#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2206328.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_2206328_Fobs loop_ _publ_author_name 'Rao, Guo-Wu' 'Hu, Wei-Xiao' _publ_section_title ; Dipropyl 3,6-bis(4-chlorophenyl)-1,2-dihydro-1,2,4,5-tetrazine-1,2-dicarboxylate ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2102 _journal_page_last o2103 _journal_volume 61 _journal_year 2005 _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 124.930 _cell_angle_gamma 90.000 _cell_length_a 25.8240 _cell_length_b 13.9620 _cell_length_c 15.8610 _exptl_crystal_F_000 1984.00 _reflns_d_resolution_high 0.8354 _[local]_cod_data_source_file ya6249Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' hu42 in C 1 2/c 1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 728.52 _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 15408.79 15151.26 51.02 o 4 0 0 6107.82 5365.42 42.55 o 6 0 0 16.92 31.10 5.74 o 8 0 0 555.41 607.02 16.60 o 10 0 0 96.37 49.03 6.99 o 12 0 0 30381.05 31314.83 183.50 o 14 0 0 3956.94 4106.48 75.53 o 16 0 0 196.50 108.19 11.38 o 18 0 0 437.84 318.28 14.88 o 20 0 0 586.94 804.46 26.09 o 22 0 0 75.70 50.64 37.19 o 24 0 0 760.41 794.28 24.93 o 1 1 0 13326.79 14006.34 260.67 o 3 1 0 14957.47 14770.75 455.13 o 5 1 0 6420.00 6391.48 92.21 o 7 1 0 13851.34 15051.56 256.57 o 9 1 0 1197.81 1138.79 22.56 o 11 1 0 16682.67 17414.70 161.94 o 13 1 0 2486.64 2181.23 38.93 o 15 1 0 348.21 435.63 27.57 o 17 1 0 497.70 460.26 17.39 o 19 1 0 2.47 43.84 22.12 o 21 1 0 248.56 246.39 17.26 o 23 1 0 2.45 22.66 26.39 o 25 1 0 74.39 98.10 12.48 o 0 2 0 3171.82 2839.67 27.31 o 2 2 0 22641.26 27314.85 91.36 o 4 2 0 1267.21 1071.79 24.38 o 6 2 0 47.33 77.62 6.01 o 8 2 0 6599.61 7192.36 73.36 o 10 2 0 1369.84 1437.30 39.60 o 12 2 0 13664.48 14266.71 127.80 o 14 2 0 2073.70 1974.80 55.69 o 16 2 0 1571.07 1569.42 44.79 o 18 2 0 12.82 46.87 11.56 o 20 2 0 15.32 28.95 32.44 o 22 2 0 718.49 693.50 22.06 o 24 2 0 78.01 131.12 16.85 o 1 3 0 435.15 469.84 14.09 o 3 3 0 3988.45 3270.90 39.51 o 5 3 0 25319.83 24609.12 118.79 o 7 3 0 5732.57 5494.47 63.40 o 9 3 0 3916.45 4537.84 64.73 o 11 3 0 93.65 138.30 8.25 o 13 3 0 5438.29 5413.36 86.03 o 15 3 0 861.11 785.76 21.98 o 17 3 0 2086.51 2309.87 63.12 o 19 3 0 9.35 36.30 30.92 o 21 3 0 4.30 23.57 32.17 o 23 3 0 118.68 64.17 37.91 o 0 4 0 9755.34 9040.79 68.03 o 2 4 0 19340.87 18798.57 100.08 o 4 4 0 20.35 21.87 13.98 o 6 4 0 791.90 738.82 22.35 o 8 4 0 248.45 195.90 8.16 o 10 4 0 34.02 56.91 7.44 o 12 4 0 236.39 265.98 11.65 o 14 4 0 1024.37 1079.10 30.95 o 16 4 0 2462.44 2566.79 73.03 o 18 4 0 189.53 143.68 14.97 o 20 4 0 246.93 314.00 18.11 o 22 4 0 78.97 87.83 15.95 o 24 4 0 219.42 