#------------------------------------------------------------------------------ #$Date: 2013-10-24 17:51:33 +0300 (Thu, 24 Oct 2013) $ #$Revision: 89414 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/91/2019127.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_2019127_Fobs loop_ _publ_author_name 'Smith, Graham' 'Lynch, Daniel E.' _publ_section_title ; Molecular cocrystals of 5-(4-bromophenyl)-1,3,4-thiadiazol-2-amine: hydrogen bonding in the structures of the 1:1 adduct with 2-(naphthalen-2-yloxy)acetic acid and the salt with 3,5-dinitrobenzoic acid ; _journal_coeditor_code FG3301 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1034 _journal_page_last 1038 _journal_volume 69 _journal_year 2013 _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 91.444 _cell_angle_gamma 90.000 _cell_length_a 7.5815 _cell_length_b 7.6164 _cell_length_c 29.8450 _exptl_crystal_F_000 936.00 _reflns_d_resolution_high 0.8108 _[local]_cod_data_source_file fg3301IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' gs13gs3 TZDNBA35 (II)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 390.89 _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 1884.68 1925.48 59.77 o 3 0 0 11912.79 11409.70 252.84 o 4 0 0 7162.43 7296.24 190.92 o 5 0 0 4401.82 4620.56 153.54 o 6 0 0 1699.16 1652.21 67.92 o 7 0 0 61.70 43.45 30.20 o 8 0 0 73.98 91.80 21.69 o 9 0 0 842.26 846.70 96.11 o 1 1 0 1319.89 1382.94 31.68 o 2 1 0 7260.11 7180.74 79.48 o 3 1 0 3335.89 3257.38 70.75 o 4 1 0 4476.15 4443.70 80.43 o 5 1 0 656.46 625.22 29.35 o 6 1 0 53.89 29.99 17.69 o 7 1 0 662.54 676.22 33.40 o 8 1 0 269.16 274.46 29.39 o 9 1 0 317.89 373.02 35.18 o 0 2 0 4299.59 3957.23 50.94 o 1 2 0 6597.62 6560.80 74.92 o 2 2 0 261.79 241.04 13.88 o 3 2 0 6530.92 6189.28 124.44 o 4 2 0 1845.31 1761.03 39.41 o 5 2 0 4525.68 4533.66 107.99 o 6 2 0 488.33 508.70 24.62 o 7 2 0 579.41 621.30 56.34 o 8 2 0 1210.61 1167.67 186.52 o 9 2 0 107.73 46.43 32.24 o 1 3 0 641.38 554.64 11.13 o 2 3 0 6099.11 6004.55 90.56 o 3 3 0 1292.85 1386.86 50.57 o 4 3 0 6553.21 6531.31 132.66 o 5 3 0 1379.44 1368.73 56.90 o 6 3 0 46.64 71.98 31.00 o 7 3 0 2011.13 1986.52 77.29 o 8 3 0 454.59 429.15 67.85 o 0 4 0 10264.90 9735.29 190.45 o 1 4 0 199.92 177.77 9.89 o 2 4 0 5310.71 5385.75 171.48 