#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:49:16 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181196 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/75/2227568.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2227568_Fobs loop_ _publ_author_name 'Arman, Hadi D.' 'Kaulgud, Trupta' 'Tiekink, Edward R. T.' _publ_section_title ; 1,2,4,5-Tetrafluoro-3,6-diiodobenzene--2,3-bis(pyridin-2-yl)pyrazine (1/1) ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2885 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 74.237 _cell_angle_beta 85.877 _cell_angle_gamma 80.283 _cell_length_a 6.3997 _cell_length_b 10.7370 _cell_length_c 15.0920 _exptl_crystal_F_000 599.92 _reflns_d_resolution_high 0.8107 _cod_data_source_file hb5683Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bppz' _shelx_refln_list_code 4 _shelx_f_calc_maximum 225.30 _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 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4976.35 5060.01 138.34 o -3 5 0 10058.93 10242.01 143.37 o -2 5 0 4303.10 4346.41 91.18 o -1 5 0 23.24 31.74 5.34 o 0 5 0 608.66 557.65 17.18 o 1 5 0 6871.02 6450.75 148.07 o 2 5 0 9295.90 9500.48 141.40 o 3 5 0 947.41 990.07 50.43 o 4 5 0 742.85 700.67 47.14 o 5 5 0 417.02 413.38 35.28 o 6 5 0 987.12 1016.51 64.31 o 7 5 0 6.58 41.10 27.90 o -6 6 0 43.88 20.63 18.07 o -5 6 0 1009.39 1078.51 44.97 o -4 6 0 409.38 429.90 40.86 o -3 6 0 5230.14 5612.65 192.52 o -2 6 0 7317.00 7528.34 123.41 o -1 6 0 852.39 833.92 52.94 o 0 6 0 33.55 34.78 9.01 o 1 6 0 2881.98 2918.12 94.54 o 2 6 0 6894.85 6616.50 160.99 o 3 6 0 7652.39 7744.96 181.14 o 4 6 0 144.67 133.26 11.34 o 5 6 0 99.95 61.50 23.64 o 6 6 0 438.69 541.14 39.99 o 7 6 0 2301.90 2879.48 81.18 o -5 7 0 171.29 167.26 25.04 o -4 7 0 4221.40 4497.45 178.16 o -3 7 0 8113.13 9240.58 184.33 o -2 7 0 249.66 272.68 23.01 o -1 7 0 1084.78 1140.95 49.69 o 0 7 0 10.65 8.19 3.28 o 1 7 0 4887.23 4998.96 77.24 o 2 7 0 208.05 212.46 15.74 o 3 7 0 2314.65 2355.26 91.37 o 4 7 0 2509.75 2562.14 54.55 o 5 7 0 27.96 30.07 9.09 o 6 7 0 4.25 3.97 5.34 o 7 7 0 111.54 72.82 16.28 o -5 8 0 15.61 24.21 10.16 o -4 8 0 18.64 9.05 9.40 o -3 8 0 4821.43 4749.51 85.92 o -2 8 0 6418.74 7051.55 129.33 o -1 8 0 2622.53 2617.01 52.33 o 0 8 0 77.33 90.39 9.13 o 1 8 0 895.88 851.65 18.49 o 2 8 0 5742.96 5927.61 108.33 o 3 8 0 4531.80 5115.54 176.20 o 4 8 0 19.03 20.24 6.90 o 5 8 0 80.88 94.62 15.59 o 6 8 0 153.40 145.70 16.87 o -4 9 0 521.92 654.31 63.92 o -3 9 0 1097.01 1100.01 83.48 o -2 9 0 161.77 155.30 17.23 o -1 9 0 5076.69 5241.36 95.23 o 0 9 0 892.60 812.89 58.80 o 1 9 0 200.01 155.14 10.38 o 2 9 0 3.45 4.43 10.28 o 3 9 0 5362.76 5362.98 134.48 o 4 9 0 1570.61 1698.48 119.54 o 5 9 0 237.52 279.68 28.23 o 6 9 0 9.84 26.43 21.84 o -3 10 0 2556.66 2647.31 91.29 o -2 10 0 3898.28 4477.74 126.78 o -1 10 0 919.54 894.63 55.85 o 0 10 0 822.69 876.15 34.78 o 1 10 0 110.47 92.43 29.85 o 2 10 0 923.29 892.77 22.59 o 3 10 0 2710.44 2676.01 78.33 o 4 10 0 1092.80 1050.98 49.72 o 5 10 0 1041.95 1102.74 33.91 o -2 11 0 