#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:13:43 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180985 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/65/2206594.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_2206594_Fobs loop_ _publ_author_name 'Zhao, Xiao-Jun' 'Cai, Hua' 'Du, Miao' _publ_section_title ; A new polymorph of 2,5-bis(4-pyridyl)-1,3,4-thiadiazole ; _journal_coeditor_code WW6408 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2547 _journal_page_last o2548 _journal_volume 61 _journal_year 2005 _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 104.948 _cell_angle_gamma 90.000 _cell_length_a 13.3947 _cell_length_b 7.1833 _cell_length_c 11.4151 _exptl_crystal_F_000 496.00 _reflns_d_resolution_high 0.8404 _cod_data_source_file ww6408Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 50324A in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 235.86 _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 2 0 0 0.89 4.45 0.42 o 3 0 0 7881.31 7736.14 167.09 o 4 0 0 151.16 155.28 3.43 o 5 0 0 7468.54 7599.93 135.65 o 6 0 0 367.97 408.01 8.23 o 7 0 0 64.14 106.53 3.23 o 8 0 0 232.31 209.10 5.19 o 9 0 0 273.90 247.54 6.08 o 10 0 0 259.25 232.69 11.18 o 11 0 0 0.39 -0.15 2.28 o 12 0 0 473.02 487.02 15.08 o 13 0 0 12.48 9.98 3.02 o 14 0 0 161.63 167.08 6.25 o 15 0 0 155.23 175.17 11.46 o 1 1 0 1368.50 1387.68 18.99 o 2 1 0 40.04 46.07 0.99 o 3 1 0 2635.81 2549.44 25.56 o 4 1 0 318.93 332.52 4.01 o 5 1 0 76.67 78.64 1.36 o 6 1 0 665.13 768.46 8.02 o 7 1 0 91.63 108.24 1.71 o 8 1 0 233.96 224.71 6.71 o 9 1 0 42.08 40.39 1.74 o 10 1 0 60.34 60.94 3.50 o 11 1 0 273.40 253.50 4.67 o 12 1 0 0.73 1.47 1.74 o 13 1 0 5.25 7.79 2.08 o 14 1 0 109.89 119.55 5.94 o 15 1 0 17.18 17.20 2.74 o 0 2 0 2609.73 2695.69 45.79 o 1 2 0 664.19 685.49 9.67 o 2 2 0 107.95 108.30 1.94 o 3 2 0 0.98 0.54 0.45 o 4 2 0 51.57 53.60 1.17 o 5 2 0 145.10 147.81 2.09 o 6 2 0 144.89 148.45 2.22 o 7 2 0 188.30 194.27 2.49 o 8 2 0 0.46 0.58 1.06 o 9 2 0 21.93 23.23 1.51 o 10 2 0 32.16 30.00 1.80 o 11 2 0 10.30 10.40 1.69 o 12 2 0 51.52 45.00 3.83 o 13 2 0 11.94 6.58 2.07 o 14 2 0 1.49 0.99 2.25 o 1 3 0 51.24 53.73 1.42 o 2 3 0 60.51 63.52 1.30 o 3 3 0 367.61 355.29 5.47 o 4 3 0 75.21 68.14 1.78 o 5 3 0 0.22 0.49 0.72 o 6 3 0 102.25 113.31 2.13 o 7 3 0 11.22 11.86 0.91 o 8 3 0 210.79 214.53 4.67 o 9 3 0 9.96 9.35 1.62 o 10 3 0 0.39 1.85 2.05 o 11 3 0 349.47 344.50 13.15 o 12 3 0 0.45 -1.56 2.88 o 13 3 0 6.80 8.40 3.01 o 14 3 0 29.74 26.18 3.71 o 0 4 0 12054.69 11983.58 