#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:53:59 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181115 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/95/2219518.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_2219518_Fobs loop_ _publ_author_name 'Meng, Fankun' _publ_section_title ; 5,5'-[Methylenebis(sulfanediyl)]bis(1,3,4-thiadiazol-2-amine) ; _journal_coeditor_code BX2173 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2000 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 81.746 _cell_angle_beta 88.864 _cell_angle_gamma 74.858 _cell_length_a 5.4570 _cell_length_b 7.3160 _cell_length_c 13.6230 _exptl_crystal_F_000 284.00 _reflns_d_resolution_high 0.8406 _cod_data_source_file bx2173Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 060109c in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 154.33 _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 2 0 0 7461.69 5659.28 266.00 o 3 0 0 313.96 355.46 12.73 o 4 0 0 122.71 101.26 8.97 o 5 0 0 250.68 247.63 12.58 o 6 0 0 75.27 72.35 6.82 o -6 1 0 315.62 305.80 18.67 o -5 1 0 3.60 2.32 1.64 o -4 1 0 849.38 857.30 29.61 o -3 1 0 26.02 19.78 2.04 o -2 1 0 26.71 19.50 2.38 o -1 1 0 584.99 601.43 20.41 o 0 1 0 7.08 7.43 0.48 o 1 1 0 354.95 409.58 19.48 o 2 1 0 336.52 306.82 15.38 o 3 1 0 223.13 219.20 8.43 o 4 1 0 2.43 3.47 1.26 o 5 1 0 35.69 39.63 5.04 o -5 2 0 3.30 3.09 1.72 o -4 2 0 272.79 267.93 11.04 o -3 2 0 327.95 320.72 12.22 o -2 2 0 260.89 264.51 13.80 o -1 2 0 1205.68 1091.34 36.71 o 0 2 0 20.86 10.79 0.79 o 1 2 0 0.89 13.48 1.55 o 2 2 0 216.82 262.70 7.34 o 3 2 0 293.36 298.47 8.63 o 4 2 0 189.22 203.41 9.69 o 5 2 0 341.18 316.27 17.28 o 6 2 0 34.96 28.61 3.52 o -5 3 0 323.93 382.84 22.85 o -4 3 0 1.34 -1.20 1.56 o -3 3 0 145.45 154.39 7.21 o -2 3 0 13.61 12.85 1.35 o -1 3 0 340.22 354.95 10.25 o 0 3 0 91.81 99.40 2.82 o 1 3 0 1247.15 1253.10 50.74 o 2 3 0 12.81 13.14 1.71 o 3 3 0 384.87 371.06 13.04 o 4 3 0 70.08 69.78 5.18 o 5 3 0 98.00 93.44 6.74 o 6 3 0 0.93 1.07 1.90 o -4 4 0 2.68 0.09 1.80 o -3 4 0 178.67 186.19 6.89 o -2 4 0 323.86 329.97 10.25 o -1 4 0 