#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2204172.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_2204172_Fobs loop_ _publ_author_name 'Shi, Xue-Fang' 'Liu, Hui-Min' 'Zhang, Wen-Qin' _publ_section_title ; Bis[trans-2-(2-phenylethenyl)pyrazin-4-ium] tetrachlorozincate ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1208 _journal_page_last m1209 _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 97.660 _cell_angle_gamma 90.000 _cell_length_a 10.8057 _cell_length_b 11.7774 _cell_length_c 19.9440 _exptl_crystal_F_000 1168.00 _reflns_d_resolution_high 0.7981 _[local]_cod_data_source_file hb6071Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 040510G in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 283.87 _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 8249.86 8926.35 285.74 o 4 0 0 254.58 251.32 24.86 o 6 0 0 3504.71 3448.91 104.26 o 8 0 0 3055.73 3033.42 105.11 o 10 0 0 826.11 800.45 62.33 o 12 0 0 1780.74 1589.62 138.48 o 1 1 0 8005.07 8498.87 191.38 o 3 1 0 80582.49 84145.92 1254.64 o 5 1 0 4273.16 4172.02 81.02 o 7 1 0 2357.97 2265.92 80.25 o 9 1 0 109.83 87.42 30.23 o 11 1 0 0.76 103.09 56.57 o 13 1 0 84.23 -28.18 69.42 o 0 2 0 8075.91 8256.21 267.24 o 2 2 0 30184.84 32209.04 566.14 o 4 2 0 4144.95 4293.14 80.76 o 6 2 0 17877.60 17790.11 287.35 o 8 2 0 727.56 748.61 42.78 o 10 2 0 1635.19 1524.97 98.81 o 12 2 0 281.89 239.59 60.33 o 1 3 0 2075.04 2309.69 55.18 o 3 3 0 20595.32 21466.40 388.00 o 5 3 0 4613.86 4489.74 85.40 o 7 3 0 551.93 564.17 34.03 o 9 3 0 3512.53 3252.79 84.17 o 11 3 0 11.70 -22.35 52.36 o 13 3 0 36.74 62.95 77.68 o 0 4 0 2749.72 3023.29 126.37 o 2 4 0 280.19 248.10 22.53 o 4 4 0 14274.97 15065.59 285.38 o 6 4 0 987.71 960.37 45.59 o 8 4 0 1666.15 1504.02 63.35 o 10 4 0 56.73 204.13 52.23 o 12 4 0 13.95 6.44 57.73 o 1 5 0 956.40 970.51 38.92 o 3 5 0 5082.10 4931.08 111.62 o 5 5 0 8777.25 8763.37 176.91 o 7 5 0 4144.15 4124.24 199.96 o 9 5 0 548.84 585.07 62.83 o 11 5 0 127.57 109.75 62.56 o 0 6 0 1038.54 1153.29 85.61 o 2 6 0 1478.98 1347.52 50.08 o 4 6 0 6374.23 6499.33 145.82 o 6 6 0 506.73 557.37 52.67 o 8 6 0 1189.36 1188.10 62.33 o 10 6 0 821.50 832.50 76.86 o 12 6 0 190.23 199.03 99.09 o 1 7 0 1276.36 1236.58 53.23 o 3 7 0 2377.82 2377.86 75.10 o 5 7 0 413.55 414.73 40.98 o 7 7 0 1722.16 1910.68 92.87 o 9 7 0 81.19 101.98 51.12 o 11 7 0 152.23 184.94 69.98 o 0 8 0 15719.61 14253.24 506.51 o 2 8 0 1706.47 1692.35 66.77 o 4 8 0 285.00 306.30 69.24 o 6 8 0 2130.61 2191.95 83.48 o 8 8 0 1189.21 1148.96 82.89 o 10 8 0 23.74 143.20 137.24 o 1 9 0 7071.49 6439.94 156.09 o 3 9 0 22.66 64.31 35.58 o 5 9 0 5.98 -40.09 40.09 o 7 9 0 601.98 641.65 134.73 o 9 9 0 38.76 55.38 64.35 o 0 10 0 121.11 171.04 49.34 o 2 10 0 146.26 186.73 45.85 o 4 10 0 658.78 634.83 53.08 o 6 