508.25 o 1 4 0 2483.07 2463.66 29.66 o 2 4 0 1174.00 1092.80 21.07 o 3 4 0 394.13 368.41 5.87 o 4 4 0 51.79 49.00 2.34 o 5 4 0 941.07 917.30 13.30 o 6 4 0 21.94 23.34 1.74 o 7 4 0 116.70 113.95 2.74 o 8 4 0 2.30 2.50 1.40 o 9 4 0 0.45 1.44 2.10 o 10 4 0 551.15 571.84 14.73 o 11 4 0 73.13 74.78 3.90 o 12 4 0 41.76 46.51 3.75 o 13 4 0 7.17 3.67 3.33 o 1 5 0 577.71 602.47 9.13 o 2 5 0 17.74 16.09 1.35 o 3 5 0 220.25 212.83 4.02 o 4 5 0 106.68 113.56 2.89 o 5 5 0 3.06 1.73 1.23 o 6 5 0 3.22 2.27 1.30 o 7 5 0 91.53 86.63 3.22 o 8 5 0 5.91 6.26 1.65 o 9 5 0 179.70 201.34 7.44 o 10 5 0 57.12 61.69 3.80 o 11 5 0 53.65 53.27 4.67 o 12 5 0 8.96 6.49 3.36 o 0 6 0 13.68 8.90 2.80 o 1 6 0 90.35 85.64 3.40 o 2 6 0 165.58 162.25 4.90 o 3 6 0 125.42 131.27 13.78 o 4 6 0 42.98 38.80 2.42 o 5 6 0 17.75 16.55 2.18 o 6 6 0 0.07 -0.87 1.64 o 7 6 0 0.01 0.34 1.78 o 8 6 0 132.36 131.02 9.91 o 9 6 0 54.97 57.31 3.81 o 10 6 0 47.60 38.68 3.78 o 1 7 0 0.31 -0.76 1.99 o 2 7 0 3.81 1.75 2.07 o 3 7 0 12.78 10.24 2.29 o 4 7 0 0.48 1.04 2.04 o 5 7 0 7.96 4.27 2.26 o 6 7 0 1.53 0.61 2.17 o 7 7 0 0.61 -0.46 2.39 o 8 7 0 24.34 27.62 3.92 o 0 8 0 468.88 427.96 13.36 o 1 8 0 81.77 80.41 5.55 o 2 8 0 10.91 13.17 3.16 o 3 8 0 33.06 31.58 3.08 o 4 8 0 20.72 18.37 2.82 o 5 8 0 37.41 37.24 8.35 o -15 1 1 8.32 8.92 2.55 o -14 1 1 103.67 115.16 5.46 o -13 1 1 36.16 25.16 2.21 o -12 1 1 191.07 184.23 4.05 o -11 1 1 432.52 390.02 6.24 o -10 1 1 254.01 244.21 4.43 o -9 1 1 18.26 17.48 1.35 o -8 1 1 94.36 92.10 2.40 o -7 1 1 0.53 2.19 0.50 o -6 1 1 620.65 740.16 9.89 o -5 1 1 450.94 452.36 5.38 o -4 1 1 78.41 81.64 2.40 o -3 1 1 891.23 876.66 10.95 o -2 1 1 93.42 99.31 1.70 o -1 1 1 2700.11 2838.28 39.36 o 0 1 1 634.78 610.77 10.55 o 1 1 1 71.17 75.30 1.67 o 2 1 1 18.96 17.96 1.37 o 3 1 1 471.14 435.65 6.68 o 4 1 1 60.51 66.11 1.74 o 5 1 1 987.26 1006.29 11.50 o 6 1 1 523.06 585.04 6.22 o 7 1 1 127.44 128.00 2.04 o 8 1 1 305.18 296.38 5.32 o 9 1 1 70.14 73.09 2.23 o 10 1 1 147.21 147.67 3.43 o 11 1 1 128.59 119.16 3.24 o 12 1 1 195.20 183.70 4.53 o 13 1 1 32.65 37.80 2.58 o 14 1 1 5.94 6.49 2.43 o -15 2 1 237.64 244.50 6.31 o -14 2 1 5.83 4.61 2.29 o -13 2 1 33.85 39.07 2.49 o -12 2 1 54.27 55.54 2.39 o -11 2 1 66.26 57.06 4.33 o -10 2 1 272.44 259.86 4.56 o -9 2 1 559.93 550.44 7.94 o -8 2 1 727.15 697.07 8.35 o -7 2 1 518.60 571.26 6.19 o -6 2 1 481.19 470.44 5.15 o -5 2 1 3690.09 3709.57 44.27 o -4 2 1 39.71 40.98 1.04 o -3 2 1 5059.89 5085.30 60.45 o -2 2 1 2.76 3.38 0.53 o -1 2 1 4060.07 4117.24 48.97 o 0 2 