#------------------------------------------------------------------------------ #$Date: 2011-09-28 14:24:46 +0000 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://cod.ibt.lt/cod/hkl/2/01/38/2013845.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_2013845_Fobs loop_ _publ_author_name 'Zachara, Janusz' 'Madura, Izabela' 'W\/lostowski, Marek' _publ_section_title ; Hydrogen-bonding patterns in two structural isomers of 3,6-bis(2-chlorophenyl)-1,4-dihydro-1,2,4,5-tetrazine ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o57 _journal_page_last o59 _journal_volume 60 _journal_year 2004 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 121.664 _cell_angle_gamma 90.000 _cell_length_a 16.0020 _cell_length_b 9.4123 _cell_length_c 10.5752 _exptl_crystal_F_000 624.00 _reflns_d_resolution_high 0.8398 _[local]_cod_data_source_file sk1670Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 3mwa in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 214.53 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 6319.92 6160.99 85.58 o 4 0 0 3218.49 3383.13 32.75 o 6 0 0 88.96 162.94 6.07 o 8 0 0 351.00 376.91 6.45 o 10 0 0 1404.40 1354.09 17.43 o 12 0 0 32.86 40.16 4.49 o 14 0 0 76.40 85.63 5.62 o 16 0 0 35.51 34.38 5.43 o 1 1 0 3884.56 4257.33 24.59 o 3 1 0 5326.38 5357.30 37.66 o 5 1 0 558.62 583.64 7.76 o 7 1 0 3735.69 4394.58 45.75 o 9 1 0 935.34 1001.07 14.68 o 11 1 0 25.91 33.18 4.14 o 13 1 0 344.30 305.58 8.17 o 15 1 0 12.48 10.41 7.77 o 0 2 0 14135.21 13702.65 127.75 o 2 2 0 9372.19 9178.91 50.88 o 4 2 0 1660.26 1824.83 19.25 o 6 2 0 12866.85 13280.63 85.84 o 8 2 0 25.55 29.21 3.12 o 10 2 0 186.75 159.12 5.42 o 12 2 0 892.42 894.90 28.82 o 14 2 0 0.01 5.69 4.02 o 1 3 0 6772.70 6996.47 50.04 o 3 3 0 13.34 14.09 2.39 o 5 3 0 7.77 6.88 2.53 o 7 3 0 809.66 885.18 12.32 o 9 3 0 796.78 806.20 20.40 o 11 3 0 13.68 19.09 4.08 o 13 3 0 148.22 124.83 6.24 o 15 3 0 3.38 0.75 4.74 o 0 4 0 16524.79 16982.21 177.20 o 2 4 0 235.35 280.76 5.12 o 4 4 0 2658.88 2857.46 33.74 o 6 4 0 913.55 846.28 11.44 o 8 4 0 1699.24 1661.49 20.59 o 10 4 0 1.79 -1.76 3.61 o 12 4 0 6.50 1.14 3.59 o 14 4 0 0.00 6.61 4.49 o 1 5 0 2133.54 2229.71 26.48 o 3 5 0 12.56 17.72 2.80 o 5 5 0 186.74 194.92 5.28 o 7 5 0 459.15 468.90 8.28 o 9 