17.60 21.10 1.59 o 0 4 0 24.37 26.63 1.25 o 1 4 0 544.33 591.50 20.12 o 2 4 0 2067.63 1925.62 89.95 o 3 4 0 0.14 0.95 1.19 o 4 4 0 1153.85 1171.64 56.25 o 5 4 0 68.65 60.31 5.14 o 6 4 0 51.14 49.36 4.93 o -4 5 0 0.25 -2.06 3.05 o -3 5 0 26.90 27.29 3.25 o -2 5 0 452.53 487.03 14.71 o -1 5 0 85.10 81.92 3.50 o 0 5 0 543.30 575.82 16.84 o 1 5 0 22.41 19.31 1.74 o 2 5 0 264.35 229.74 12.14 o 3 5 0 82.48 83.67 5.54 o 4 5 0 94.63 94.56 6.44 o 5 5 0 26.54 28.27 3.87 o 6 5 0 0.25 0.23 2.14 o -3 6 0 100.49 110.71 6.64 o -2 6 0 285.31 322.98 15.59 o -1 6 0 120.81 126.56 6.24 o 0 6 0 377.61 369.56 19.37 o 1 6 0 2.93 3.95 1.26 o 2 6 0 2.20 2.16 1.18 o 3 6 0 32.24 33.45 3.19 o 4 6 0 13.01 13.18 2.58 o 5 6 0 21.14 25.41 3.73 o -2 7 0 22.87 22.55 3.44 o -1 7 0 156.33 188.58 11.91 o 0 7 0 51.86 48.48 4.65 o 1 7 0 3.85 4.10 1.90 o 2 7 0 7.55 5.94 1.49 o 3 7 0 22.37 23.02 4.22 o 4 7 0 53.32 46.58 4.28 o 5 7 0 16.08 15.84 3.17 o 0 8 0 2.63 -0.62 1.96 o 1 8 0 0.00 2.00 1.85 o 2 8 0 7.95 8.66 2.44 o 3 8 0 45.10 43.82 3.35 o -3 -8 1 73.50 71.87 4.48 o -2 -8 1 0.17 1.15 1.80 o -1 -8 1 122.69 116.99 8.07 o 0 -8 1 6.64 3.10 2.39 o -4 -7 1 76.91 80.46 4.74 o -3 -7 1 41.46 32.80 2.79 o -2 -7 1 108.38 101.83 5.06 o -1 -7 1 2.22 3.87 1.97 o 0 -7 1 8.58 8.15 2.41 o 1 -7 1 26.70 31.52 4.44 o 2 -7 1 8.55 7.33 3.51 o -5 -6 1 7.04 5.32 2.17 o -4 -6 1 23.77 22.57 2.81 o -3 -6 1 8.42 9.55 2.03 o -2 -6 1 32.93 30.53 2.33 o -1 -6 1 25.04 20.05 2.05 o 0 -6 1 0.14 2.02 1.60 o 1 -6 1 0.68 -0.45 2.01 o 2 -6 1 52.29 58.20 7.12 o 3 -6 1 3.84 -0.82 1.77 o -6 -5 1 17.43 14.11 3.13 o -5 -5 1 36.18 37.24 3.86 o -4 -5 1 9.91 12.89 2.38 o -3 -5 1 142.35 135.76 7.86 o -2 -5 1 6.18 3.67 1.16 o -1 -5 1 4.59 5.43 1.15 o 0 -5 1 118.63 114.30 4.11 o 1 -5 1 364.78 390.55 14.63 o 2 -5 1 374.74 382.66 14.89 o 3 -5 1 271.86 302.28 12.79 o 4 -5 1 256.99 291.73 18.89 o -6 -4 1 0.20 0.07 1.81 o -5 -4 1 10.53 13.96 2.75 o -4 -4 1 11.58 13.24 2.31 o -3 -4 1 152.34 162.54 9.02 o -2 -4 1 21.38 19.60 2.00 o -1 -4 1 107.09 126.97 4.14 o 0 -4 1 317.57 339.63 10.14 o 1 -4 1 630.23 630.06 18.39 o 2 -4 1 2.86 3.06 1.31 o 3 -4 1 529.98 572.65 