49.52 62.70 2.35 o 2 6 0 3.28 0.88 1.76 o 3 6 0 271.30 309.41 7.89 o 4 6 0 3.35 6.47 1.08 o 5 6 0 189.02 203.49 7.28 o 6 6 0 0.43 2.16 1.67 o 7 6 0 35.20 30.80 1.57 o -7 7 0 36.01 30.91 1.08 o -6 7 0 0.54 0.00 1.67 o -5 7 0 14.75 12.74 1.37 o -4 7 0 4.71 4.70 1.08 o -3 7 0 20.11 21.96 1.57 o -2 7 0 2.11 0.29 2.45 o -1 7 0 1.28 0.78 0.78 o 0 7 0 110.89 118.01 3.26 o 1 7 0 213.81 246.07 7.19 o 2 7 0 102.43 116.10 4.81 o 3 7 0 78.52 87.66 3.44 o 4 7 0 55.79 62.89 2.26 o 5 7 0 23.91 23.63 1.57 o 6 7 0 0.36 0.29 1.57 o 7 7 0 4.37 4.02 0.78 o -6 8 0 3.26 0.00 1.57 o -5 8 0 2.19 1.27 0.78 o -4 8 0 19.13 19.12 1.37 o -3 8 0 91.74 90.83 4.03 o -2 8 0 56.20 58.09 2.35 o -1 8 0 79.42 83.44 3.44 o 0 8 0 0.02 0.69 1.47 o 1 8 0 78.27 92.08 2.94 o 2 8 0 47.19 47.19 1.86 o 3 8 0 8.87 12.94 1.18 o 4 8 0 22.82 25.30 1.57 o 5 8 0 34.08 32.56 1.57 o 6 8 0 0.84 2.55 0.69 o 7 8 0 39.24 29.65 1.18 o -5 9 0 0.82 0.69 0.59 o -4 9 0 2.08 1.86 1.27 o -3 9 0 80.72 84.34 3.04 o -2 9 0 36.42 34.62 1.67 o -1 9 0 15.96 13.63 1.37 o 0 9 0 0.97 1.02 0.59 o 1 9 0 7.80 10.29 1.08 o 2 9 0 9.21 11.66 1.18 o 3 9 0 30.43 29.81 1.77 o 4 9 0 1.16 0.10 1.76 o 5 9 0 0.19 0.00 1.47 o 6 9 0 1.41 1.57 0.88 o -4 10 0 0.08 0.10 0.88 o -3 10 0 8.74 8.14 0.78 o -2 10 0 29.71 27.56 1.37 o -1 10 0 2.33 0.00 1.86 o 0 10 0 0.83 0.51 0.85 o 1 10 0 5.28 3.92 0.88 o 2 10 0 6.17 4.90 0.88 o 3 10 0 12.04 10.78 0.98 o 4 10 0 1.28 0.00 1.47 o 5 10 0 0.02 0.39 0.78 o -2 11 0 62.11 52.37 2.16 o -1 11 0 13.73 13.04 0.78 o 0 11 0 23.91 23.45 1.13 o 1 11 0 5.90 6.86 0.69 o 2 11 0 1.29 0.10 0.98 o 3 11 0 0.55 0.59 0.78 o -2 -11 1 0.87 0.88 0.49 o -1 -11 1 5.55 4.12 0.69 o 0 -11 1 2.25 2.21 0.52 o 1 -11 1 0.18 0.00 0.98 o 2 -11 1 8.43 7.94 0.59 o -4 -10 1 3.25 2.55 0.59 o -3 -10 1 83.39 75.83 3.04 o -2 -10 1 4.01 1.67 1.67 o -1 -10 1 51.47 54.06 2.06 o 0 -10 1 10.25 11.08 0.69 o 1 -10 1 0.42 0.00 1.57 o 2 -10 1 7.77 8.53 0.78 o 3 -10 1 14.62 12.06 0.98 o 4 -10 1 0.02 0.00 0.98 o -6 -9 1 12.51 10.79 0.59 o -5 -9 1 0.07 1.86 0.98 o -4 -9 1 8.60 9.90 0.98 o -3 -9 1 0.84 2.84 0.78 o -2 -9 1 5.35 0.00 2.65 o -1 -9 1 2.41 0.98 