133.02 18.64 o 1 5 0 4861.36 5254.85 59.37 o 3 5 0 2163.42 2302.69 42.02 o 5 5 0 4.06 29.04 16.58 o 7 5 0 11040.00 12553.92 107.41 o 9 5 0 2366.22 2483.62 54.12 o 11 5 0 2219.96 2374.04 58.23 o 13 5 0 609.22 530.36 14.62 o 15 5 0 184.92 211.27 13.45 o 17 5 0 6.89 -14.61 32.62 o 19 5 0 153.71 164.47 16.04 o 21 5 0 625.21 699.99 23.31 o 23 5 0 2.96 11.56 38.00 o 0 6 0 5834.94 5893.10 69.06 o 2 6 0 1580.32 1388.55 37.02 o 4 6 0 28315.54 29714.86 160.73 o 6 6 0 12028.62 12369.00 109.93 o 8 6 0 1.86 20.43 17.21 o 10 6 0 5221.10 5223.52 83.76 o 12 6 0 6024.39 5984.05 95.60 o 14 6 0 31.64 58.08 29.22 o 16 6 0 772.82 726.42 21.16 o 18 6 0 762.04 919.00 26.63 o 20 6 0 10.49 16.13 33.34 o 22 6 0 86.23 79.14 41.77 o 1 7 0 5181.92 5528.75 74.04 o 3 7 0 9576.87 9312.97 97.64 o 5 7 0 5.13 5.65 18.64 o 7 7 0 233.87 196.42 9.05 o 9 7 0 246.29 265.35 10.76 o 11 7 0 887.27 795.31 22.34 o 13 7 0 5.27 -12.82 28.86 o 15 7 0 3777.44 3840.70 88.21 o 17 7 0 666.67 698.34 23.94 o 19 7 0 12.57 49.92 33.97 o 21 7 0 2.31 15.59 34.06 o 23 7 0 186.14 149.60 19.27 o 0 8 0 217.25 227.43 8.87 o 2 8 0 3533.94 3326.08 63.92 o 4 8 0 1152.64 1053.63 31.68 o 6 8 0 600.41 595.05 19.55 o 8 8 0 1196.18 1119.29 33.65 o 10 8 0 141.22 124.68 11.11 o 12 8 0 772.08 778.20 26.01 o 14 8 0 36.60 -20.97 32.09 o 16 8 0 149.34 113.74 14.43 o 18 8 0 430.36 419.65 19.01 o 20 8 0 22.06 13.26 37.82 o 22 8 0 6.52 -42.21 42.21 o 1 9 0 1416.13 1282.31 36.98 o 3 9 0 4176.12 4248.80 77.17 o 5 9 0 2070.24 1892.01 53.89 o 7 9 0 1690.28 1710.52 48.93 o 9 9 0 0.91 34.50 22.23 o 11 9 0 82.94 106.84 12.19 o 13 9 0 21.65 51.08 27.78 o 15 9 0 4.73 21.78 31.73 o 17 9 0 194.92 195.22 16.67 o 19 9 0 0.84 -22.05 34.77 o 21 9 0 26.57 38.90 35.04 o 0 10 0 156.03 55.39 27.97 o 2 10 0 2489.59 2412.78 63.88 o 4 10 0 531.78 491.92 14.62 o 6 10 0 547.57 590.47 17.31 o 8 10 0 5.64 27.78 27.07 o 10 10 0 3291.66 2945.77 78.11 o 12 10 0 304.14 261.13 14.97 o 14 10 0 223.36 241.39 15.87 o 16 10 0 187.06 146.28 15.95 o 18 10 0 6.58 -11.11 37.82 o 20 10 0 14.30 26.80 36.74 o 1 11 0 4675.79 4776.00 91.01 o 3 11 0 377.56 415.63 15.78 o 5 11 0 3108.09 2759.12 73.07 o 7 11 0 193.78 204.64 13.45 o 9 11 0 257.39 262.38 14.25 o 11 11 0 7.48 -21.33 33.16 o 13 11 0 5.87 26.89 31.99 o 15 11 0 50.48 63.36 15.33 o 17 11 0 352.92 389.32 20.98 o 19 11 0 11.50 29.57 36.21 o 0 12 0 578.25 624.97 17.66 o 2 12 0 1.35 41.32 24.74 o 4 12 0 786.36 709.20 18.47 o 6 12 0 22.16 18.55 31.64 o 8 12 0 354.85 357.33 16.76 o 10 12 0 87.29 150.84 14.34 o 12 12 0 341.76 292.96 17.21 o 14 12 0 36.88 25.81 34.50 o 16 12 0 120.46 69.55 43.29 o 1 13 0 0.28 47.23 26.62 o 3 13 0 1391.06 1384.68 39.75 o 5 13 0 208.47 281.28 16.04 o 7 13 0 192.71 