10 0 441.12 551.76 55.46 o 8 10 0 81.68 106.54 92.69 o 1 11 0 449.99 398.30 50.47 o 3 11 0 1497.10 1613.90 123.33 o 5 11 0 448.38 486.56 61.70 o 7 11 0 8.69 60.25 86.17 o 0 12 0 294.30 445.92 68.09 o 2 12 0 543.07 623.86 61.97 o 4 12 0 994.82 1023.07 117.00 o 6 12 0 714.65 806.74 165.81 o 1 13 0 119.12 97.71 47.47 o 3 13 0 450.82 399.31 62.09 o 5 13 0 147.04 197.97 80.70 o 0 14 0 4.95 -65.49 65.49 o 2 14 0 118.03 -0.16 50.55 o 4 14 0 521.37 578.03 93.57 o -13 1 1 149.81 213.76 72.44 o -11 1 1 575.94 577.40 66.51 o -9 1 1 1932.13 1859.38 58.88 o -7 1 1 3242.21 3265.69 73.66 o -5 1 1 735.49 742.36 24.26 o -3 1 1 20442.69 21639.62 331.15 o -1 1 1 9754.88 10534.06 234.46 o 1 1 1 11799.10 13223.13 291.65 o 3 1 1 72915.23 75098.43 1121.82 o 5 1 1 13.59 53.99 17.89 o 7 1 1 696.14 767.40 35.59 o 9 1 1 143.85 97.36 31.61 o 11 1 1 564.00 617.41 109.29 o 13 1 1 309.41 465.82 78.80 o -12 2 1 26.80 0.62 82.33 o -10 2 1 215.66 214.33 39.39 o -8 2 1 1378.12 1349.42 47.16 o -6 2 1 19493.55 19118.16 269.91 o -4 2 1 76.82 52.12 15.06 o -2 2 1 33523.21 33378.90 585.83 o 0 2 1 12166.74 12619.93 227.22 o 2 2 1 26735.24 27567.03 418.69 o 4 2 1 3396.31 3427.71 68.66 o 6 2 1 5704.82 5842.51 130.54 o 8 2 1 3868.66 3731.99 87.51 o 10 2 1 59.90 145.76 36.11 o 12 2 1 269.06 266.91 70.67 o -13 3 1 0.41 129.14 75.47 o -11 3 1 409.97 425.13 59.33 o -9 3 1 980.71 868.31 66.37 o -7 3 1 735.57 577.91 67.96 o -5 3 1 185.95 145.71 21.64 o -3 3 1 1294.54 1498.44 49.96 o -1 3 1 583.17 738.95 78.66 o 1 3 1 18834.36 19703.42 354.22 o 3 3 1 25518.75 27430.63 491.09 o 5 3 1 4132.09 4334.77 145.90 o 7 3 1 1986.18 1878.73 56.45 o 9 3 1 0.44 26.56 32.11 o 11 3 1 418.08 421.11 50.17 o 13 3 1 2.31 23.27 72.10 o -12 4 1 4.55 -15.32 64.01 o -10 4 1 1334.00 1247.71 82.49 o -8 4 1 200.35 258.13 38.15 o -6 4 1 5408.03 5284.52 121.16 o -4 4 1 18052.62 17932.66 333.64 o -2 4 1 5120.84 4848.32 103.62 o 0 4 1 6611.48 7014.10 390.12 o 2 4 1 5138.96 5238.70 111.05 o 4 4 1 5855.76 5719.53 109.47 o 6 4 1 1913.89 2102.74 67.91 o 8 4 1 136.14 206.03 38.17 o 10 4 1 1653.67 1649.19 97.17 o 12 4 1 134.06 103.14 68.27 o -11 5 1 87.53 88.67 59.31 o -9 5 1 420.09 411.37 64.00 o -7 5 1 6.59 42.01 32.60 o -5 5 1 7630.15 7679.68 164.48 o -3 5 1 8739.61 8337.08 169.59 o -1 5 1 1030.71 1120.88 53.73 o 1 5 1 41.94 57.08 21.62 o 3 5 1 10325.08 10622.45 209.94 o 5 5 1 1533.97 1313.29 81.61 o 7 5 1 556.63 552.61 97.13 o 9 5 1 697.34 733.60 64.66 o 11 5 1 1019.85 840.64 78.49 o -12 6 1 0.15 4.89 68.09 o -10 6 1 469.24 448.28 63.89 o -8 6 1 745.84 776.54 81.35 o -6 6 1 3272.70 3420.94 145.57 o -4 6 1 511.65 437.96 36.54 o -2 6 1 844.06 809.33 50.01 o 0 6 1 76.54 41.49 32.96 o 2 6 1 401.19 338.77 30.65 o 4 6 1 89.96 100.08 29.04 o 6 6 1 4460.58 4597.50 119.96 o 8 6 1 1210.15 1224.14 69.34 o 10 6 1 2.23 45.33 