2.55 o 0 -9 1 5.92 4.58 0.73 o 1 -9 1 74.87 77.15 3.24 o 2 -9 1 4.06 1.37 2.06 o 3 -9 1 74.30 70.09 2.55 o 4 -9 1 3.87 5.88 0.78 o 5 -9 1 5.99 5.69 0.69 o -6 -8 1 9.46 9.02 0.88 o -5 -8 1 0.49 0.59 0.88 o -4 -8 1 0.14 2.55 1.86 o -3 -8 1 93.55 99.67 3.83 o -2 -8 1 4.47 3.04 1.67 o -1 -8 1 379.70 411.21 9.98 o 0 -8 1 0.40 1.08 1.34 o 1 -8 1 176.48 169.69 6.39 o 2 -8 1 48.46 49.44 2.06 o 3 -8 1 16.52 19.31 1.27 o 4 -8 1 19.13 18.14 1.47 o 5 -8 1 3.42 2.84 0.78 o 6 -8 1 0.96 1.27 0.88 o -7 -7 1 0.06 1.27 1.18 o -6 -7 1 75.16 76.87 2.85 o -5 -7 1 0.58 0.00 1.86 o -4 -7 1 9.28 8.82 1.27 o -3 -7 1 4.87 5.39 1.27 o -2 -7 1 0.09 0.00 2.06 o -1 -7 1 49.14 52.39 2.16 o 0 -7 1 36.85 41.20 1.25 o 1 -7 1 268.06 277.41 7.59 o 2 -7 1 203.22 205.14 6.79 o 3 -7 1 214.38 201.14 6.89 o 4 -7 1 75.15 76.07 3.04 o 5 -7 1 181.21 197.29 6.79 o 6 -7 1 10.06 9.31 1.08 o 7 -7 1 13.61 13.63 0.78 o -8 -6 1 0.03 0.00 1.08 o -7 -6 1 3.42 4.70 0.88 o -6 -6 1 6.99 8.14 1.27 o -5 -6 1 0.29 0.29 1.86 o -4 -6 1 1.99 3.53 1.86 o -3 -6 1 365.03 392.35 9.19 o -2 -6 1 26.15 31.28 1.57 o -1 -6 1 344.74 371.44 8.00 o 0 -6 1 0.93 0.80 1.10 o 1 -6 1 356.89 385.17 8.01 o 2 -6 1 0.11 1.86 1.76 o 3 -6 1 295.53 314.98 8.09 o 4 -6 1 13.60 15.19 1.37 o 5 -6 1 2.85 1.76 2.25 o 6 -6 1 0.47 0.00 1.76 o 7 -6 1 0.32 0.00 1.37 o 8 -6 1 13.33 12.55 0.59 o -7 -5 1 59.41 62.12 2.45 o -6 -5 1 2.00 2.55 2.25 o -5 -5 1 62.02 77.03 3.24 o -4 -5 1 1.46 1.18 2.25 o -3 -5 1 123.50 147.93 5.31 o -2 -5 1 41.43 46.11 2.16 o -1 -5 1 74.23 86.51 3.44 o 0 -5 1 308.78 279.84 6.42 o 1 -5 1 5.66 6.96 0.88 o 2 -5 1 482.91 483.91 8.43 o 3 -5 1 17.47 18.82 1.18 o 4 -5 1 184.58 180.57 6.40 o 5 -5 1 112.52 124.56 4.91 o 6 -5 1 88.32 101.43 3.44 o 7 -5 1 37.73 37.86 1.77 o 8 -5 1 0.66 0.88 1.37 o -7 -4 1 24.98 24.42 1.67 o -6 -4 1 217.35 228.62 7.68 o -5 -4 1 36.93 52.18 2.06 o -4 -4 1 369.62 437.84 8.90 o -3 -4 1 428.63 533.64 8.52 o -2 -4 1 729.12 733.29 9.01 o -1 -4 1 789.29 837.44 8.84 o 0 -4 1 255.17 267.78 3.66 o 1 -4 1 78.21 73.88 2.85 o 2 -4 1 0.31 1.86 1.27 o 3 -4 1 37.99 44.24 2.16 o 4 -4 1 0.19 2.06 1.67 o 5 -4 1 31.60 35.89 