o 3 4 0 2328.11 2197.05 53.08 o 4 4 0 523.82 540.31 38.22 o 5 4 0 13.88 19.93 12.87 o 6 4 0 616.68 640.82 71.79 o 7 4 0 32.28 24.94 17.89 o 8 4 0 332.58 402.41 62.60 o 1 5 0 2012.78 1992.72 35.57 o 2 5 0 327.88 249.49 50.10 o 3 5 0 535.90 501.39 23.92 o 4 5 0 753.60 776.36 33.80 o 5 5 0 1940.21 1854.86 77.56 o 6 5 0 498.46 514.96 42.72 o 7 5 0 415.52 396.67 40.34 o 0 6 0 190.69 201.53 21.05 o 1 6 0 420.99 416.46 26.18 o 2 6 0 24.58 13.47 25.29 o 3 6 0 1869.94 1898.63 76.02 o 4 6 0 51.93 37.08 16.52 o 5 6 0 462.22 480.32 43.33 o 6 6 0 367.22 365.74 39.56 o 7 6 0 0.52 18.08 17.99 o 1 7 0 165.03 201.96 21.85 o 2 7 0 108.76 125.84 36.41 o 3 7 0 4.20 -12.95 24.28 o 4 7 0 195.14 217.71 30.39 o 5 7 0 391.13 417.89 42.24 o 6 7 0 28.56 53.78 30.79 o 0 8 0 372.39 346.50 55.71 o 1 8 0 592.09 593.70 71.20 o 2 8 0 119.68 102.34 21.85 o 3 8 0 439.34 452.67 42.85 o 4 8 0 3.30 -16.00 19.48 o 1 9 0 384.77 360.12 61.33 o 2 9 0 1.89 87.90 42.45 o -9 1 1 4.53 21.73 17.08 o -8 1 1 17.96 2.73 18.15 o -7 1 1 777.16 771.31 44.91 o -6 1 1 56.63 56.72 9.62 o -5 1 1 14.73 22.63 9.73 o -4 1 1 373.96 383.84 20.30 o -3 1 1 293.00 335.16 16.29 o -2 1 1 120.65 120.76 6.18 o -1 1 1 491.76 482.38 16.89 o 1 1 1 1568.93 1605.02 51.08 o 2 1 1 1385.57 1369.41 23.78 o 3 1 1 2748.88 2848.22 64.32 o 4 1 1 2.08 6.98 6.98 o 5 1 1 224.98 211.33 22.82 o 6 1 1 796.55 785.91 36.95 o 7 1 1 418.29 409.37 26.99 o 8 1 1 5.37 36.06 23.07 o 9 1 1 0.04 -5.05 17.66 o -9 2 1 89.10 72.49 19.98 o -8 2 1 120.58 107.36 26.24 o -7 2 1 5.19 -5.79 15.91 o -6 2 1 13.79 10.15 8.50 o -5 2 1 192.50 197.62 14.18 o -4 2 1 32.94 21.03 4.37 o -3 2 1 478.93 396.35 10.81 o -2 2 1 105.64 143.19 10.33 o -1 2 1 1303.15 1285.76 75.55 o 0 2 1 7186.81 7043.16 73.05 o 1 2 1 443.11 458.46 15.00 o 2 2 1 1552.59 1721.18 63.50 o 3 2 1 1250.10 1279.89 50.10 o 4 2 1 3658.91 3532.20 164.90 o 5 2 1 829.67 852.00 39.63 o 6 2 1 684.59 685.72 37.44 o 7 2 1 280.82 270.98 25.68 o 8 2 1 5.70 8.38 15.77 o 9 2 1 391.22 326.71 43.02 o -8 3 1 954.89 951.97 91.37 o -7 3 1 34.60 14.95 14.09 o -6 3 1 406.77 365.55 31.10 o -5 3 1 2375.22 2295.57 102.17 o -4 3 1 976.24 969.46 62.66 o -3 3 1 20.81 32.99 18.07 o -2 3 1 4.87 33.29 8.02 o -1 3 1 6671.88 6652.96 69.35 o 0 3 1 2233.24 2261.01 24.22 o 1 3 1 287.22 276.48 10.58 o 2 3 