#------------------------------------------------------------------------------ #$Date: 2009-09-11 11:49:26 +0300 (Fri, 11 Sep 2009) $ #$Revision: 819 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2222779.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_2222779_Fobs loop_ _publ_author_name 'Mojzych, Mariusz' 'Karczmarzyk, Zbigniew' 'Urba\'nczyk-Lipkowska, Zofia' 'Kalicki, Przemys\/law' _publ_section_title ; 1,2-Bis[1-(3-methylsulfanyl-1,2,4-triazin-5-yl)ethylidene]diazane ; _journal_coeditor_code KP2223 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1772 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 107.465 _cell_angle_gamma 90.000 _cell_length_a 14.4962 _cell_length_b 7.0814 _cell_length_c 15.6619 _exptl_crystal_F_000 696.00 _reflns_d_resolution_high 0.8330 _[local]_cod_data_source_file kp2223Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mm173 in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 192.81 _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+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 5 0 0 6548.34 5985.25 206.35 o 6 0 0 7232.41 7301.24 414.05 o 7 0 0 1786.43 1850.19 65.48 o 8 0 0 3883.40 3555.71 204.16 o 9 0 0 932.01 737.64 45.86 o 10 0 0 294.04 261.49 16.56 o 12 0 0 912.64 902.94 49.05 o 13 0 0 426.70 458.32 28.03 o 14 0 0 5.90 14.65 5.41 o 15 0 0 31.01 44.91 6.69 o 16 0 0 0.04 2.23 2.87 o 1 1 0 1772.71 1832.96 91.73 o 2 1 0 1904.91 2065.49 64.19 o 3 1 0 3094.28 2919.63 109.56 o 4 1 0 1055.41 1085.76 63.38 o 5 1 0 7.93 30.89 4.46 o 6 1 0 5843.76 6292.56 357.35 o 7 1 0 477.64 650.37 40.13 o 8 1 0 75.03 101.60 9.55 o 9 1 0 273.40 208.37 10.47 o 10 1 0 570.66 613.54 25.75 o 11 1 0 757.56 782.98 40.61 o 12 1 0 53.10 45.28 5.06 o 13 1 0 4.40 9.07 3.36 o 14 1 0 5.22 8.65 7.96 o 15 1 0 117.96 130.59 7.65 o 16 1 0 65.38 51.71 3.65 o 0 2 0 22807.45 23156.38 1149.46 o 1 2 0 3779.97 4111.17 205.11 o 2 2 0 231.41 252.25 14.97 o 3 2 0 1794.54 1865.12 106.38 o 4 2 0 382.84 379.86 15.77 o 5 2 0 223.91 240.78 16.56 o 6 2 0 99.12 111.16 9.55 o 7 2 0 984.03 1079.71 64.66 o 8 2 0 2129.59 2145.27 135.20 o 9 2 0 347.64 340.50 15.61 o 10 2 0 39.90 41.93 4.58 o 11 2 0 396.19 407.06 35.83 o 12 2 0 737.39 824.98 52.07 o 13 2 0 86.34 91.47 6.52 o 14 2 0 129.00 137.27 9.24 o 1 3 0 3802.90 