1.67 o 6 -4 1 4.59 2.16 2.45 o 7 -4 1 15.98 18.53 1.37 o 8 -4 1 9.68 10.49 0.98 o -8 -3 1 52.29 43.96 1.67 o -7 -3 1 2.44 3.72 1.08 o -6 -3 1 25.47 25.20 1.67 o -5 -3 1 121.10 130.21 5.31 o -4 -3 1 303.61 364.38 7.31 o -3 -3 1 0.16 0.00 1.47 o -2 -3 1 84.23 102.11 3.14 o -1 -3 1 1177.32 1269.29 9.32 o 0 -3 1 751.05 785.99 5.00 o 1 -3 1 352.13 357.64 4.97 o 2 -3 1 113.63 92.38 2.95 o 3 -3 1 24.69 24.42 1.08 o 4 -3 1 141.02 141.23 4.72 o 5 -3 1 1.43 2.06 1.67 o 6 -3 1 1.80 2.06 2.16 o 7 -3 1 24.46 24.81 1.67 o 8 -3 1 0.01 0.78 1.27 o 9 -3 1 16.84 14.51 0.78 o -8 -2 1 28.04 25.20 1.47 o -7 -2 1 3.54 5.98 0.98 o -6 -2 1 1340.75 1248.85 17.14 o -5 -2 1 113.19 109.85 4.32 o -4 -2 1 2481.95 2438.19 18.25 o -3 -2 1 0.89 1.37 1.08 o -2 -2 1 3923.05 4382.97 17.97 o -1 -2 1 261.64 279.04 3.77 o 0 -2 1 5290.68 6167.14 88.45 o 1 -2 1 208.48 212.16 3.27 o 2 -2 1 448.55 476.58 5.59 o 3 -2 1 141.77 164.70 3.94 o 4 -2 1 1034.60 1147.54 12.08 o 5 -2 1 304.67 357.20 8.09 o 6 -2 1 310.09 320.56 8.58 o 7 -2 1 93.79 103.50 3.83 o 8 -2 1 11.52 7.74 1.18 o 9 -2 1 15.66 13.92 0.88 o -9 -1 1 2.15 1.47 0.59 o -8 -1 1 41.32 38.94 1.57 o -7 -1 1 0.50 1.86 1.76 o -6 -1 1 9.70 8.72 1.27 o -5 -1 1 70.55 64.69 2.26 o -4 -1 1 240.17 220.48 5.33 o -3 -1 1 190.62 170.14 3.85 o -2 -1 1 1947.94 1951.60 10.64 o -1 -1 1 316.33 352.41 3.60 o 0 -1 1 466.75 477.64 7.56 o 2 -1 1 9.56 8.33 0.69 o 3 -1 1 235.42 262.03 4.64 o 4 -1 1 0.15 0.00 1.47 o 5 -1 1 39.48 40.41 1.77 o 6 -1 1 58.42 61.92 2.55 o 7 -1 1 3.49 4.12 2.45 o 8 -1 1 20.07 20.59 1.47 o 9 -1 1 9.21 8.63 0.78 o -9 0 1 5.53 5.68 0.78 o -8 0 1 0.63 0.00 1.86 o -7 0 1 88.03 88.46 3.14 o -6 0 1 130.49 109.19 4.62 o -5 0 1 741.15 700.11 10.77 o -4 0 1 1085.14 975.25 10.80 o -3 0 1 1006.49 885.68 8.52 o -2 0 1 2894.51 2534.76 11.97 o -1 0 1 542.92 447.48 3.78 o 0 0 1 67.30 55.81 2.13 o 1 0 1 32.42 36.07 1.28 o 2 0 1 3.77 3.63 0.69 o 3 0 1 64.20 73.57 2.55 o 4 0 1 742.01 736.15 9.11 o 5 0 1 0.17 2.06 1.57 o 6 0 1 1244.64 1319.95 16.71 o 7 0 1 31.40 31.58 1.86 o 8 0 1 64.12 57.81 2.65 o -9 1 1 1.95 0.29 1.27 o -8 1 1 14.15 14.12 1.27 o -7 1 1 12.93 