21.34 o 4 -4 1 24.73 26.62 5.15 o -6 -3 1 6.59 5.67 2.32 o -5 -3 1 31.33 27.14 3.26 o -4 -3 1 5.00 3.40 1.68 o -3 -3 1 310.27 305.20 15.63 o -2 -3 1 74.13 88.40 5.12 o -1 -3 1 151.72 153.89 4.73 o 0 -3 1 372.83 385.24 11.20 o 1 -3 1 378.41 367.75 10.56 o 2 -3 1 715.32 672.99 18.96 o 3 -3 1 478.81 488.25 17.85 o 4 -3 1 4.04 1.26 2.26 o 5 -3 1 2.87 1.68 2.92 o -6 -2 1 20.08 27.43 3.82 o -5 -2 1 182.82 173.23 10.40 o -4 -2 1 1142.12 1108.68 30.07 o -3 -2 1 3887.71 3479.45 115.04 o -2 -2 1 1490.06 1313.64 76.27 o 0 -2 1 427.60 503.53 14.29 o 1 -2 1 215.44 230.92 6.76 o 2 -2 1 144.58 130.82 4.48 o 3 -2 1 1054.65 1030.33 37.19 o 4 -2 1 57.59 47.98 5.20 o 5 -2 1 61.45 69.16 6.81 o -5 -1 1 0.73 1.53 1.34 o -4 -1 1 13.90 7.32 2.05 o -3 -1 1 41.80 28.91 2.83 o -2 -1 1 11.13 11.78 1.35 o -1 -1 1 610.05 673.05 22.47 o 0 -1 1 510.87 483.92 13.56 o 1 -1 1 1039.49 1104.17 31.73 o 2 -1 1 330.19 323.25 11.64 o 3 -1 1 12.87 7.92 1.45 o 4 -1 1 50.47 42.55 4.53 o 5 -1 1 189.89 211.61 13.72 o 6 -1 1 257.62 277.84 17.55 o -6 0 1 119.11 113.85 5.98 o -5 0 1 113.28 125.14 6.19 o -2 0 1 168.44 139.48 7.85 o -1 0 1 501.25 650.40 31.37 o 1 0 1 15.23 21.79 1.65 o 2 0 1 2197.22 2071.07 140.30 o 3 0 1 66.33 63.90 3.31 o 4 0 1 593.54 650.79 33.36 o 5 0 1 66.69 58.99 5.81 o 6 0 1 2.54 4.54 2.67 o -6 1 1 16.16 20.53 3.52 o -5 1 1 15.25 15.48 2.39 o -4 1 1 77.88 83.73 6.49 o -3 1 1 26.30 33.00 3.52 o -2 1 1 749.05 733.31 36.13 o -1 1 1 257.36 260.36 9.86 o 0 1 1 140.67 168.80 11.94 o 1 1 1 824.65 822.89 27.43 o 2 1 1 47.45 39.85 2.77 o 3 1 1 4.58 2.67 1.16 o 4 1 1 263.41 270.39 15.03 o 5 1 1 607.16 612.53 31.92 o -5 2 1 0.47 0.24 1.47 o -4 2 1 327.54 328.93 12.95 o -3 2 1 52.86 47.56 4.61 o -2 2 1 944.76 1084.65 36.97 o -1 2 1 4355.30 3999.85 132.08 o 0 2 1 8593.96 7271.67 463.98 o 1 2 1 23819.09 9979.34 461.61 o 2 2 1 456.73 454.72 15.60 o 3 2 1 2014.86 1985.69 66.24 o 4 2 1 2.92 0.90 1.02 o 5 2 1 104.45 108.22 7.67 o 6 2 1 86.72 62.12 5.59 o -5 3 1 309.02 311.36 13.16 o -4 3 1 168.90 174.05 8.23 o -3 3 1 1010.03 999.64 46.68 o -2 3 1 66.86 63.16 3.47 o -1 3 1 132.41 120.71 5.06 o 0 3 1 615.27 