4200.40 220.32 o 2 3 0 828.47 747.32 28.86 o 3 3 0 2344.10 2296.69 130.90 o 4 3 0 3.19 5.73 2.23 o 5 3 0 77.64 68.48 7.33 o 6 3 0 3279.89 3415.89 195.88 o 7 3 0 44.64 46.29 3.08 o 8 3 0 11.74 9.57 3.76 o 9 3 0 546.90 570.21 19.31 o 10 3 0 377.62 371.76 13.44 o 11 3 0 59.45 48.78 4.04 o 12 3 0 0.01 1.15 2.81 o 13 3 0 156.26 141.09 11.78 o 14 3 0 363.19 339.52 22.61 o 0 4 0 183.26 179.63 12.10 o 1 4 0 1194.47 1325.27 69.11 o 2 4 0 147.56 140.57 6.84 o 3 4 0 357.27 357.61 12.44 o 4 4 0 91.97 99.99 5.46 o 5 4 0 75.77 60.91 3.88 o 6 4 0 13.28 10.51 3.17 o 7 4 0 294.24 308.93 10.66 o 8 4 0 521.06 477.74 18.54 o 9 4 0 6.80 5.64 2.27 o 10 4 0 116.09 114.91 7.16 o 11 4 0 0.12 -0.25 2.01 o 12 4 0 223.02 219.15 11.48 o 13 4 0 5.13 0.00 3.50 o 14 4 0 20.77 10.51 3.50 o 1 5 0 268.23 267.26 5.95 o 2 5 0 367.79 357.57 8.03 o 3 5 0 138.61 135.26 4.38 o 4 5 0 129.63 124.72 5.91 o 5 5 0 30.66 21.97 3.25 o 6 5 0 273.13 255.30 9.18 o 7 5 0 154.12 166.81 8.32 o 8 5 0 234.46 231.14 10.21 o 9 5 0 274.07 248.00 10.71 o 10 5 0 234.77 229.95 12.36 o 11 5 0 115.09 102.75 7.80 o 12 5 0 28.24 10.51 3.82 o 0 6 0 194.24 182.58 12.89 o 1 6 0 26.76 23.05 2.13 o 2 6 0 286.53 304.27 7.94 o 3 6 0 154.85 164.85 5.95 o 4 6 0 71.92 66.44 3.65 o 5 6 0 10.87 14.47 6.05 o 6 6 0 43.48 33.34 4.95 o 7 6 0 68.18 68.69 7.48 o 8 6 0 6.39 8.92 3.60 o 9 6 0 83.32 83.45 9.24 o 10 6 0 178.51 200.02 14.01 o 1 7 0 75.78 93.73 4.28 o 2 7 0 3.23 2.55 1.68 o 3 7 0 0.67 0.49 2.08 o 4 7 0 54.25 69.57 6.39 o 5 7 0 5.55 6.05 3.15 o 6 7 0 126.97 136.93 8.89 o 7 7 0 129.47 131.30 8.10 o 8 7 0 58.56 55.59 4.95 o 0 8 0 72.07 64.97 7.33 o 1 8 0 96.97 104.13 12.10 o 2 8 0 125.83 128.58 10.51 o 3 8 0 103.26 100.75 15.29 o 4 8 0 30.61 20.64 4.14 o 5 8 0 11.82 8.69 2.36 o -16 1 1 7.34 6.05 2.21 o -15 1 1 18.20 18.84 2.83 o -14 1 1 39.20 37.36 4.71 o -13 1 1 0.10 -0.92 2.67 o -12 1 1 18.40 9.71 3.15 o -11 1 1 0.53 0.67 2.13 o -10 1 1 145.12 147.71 8.48 o -9 1 1 434.15 425.45 18.41 o -8 1 1 606.00 680.31 42.36 o -7 1 1 305.28 276.14 19.11 o -6 1 1 197.28 244.29 16.88 o -5 1 1 139.06 185.37 13.06 o -4 1 1 126.09 117.58 11.63 o -3 1 1 2986.61 2926.12 101.30 o -2 1 1 269.29 249.70 11.15 o 0 1 1 3.62 18.96 1.35 o 1 1 1 11357.93 10803.45 536.35 o 2 1 1 2289.17 2426.31 75.45 o 3 1 1 5327.65 5185.78 