157.67 15.06 o 9 13 0 918.96 812.89 23.68 o 11 13 0 7.29 -36.30 36.30 o 13 13 0 13.09 29.04 36.83 o 15 13 0 274.83 332.29 20.17 o 0 14 0 3879.53 3991.51 97.80 o 2 14 0 28.99 29.13 33.79 o 4 14 0 196.34 216.82 15.95 o 6 14 0 708.09 717.25 21.52 o 8 14 0 2.26 -29.57 32.98 o 10 14 0 0.02 24.38 34.68 o 12 14 0 135.99 190.10 18.11 o 1 15 0 128.12 138.48 15.95 o 3 15 0 398.46 390.95 19.72 o 5 15 0 47.10 63.54 35.13 o 7 15 0 447.00 503.47 20.53 o 9 15 0 748.05 722.08 24.48 o 11 15 0 241.34 306.37 19.90 o 0 16 0 128.00 139.37 16.13 o 2 16 0 484.22 620.47 23.13 o 4 16 0 4.43 37.91 38.36 o 6 16 0 1.34 -16.94 38.45 o -25 1 1 16.56 33.59 27.00 o -23 1 1 109.06 96.87 33.12 o -21 1 1 1149.54 1178.14 24.42 o -19 1 1 1232.08 1489.61 33.26 o -17 1 1 1230.17 1222.00 55.68 o -15 1 1 827.34 1001.63 27.22 o -13 1 1 940.73 1249.38 26.37 o -11 1 1 417.24 375.94 20.00 o -9 1 1 8230.13 8674.30 55.23 o -7 1 1 68246.36 63345.93 1184.27 o -5 1 1 116490.28 110139.67 5925.63 o -3 1 1 0.68 111.41 43.56 o -1 1 1 26657.72 25945.46 1048.88 o 1 1 1 790.63 830.36 11.10 o 3 1 1 49499.98 48721.76 503.45 o 5 1 1 26017.69 26717.46 95.04 o 7 1 1 72078.86 71918.73 1977.07 o 9 1 1 2831.09 3241.73 56.26 o 11 1 1 29.67 47.12 5.83 o 13 1 1 803.72 910.37 19.25 o 15 1 1 18.53 1.17 17.82 o 17 1 1 96.06 30.56 22.63 o 19 1 1 1805.61 1651.30 41.96 o 21 1 1 72.85 65.65 14.11 o 23 1 1 242.42 233.87 13.13 o -26 2 1 72.01 110.15 17.57 o -24 2 1 28.08 -41.23 41.23 o -22 2 1 243.69 112.41 16.13 o -20 2 1 837.14 874.86 24.75 o -18 2 1 0.26 -28.32 29.40 o -16 2 1 11.95 0.00 23.57 o -14 2 1 2355.03 2146.91 55.45 o -12 2 1 5435.58 5154.52 76.01 o -10 2 1 2450.05 2662.84 48.95 o -8 2 1 3278.43 3354.37 48.80 o -6 2 1 19268.42 18776.57 97.01 o -4 2 1 61729.17 63460.10 753.89 o -2 2 1 2391.15 2110.15 25.63 o 0 2 1 14441.86 14413.37 226.14 o 2 2 1 9252.13 8945.28 56.95 o 4 2 1 1874.71 2286.04 35.21 o 6 2 1 3766.91 4360.88 54.09 o 8 2 1 664.81 688.22 20.10 o 10 2 1 1334.05 1559.72 44.35 o 12 2 1 23.11 29.31 26.26 o 14 2 1 187.63 188.87 12.19 o 16 2 1 199.88 70.81 12.46 o 18 2 1 995.13 1048.81 30.05 o 20 2 1 0.35 0.99 14.07 o 22 2 1 35.77 -8.69 36.66 o 24 2 1 6.56 -2.42 43.11 o -25 3 1 6.48 -4.75 38.63 o -23 3 1 192.97 101.11 16.58 o -21 3 1 760.30 730.04 21.70 o -19 3 1 216.07 133.56 14.88 o -17 3 1 736.55 987.23 30.31 o -15 3 1 1052.57 1013.31 29.88 o -13 3 1 265.14 318.61 11.30 o -11 3 1 714.07 795.28 25.21 o -9 3 1 1301.90 1234.94 35.03 o -7 3 1 15616.71 15406.86 100.05 o -5 3 1 10700.63 10809.14 74.58 o -3 3 1 8946.67 8501.86 59.87 o -1 3 1 1820.85 1803.05 28.40 o 1 3 1 3.83 6.63 4.48 o 3 3 1 2260.79 2703.05 38.84 o 5 3 1 1057.31 1245.89 31.52 o 7 3 1 1846.03 2070.16 43.06 o 9 3 1 537.84 