701.01 45.60 o 1 3 1 6.63 8.97 1.06 o 2 3 1 491.09 517.42 25.16 o 3 3 1 0.99 1.06 0.83 o 4 3 1 5.89 6.86 1.92 o 5 3 1 28.49 28.26 3.87 o 6 3 1 4.07 4.39 2.66 o -4 4 1 153.72 167.72 8.42 o -3 4 1 171.36 180.34 6.71 o -2 4 1 5.91 5.40 1.23 o -1 4 1 498.81 514.36 28.44 o 0 4 1 346.54 333.03 9.93 o 1 4 1 183.38 211.83 6.15 o 2 4 1 245.87 239.66 12.46 o 3 4 1 7.49 7.95 1.80 o 4 4 1 60.53 65.06 5.11 o 5 4 1 1.85 1.25 1.88 o 6 4 1 172.01 167.34 11.02 o -4 5 1 128.76 172.80 9.00 o -3 5 1 19.86 16.57 2.30 o -2 5 1 0.79 0.33 1.48 o -1 5 1 0.44 -0.42 0.78 o 0 5 1 591.55 619.07 17.41 o 1 5 1 3.87 2.94 1.34 o 2 5 1 504.97 465.18 23.01 o 3 5 1 34.54 34.73 3.21 o 4 5 1 87.61 82.54 5.98 o 5 5 1 84.38 76.49 6.08 o 6 5 1 17.41 18.82 3.88 o -3 6 1 36.15 38.86 3.37 o -2 6 1 102.91 113.45 6.04 o -1 6 1 192.53 219.64 7.64 o 0 6 1 65.81 72.01 5.43 o 1 6 1 128.89 118.21 5.33 o 2 6 1 683.29 606.83 29.88 o 3 6 1 316.05 286.39 15.21 o 4 6 1 54.72 49.69 4.41 o 5 6 1 241.64 246.90 14.27 o -2 7 1 19.73 27.40 3.62 o -1 7 1 119.51 133.89 9.33 o 0 7 1 0.27 -1.27 1.73 o 1 7 1 76.09 67.73 5.16 o 2 7 1 52.58 43.26 2.96 o 3 7 1 31.62 32.30 3.47 o 4 7 1 139.06 133.06 8.55 o 5 7 1 14.51 17.70 3.53 o 1 8 1 63.44 59.74 5.17 o 2 8 1 0.94 0.47 1.72 o 3 8 1 1.49 -1.07 1.76 o -3 -8 2 28.38 25.53 2.70 o -2 -8 2 0.11 -0.86 1.80 o -1 -8 2 56.35 60.17 5.30 o 0 -8 2 0.52 2.27 2.46 o -4 -7 2 0.67 0.85 1.89 o -3 -7 2 26.86 27.79 2.57 o -2 -7 2 149.17 126.00 5.94 o -1 -7 2 22.63 24.22 3.45 o 0 -7 2 332.40 331.17 18.04 o 1 -7 2 74.05 68.57 6.10 o 2 -7 2 49.99 54.89 4.41 o -5 -6 2 19.58 21.60 3.32 o -4 -6 2 5.74 2.97 1.61 o -3 -6 2 65.82 57.13 3.88 o -2 -6 2 142.26 120.81 5.62 o -1 -6 2 101.48 94.42 4.53 o 0 -6 2 245.88 254.11 14.01 o 1 -6 2 63.41 65.93 4.04 o 2 -6 2 15.94 14.59 4.61 o 3 -6 2 38.37 44.20 4.78 o -5 -5 2 62.99 60.62 5.01 o -4 -5 2 26.85 28.53 2.99 o -3 -5 2 385.50 366.26 18.43 o -2 -5 2 5.17 3.73 1.06 o -1 -5 2 530.09 515.98 18.73 o 0 -5 2 68.29 66.56 2.80 o 1 -5 2 56.41 63.00 3.69 o 2 -5 2 133.70 120.40 7.67 o 3 -5 2 28.33 30.38 3.74 o -5 -4 2 73.86 80.39 5.91 o -4 -4 2 22.61 23.22 2.72 o -3 -4 2 67.22 