54.42 o 12 6 1 9.29 -73.65 73.65 o -11 7 1 28.23 62.31 56.49 o -9 7 1 562.51 620.44 67.16 o -7 7 1 3261.97 3247.06 101.57 o -5 7 1 1233.32 1405.35 61.78 o -3 7 1 1772.47 1820.58 66.54 o -1 7 1 9999.86 9810.39 203.72 o 1 7 1 6630.82 6296.05 144.04 o 3 7 1 1602.49 1665.22 61.90 o 5 7 1 1048.47 984.33 53.60 o 7 7 1 3042.11 2882.55 96.08 o 9 7 1 422.69 322.07 59.49 o 11 7 1 159.12 194.10 69.27 o -10 8 1 268.66 332.55 68.02 o -8 8 1 459.87 480.84 63.61 o -6 8 1 12.65 89.12 41.28 o -4 8 1 1090.74 1093.69 75.53 o -2 8 1 1028.09 1063.26 53.80 o 0 8 1 5860.84 5558.52 135.64 o 2 8 1 3180.59 3037.34 92.07 o 4 8 1 21.73 63.87 34.23 o 6 8 1 37.66 107.89 49.49 o 8 8 1 1.14 1.48 52.32 o 10 8 1 41.68 74.86 59.69 o -9 9 1 230.60 365.01 73.59 o -7 9 1 15.13 49.44 49.68 o -5 9 1 114.76 121.71 43.00 o -3 9 1 224.13 278.24 42.48 o -1 9 1 1223.94 1252.83 63.07 o 1 9 1 847.26 995.06 57.71 o 3 9 1 265.95 275.12 41.21 o 5 9 1 8.93 -38.54 38.54 o 7 9 1 49.50 48.33 45.15 o 9 9 1 6.83 5.15 61.18 o -8 10 1 419.40 492.34 71.58 o -6 10 1 210.76 214.46 60.02 o -4 10 1 149.43 101.62 56.75 o -2 10 1 2696.27 2752.54 96.12 o 0 10 1 6105.81 5904.04 129.62 o 2 10 1 5254.90 4918.96 200.65 o 4 10 1 491.63 467.88 52.30 o 6 10 1 691.49 770.52 61.50 o 8 10 1 114.14 101.50 69.68 o -9 11 1 1.48 76.23 113.84 o -7 11 1 735.67 785.88 135.58 o -5 11 1 284.99 352.77 54.78 o -3 11 1 12.38 -12.37 78.20 o -1 11 1 213.85 182.10 40.79 o 1 11 1 1.25 26.38 45.34 o 3 11 1 26.08 49.92 45.82 o 5 11 1 448.15 442.20 56.17 o 7 11 1 254.99 299.65 71.17 o -6 12 1 2.82 27.28 114.82 o -4 12 1 379.01 527.60 62.15 o -2 12 1 816.75 789.09 54.55 o 0 12 1 256.55 200.89 42.26 o 2 12 1 832.49 994.25 67.16 o 4 12 1 364.10 392.33 58.99 o 6 12 1 1.21 46.30 66.33 o -5 13 1 1287.62 1564.85 114.67 o -3 13 1 712.99 810.14 71.17 o -1 13 1 64.29 64.91 44.33 o 1 13 1 20.44 80.90 45.61 o 3 13 1 1061.51 969.44 88.42 o 5 13 1 620.24 622.73 122.88 o -4 14 1 155.16 222.10 81.79 o -2 14 1 7.66 38.50 50.93 o 0 14 1 21.30 -24.98 49.69 o 2 14 1 262.37 198.11 52.55 o 4 14 1 215.10 313.80 114.05 o -12 0 2 89.63 60.71 81.95 o -10 0 2 1215.23 1298.00 116.57 o -8 0 2 4448.99 4250.87 201.79 o -6 0 2 51.72 106.47 20.46 o -4 0 2 1595.30 1584.63 41.68 o -2 0 2 8346.78 8748.59 195.71 o 2 0 2 17309.00 17583.85 382.52 o 4 0 2 468.85 567.85 34.86 o 6 0 2 15409.94 15619.41 363.11 o 8 0 2 142.38 67.90 38.09 o 10 0 2 6.56 23.32 48.76 o 12 0 2 286.60 282.33 100.96 o -13 1 2 1.28 3.74 63.01 o -11 1 2 2.96 -53.44 53.44 o -9 1 2 693.75 763.35 45.98 o -7 1 2 2110.76 2103.95 48.38 o -5 1 2 650.09 637.70 21.90 o -3 1 2 18690.59 19312.98 297.54 o -1 1 2 837.28 630.16 30.33 o 1 1 2 18855.79 17833.43 317.72 o 3 1 2 1426.75 1504.76 110.67 o 5 1 2 3982.34 3820.71 78.26 o 7 1 2 4753.39 4669.11 98.45 o 9 1 2 13.40 -20.05 29.66 o 11 1 2 1.22 89.68 