1 323.84 339.05 18.92 o 3 3 1 764.23 787.20 38.60 o 4 3 1 7.68 7.44 5.20 o 5 3 1 1292.53 1236.27 54.53 o 6 3 1 11.59 3.59 15.36 o 7 3 1 37.96 41.07 21.01 o 8 3 1 3.93 20.06 31.40 o -8 4 1 205.04 216.10 57.52 o -7 4 1 109.68 81.19 19.13 o -6 4 1 314.24 344.51 33.80 o -5 4 1 14.88 50.03 17.15 o -4 4 1 12.85 44.59 15.22 o -3 4 1 26.74 13.88 7.54 o -2 4 1 49.73 57.14 9.23 o -1 4 1 175.16 176.27 9.17 o 0 4 1 1581.74 1561.89 24.21 o 1 4 1 372.22 334.34 19.26 o 2 4 1 598.54 550.51 22.50 o 3 4 1 228.07 228.07 16.84 o 4 4 1 467.67 458.87 25.92 o 5 4 1 62.46 65.45 13.44 o 6 4 1 16.46 12.98 14.85 o 7 4 1 79.52 59.54 37.30 o 8 4 1 104.60 120.98 43.19 o -7 5 1 118.34 108.41 26.43 o -6 5 1 617.03 662.88 49.82 o -5 5 1 184.49 160.04 26.74 o -4 5 1 42.75 25.77 10.84 o -3 5 1 2.44 16.46 14.23 o -2 5 1 705.00 700.85 39.21 o -1 5 1 1129.56 1098.78 25.45 o 0 5 1 149.45 136.70 7.35 o 1 5 1 9.03 4.74 6.11 o 2 5 1 84.63 80.47 9.69 o 3 5 1 91.59 96.53 12.22 o 4 5 1 1235.64 1202.20 43.32 o 5 5 1 336.17 345.88 26.81 o 6 5 1 10.20 19.90 21.69 o 7 5 1 192.02 210.45 33.31 o -7 6 1 43.24 35.72 28.78 o -6 6 1 111.79 89.31 64.82 o -5 6 1 146.89 176.70 31.53 o -4 6 1 326.04 322.64 36.53 o -3 6 1 251.76 229.35 40.83 o -2 6 1 0.12 16.06 20.52 o -1 6 1 307.69 307.45 23.46 o 0 6 1 183.30 191.08 16.29 o 1 6 1 163.06 134.42 11.95 o 2 6 1 36.04 25.59 15.09 o 3 6 1 13.97 39.15 16.32 o 4 6 1 0.71 -20.71 15.92 o 5 6 1 105.46 125.88 26.12 o 6 6 1 46.19 14.29 56.41 o 7 6 1 84.19 57.85 23.15 o -6 7 1 45.08 109.87 24.67 o -5 7 1 30.67 27.77 31.40 o -4 7 1 13.24 9.56 15.44 o -3 7 1 46.56 31.39 26.79 o -2 7 1 0.19 -0.68 12.59 o -1 7 1 4.58 0.54 10.06 o 0 7 1 1.66 25.74 10.34 o 1 7 1 236.41 234.85 26.44 o 2 7 1 256.55 275.30 30.70 o 3 7 1 6.24 6.56 16.39 o 4 7 1 11.35 43.55 34.29 o 5 7 1 32.30 40.33 40.40 o 6 7 1 55.41 32.51 19.32 o -4 8 1 7.40 37.17 54.13 o -3 8 1 28.17 22.04 25.62 o -2 8 1 61.55 62.75 22.03 o -1 8 1 4.80 14.20 28.13 o 0 8 1 20.71 56.51 21.75 o 1 8 1 35.34 86.12 34.86 o 2 8 1 1.39 10.26 29.45 o 3 8 1 0.33 8.70 19.47 o 4 8 1 6.77 3.47 46.37 o -2 9 1 3.78 10.24 28.91 o -1 9 1 61.60 82.37 35.98 o 0 9 1 10.01 28.79 34.46 o 1 9 1 5.01 33.32 30.71 o 2 9 1 1.01 27.12 36.81 o -9 0 2 77.18 129.10 47.23 o -8 0 2 103.66 101.46 39.54 o -7 0 2 26.78 13.60 13.53 o -6 0 2 