293.34 o 4 1 1 372.54 375.19 23.25 o 5 1 1 279.30 248.11 16.88 o 6 1 1 70.52 69.11 7.64 o 7 1 1 16.57 19.43 4.14 o 8 1 1 17.27 25.80 5.10 o 9 1 1 103.30 104.37 7.25 o 10 1 1 139.94 143.57 8.52 o 11 1 1 207.76 236.21 37.26 o 12 1 1 72.97 78.60 11.63 o 13 1 1 68.43 72.36 11.63 o 14 1 1 23.74 24.00 3.82 o 15 1 1 1.12 -0.16 1.96 o 16 1 1 7.39 5.41 3.50 o -14 2 1 8.64 3.07 3.34 o -13 2 1 2.24 2.33 2.08 o -12 2 1 0.17 0.80 2.36 o -11 2 1 40.41 34.16 4.35 o -10 2 1 9.86 12.29 5.73 o -9 2 1 2.79 5.25 2.13 o -8 2 1 7.05 8.88 2.04 o -7 2 1 1191.71 1416.36 83.45 o -6 2 1 662.65 683.81 41.72 o -5 2 1 14.58 27.39 4.14 o -4 2 1 0.97 2.23 0.96 o -3 2 1 123.74 141.41 9.55 o -2 2 1 437.81 471.38 27.71 o -1 2 1 7020.45 7565.60 376.46 o 0 2 1 3067.79 3406.53 120.49 o 1 2 1 174.89 206.11 13.54 o 2 2 1 1986.80 1967.36 111.79 o 3 2 1 2119.87 2070.20 56.52 o 4 2 1 51.15 55.74 5.41 o 5 2 1 42.58 66.25 7.33 o 6 2 1 69.93 100.01 8.92 o 7 2 1 81.10 103.83 9.55 o 8 2 1 18.81 26.62 3.38 o 9 2 1 57.48 69.69 5.89 o 10 2 1 74.66 73.81 7.80 o 11 2 1 136.67 137.60 7.26 o 12 2 1 24.21 28.52 5.73 o 13 2 1 244.59 224.86 14.33 o 14 2 1 0.35 4.14 2.23 o -15 3 1 0.02 1.91 2.87 o -14 3 1 8.32 9.33 5.89 o -13 3 1 7.62 7.01 4.46 o -12 3 1 114.58 85.99 7.30 o -11 3 1 2.07 3.22 1.71 o -10 3 1 595.02 610.44 22.12 o -9 3 1 47.11 36.74 3.50 o -8 3 1 231.99 216.17 12.89 o -7 3 1 61.33 43.72 4.61 o -6 3 1 704.02 782.55 47.14 o -5 3 1 10.45 9.87 2.87 o -4 3 1 119.89 143.96 10.19 o -3 3 1 470.49 436.98 26.12 o -2 3 1 24.34 34.60 2.52 o -1 3 1 28.23 39.66 3.15 o 0 3 1 1602.39 1787.77 64.30 o 1 3 1 6637.00 7537.69 265.75 o 2 3 1 2571.91 2742.91 102.61 o 3 3 1 445.76 442.16 17.85 o 4 3 1 713.83 783.50 46.50 o 5 3 1 213.69 231.23 16.24 o 6 3 1 4.33 1.91 2.23 o 7 3 1 187.41 186.00 7.54 o 8 3 1 53.69 62.70 4.13 o 9 3 1 820.20 825.10 26.93 o 10 3 1 19.17 17.79 2.58 o 11 3 1 120.78 111.55 5.70 o 12 3 1 109.99 129.63 14.01 o 14 3 1 13.96 9.55 4.14 o -13 4 1 81.33 85.99 8.92 o -12 4 1 331.91 331.49 15.76 o -11 4 1 428.18 450.95 17.08 o -10 4 1 4.93 8.23 3.77 o -9 4 1 366.26 394.27 15.55 o -8 4 1 128.41 123.02 7.00 o -7 4 1 210.12 193.63 8.63 o -6 4 1 458.90 459.79 17.00 o -5 4 1 371.94 370.27 9.67 o -4 4 1 400.04 382.91 9.78 o -3 4 1 494.64 501.04 16.54 o -2 4 1 956.83 948.20 36.53 o -1 