1027.46 903.75 43.56 o -1 11 0 5604.13 5869.81 151.05 o 0 11 0 1762.75 1804.65 64.33 o 1 11 0 15.87 48.75 14.10 o 2 11 0 19.21 24.37 6.07 o 3 11 0 1502.57 1488.39 37.80 o 4 11 0 2599.75 2616.29 49.92 o -1 12 0 85.55 95.42 10.86 o 0 12 0 2097.43 1964.26 36.78 o 1 12 0 482.26 486.73 45.09 o 2 12 0 120.96 136.81 20.46 o 3 12 0 93.18 92.87 26.50 o -3 -12 1 127.52 101.70 14.33 o -2 -12 1 593.08 552.14 77.50 o -1 -12 1 332.07 315.07 81.09 o 0 -12 1 30.52 42.74 17.63 o 1 -12 1 11.14 8.24 4.20 o -4 -11 1 218.40 216.28 19.87 o -3 -11 1 2162.68 2169.54 59.40 o -2 -11 1 1226.09 1249.53 57.73 o -1 -11 1 12.16 31.68 11.27 o 0 -11 1 107.42 75.09 11.28 o 1 -11 1 1195.38 1194.01 35.21 o 2 -11 1 1695.38 1590.84 42.60 o -5 -10 1 418.83 451.58 26.59 o -4 -10 1 881.26 942.89 56.62 o -3 -10 1 2.03 7.16 4.78 o -2 -10 1 1546.80 1559.76 57.63 o -1 -10 1 4332.09 4531.31 148.06 o 0 -10 1 141.62 149.51 20.75 o 1 -10 1 2.08 7.49 3.77 o 2 -10 1 1405.75 1498.52 90.73 o 3 -10 1 4224.57 4704.21 103.46 o -6 -9 1 32.77 13.43 9.43 o -5 -9 1 578.80 618.62 28.57 o -4 -9 1 589.73 668.09 41.45 o -3 -9 1 3317.86 3702.98 210.58 o -2 -9 1 2904.81 2995.54 59.98 o -1 -9 1 613.40 598.05 26.79 o 0 -9 1 699.04 673.82 23.12 o 1 -9 1 2.44 9.20 10.19 o 2 -9 1 1007.50 967.39 58.18 o 3 -9 1 7.61 11.84 4.29 o 4 -9 1 1161.98 1203.60 39.05 o -6 -8 1 894.02 929.66 38.62 o -5 -8 1 3.55 19.62 7.58 o -4 -8 1 70.77 70.30 10.41 o -3 -8 1 1670.12 1695.93 83.08 o -2 -8 1 2828.45 2744.05 88.28 o -1 -8 1 8364.01 8581.87 325.26 o 0 -8 1 2.35 17.98 5.24 o 1 -8 1 306.09 292.40 20.71 o 2 -8 1 889.18 943.31 50.76 o 3 -8 1 7127.38 7438.56 132.77 o 4 -8 1 341.29 379.37 48.43 o 5 -8 1 129.43 101.54 15.56 o -7 -7 1 1021.64 1020.95 43.97 o -6 -7 1 14.22 9.95 7.02 o -5 -7 1 2467.55 2645.39 57.87 o -4 -7 1 74.50 66.19 18.61 o -3 -7 1 2440.20 2558.86 69.62 o -2 -7 1 27.50 41.05 10.67 o -1 -7 1 6004.91 6089.85 101.85 o 0 -7 1 7813.31 7605.35 100.62 o 1 -7 1 302.13 295.72 20.49 o 2 -7 1 8.76 14.16 5.32 o 3 -7 1 1536.07 1572.75 87.39 o 4 -7 1 7284.75 7939.96 515.38 o 5 -7 1 3624.61 3567.42 101.41 o -7 -6 1 1207.26 1381.21 52.84 o -6 -6 1 2990.73 3331.44 97.08 o -5 -6 1 2047.76 2030.82 72.21 o -4 -6 1 258.96 282.29 33.28 o -3 -6 1 354.98 399.57 42.70 o -2 -6 1 7732.92 7914.33 123.08 o -1 -6 1 13646.30 16994.29 247.23 o 0 -6 1 9.11 22.25 2.65 o 1 -6 1 1872.55 1720.01 48.19 o 2 -6 1 486.87 494.46 28.98 o 4 -6 1 346.47 281.07 48.96 o 5 -6 1 1782.24 1870.33 84.83 o 6 -6 1 1524.06 1076.87 30.75 o -7 -5 1 158.46 127.05 22.54 o -6 -5 1 336.79 314.39 22.83 o -5 -5 1 1292.25 1237.75 47.72 o -4 -5 1 1127.29 1099.59 52.26 o -3 -5 1 0.47 21.46 6.02 o -2 -5 1 825.22 972.87 74.01 o -1 -5 1 3502.24 3091.85 63.14 o 0 -5 1 25080.75 25437.74 1132.20 o 1 -5 1 1624.21 1427.15 41.03 o 2 -5 1 245.41 225.04 13.08 o 3 -5 1 699.43 685.63 22.31 o 4 -5 1 4908.03 5134.02 97.86 o 5 -5 1 2172.62 2205.05 63.79 o 6 -5 1 3.02 20.84 7.71 o -7 -4 1 670.55 579.78 88.45 o -6 -4 1 1955.86 1956.16 44.66 o -5 -4 1 365.48 342.24 27.68 o -4 -4 1 1589.43 1548.98 55.27 o -3 -4 1 553.25 549.63 27.21 o -2 -4 