5367.72 5399.50 368.77 o -5 0 2 9312.93 9655.90 248.44 o -4 0 2 2330.17 2168.50 84.04 o -3 0 2 5510.90 5739.24 146.44 o -2 0 2 5051.54 4923.59 117.65 o 2 0 2 4193.59 4260.56 80.20 o 3 0 2 602.79 554.56 27.63 o 4 0 2 9238.73 9417.22 292.32 o 5 0 2 1443.55 1469.00 58.17 o 6 0 2 1844.82 1881.54 74.03 o 7 0 2 8592.20 8445.66 729.16 o 8 0 2 8.81 -2.55 14.99 o 9 0 2 5.81 67.47 40.76 o -9 1 2 262.70 264.40 37.47 o -8 1 2 765.98 833.86 77.88 o -7 1 2 124.88 128.76 17.56 o -6 1 2 2501.78 2439.95 66.73 o -5 1 2 4607.93 4621.24 73.31 o -4 1 2 2621.60 2644.23 62.49 o -3 1 2 6416.68 6341.55 69.53 o -2 1 2 68.99 61.39 4.28 o -1 1 2 63.28 84.83 4.82 o 1 1 2 18611.39 18598.36 560.31 o 2 1 2 4169.61 4114.01 62.46 o 3 1 2 11812.39 11495.41 128.42 o 4 1 2 28.50 19.77 7.42 o 5 1 2 151.52 156.31 15.68 o 6 1 2 5071.75 5006.81 146.60 o 7 1 2 1156.92 1188.45 78.37 o 8 1 2 762.69 766.59 46.90 o 9 1 2 17.63 12.31 18.78 o -9 2 2 106.20 119.35 22.07 o -8 2 2 277.25 271.54 51.64 o -7 2 2 923.36 944.08 68.83 o -6 2 2 239.02 222.79 21.48 o -5 2 2 3077.45 2870.74 85.67 o -4 2 2 5037.56 4540.30 140.56 o -3 2 2 4947.76 5130.78 52.98 o -2 2 2 40.28 27.98 5.92 o -1 2 2 152796.94 145744.75 1335.47 o 0 2 2 509.05 522.51 11.86 o 1 2 2 2988.90 2880.13 66.85 o 2 2 2 9925.64 9464.11 104.57 o 3 2 2 2644.26 2640.48 129.02 o 4 2 2 4267.17 3873.71 317.45 o 5 2 2 1479.63 1438.57 92.76 o 6 2 2 296.11 344.69 34.31 o 7 2 2 117.34 133.25 18.21 o 8 2 2 1437.19 1367.87 246.51 o 9 2 2 28.88 46.97 49.83 o -8 3 2 713.94 677.41 81.71 o -7 3 2 363.46 344.77 31.47 o -6 3 2 1552.83 1448.35 61.15 o -5 3 2 472.56 460.28 32.81 o -4 3 2 51.63 36.79 14.67 o -3 3 2 2891.16 2780.97 74.39 o -2 3 2 3498.14 3666.19 83.93 o -1 3 2 1612.39 1574.37 26.08 o 0 3 2 1764.19 1575.43 25.21 o 1 3 2 494.73 442.12 31.53 o 2 3 2 5890.94 5943.02 91.69 o 3 3 2 7280.65 7340.57 168.15 o 4 3 2 1080.85 928.93 69.13 o 5 3 2 214.80 208.24 23.73 o 6 3 2 141.77 168.96 22.79 o 7 3 2 411.25 357.07 40.38 o 8 3 2 183.32 180.71 41.57 o -8 4 2 49.27 62.06 33.81 o -7 4 2 488.75 490.83 41.36 o -6 4 2 1063.59 1063.67 56.64 o -5 4 2 5.21 20.75 13.02 o -4 4 2 4403.62 4398.25 145.12 o -3 4 2 181.25 204.21 16.89 o -2 4 2 3565.83 3379.48 116.35 o -1 4 2 3644.13 3501.51 54.60 o 0 4 2 588.27 514.83 12.53 o 1 4 2 1548.07 1438.07 33.47 