4 1 2.54 3.18 2.23 o 0 4 1 1287.76 1416.40 51.91 o 1 4 1 70.89 71.64 5.79 o 2 4 1 293.41 320.50 13.73 o 3 4 1 1513.32 1585.00 49.17 o 4 4 1 86.53 76.27 3.27 o 5 4 1 193.02 192.90 6.40 o 6 4 1 204.16 209.41 7.81 o 7 4 1 5.72 5.21 1.91 o 8 4 1 155.73 146.87 7.81 o 9 4 1 30.70 28.63 5.56 o 10 4 1 94.00 94.01 6.44 o 11 4 1 47.62 49.43 4.57 o 12 4 1 182.11 147.78 13.06 o 13 4 1 6.80 9.87 3.82 o -12 5 1 0.82 -1.27 3.18 o -11 5 1 65.23 75.17 8.92 o -10 5 1 248.79 223.44 9.80 o -9 5 1 114.10 118.68 6.98 o -8 5 1 41.34 30.12 3.56 o -7 5 1 22.92 21.50 3.04 o -6 5 1 120.42 103.23 5.21 o -5 5 1 84.02 86.03 3.52 o -4 5 1 20.53 23.66 2.01 o -3 5 1 135.46 137.39 4.43 o -2 5 1 79.59 71.11 3.14 o -1 5 1 107.87 104.33 3.30 o 0 5 1 434.43 434.02 8.73 o 1 5 1 246.77 228.17 5.28 o 2 5 1 60.52 48.74 2.42 o 3 5 1 8.13 8.97 1.26 o 4 5 1 0.75 1.88 1.21 o 5 5 1 81.26 71.21 3.75 o 6 5 1 0.53 -1.18 1.43 o 7 5 1 3.74 3.48 2.08 o 8 5 1 39.42 36.15 4.99 o 9 5 1 241.19 255.89 11.01 o 10 5 1 14.94 18.13 3.94 o 11 5 1 136.16 114.66 11.15 o 12 5 1 4.20 4.46 3.18 o -11 6 1 27.08 30.26 5.10 o -10 6 1 52.47 62.74 7.64 o -9 6 1 40.19 44.59 7.01 o -8 6 1 111.48 107.02 11.47 o -7 6 1 55.09 56.69 8.60 o -6 6 1 76.96 95.23 11.15 o -5 6 1 64.02 71.21 5.27 o -4 6 1 309.25 308.57 11.07 o -3 6 1 3.40 2.32 1.53 o -2 6 1 33.52 39.30 2.87 o -1 6 1 3.59 1.17 1.42 o 0 6 1 170.12 162.42 6.52 o 1 6 1 41.56 42.99 2.96 o 2 6 1 0.18 0.86 1.65 o 3 6 1 357.93 370.01 10.01 o 4 6 1 2.40 0.62 1.90 o 5 6 1 44.59 55.84 6.37 o 6 6 1 114.69 118.06 8.97 o 7 6 1 19.56 31.80 9.40 o 8 6 1 127.97 123.19 8.77 o 9 6 1 38.95 38.98 4.71 o 10 6 1 144.26 140.78 11.47 o -9 7 1 51.65 44.31 4.05 o -8 7 1 126.12 114.02 7.96 o -7 7 1 1.77 4.46 2.70 o -6 7 1 4.82 6.65 3.03 o -5 7 1 3.29 2.14 2.81 o -4 7 1 4.37 5.49 3.03 o -3 7 1 19.62 23.61 2.86 o -2 7 1 0.29 0.86 1.64 o -1 7 1 0.18 0.46 1.70 o 0 7 1 102.90 107.98 5.09 o 1 7 1 114.51 105.60 5.02 o 2 7 1 333.73 343.29 11.50 o 3 7 1 33.55 39.08 5.79 o 4 7 1 12.82 12.47 4.66 o 5 7 1 6.41 5.80 2.43 o 6 7 1 3.99 3.38 2.75 o 7 7 1 20.80 19.74 3.26 o 8 7 1 16.34 14.36 5.89 o -5 8 1 31.94 31.86 3.60 o -4 8 1 14.05 13.35 2.81 o -3 8 1 0.99 3.71 2.71 o -2 8 1 14.06 16.22 3.03 o -1 8 1 27.25 25.95 2.80 o 0 8 1 0.01 0.32 2.87 o 1 8 1 2.78 5.41 2.70 o 2 8 1 0.01 -0.77 