1 2715.29 2970.12 58.78 o -1 -4 1 305.63 335.49 38.82 o 0 -4 1 14033.38 14224.73 183.10 o 1 -4 1 15992.95 16288.83 453.57 o 2 -4 1 1354.54 1358.17 26.55 o 3 -4 1 435.75 336.86 21.89 o 4 -4 1 1277.74 1272.47 33.75 o 5 -4 1 6744.12 7068.25 228.31 o 6 -4 1 5370.81 5877.46 144.03 o -7 -3 1 223.11 198.76 18.03 o -6 -3 1 3346.85 3505.61 66.42 o -5 -3 1 9650.20 10020.83 178.25 o -4 -3 1 7124.45 7471.66 78.00 o -3 -3 1 20.66 41.88 6.99 o -2 -3 1 802.08 802.25 28.85 o -1 -3 1 12215.32 12185.53 156.56 o 0 -3 1 17591.12 16960.63 181.86 o 1 -3 1 3278.95 3301.83 68.00 o 2 -3 1 4369.38 4530.03 35.78 o 3 -3 1 12.92 17.59 2.82 o 4 -3 1 2535.34 2531.44 54.83 o 5 -3 1 2239.78 2298.80 59.51 o 6 -3 1 2722.51 2786.97 80.24 o 7 -3 1 1991.47 1986.08 38.14 o -7 -2 1 410.53 402.19 24.68 o -6 -2 1 253.14 203.94 22.52 o -5 -2 1 261.08 266.17 27.55 o -4 -2 1 8240.58 8426.71 121.88 o -3 -2 1 7392.28 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o 6 2 1 14.04 14.71 5.42 o 7 2 1 552.97 496.25 24.30 o -7 3 1 1661.30 1765.72 44.08 o -6 3 1 269.29 261.71 19.34 o -5 3 1 90.96 80.37 10.66 o -4 3 1 201.28 201.22 33.74 o -3 3 1 15207.67 15633.07 222.30 o -2 3 1 17850.43 17474.65 259.44 o -1 3 1 70.32 68.77 4.84 o 0 3 1 3795.09 3813.01 37.36 o 1 3 1 6798.97 6668.65 177.90 o 2 3 1 22978.64 23385.05 574.82 o 3 3 1 4083.11 4054.72 38.06 o 4 3 1 498.21 477.76 16.90 o 5 3 1 69.17 65.46 8.66 o 6 3 1 370.99 339.26 32.94 o 7 3 1 654.37 701.83 22.53 o -7 4 1 48.58 31.07 17.89 o -6 4 1 535.14 475.17 72.56 o -5 4 1 224.82 209.67 21.86 o -4 4 1 2937.96 3080.51 57.20 o -3 4 1 95.89 82.63 11.22 o -2 4 1 2312.92 2176.81 26.43 o -1 4 1 16051.83 16143.73 341.81 o 0 4 1 365.54 399.88 9.99 o 1 4 1 1673.38 1700.74 45.74 o 2 4 1 773.36 730.22 17.55 o 3 4 1 24938.11 25539.36 429.89 o 5 4 1 3.80 23.46 4.71 o 6 4 1 38.21 17.87 12.57 o 7 4 1 1912.34 1973.74 66.88 o -6 5 1 1242.05 1277.66 39.04 o -5 5 1 3.11 14.60 8.97 o -4 5 1 438.93 423.14 53.63 o -3 5 1 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o 5 7 1 8111.58 8674.75 213.39 o 6 7 1 8.31 8.66 10.99 o 7 7 1 39.76 24.91 10.99 o -5 8 1 1765.62 1699.95 51.34 o -4 8 1 2.64 12.25 8.91 o -3 8 1 537.58 520.60 63.46 o -2 8 1 1450.40 1489.60 41.97 o -1 8 1 14877.76 15382.00 593.78 o 0 8 1 2807.82 2689.04 62.15 o 1 8 1 110.60 108.38 13.43 o 2 8 1 27.61 41.16 7.19 o 3 8 1 4098.31 4047.77 85.61 o 4 8 1 886.27 869.99 30.32 o 5 8 1 18.97 28.51 14.43 o 6 8 1 1492.82 1395.03 52.93 o -4 9 1 301.56 286.20 41.35 o -3 9 1 377.03 356.07 38.28 o -2 9 1 80.07 86.65 9.90 o -1 9 1 3714.30 3572.87 73.07 o 0 9 1 2890.10 2971.93 83.03 o 1 9 1 2967.23 2958.52 54.41 o 2 9 1 26.96 23.63 5.22 o 3 9 1 273.18 221.49 24.74 o 4 9 1 1678.85 1691.08 44.02 o 5 9 1 2292.17 2450.73 73.70 o 6 9 1 86.34 99.43 20.44 o -3 10 1 1.88 26.26 8.58 o -2 10 1 1744.31 1806.36 80.99 o -1 10 1 2114.07 2192.09 70.71 o 0 10 1 1207.80 1149.46 51.44 o 1 10 1 753.77 798.41 27.55 o 2 10 1 152.02 148.54 21.78 o 3 10 1 105.50 121.05 16.60 o 4 10 1 0.97 22.38 8.21 o 5 10 1 1247.49 1233.27 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