o 2 4 2 3054.18 2918.58 58.88 o 3 4 2 167.58 200.91 16.42 o 4 4 2 1752.60 1796.75 52.99 o 5 4 2 1591.66 1645.86 54.99 o 6 4 2 281.41 290.07 30.15 o 7 4 2 1020.75 1022.06 59.59 o 8 4 2 108.40 51.44 22.90 o -7 5 2 24.20 36.02 19.01 o -6 5 2 499.27 520.77 44.42 o -5 5 2 719.59 756.69 70.61 o -4 5 2 41.68 55.13 17.58 o -3 5 2 2725.49 2554.79 145.99 o -2 5 2 21.00 20.80 9.40 o -1 5 2 140.57 119.19 20.56 o 0 5 2 2605.59 2440.16 52.42 o 1 5 2 317.32 310.79 12.14 o 2 5 2 1921.43 1786.31 59.42 o 3 5 2 1410.05 1423.39 43.38 o 4 5 2 1929.80 1956.20 56.82 o 5 5 2 242.28 271.18 23.78 o 6 5 2 465.55 513.79 43.86 o 7 5 2 4.94 20.94 22.16 o -7 6 2 295.95 356.58 40.41 o -6 6 2 7.46 6.02 17.24 o -5 6 2 11.84 -0.20 14.91 o -4 6 2 1133.57 1073.39 60.25 o -3 6 2 529.43 544.66 41.46 o -2 6 2 1409.75 1449.51 63.19 o -1 6 2 1555.24 1528.41 50.74 o 0 6 2 571.84 558.45 24.21 o 1 6 2 1308.38 1287.55 39.90 o 2 6 2 2296.80 2326.28 81.54 o 3 6 2 4.83 -14.04 13.38 o 4 6 2 11.44 -3.77 32.99 o 5 6 2 54.97 96.28 28.90 o 6 6 2 90.75 122.13 25.06 o 7 6 2 189.87 162.57 30.29 o -6 7 2 389.60 381.78 42.46 o -5 7 2 478.27 523.56 46.99 o -4 7 2 1.56 -21.77 15.27 o -3 7 2 71.23 83.74 19.95 o -2 7 2 458.00 534.17 41.57 o -1 7 2 21.42 25.52 13.72 o 0 7 2 2237.47 2327.47 55.08 o 1 7 2 21.17 32.24 17.47 o 2 7 2 79.57 55.92 17.16 o 3 7 2 354.55 409.00 38.85 o 4 7 2 514.84 557.72 58.77 o 5 7 2 553.36 497.52 46.63 o 6 7 2 75.12 58.87 46.22 o -4 8 2 289.47 321.27 39.73 o -3 8 2 25.38 20.17 33.66 o -2 8 2 187.73 226.09 30.94 o -1 8 2 9.45 32.07 21.38 o 0 8 2 22.61 37.39 19.25 o 1 8 2 46.24 53.93 28.07 o 2 8 2 477.04 477.70 41.19 o 3 8 2 217.43 222.04 31.70 o 4 8 2 77.83 56.23 29.35 o -2 9 2 126.08 158.66 45.08 o -1 9 2 5.68 -7.80 24.05 o 0 9 2 82.47 171.92 46.75 o 1 9 2 17.37 36.07 38.95 o 2 9 2 3.50 15.35 30.41 o -9 1 3 77.52 100.88 30.05 o -8 1 3 277.96 285.84 29.16 o -7 1 3 2.90 -16.85 11.82 o -6 1 3 1140.34 1092.41 33.36 o -5 1 3 20.14 23.98 6.65 o -4 1 3 98.50 105.45 9.03 o -3 1 3 257.75 274.59 10.41 o -2 1 3 2922.65 2829.73 30.00 o -1 1 3 1348.57 1388.63 22.64 o 0 1 3 942.75 879.97 32.39 o 1 1 3 411.17 436.70 22.49 o 2 1 3 863.87 859.08 26.84 o 3 1 3 3263.44 3352.15 66.11 o 4 1 3 880.95 977.21 61.77 o 5 1 3 24.59 19.43 11.90 o 6 1 3 452.08 470.42 31.86 o 7 1 3 129.16 