5 0 4.65 4.56 3.74 o 11 5 0 3.58 0.71 3.74 o 13 5 0 3.61 -0.89 4.28 o 0 6 0 492.72 420.39 9.05 o 2 6 0 711.07 667.05 13.02 o 4 6 0 234.44 236.24 6.55 o 6 6 0 1158.46 1117.21 27.42 o 8 6 0 36.06 35.18 4.48 o 10 6 0 104.07 88.48 5.60 o 12 6 0 61.80 80.09 6.12 o 1 7 0 300.14 292.41 6.89 o 3 7 0 9.63 10.10 3.23 o 5 7 0 35.15 28.83 3.99 o 7 7 0 654.28 651.09 21.41 o 9 7 0 258.67 257.55 8.20 o 11 7 0 1.40 5.32 4.53 o 0 8 0 1779.70 1713.34 22.70 o 2 8 0 248.10 241.93 6.94 o 4 8 0 291.13 291.34 7.75 o 6 8 0 214.98 219.65 7.24 o 8 8 0 64.81 67.14 5.43 o 10 8 0 40.79 39.33 5.43 o 1 9 0 170.67 178.21 7.01 o 3 9 0 114.92 106.27 6.17 o 5 9 0 55.37 58.08 5.29 o 7 9 0 14.01 12.08 4.46 o 9 9 0 21.34 29.08 17.21 o 0 10 0 711.89 757.90 13.46 o 2 10 0 281.33 259.50 8.49 o 4 10 0 27.24 33.56 4.87 o 6 10 0 309.95 293.16 9.61 o 1 11 0 22.49 20.30 5.11 o 3 11 0 2.64 1.70 4.68 o -15 1 1 63.85 69.77 5.38 o -13 1 1 217.43 170.53 11.12 o -11 1 1 122.11 142.03 5.23 o -9 1 1 695.18 638.14 12.15 o -7 1 1 589.57 665.56 10.44 o -5 1 1 2384.23 2160.74 23.21 o -3 1 1 8166.47 7965.26 73.96 o -1 1 1 2750.83 2795.88 21.25 o 1 1 1 383.44 365.98 5.66 o 3 1 1 9278.13 9145.33 70.86 o 5 1 1 743.44 706.80 9.25 o 7 1 1 283.42 245.19 5.44 o 9 1 1 209.82 232.78 8.36 o 11 1 1 57.25 79.78 5.29 o 13 1 1 18.71 16.96 4.43 o 15 1 1 15.20 25.17 5.24 o -16 2 1 0.00 2.64 4.08 o -14 2 1 1.47 -0.98 4.08 o -12 2 1 5.16 14.23 4.74 o -10 2 1 177.18 200.21 5.63 o -8 2 1 101.73 89.44 7.00 o -6 2 1 728.60 821.29 10.46 o -4 2 1 20.54 25.48 2.59 o -2 2 1 7365.14 7777.83 71.46 o 0 2 1 1317.93 1351.27 11.19 o 2 2 1 1981.39 2041.82 21.70 o 4 2 1 43.41 49.48 3.75 o 6 2 1 576.93 652.54 9.53 o 8 2 1 559.77 567.61 9.13 o 10 2 1 326.48 294.82 9.13 o 12 2 1 187.96 200.05 13.14 o 14 2 1 36.63 48.98 8.35 o -15 3 1 48.07 66.50 5.70 o -13 3 1 10.38 16.89 4.15 o -11 3 1 27.67 17.32 3.99 o -9 3 1 1061.51 1117.23 19.11 o -7 3 1 179.81 194.47 4.72 o -5 3 1 499.73 403.21 10.04 o -3 3 1 10507.65 10304.51 81.90 o -1 3 1 3891.56 3797.31 59.62 o 1 3 1 8026.95 8300.48 57.14 o 3 3 1 1088.69 960.77 11.77 o 5 3 1 158.21 115.37 3.93 o 7 3 1 1403.72 1433.23 17.41 o 9 3 1 1665.17 1680.61 33.68 o 11 3 1 22.38 6.60 4.10 o 13 3 1 51.86 44.56 10.11 o -14 4 1 4.08 2.60 4.36 o -12 4 1 197.57 202.81 7.00 o -10 4 1 647.60 621.60 31.98 o -8 4 1 390.98 390.02 7.28 o -6 4 1 511.34 556.18 8.45 o -4 4 1 1211.40 1307.25 16.01 o -2 4 1 6.37 2.89 2.42 o 0 4 1 743.43 741.32 6.89 o 2 4 1 2507.15 2717.40 56.93 o 4 4 1 443.05 499.17 7.92 o 6 4 1 80.62 104.38 4.27 o 8 4 1 3.66 2.16 3.40 o 10 4 1 3.84 8.67 3.65 o 12 4 1 110.11 104.67 6.11 o 14 4 1 64.97 71.12 6.34 o -15 5 1 12.19 10.74 4.97 o -13 5 1 59.72 48.84 5.11 o -11 5 1 1368.50 1380.69 46.56 o -9 5 1 2173.56 2201.61 26.14 o -7 5 1 1141.71 1194.75 32.65 o -5 5 1 2145.86 2006.97 23.45 o -3 5 1 2448.94 2447.64 48.93 o -1 5 1 398.61 450.29 8.63 o 1 5 1 1922.71 2095.34 23.57 o 3 5 1 6794.15 6592.33 69.41 o 5 5 1 13.60 6.35 2.95 o 7 5 1 145.81 138.34 5.55 o 9 5 1 20.93 15.60 4.01 o 11 5 1 10.69 22.58 6.30 o 13 5 1 33.29 44.46 5.48 o -14 6 1 1.78 0.96 4.28 o -12 6 1 106.36 124.12 6.73 o -10 6 1 353.36 368.91 9.01 o -8 6 1 84.78 88.06 5.03 o -6 6 1 530.04 551.46 9.00 o -4 6 1 703.25 787.19 11.27 o -2 6 1 11.68 10.49 3.07 o 0 6 1 314.68 276.69 4.23 o 2 6 1 494.59 488.82 8.21 o 4 6 1 0.43 -3.01 3.01 o 6 6 1 34.13 43.06 4.19 o 8 6 1 6.18 9.91 3.86 o 10 6 1 1.52 -3.14 4.13 o 12 6 1 10.02 6.40 4.61 o -13 7 1 10.51 20.03 12.18 o -11 7 1 9.72 4.22 4.32 o -9 7 1 145.39 155.93 6.47 o -7 7 1 0.37 -1.01 3.52 o -5 7 1 161.16 138.66 7.45 o -3 7 1 1322.55 1267.97 22.95 o -1 7 1 577.62 561.63 9.56 o 1 7 1 1340.78 1369.07 51.98 o 3 7 1 672.04 637.01 10.43 o 5 7 1 19.97 6.81 3.62 o 7 7 1 754.64 746.30 12.65 o 9 7 1 734.38 749.42 13.01 o 11 7 1 0.00 0.32 4.45 o -12 8 1 0.10 -3.53 4.95 o -10 8 1 104.82 107.44 17.29 o -8 8 1 11.40 13.06 4.31 o -6 8 1 90.03 91.65 6.01 o -4 8 1 0.15 0.67 3.46 o -2 8 1 68.65 77.90 4.93 o 0 8 1 2.25 3.11 2.62 o 2 8 1 268.09 249.84 7.24 o 4 8 1 47.79 46.75 5.75 o 6 8 1 0.80 3.57 3.91 o 8 8 1 6.20 8.82 4.33 o 10 8 1 3.77 2.29 4.98 o -9 9 1 62.58 63.15 5.93 o -7 9 1 25.17 30.14 4.88 o -5 9 1 544.12 535.35 10.80 o -3 9 1 1247.43 1309.12 18.50 o -1 9 1 262.70 274.66 8.07 o 1 9 1 7.05 11.25 4.16 o 3 9 1 242.37 256.99 15.14 o 5 9 1 63.08 46.30 5.29 o 7 9 1 11.97 17.51 5.61 o -8 10 1 1.93 -0.55 4.61 o -6 10 1 18.24 11.18 7.82 o -4 10 1 0.28 1.68 4.30 o -2 10 1 21.31 30.39 5.06 o 0 10 1 33.95 30.64 3.52 o 2 10 1 38.54 34.25 5.06 o 4 10 1 25.82 32.78 4.98 o 6 10 1 9.73 14.77 