1 55628.44 49980.24 1415.26 o 1 2 1 407.24 460.34 6.65 o 2 2 1 1975.41 1915.01 26.87 o 3 2 1 184.28 170.76 2.86 o 4 2 1 1107.87 1111.88 13.53 o 5 2 1 574.34 519.07 5.60 o 6 2 1 742.61 753.09 7.97 o 7 2 1 234.46 209.17 2.68 o 8 2 1 486.63 471.19 6.96 o 9 2 1 1519.45 1437.84 19.76 o 10 2 1 394.90 371.27 6.03 o 11 2 1 325.63 298.47 7.07 o 12 2 1 177.15 190.63 6.13 o 13 2 1 28.20 27.84 4.12 o 14 2 1 279.54 289.53 6.89 o -14 3 1 62.45 72.58 8.75 o -13 3 1 3.51 3.16 2.80 o -12 3 1 287.50 291.06 7.56 o -11 3 1 131.70 123.13 5.78 o -10 3 1 87.68 90.02 3.03 o -9 3 1 137.13 137.29 3.54 o -8 3 1 4.22 4.56 1.13 o -7 3 1 22.74 29.77 1.68 o -6 3 1 90.51 96.46 1.98 o -5 3 1 620.81 619.51 7.93 o -4 3 1 18.94 15.64 0.93 o -3 3 1 540.75 550.49 7.02 o -2 3 1 0.14 0.04 0.58 o -1 3 1 2352.70 2449.43 29.35 o 0 3 1 965.29 963.59 11.81 o 1 3 1 206.81 190.71 3.23 o 2 3 1 0.52 0.73 0.69 o 3 3 1 272.73 259.22 4.22 o 4 3 1 118.80 111.61 1.95 o 5 3 1 756.40 750.42 9.44 o 6 3 1 120.22 138.09 2.21 o 7 3 1 462.69 467.89 7.16 o 8 3 1 97.05 103.16 3.73 o 9 3 1 37.06 36.29 2.69 o 10 3 1 302.71 299.54 7.56 o 11 3 1 63.84 60.60 5.30 o 12 3 1 137.60 141.68 4.43 o 13 3 1 18.50 18.95 2.83 o 14 3 1 9.89 13.05 2.96 o -13 4 1 0.02 -2.04 3.12 o -12 4 1 0.18 0.07 2.79 o -11 4 1 11.09 9.86 2.70 o -10 4 1 63.65 61.99 3.44 o -9 4 1 101.33 109.02 4.12 o -8 4 1 30.98 29.58 1.66 o -7 4 1 68.27 67.34 3.95 o -6 4 1 75.44 75.98 2.50 o -5 4 1 86.12 89.78 3.41 o -4 4 1 82.01 88.56 2.15 o -3 4 1 39.35 44.31 1.31 o -2 4 1 208.82 211.18 3.18 o -1 4 1 0.07 -1.03 0.87 o 0 4 1 97.32 102.38 3.35 o 1 4 1 263.44 259.98 4.37 o 2 4 1 62.79 66.63 1.96 o 3 4 1 158.86 165.24 3.21 o 4 4 1 3.42 4.62 1.08 o 5 4 1 1.85 0.42 1.09 o 6 4 1 2.90 3.02 1.18 o 7 4 1 4.50 4.40 1.13 o 8 4 1 66.56 71.01 3.36 o 9 4 1 9.51 8.42 2.37 o 10 4 1 12.38 7.72 3.14 o 11 4 1 9.54 8.94 2.89 o 12 4 1 18.49 20.20 6.60 o 13 4 1 1.02 -1.07 3.39 o -12 5 1 10.61 7.30 3.36 o -11 5 1 229.83 248.30 7.30 o -10 5 1 59.34 58.91 3.68 o -9 5 1 3.28 3.48 2.33 o -8 5 1 43.11 47.92 2.17 o -7 5 1 0.52 -0.28 1.42 o -6 5 1 24.17 23.36 1.91 o -5 5 1 32.52 31.64 1.73 o -4 5 1 39.43 40.93 1.77 o -3 5 1 7.64 7.43 1.94 o -2 5 1 20.03 22.69 1.74 o -1 5 1 0.08 0.04 1.24 o 0 5 1 20.99 19.45 1.65 o 1 5 1 0.51 1.17 1.09 o 2 5 1 58.77 58.07 1.94 o 3 5 1 86.24 83.57 2.38 o 4 5 1 32.31 35.71 1.93 o 5 5 1 0.86 0.91 1.36 o 6 5 1 1.30 0.79 1.42 o 7 5 1 4.42 2.19 1.60 o 8 5 1 66.87 72.01 3.67 o 9 5 1 66.30 62.28 4.77 o 10 5 1 5.34 7.83 2.87 o 11 5 1 25.44 20.64 3.46 o 12 5 1 11.58 14.35 3.69 o -11 6 1 