57.38 3.97 o -2 -4 2 168.42 150.51 6.22 o -1 -4 2 344.79 352.32 10.41 o 0 -4 2 375.60 373.92 11.11 o 1 -4 2 118.13 106.04 3.96 o 2 -4 2 101.54 100.12 5.05 o 3 -4 2 11.72 9.10 2.94 o 4 -4 2 8.07 5.05 3.19 o -6 -3 2 0.03 -1.56 1.56 o -5 -3 2 1.09 0.41 1.46 o -4 -3 2 110.21 113.46 7.03 o -3 -3 2 47.23 42.50 2.29 o -2 -3 2 428.04 467.91 15.91 o -1 -3 2 65.62 68.98 2.38 o 0 -3 2 42.32 34.99 2.05 o 1 -3 2 0.56 0.36 0.50 o 2 -3 2 1898.80 1812.04 61.09 o 3 -3 2 80.60 73.80 6.24 o 4 -3 2 1203.35 1227.77 61.75 o 5 -3 2 215.85 235.59 15.83 o -6 -2 2 0.18 -0.60 1.67 o -5 -2 2 0.74 -1.30 1.30 o -4 -2 2 76.14 68.01 3.55 o -3 -2 2 23.74 15.74 3.72 o -2 -2 2 493.78 503.76 17.18 o -1 -2 2 96.63 93.11 2.99 o 0 -2 2 162.35 198.49 5.99 o 1 -2 2 793.98 778.17 26.45 o 2 -2 2 392.94 399.15 20.78 o 3 -2 2 8.65 8.53 2.55 o 4 -2 2 205.80 205.91 13.09 o 5 -2 2 17.64 13.63 3.67 o -5 -1 2 27.36 17.33 3.10 o -4 -1 2 10.53 8.00 2.25 o -3 -1 2 7.16 5.73 1.54 o -2 -1 2 0.00 -0.71 0.71 o -1 -1 2 47.21 46.71 1.68 o 0 -1 2 4.96 6.27 0.57 o 1 -1 2 1922.15 1877.54 155.68 o 2 -1 2 358.36 354.46 18.31 o 3 -1 2 1194.53 1104.95 54.15 o 4 -1 2 367.52 322.62 18.28 o 5 -1 2 4.21 1.99 2.62 o -6 0 2 0.32 -1.52 1.52 o -5 0 2 119.51 111.11 5.50 o -4 0 2 65.11 66.42 5.70 o -3 0 2 3336.30 3751.30 177.65 o -2 0 2 2252.51 1876.46 89.37 o -1 0 2 7764.24 6021.99 212.26 o 0 0 2 2617.92 1628.35 56.31 o 1 0 2 84.64 113.76 6.06 o 2 0 2 330.74 352.11 17.87 o 3 0 2 266.41 265.37 14.43 o 4 0 2 576.81 630.63 32.35 o 5 0 2 33.39 33.59 4.36 o 6 0 2 46.67 53.08 5.93 o -6 1 2 106.44 105.86 5.78 o -5 1 2 34.20 24.29 2.76 o -4 1 2 20.35 17.71 3.44 o -3 1 2 0.33 -0.09 1.09 o -2 1 2 111.53 120.31 7.41 o -1 1 2 0.00 0.44 0.30 o 0 1 2 100.10 135.81 10.47 o 1 1 2 9.46 10.05 0.73 o 2 1 2 17.75 15.68 1.56 o 3 1 2 104.54 105.25 6.47 o 4 1 2 72.68 71.10 5.49 o 5 1 2 0.20 -0.70 1.87 o -5 2 2 9.58 7.41 2.05 o -4 2 2 215.37 262.22 16.27 o -3 2 2 48.18 40.00 4.29 o -2 2 2 1360.98 1385.71 46.78 o -1 2 2 299.46 291.44 10.48 o 0 2 2 1233.92 1407.53 49.43 o 1 2 2 200.95 224.04 7.81 o 2 2 2 486.46 505.52 26.04 o 3 2 2 1111.74 1078.47 58.66 o 4 2 2 261.17 