424.77 12.92 o 11 3 1 325.35 397.27 12.28 o 13 3 1 146.06 192.80 11.83 o 15 3 1 145.07 165.82 12.73 o 17 3 1 389.68 285.45 15.24 o 19 3 1 299.08 258.89 17.12 o 21 3 1 4.38 -12.46 37.46 o 23 3 1 21.61 63.18 39.52 o -24 4 1 69.57 148.96 18.01 o -22 4 1 640.80 521.30 21.07 o -20 4 1 2319.57 2267.53 69.59 o -18 4 1 4160.92 3974.54 91.12 o -16 4 1 349.81 314.59 13.99 o -14 4 1 1544.13 1539.40 45.96 o -12 4 1 1917.22 1816.95 50.22 o -10 4 1 3750.67 4407.05 67.66 o -8 4 1 38.20 10.31 16.13 o -6 4 1 12052.89 11345.17 87.37 o -4 4 1 11396.34 11591.84 81.49 o -2 4 1 15055.72 13745.08 84.50 o 0 4 1 3610.53 3619.33 60.21 o 2 4 1 8644.65 8498.35 69.70 o 4 4 1 1789.03 2034.09 39.12 o 6 4 1 26433.38 24253.99 141.16 o 8 4 1 54.76 47.50 6.99 o 10 4 1 0.80 -20.25 20.25 o 12 4 1 3728.15 4014.07 75.86 o 14 4 1 3554.27 4018.05 83.37 o 16 4 1 501.81 528.46 18.02 o 18 4 1 654.87 727.12 22.24 o 20 4 1 30.01 73.22 15.95 o 22 4 1 4.06 -4.48 39.34 o -25 5 1 239.57 169.59 20.44 o -23 5 1 4.90 -19.81 36.39 o -21 5 1 1596.50 1879.48 55.18 o -19 5 1 59.96 119.83 15.59 o -17 5 1 229.45 238.26 14.61 o -15 5 1 2.38 -4.03 25.00 o -13 5 1 227.78 143.88 10.85 o -11 5 1 5181.13 4764.63 76.48 o -9 5 1 23188.98 23512.57 154.35 o -7 5 1 509.20 885.09 25.92 o -5 5 1 2846.82 2810.19 47.38 o -3 5 1 1553.51 1382.24 33.26 o -1 5 1 5305.14 5204.77 59.23 o 1 5 1 666.15 655.44 20.01 o 3 5 1 239.22 265.03 8.97 o 5 5 1 494.44 356.97 9.51 o 7 5 1 1318.29 1529.70 42.20 o 9 5 1 1193.14 1238.33 37.07 o 11 5 1 2564.32 2643.60 63.54 o 13 5 1 0.27 -14.70 26.17 o 15 5 1 4.92 12.19 30.11 o 17 5 1 1702.29 1469.34 44.42 o 19 5 1 387.11 338.60 18.20 o 21 5 1 91.07 56.82 40.87 o 23 5 1 180.02 178.99 19.45 o -24 6 1 1.66 -36.03 43.38 o -22 6 1 341.27 358.21 20.17 o -20 6 1 232.27 217.19 16.67 o -18 6 1 39.65 16.94 13.09 o -16 6 1 1654.25 1629.77 49.90 o -14 6 1 6559.36 7269.52 107.88 o -12 6 1 210.05 274.21 11.65 o -10 6 1 1695.30 1720.03 49.30 o -8 6 1 5250.07 5222.07 75.90 o -6 6 1 9751.78 10429.83 99.45 o -4 6 1 51.71 14.43 16.22 o -2 6 1 224.86 145.69 7.17 o 0 6 1 24.23 48.79 4.28 o 2 6 1 3394.21 3345.91 54.52 o 4 6 1 14229.50 15954.84 121.97 o 6 6 1 413.37 519.64 16.23 o 8 6 1 2774.24 2818.50 60.52 o 10 6 1 495.61 730.54 19.73 o 12 6 1 282.80 237.65 12.73 o 14 6 1 56.72 57.18 31.55 o 16 6 1 1673.42 1645.86 48.82 o 18 6 1 73.17 -17.21 36.66 o 20 6 1 527.52 657.62 22.86 o 22 6 1 8.54 50.10 36.66 o -23 7 1 214.63 202.21 19.45 o -21 7 1 404.73 449.13 20.17 o -19 7 1 237.11 205.72 16.31 o -17 7 1 450.31 365.61 16.59 o -15 7 1 172.56 156.86 13.62 o -13 7 1 1162.92 1168.20 34.09 o -11 7 1 1576.91 1798.77 48.30 o -9 7 1 39.55 3.23 20.08 o -7 7 1 829.82 1049.67 33.19 o -5 7 1 19.87 81.29 7.53 