22.75 23.81 3.71 o -10 6 1 72.48 86.31 4.63 o -9 6 1 31.70 34.31 5.49 o -8 6 1 58.76 66.80 2.73 o -7 6 1 4.12 3.76 1.81 o -6 6 1 192.53 175.95 4.75 o -5 6 1 166.27 166.74 4.69 o -4 6 1 3.04 4.61 1.77 o -3 6 1 184.36 182.46 4.75 o -2 6 1 36.23 43.05 2.78 o -1 6 1 802.84 775.94 15.36 o 0 6 1 1650.06 1624.39 42.98 o 1 6 1 49.20 45.42 3.81 o 2 6 1 162.33 161.73 4.56 o 3 6 1 2.45 0.88 1.74 o 4 6 1 140.16 151.12 3.67 o 5 6 1 91.33 94.06 2.95 o 6 6 1 116.43 120.33 3.33 o 7 6 1 3.04 5.90 2.62 o 8 6 1 22.00 23.57 3.11 o 9 6 1 260.97 271.00 7.71 o 10 6 1 125.99 135.68 6.62 o -8 7 1 7.00 6.77 2.73 o -7 7 1 2.93 0.98 2.39 o -6 7 1 2.03 1.37 2.31 o -5 7 1 48.57 52.09 3.11 o -4 7 1 10.12 12.80 2.48 o -3 7 1 15.89 14.05 3.76 o -2 7 1 39.86 43.73 2.81 o -1 7 1 72.68 66.64 3.25 o 0 7 1 16.53 12.67 2.21 o 1 7 1 219.46 215.81 5.85 o 2 7 1 29.25 26.16 2.55 o 3 7 1 15.25 13.61 2.36 o 4 7 1 4.87 6.78 2.90 o 5 7 1 27.83 28.58 2.59 o 6 7 1 1.57 2.23 2.29 o 7 7 1 140.82 133.02 5.29 o -5 8 1 0.97 1.51 2.67 o -4 8 1 7.08 5.14 2.71 o -3 8 1 6.93 6.79 2.71 o -2 8 1 38.10 34.09 3.30 o -1 8 1 3.85 1.10 2.69 o 0 8 1 20.36 19.95 2.91 o 1 8 1 12.20 11.61 2.72 o 2 8 1 1.57 0.75 2.93 o 3 8 1 20.84 17.71 3.06 o 4 8 1 0.04 -1.04 2.77 o 5 8 1 0.09 -0.41 2.82 o -15 0 2 157.99 171.24 13.39 o -14 0 2 38.15 40.37 4.62 o -13 0 2 178.76 197.43 8.60 o -12 0 2 83.45 77.34 3.70 o -11 0 2 304.31 300.74 7.26 o -10 0 2 92.22 84.43 3.24 o -9 0 2 2739.60 2665.60 48.58 o -8 0 2 681.17 620.59 15.82 o -7 0 2 2036.85 2150.62 39.11 o -6 0 2 2907.35 2994.44 42.56 o -5 0 2 457.33 485.04 7.26 o -4 0 2 193.97 183.40 3.78 o -3 0 2 2403.94 2436.69 34.55 o -2 0 2 27.77 34.28 1.40 o -1 0 2 9549.08 10019.40 243.65 o 0 0 2 9996.25 11405.07 203.24 o 1 0 2 494.94 547.09 8.15 o 2 0 2 1461.84 1454.73 20.79 o 3 0 2 926.77 861.23 12.50 o 4 0 2 3716.27 3719.96 52.67 o 5 0 2 993.87 1049.50 15.27 o 6 0 2 969.68 922.04 17.42 o 7 0 2 274.82 249.60 9.26 o 8 0 2 3013.12 2800.67 51.06 o 9 0 2 2933.51 2719.08 49.79 o 10 0 2 459.69 409.29 12.87 o 11 0 2 1015.58 872.56 24.79 o 12 0 2 5.36 8.75 3.01 o 13 0 2 50.86 53.02 4.08 o 14 0 2 185.91 185.31 10.69 o -15 1 2 106.61 102.84 6.94 o -14 1 2 11.76 12.15 2.22 o -13 1 2 170.38 147.72 3.83 o -12 1 2 603.32 543.13 9.63 o -11 1 2 141.48 118.08 3.04 o -10 1 2 1129.19 1086.71 14.66 o -9 1 2 15.79 21.66 2.11 o -8 1 2 326.25 305.22 11.30 o -7 1 2 65.94 79.11 1.89 o -6 1 2 293.55 336.28 4.19 o -5 1 2 1968.16 2090.50 23.39 o -4 1 2 166.50 174.28 3.49 o -3 1 2 88.51 81.86 2.26 o -2 1 2 1271.87 1372.96 23.34 o -1 1 2 