10.49 1.37 o -6 1 1 0.06 1.18 2.35 o -5 1 1 81.85 74.03 3.24 o -4 1 1 333.37 285.79 6.23 o -3 1 1 260.39 253.07 4.65 o -2 1 1 524.39 456.81 5.22 o -1 1 1 351.23 346.71 3.61 o 0 1 1 918.79 760.54 18.69 o 1 1 1 2215.36 2023.48 8.46 o 2 1 1 235.31 222.72 3.57 o 3 1 1 56.43 49.59 1.96 o 4 1 1 35.26 39.04 1.47 o 5 1 1 27.20 27.46 1.47 o 6 1 1 128.55 123.93 5.11 o 7 1 1 0.74 1.86 1.76 o 8 1 1 0.42 0.00 2.55 o -9 2 1 28.37 29.82 1.08 o -8 2 1 11.90 12.94 1.18 o -7 2 1 42.35 43.06 1.96 o -6 2 1 23.65 26.18 1.76 o -5 2 1 114.55 97.67 4.23 o -4 2 1 62.97 71.17 2.85 o -3 2 1 230.51 227.01 4.84 o -2 2 1 122.92 100.24 2.76 o -1 2 1 432.06 379.94 4.40 o 0 2 1 60.00 60.83 1.32 o 1 2 1 2389.41 2439.18 11.08 o 2 2 1 435.36 436.38 5.29 o 3 2 1 1041.93 1206.57 10.33 o 4 2 1 69.31 69.71 2.95 o 5 2 1 113.05 125.29 4.72 o 6 2 1 85.99 84.24 3.04 o 7 2 1 55.60 41.41 2.06 o 8 2 1 20.18 21.67 1.27 o -8 3 1 30.52 32.95 1.37 o -7 3 1 0.33 0.00 2.35 o -6 3 1 19.85 16.76 1.57 o -5 3 1 126.34 131.00 5.21 o -4 3 1 120.38 122.57 4.62 o -3 3 1 400.85 375.50 6.64 o -2 3 1 966.11 887.31 8.79 o -1 3 1 686.80 633.22 6.74 o 0 3 1 3049.32 3035.93 75.54 o 1 3 1 187.02 174.65 3.55 o 2 3 1 16.46 15.39 0.78 o 3 3 1 276.06 312.31 5.73 o 4 3 1 9.28 8.23 0.98 o 5 3 1 15.26 17.06 1.37 o 6 3 1 90.40 96.03 3.34 o 7 3 1 22.27 25.30 1.57 o 8 3 1 28.91 25.79 1.47 o -8 4 1 32.42 32.96 1.28 o -7 4 1 26.88 30.10 1.57 o -6 4 1 0.30 0.00 2.45 o -5 4 1 122.53 123.12 5.21 o -4 4 1 16.29 16.18 1.18 o -3 4 1 91.58 116.30 4.13 o -2 4 1 0.72 0.00 1.27 o -1 4 1 746.18 747.61 8.52 o 0 4 1 157.00 125.53 5.96 o 1 4 1 1230.98 1200.64 10.49 o 2 4 1 1.09 4.51 0.69 o 3 4 1 1854.02 1993.97 16.34 o 4 4 1 31.23 48.06 2.06 o 6 4 1 20.73 22.55 1.57 o 7 4 1 0.01 0.59 2.25 o 8 4 1 2.99 0.98 1.86 o -8 5 1 12.51 12.06 0.78 o -7 5 1 4.20 2.94 0.88 o -6 5 1 1.06 2.16 1.27 o -5 5 1 111.91 117.19 4.52 o -4 5 1 26.17 24.61 1.37 o -3 5 1 211.08 227.31 6.40 o -2 5 1 145.92 153.24 4.72 o -1 5 1 532.13 509.18 8.15 o 0 5 1 107.43 112.00 2.61 o 1 5 1 498.65 514.92 8.05 o 2 5 1 26.02 28.63 1.27 o 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