1.90 o 3 8 1 7.01 10.53 2.58 o 4 8 1 32.09 26.44 5.10 o -17 0 2 23.62 21.34 3.50 o -16 0 2 150.78 180.27 12.74 o -15 0 2 212.70 250.02 17.20 o -14 0 2 37.06 35.35 6.69 o -12 0 2 182.73 152.56 12.42 o -11 0 2 32.99 31.85 6.05 o -10 0 2 597.78 581.24 24.67 o -9 0 2 59.74 64.02 7.96 o -8 0 2 5341.73 5394.72 307.99 o -7 0 2 179.44 120.54 8.28 o -6 0 2 542.10 587.89 47.14 o -5 0 2 2919.56 2869.20 127.56 o -4 0 2 2967.77 2640.67 116.57 o -3 0 2 356.21 386.97 17.52 o -2 0 2 448.50 446.42 15.29 o -1 0 2 10264.51 9492.55 294.92 o 0 0 2 4186.90 4226.68 131.19 o 1 0 2 3264.82 3291.67 144.60 o 2 0 2 20647.28 19020.69 835.74 o 3 0 2 37176.13 31849.78 1398.21 o 4 0 2 5955.53 6198.29 272.63 o 5 0 2 8.79 14.20 1.71 o 6 0 2 180.97 175.49 13.38 o 7 0 2 2475.10 2493.20 144.28 o 9 0 2 1420.22 1242.14 64.66 o 10 0 2 194.96 196.51 14.97 o 11 0 2 0.65 1.59 4.14 o 12 0 2 546.57 698.47 39.81 o 13 0 2 517.86 619.48 35.67 o 14 0 2 2.79 0.32 3.82 o 15 0 2 13.21 21.66 4.46 o -16 1 2 10.32 4.62 1.99 o -15 1 2 112.04 120.63 12.42 o -14 1 2 159.96 195.81 27.87 o -13 1 2 434.68 445.26 26.44 o -12 1 2 187.03 193.60 10.61 o -11 1 2 513.04 504.59 21.94 o -10 1 2 489.68 488.20 21.17 o -9 1 2 30.19 29.87 3.75 o -8 1 2 598.14 705.15 43.95 o -7 1 2 397.41 433.96 17.20 o -6 1 2 5609.82 5752.07 327.10 o -5 1 2 793.12 740.19 44.27 o -4 1 2 119.63 115.83 4.95 o -3 1 2 7104.42 6605.43 228.09 o -2 1 2 10172.55 9874.71 433.16 o 0 1 2 1580.54 1454.90 72.94 o 1 1 2 15868.72 14791.72 404.98 o 2 1 2 37.68 46.86 2.17 o 3 1 2 23222.77 20921.49 1179.72 o 4 1 2 5449.57 5686.46 322.32 o 5 1 2 83.12 76.12 7.96 o 6 1 2 3559.20 3383.40 194.60 o 7 1 2 249.43 284.10 20.38 o 8 1 2 376.63 398.04 17.64 o 9 1 2 24.34 25.11 6.69 o 10 1 2 465.56 472.62 21.13 o 11 1 2 146.68 157.60 17.04 o 12 1 2 69.12 79.38 14.65 o 13 1 2 117.89 123.79 8.30 o 14 1 2 127.05 135.47 7.94 o 15 1 2 442.19 455.43 17.88 o -16 2 2 90.43 109.56 10.51 o -15 2 2 13.54 13.65 1.99 o -14 2 2 26.23 25.62 3.52 o -13 2 2 205.01 202.11 31.37 o -12 2 2 215.69 231.14 33.28 o -11 2 2 85.75 86.70 6.65 o -10 2 2 118.42 100.65 5.48 o -9 2 2 334.35 332.75 15.22 o -8 2 2 3533.48 3989.20 197.31 o -7 2 2 702.31 924.92 55.74 o -6 2 2 72.39 83.45 7.64 o -5 2 2 769.44 716.30 43.00 o -4 2 2 751.70 728.28 25.85 o -3 2 2 289.08 268.54 9.77 o -2 2 2 3055.95 2822.85 159.89 o -1 2 2 12682.66 10467.43 589.86 o 0 2 2 21064.91 22052.19 773.83 o 1 2 2 653.43 781.48 28.38 o 2 2 2 25.93 30.28 3.18 o 3 2 2 738.17 789.16 27.91 o 4 2 2 1150.12 1129.71 65.93 o 5 2 2 27.59 39.18 5.41 o 6 2 2 885.85 880.97 53.83 o 7 2 2 1662.22 1653.18 122.30 o 8 2 2 14.08 19.69 5.26 o 9 2 2 562.43 565.12 24.07 o 10 2 2 12.05 11.34 3.03 o 11 2 2 0.95 -1.27 2.12 o 12 2 2 477.13 477.28 33.76 o 13 2 2 97.04 113.39 8.60 o 14 2 2 4.74 0.96 1.91 o -15 3 2 4.06 4.14 3.50 o -14 3 2 149.23 145.70 12.74 o -13 3 2 29.85 28.04 4.49 o -12 3 2 4.63 3.66 2.67 o -11 3 2 1390.15 1440.64 45.34 o -10 3 2 1340.13 1294.46 40.99 o -9 3 2 45.04 31.64 4.83 o -8 3 2 375.70 388.64 36.05 o -7 3 2 176.20 192.14 35.99 o -6 3 2 1192.05 1254.24 73.89 o -5 3 2 2542.04 2354.02 135.04 o -4 3 2 11.46 13.70 2.55 o -3 3 2 78.00 64.97 5.10 o -2 3 2 533.83 408.63 23.89 o -1 3 2 29.40 33.19 2.23 o 0 3 2 65.67 86.42 4.61 o 1 3 2 60.41 52.26 3.60 o 2 3 2 147.31 162.28 7.43 o 3 3 2 10.45 3.66 1.75 o 4 3 2 446.29 483.31 19.85 o 5 3 2 368.37 422.01 27.39 o 6 3 2 2201.69 1981.39 81.54 o 7 3 2 83.35 64.09 6.55 o 8 3 2 72.03 49.47 4.03 o 9 3 2 663.22 629.00 26.28 o 10 3 2 152.24 160.34 8.48 o 11 3 2 40.38 35.82 3.98 o 13 3 2 257.33 282.19 20.07 o 14 3 2 37.88 30.89 5.41 o -14 4 2 0.12 4.78 3.50 o -13 4 2 69.38 58.60 7.64 o -12 4 2 0.66 -1.27 3.50 o -11 4 2 659.35 626.74 22.59 o -10 4 2 2.03 3.04 2.33 o -9 4 2 0.04 -0.92 1.89 o -8 4 2 916.96 884.08 30.55 o -7 4 2 190.80 203.50 10.92 o -6 4 2 4.64 5.70 2.26 o -5 4 2 52.50 45.99 2.86 o -4 4 2 278.97 253.66 6.83 o -3 4 2 814.69 707.29 22.60 o -2 4 2 534.33 555.76 22.18 o -1 4 2 1091.04 1170.48 61.47 o 0 4 2 3828.25 4104.49 146.16 o 1 4 2 1115.43 1085.58 33.75 o 2 4 2 1540.64 1632.33 50.35 o 3 4 2 3.70 -0.14 1.07 o 4 4 2 24.56 19.94 1.96 o 5 4 2 1.32 0.85 1.26 o 6 4 2 433.67 431.57 17.38 o 7 4 2 142.69 143.61 9.15 o 8 4 2 103.35 103.55 6.74 o 9 4 2 590.53 556.84 26.01 o 10 4 2 76.09 78.54 7.16 o 11 4 2 1.02 5.73 4.46 o 12 4 2 84.65 71.66 8.92 o 13 4 2 1.03 -0.32 3.18 o -12 5 2 38.37 44.27 6.37 o -11 5 2 11.17 10.51 4.46 o -10 5 2 0.37 -1.71 2.45 o -9 5 2 347.05 350.03 16.89 o -8 5 2 59.97 57.23 5.66 o -7 5 2 742.62 748.79 31.64 o -6 5 2 144.16 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