258.19 10.07 o 6 2 2 6.41 6.40 2.93 o -5 3 2 3.48 1.85 1.93 o -4 3 2 0.10 -0.64 1.43 o -3 3 2 346.24 364.62 14.22 o -2 3 2 149.69 151.41 10.80 o -1 3 2 822.34 839.33 35.80 o 0 3 2 208.21 214.93 7.95 o 1 3 2 77.53 75.98 6.29 o 2 3 2 563.16 571.78 27.83 o 3 3 2 11.59 13.92 1.21 o 4 3 2 85.60 79.14 5.96 o 5 3 2 139.55 138.44 9.37 o 6 3 2 93.72 80.38 7.02 o -4 4 2 0.47 -1.60 1.62 o -3 4 2 111.75 103.67 5.65 o -2 4 2 283.87 300.85 12.47 o -1 4 2 1400.93 1562.12 52.82 o 0 4 2 290.88 287.16 18.86 o 1 4 2 5378.34 4453.07 362.24 o 2 4 2 3586.07 3295.33 153.19 o 3 4 2 385.21 377.33 19.44 o 4 4 2 416.90 446.84 23.19 o 5 4 2 3.07 1.47 1.83 o 6 4 2 65.74 56.58 5.67 o -4 5 2 126.50 152.05 8.36 o -3 5 2 204.18 220.27 8.17 o -2 5 2 210.64 226.94 9.76 o -1 5 2 244.11 277.23 17.86 o 0 5 2 51.73 57.68 3.20 o 1 5 2 889.16 833.39 40.08 o 2 5 2 135.89 129.45 7.58 o 3 5 2 356.64 347.52 18.04 o 4 5 2 6.83 6.70 2.22 o 5 5 2 12.80 12.09 2.88 o 6 5 2 7.95 7.55 3.05 o -3 6 2 128.84 178.40 7.41 o -2 6 2 7.62 9.23 1.96 o -1 6 2 41.69 41.36 2.82 o 0 6 2 103.92 113.77 5.51 o 1 6 2 67.33 64.46 4.91 o 2 6 2 39.91 33.57 3.46 o 3 6 2 44.21 43.77 3.90 o 4 6 2 0.51 1.25 1.69 o 5 6 2 14.36 16.28 3.51 o -2 7 2 17.86 18.85 4.24 o -1 7 2 0.11 0.64 2.08 o 0 7 2 10.56 11.99 2.92 o 1 7 2 113.77 98.66 6.81 o 2 7 2 42.54 34.09 3.46 o 3 7 2 85.38 71.72 5.57 o 4 7 2 79.69 73.44 5.91 o 5 7 2 19.47 18.56 3.44 o 0 8 2 65.76 77.11 6.57 o 1 8 2 5.94 6.06 2.58 o 2 8 2 127.53 109.87 7.50 o 3 8 2 113.54 94.01 6.85 o 4 8 2 4.14 2.20 2.23 o -3 -8 3 24.92 24.96 2.63 o -2 -8 3 9.74 13.29 2.90 o -1 -8 3 33.65 31.71 3.95 o -4 -7 3 51.97 48.24 6.31 o -3 -7 3 5.62 5.30 1.63 o -2 -7 3 10.84 11.25 1.92 o -1 -7 3 39.96 27.30 3.42 o 0 -7 3 84.13 81.97 6.38 o 1 -7 3 116.63 112.14 8.34 o -5 -6 3 0.42 0.61 3.19 o -4 -6 3 90.65 86.81 4.82 o -3 -6 3 86.04 94.97 4.87 o -2 -6 3 0.96 1.54 1.10 o -1 -6 3 59.37 59.12 4.26 o 0 -6 3 56.95 62.23 5.04 o 1 -6 3 38.34 45.73 7.41 o 2 -6 3 21.60 22.54 4.85 o -5 -5 3 3.75 1.09 2.73 o -4 -5 3 117.66 119.24 5.77 o -3 -5 3 46.42 41.39 3.53 o -2 -5 3 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