5313.82 5696.66 78.76 o 0 1 2 3135.16 3193.88 54.75 o 1 1 2 240.67 254.82 3.40 o 2 1 2 48.99 46.22 1.87 o 3 1 2 210.34 205.29 2.67 o 4 1 2 55.94 56.00 1.17 o 5 1 2 1566.86 1585.00 17.95 o 6 1 2 356.28 377.19 4.75 o 7 1 2 439.62 421.17 6.26 o 8 1 2 153.71 153.17 3.50 o 9 1 2 100.50 104.18 3.14 o 10 1 2 118.84 109.51 3.05 o 11 1 2 0.91 -1.49 1.71 o 12 1 2 411.21 380.00 6.60 o 13 1 2 13.39 10.83 2.35 o 14 1 2 28.37 28.25 2.87 o -15 2 2 4.03 2.46 3.08 o -14 2 2 0.30 0.31 2.60 o -13 2 2 33.42 32.00 2.31 o -12 2 2 86.73 87.00 2.72 o -11 2 2 63.55 68.93 3.69 o -10 2 2 190.51 188.94 3.70 o -9 2 2 321.31 314.94 5.03 o -8 2 2 71.56 72.46 1.43 o -7 2 2 5.01 4.61 0.78 o -6 2 2 0.22 0.59 1.06 o -5 2 2 0.01 -0.18 0.75 o -4 2 2 117.68 129.92 2.47 o -3 2 2 503.02 511.67 7.54 o -2 2 2 2445.16 2473.32 34.45 o -1 2 2 1718.01 1751.73 24.51 o 0 2 2 1489.14 1473.78 26.90 o 1 2 2 2672.64 2688.44 45.54 o 2 2 2 257.43 255.07 4.96 o 3 2 2 85.32 79.12 1.52 o 4 2 2 79.29 87.60 1.52 o 5 2 2 254.32 258.29 3.09 o 6 2 2 134.75 134.39 1.96 o 7 2 2 46.15 46.41 1.75 o 8 2 2 80.32 89.64 2.45 o 9 2 2 0.25 -2.08 1.38 o 10 2 2 1.62 -0.12 1.63 o 11 2 2 39.24 38.50 2.60 o 12 2 2 5.14 6.58 3.45 o 13 2 2 1.80 -0.18 2.55 o 14 2 2 2.71 0.84 2.90 o -14 3 2 47.59 43.88 5.42 o -13 3 2 256.05 243.54 17.02 o -12 3 2 109.92 104.00 4.47 o -11 3 2 215.74 216.46 5.00 o -10 3 2 574.19 572.57 9.61 o -9 3 2 1.94 1.52 1.46 o -8 3 2 0.02 -0.86 0.84 o -7 3 2 20.21 18.57 1.72 o -6 3 2 339.20 347.44 4.84 o -5 3 2 229.94 229.86 3.52 o -4 3 2 10.44 14.22 0.87 o -3 3 2 16.70 15.51 0.85 o -2 3 2 57.08 52.31 1.48 o -1 3 2 138.84 146.49 2.27 o 0 3 2 29.68 25.01 0.85 o 1 3 2 114.63 126.76 2.47 o 2 3 2 18.30 19.76 2.22 o 3 3 2 0.04 0.10 0.81 o 4 3 2 226.05 215.37 3.15 o 5 3 2 294.97 295.11 3.79 o 6 3 2 185.53 199.79 3.25 o 7 3 2 15.06 15.40 1.85 o 8 3 2 61.79 61.83 3.33 o 9 3 2 144.31 150.10 11.16 o 10 3 2 23.17 26.36 3.72 o 11 3 2 12.91 15.11 2.94 o 12 3 2 125.37 123.83 4.87 o 13 3 2 14.17 15.36 2.85 o -14 4 2 21.42 17.38 3.78 o -13 4 2 16.40 16.40 3.34 o -12 4 2 7.50 10.91 2.99 o -11 4 2 437.01 425.28 15.38 o -10 4 2 7.60 9.00 2.39 o -9 4 2 303.35 298.26 5.56 o -8 4 2 454.53 454.92 10.71 o -7 4 2 773.74 766.67 11.38 o -6 4 2 661.56 646.46 8.48 o -5 4 2 92.39 87.27 2.03 o -4 4 2 26.24 23.74 1.56 o -3 4 2 953.75 924.72 11.59 o -2 4 2 369.70 382.80 5.19 o -1 4 2 421.02 423.19 5.97 o 0 4 2 3622.46 3785.78 52.02 o 1 4 2 395.34 387.38 9.46 o 2 4 2 1.42 -0.96 0.95 o 3 4 2 133.84 131.06 2.83 o 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