127.72 22.21 o 8 1 3 87.31 80.30 18.47 o 9 1 3 144.44 188.73 55.65 o -9 2 3 44.17 23.75 22.11 o -8 2 3 1.18 -14.59 17.66 o -7 2 3 95.00 104.21 36.27 o -6 2 3 317.71 250.97 16.92 o -5 2 3 122.99 113.49 9.87 o -4 2 3 16.61 14.65 4.63 o -3 2 3 2443.72 2660.10 36.99 o -2 2 3 52.60 54.75 4.52 o -1 2 3 51866.10 51472.08 493.22 o 0 2 3 3223.52 3260.92 32.86 o 1 2 3 1276.75 1282.56 22.69 o 2 2 3 785.75 790.15 30.55 o 3 2 3 950.22 999.81 52.50 o 4 2 3 1113.64 1181.40 71.42 o 5 2 3 39.32 42.74 17.03 o 6 2 3 453.02 463.84 56.54 o 7 2 3 208.33 196.65 67.27 o 8 2 3 146.18 131.14 48.76 o 9 2 3 174.69 213.29 82.83 o -8 3 3 0.67 2.04 34.68 o -7 3 3 221.16 210.82 60.28 o -6 3 3 941.19 785.70 45.07 o -5 3 3 14.43 28.35 7.01 o -4 3 3 333.75 302.46 15.93 o -3 3 3 15.87 19.80 11.12 o -2 3 3 3067.90 3102.48 66.44 o -1 3 3 1056.87 1092.90 23.58 o 0 3 3 753.44 720.24 13.17 o 1 3 3 284.86 294.71 10.30 o 2 3 3 638.68 622.27 25.21 o 3 3 3 162.41 145.75 18.37 o 4 3 3 49.36 38.91 6.55 o 5 3 3 676.88 647.32 40.60 o 6 3 3 40.19 39.62 14.12 o 7 3 3 56.14 59.51 18.40 o 8 3 3 5.77 -43.71 29.73 o -8 4 3 163.42 96.09 37.40 o -7 4 3 116.32 132.71 24.65 o -6 4 3 217.87 185.82 40.16 o -5 4 3 502.71 496.26 38.25 o -4 4 3 611.21 576.23 38.67 o -3 4 3 18.58 6.15 18.48 o -2 4 3 344.64 324.18 31.23 o -1 4 3 48.83 40.50 6.38 o 0 4 3 56.38 45.63 6.04 o 1 4 3 29.89 30.87 4.90 o 2 4 3 78.67 79.80 6.17 o 3 4 3 1466.19 1437.20 43.15 o 4 4 3 698.88 678.74 32.34 o 5 4 3 789.78 829.40 38.04 o 6 4 3 112.45 115.08 18.60 o 7 4 3 3.69 2.91 14.45 o 8 4 3 178.73 177.63 32.89 o -7 5 3 93.97 116.05 24.80 o -6 5 3 396.82 301.65 33.88 o -5 5 3 301.98 309.28 32.81 o -4 5 3 2.27 2.91 16.46 o -3 5 3 0.17 8.88 9.15 o -2 5 3 818.57 644.47 73.95 o -1 5 3 198.69 226.99 19.42 o 0 5 3 1.04 -1.83 6.12 o 1 5 3 184.77 145.49 15.05 o 2 5 3 164.60 165.47 11.30 o 3 5 3 0.13 7.21 7.45 o 4 5 3 353.51 373.27 24.61 o 5 5 3 88.37 78.61 14.94 o 6 5 3 246.17 270.54 42.88 o 7 5 3 1.06 13.76 16.91 o -7 6 3 60.55 45.44 21.38 o -6 6 3 73.03 97.12 23.66 o -5 6 3 0.89 6.69 18.90 o -4 6 3 39.59 71.07 20.83 o -3 6 3 12.61 20.80 17.28 o -2 6 3 871.77 845.88 39.03 o -1 6 3 87.70 81.95 15.12 o 0 6 3 113.02 92.30 11.46 o 1 6 3 0.35 -20.88 11.91 o 2 6 3 119.98 111.87 20.17 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