4.80 o -3 11 1 32.60 44.49 5.81 o -1 11 1 0.29 -1.56 4.70 o 1 11 1 179.87 193.59 15.14 o -16 0 2 0.13 3.84 4.23 o -14 0 2 386.84 398.02 9.07 o -12 0 2 352.19 354.63 10.30 o -10 0 2 7.73 15.94 3.08 o -8 0 2 14029.42 14365.05 91.25 o -6 0 2 8768.76 8853.08 60.37 o -4 0 2 53.20 46.72 2.71 o 0 0 2 353.83 300.65 3.39 o 2 0 2 784.07 686.12 8.83 o 4 0 2 2879.07 2945.62 31.45 o 6 0 2 1337.74 1218.67 18.67 o 8 0 2 517.00 417.29 7.77 o 10 0 2 376.08 340.18 11.47 o 12 0 2 18.46 36.83 5.67 o 14 0 2 5.49 12.51 5.26 o -17 1 2 2.63 10.32 4.84 o -15 1 2 303.78 260.18 7.94 o -13 1 2 77.62 66.91 4.76 o -11 1 2 166.84 177.33 8.97 o -9 1 2 69.92 99.77 7.40 o -7 1 2 1.03 3.49 2.52 o -5 1 2 76.21 51.31 2.73 o -3 1 2 4056.66 3880.43 32.12 o -1 1 2 14078.20 13974.57 182.51 o 1 1 2 643.14 542.93 12.64 o 3 1 2 39.60 42.60 3.38 o 5 1 2 1332.68 1413.98 37.62 o 7 1 2 52.33 41.50 3.57 o 9 1 2 810.08 815.34 19.82 o 11 1 2 5.82 3.14 4.02 o 13 1 2 10.03 8.33 5.29 o -16 2 2 14.24 13.16 4.47 o -14 2 2 4.90 -3.90 3.91 o -12 2 2 358.64 335.83 7.70 o -10 2 2 55.34 56.56 4.50 o -8 2 2 5.95 2.77 2.55 o -6 2 2 3226.00 3088.71 34.00 o -4 2 2 29.69 20.05 2.52 o -2 2 2 46023.17 46562.75 394.25 o 0 2 2 15059.69 15189.13 68.64 o 2 2 2 1667.69 1979.42 20.68 o 4 2 2 1594.14 1696.52 19.80 o 6 2 2 485.78 499.75 12.57 o 8 2 2 85.57 106.67 5.16 o 10 2 2 140.15 127.92 7.96 o 12 2 2 43.58 58.30 5.11 o 14 2 2 2.70 -2.89 4.61 o -17 3 2 13.05 6.33 5.00 o -15 3 2 53.70 41.26 5.32 o -13 3 2 75.88 57.52 7.40 o -11 3 2 316.94 299.37 7.15 o -9 3 2 407.55 408.47 7.85 o -7 3 2 0.07 0.03 2.43 o -5 3 2 8.49 9.63 2.46 o -3 3 2 1194.98 1328.70 28.62 o -1 3 2 35.25 26.31 2.60 o 1 3 2 483.65 433.66 6.34 o 3 3 2 109.92 146.37 7.21 o 5 3 2 854.17 938.45 12.70 o 7 3 2 163.32 148.29 13.17 o 9 3 2 914.43 892.82 13.63 o 11 3 2 28.90 23.96 4.72 o 13 3 2 11.54 6.82 4.78 o -16 4 2 16.77 5.83 4.45 o -14 4 2 274.29 297.05 10.22 o -12 4 2 621.04 612.53 10.92 o -10 4 2 191.02 202.42 6.15 o -8 4 2 667.19 622.67 14.91 o -6 4 2 3754.98 3872.53 41.48 o -4 4 2 452.03 547.09 7.87 o -2 4 2 7.91 0.85 2.31 o 0 4 2 4602.91 4452.00 34.72 o 2 4 2 1892.85 1867.10 21.84 o 4 4 2 2936.20 3038.62 35.50 o 6 4 2 583.37 590.90 9.36 o 8 4 2 33.72 20.72 4.12 o 10 4 2 14.55 11.23 3.96 o 12 4 2 61.42 109.39 6.40 o -15 5 2 14.99 8.41 5.32 o -13 5 2 3.10 1.36 4.27 o -11 5 2 230.44 227.74 7.32 o -9 5 2 314.47 300.63 7.23 o -7 5 2 314.33 317.31 6.60 o -5 5 2 11.55 16.21 5.05 o -3 5 2 685.69 667.80 9.38 o -1 5 2 194.39 205.78 8.09 o 1 5 2 320.46 320.87 6.02 o 3 5 2 508.16 511.85 8.37 o 5 5 2 463.43 483.16 8.38 o 7 5 2 0.10 1.99 3.57 o 9 5 2 159.70 170.33 9.47 o 11 5 2 0.00 -0.55 4.21 o -14 6 2 13.82 17.48 4.54 o -12 6 2 73.94 76.23 6.57 o -10 6 2 285.10 301.40 7.96 o -8 6 2 627.16 576.02 9.71 o -6 6 2 1292.50 1336.60 17.08 o -4 6 2 681.35 696.71 10.40 o -2 6 2 2102.36 2154.02 24.62 o 0 6 2 1506.23 1439.21 14.29 o 2 6 2 207.98 240.07 8.01 o 4 6 2 68.72 61.95 8.25 o 6 6 2 2035.80 1916.28 33.21 o 8 6 2 234.90 236.64 8.05 o 10 6 2 211.90 206.94 15.62 o -13 7 2 0.05 -3.21 4.54 o -11 7 2 26.39 11.55 4.55 o -9 7 2 9.48 18.00 4.04 o -7 7 2 42.71 39.32 4.31 o -5 7 2 124.35 114.32 9.42 o -3 7 2 82.11 82.90 11.41 o -1 7 2 702.20 734.76 19.63 o 1 7 2 1527.08 1484.71 51.97 o 3 7 2 254.85 243.89 22.06 o 5 7 2 206.13 215.48 6.98 o 7 7 2 62.01 69.07 8.43 o 9 7 2 17.33 19.53 5.06 o -12 8 2 285.80 319.39 9.88 o -10 8 2 1.07 3.17 4.06 o -8 8 2 70.56 49.68 5.00 o -6 8 2 839.02 853.94 23.52 o -4 8 2 30.76 22.91 3.99 o -2 8 2 542.42 570.91 10.03 o 0 8 2 1159.20 1156.11 11.54 o 2 8 2 410.74 359.05 19.91 o 4 8 2 865.47 831.30 19.71 o 6 8 2 42.52 34.02 6.97 o 8 8 2 71.42 52.08 9.15 o -9 9 2 10.08 12.93 4.52 o -7 9 2 4.52 1.68 4.08 o -5 9 2 84.63 75.33 7.48 o -3 9 2 116.24 107.83 6.06 o -1 9 2 10.74 11.50 4.10 o 1 9 2 190.66 200.73 7.47 o 3 9 2 125.25 108.95 6.30 o 5 9 2 344.81 343.22 19.83 o 7 9 2 83.00 83.63 6.48 o -8 10 2 287.67 315.13 16.63 o -6 10 2 168.08 175.27 7.71 o -4 10 2 68.29 57.45 5.80 o -2 10 2 319.13 302.12 10.48 o 0 10 2 182.89 192.75 5.53 o 2 10 2 93.15 83.90 9.07 o 4 10 2 1.17 3.34 9.04 o -3 11 2 162.98 143.93 7.92 o -1 11 2 1.31 -3.40 4.98 o -17 1 3 31.47 45.18 5.37 o -15 1 3 268.87 289.13 7.90 o -13 1 3 83.53 68.66 4.74 o -11 1 3 228.75 228.87 5.83 o -9 1 3 1523.44 1557.56 18.06 o -7 1 3 633.02 764.65 11.46 o -5 1 3 13837.71 13376.86 73.07 o -3 1 3 24239.58 23901.50 91.64 o -1 1 3 1037.62 998.47 14.74 o 1 1 3 2840.92 2682.24 27.98 o 3 1 3 1641.19 1598.74 19.22 o 5 1 3 649.90 653.57 9.36 o 7 1 3 1113.84 1025.62 14.47 o 9 1 3 441.67 