o -3 7 1 683.29 484.24 15.79 o -1 7 1 39537.55 39057.19 197.04 o 1 7 1 0.33 18.91 17.12 o 3 7 1 751.94 619.38 19.92 o 5 7 1 3969.91 3968.42 68.46 o 7 7 1 5164.25 4642.33 77.72 o 9 7 1 587.21 652.22 20.09 o 11 7 1 1433.23 1501.48 43.53 o 13 7 1 9061.65 9264.03 128.94 o 15 7 1 702.48 583.51 17.93 o 17 7 1 10.25 -1.88 31.99 o 19 7 1 6.01 56.82 34.41 o 21 7 1 37.77 70.44 16.67 o -22 8 1 21.92 -28.05 38.81 o -20 8 1 27.05 -37.46 37.46 o -18 8 1 55.01 26.62 36.12 o -16 8 1 531.33 552.13 17.48 o -14 8 1 419.74 378.88 15.15 o -12 8 1 2339.62 2346.45 65.93 o -10 8 1 16.00 -24.02 25.72 o -8 8 1 1834.99 1942.46 52.63 o -6 8 1 1232.02 1142.27 33.84 o -4 8 1 1184.90 1428.32 40.75 o -2 8 1 347.14 268.62 9.41 o 0 8 1 1770.47 1531.22 31.69 o 2 8 1 684.00 607.25 17.58 o 4 8 1 688.43 718.00 21.62 o 6 8 1 305.84 272.90 11.12 o 8 8 1 2820.55 2700.95 65.35 o 10 8 1 1317.51 1365.50 40.38 o 12 8 1 473.86 403.20 15.06 o 14 8 1 336.32 290.09 15.33 o 16 8 1 26.16 15.06 30.38 o 18 8 1 58.01 48.40 15.24 o 20 8 1 73.87 37.10 37.91 o -21 9 1 4.53 23.30 36.83 o -19 9 1 2.43 10.58 36.21 o -17 9 1 383.65 381.09 18.11 o -15 9 1 905.29 989.25 28.16 o -13 9 1 96.66 113.29 12.28 o -11 9 1 169.85 147.90 11.92 o -9 9 1 62.30 28.05 25.81 o -7 9 1 147.41 173.53 10.58 o -5 9 1 3766.01 3802.89 73.07 o -3 9 1 949.83 901.93 25.84 o -1 9 1 4947.57 4362.29 76.97 o 1 9 1 392.45 397.47 12.37 o 3 9 1 107.23 120.91 9.68 o 5 9 1 34.30 37.10 23.48 o 7 9 1 864.07 950.08 28.08 o 9 9 1 416.70 355.31 13.99 o 11 9 1 1128.71 1207.68 36.06 o 13 9 1 30.88 48.40 13.08 o 15 9 1 44.12 39.97 31.82 o 17 9 1 51.38 63.01 36.03 o 19 9 1 7.94 9.23 37.46 o -20 10 1 72.93 72.60 41.05 o -18 10 1 343.17 399.36 19.81 o -16 10 1 1.80 7.80 34.41 o -14 10 1 1990.29 2163.25 65.80 o -12 10 1 67.27 75.55 12.19 o -10 10 1 2375.83 2409.33 70.32 o -8 10 1 12.85 17.12 26.35 o -6 10 1 1939.92 1766.13 50.64 o -4 10 1 275.64 270.46 12.46 o -2 10 1 3346.07 3105.87 70.42 o 0 10 1 1716.26 1608.10 33.58 o 2 10 1 1940.84 1749.90 50.11 o 4 10 1 1041.64 1035.74 32.12 o 6 10 1 0.38 -25.99 25.99 o 8 10 1 408.95 449.52 15.78 o 10 10 1 232.06 173.72 13.45 o 12 10 1 2123.04 2282.36 66.79 o 14 10 1 126.12 140.09 15.15 o 16 10 1 8.20 2.15 36.12 o 18 10 1 317.29 310.15 19.09 o -19 11 1 0.87 30.83 38.18 o -17 11 1 988.55 964.73 29.33 o -15 11 1 855.13 834.19 22.60 o -13 11 1 271.12 274.93 15.96 o -11 11 1 231.80 220.78 15.33 o -9 11 1 912.70 857.72 26.55 o -7 11 1 125.91 157.30 13.35 o -5 11 1 1886.03 1855.25 51.89 o -3 11 1 15844.38 15976.94 165.54 o -1 11 1 708.45 670.72 20.27 o 1 11 1 1148.34 971.20 28.98 o 3 11 1 315.68 308.83 13.81 o 5 11 1 393.93 372.69 14.52 o 7 11 1 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