520.05 9.82 o 11 1 3 2.17 6.65 4.10 o 13 1 3 39.49 40.29 5.76 o -16 2 3 32.20 36.56 4.88 o -14 2 3 21.25 33.01 6.86 o -12 2 3 10.97 11.95 3.61 o -10 2 3 541.40 564.33 14.43 o -8 2 3 60.57 47.38 3.04 o -6 2 3 21.92 17.08 2.46 o -4 2 3 446.62 481.45 6.72 o -2 2 3 5807.85 5689.42 47.42 o 0 2 3 3086.17 3198.19 56.31 o 2 2 3 79.17 94.64 3.59 o 4 2 3 335.54 348.16 7.61 o 6 2 3 110.06 113.58 12.48 o 8 2 3 61.60 59.50 11.71 o 10 2 3 86.68 89.13 5.72 o 12 2 3 0.13 -3.18 4.42 o -17 3 3 11.16 13.52 6.07 o -15 3 3 40.66 29.38 4.72 o -13 3 3 0.06 2.79 3.66 o -11 3 3 1901.95 1810.21 21.93 o -9 3 3 3661.79 3627.79 37.87 o -7 3 3 853.30 875.48 16.28 o -5 3 3 258.40 212.10 4.46 o -3 3 3 397.60 361.64 5.81 o -1 3 3 459.70 514.29 8.74 o 1 3 3 7474.82 7882.42 98.95 o 3 3 3 2698.31 2643.62 30.43 o 5 3 3 762.75 832.49 11.81 o 7 3 3 172.67 162.15 5.93 o 9 3 3 2.43 -2.73 3.84 o 11 3 3 3.20 7.70 4.57 o -16 4 3 20.46 19.80 4.72 o -14 4 3 280.40 270.42 9.02 o -12 4 3 677.07 669.42 11.54 o -10 4 3 1.63 -2.42 3.20 o -8 4 3 101.72 119.65 4.50 o -6 4 3 13.82 2.78 2.60 o -4 4 3 368.17 446.66 12.83 o -2 4 3 1267.12 1266.41 16.17 o 0 4 3 107.76 123.02 3.34 o 2 4 3 124.34 120.35 5.16 o 4 4 3 570.87 606.07 9.75 o 6 4 3 12.88 13.05 3.82 o 8 4 3 184.07 176.44 14.39 o 10 4 3 55.22 48.83 5.23 o 12 4 3 17.39 20.14 5.47 o -15 5 3 83.02 104.28 6.62 o -13 5 3 19.05 26.59 5.56 o -11 5 3 56.86 54.33 4.74 o -9 5 3 144.46 138.38 5.36 o -7 5 3 1105.21 1279.97 16.73 o -5 5 3 2259.28 2026.54 22.86 o -3 5 3 1417.45 1380.76 18.22 o -1 5 3 68.67 77.17 5.61 o 1 5 3 673.57 651.95 9.77 o 3 5 3 764.09 699.76 18.72 o 5 5 3 332.57 324.68 7.73 o 7 5 3 67.31 65.75 6.04 o 9 5 3 61.57 68.12 5.71 o 11 5 3 64.00 49.25 5.89 o -14 6 3 154.70 154.88 7.20 o -12 6 3 501.61 472.50 10.26 o -10 6 3 153.01 158.60 6.19 o -8 6 3 227.20 238.56 15.75 o -6 6 3 2.71 -0.18 3.14 o -4 6 3 323.39 334.03 8.04 o -2 6 3 21.89 15.78 3.31 o 0 6 3 55.49 55.73 2.89 o 2 6 3 14.40 14.49 3.51 o 4 6 3 219.80 208.15 6.53 o 6 6 3 145.96 152.84 10.70 o 8 6 3 2.42 0.24 4.21 o 10 6 3 0.28 1.45 4.78 o -13 7 3 10.24 4.96 5.35 o -11 7 3 214.87 217.43 7.46 o -9 7 3 441.33 485.00 27.44 o -7 7 3 372.76 348.92 9.69 o -5 7 3 837.78 814.62 28.45 o -3 7 3 1095.33 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