63.79 o 13 1 2 172.12 215.45 79.43 o -12 2 2 664.49 735.66 76.00 o -10 2 2 409.46 405.21 56.52 o -8 2 2 200.26 193.39 33.43 o -6 2 2 1036.69 1190.91 58.07 o -4 2 2 185.41 185.41 17.08 o -2 2 2 7607.98 7118.18 237.31 o 0 2 2 2547.36 2483.81 72.22 o 2 2 2 1338.57 1328.18 32.07 o 4 2 2 9125.05 9335.61 157.27 o 6 2 2 2.48 28.94 21.98 o 8 2 2 13.61 33.65 28.31 o 10 2 2 764.10 713.62 46.41 o 12 2 2 4.61 10.78 51.07 o -13 3 2 194.21 367.78 81.12 o -11 3 2 486.33 377.24 63.57 o -9 3 2 45.14 35.52 64.34 o -7 3 2 8992.68 8889.98 186.33 o -5 3 2 11268.71 11018.41 183.27 o -3 3 2 34607.72 36195.40 639.78 o -1 3 2 258.04 258.90 25.29 o 1 3 2 3068.43 3073.37 69.18 o 3 3 2 5880.16 5819.92 104.65 o 5 3 2 27018.64 27146.31 425.62 o 7 3 2 1552.85 1616.08 88.86 o 9 3 2 2369.03 2338.60 71.44 o 11 3 2 426.91 439.55 52.47 o -12 4 2 125.09 84.92 90.43 o -10 4 2 263.28 293.30 55.14 o -8 4 2 0.45 34.92 41.32 o -6 4 2 1535.79 1479.14 46.26 o -4 4 2 195.21 143.70 39.03 o -2 4 2 830.33 862.91 52.31 o 0 4 2 785.23 873.93 35.34 o 2 4 2 105.00 136.86 21.71 o 4 4 2 141.87 139.72 25.68 o 6 4 2 367.71 368.24 29.54 o 8 4 2 318.26 316.31 44.35 o 10 4 2 355.06 328.75 63.05 o 12 4 2 1.52 -50.34 61.02 o -11 5 2 25.43 -9.52 65.62 o -9 5 2 154.44 193.33 46.31 o -7 5 2 797.98 805.21 58.19 o -5 5 2 9275.91 9567.85 261.24 o -3 5 2 17555.67 17480.00 495.98 o -1 5 2 266.05 395.68 34.97 o 1 5 2 329.90 348.91 26.84 o 3 5 2 454.01 483.76 42.16 o 5 5 2 3203.31 3096.12 85.75 o 7 5 2 3445.83 3442.27 99.37 o 9 5 2 2053.94 2155.60 82.92 o 11 5 2 62.84 94.32 65.62 o -12 6 2 197.87 268.70 75.31 o -10 6 2 167.58 180.01 113.37 o -8 6 2 331.88 323.67 69.41 o -6 6 2 879.65 841.91 60.92 o -4 6 2 8197.26 7839.34 167.75 o -2 6 2 1010.20 910.98 48.30 o 0 6 2 645.79 559.60 36.19 o 2 6 2 9686.20 9893.87 250.54 o 4 6 2 1661.11 1593.14 59.05 o 6 6 2 26.30 -3.41 46.11 o 8 6 2 1060.97 1094.62 78.50 o 10 6 2 123.58 236.26 64.41 o 12 6 2 19.73 140.89 62.59 o -11 7 2 144.93 190.69 80.96 o -9 7 2 99.78 114.98 50.15 o -7 7 2 77.48 73.33 43.65 o -5 7 2 127.46 138.61 35.72 o -3 7 2 45.02 -17.23 29.27 o -1 7 2 1267.15 1291.25 69.34 o 1 7 2 5384.09 5150.23 123.54 o 3 7 2 9342.95 9115.04 233.49 o 5 7 2 742.17 852.51 50.61 o 7 7 2 265.39 334.93 44.99 o 9 7 2 29.10 44.93 61.99 o 11 7 2 0.66 82.67 68.43 o -10 8 2 134.13 234.97 80.96 o -8 8 2 995.38 1122.08 99.72 o -6 8 2 445.15 594.47 67.36 o -4 8 2 21.09 46.40 35.09 o -2 8 2 2003.37 1857.16 69.01 o 0 8 2 12561.19 12382.06 255.13 o 2 8 2 304.74 265.01 37.12 o 4 8 2 1780.36 1860.54 75.95 o 6 8 2 1881.44 1959.30 100.53 o 8 8 2 20.27 70.57 47.17 o 10 8 2 185.55 155.64 75.17 o -9 9 2 1211.55 1287.71 157.54 o -7 9 2 1705.21 1816.14 98.00 o -5 9 2 29.57 24.73 39.32 o -3 9 2 10.20 -36.61 36.61 o -1 9 2 5541.17 5272.16 116.43 o 1 9 2 6420.11 6044.26 183.96 o 3 9 2 1010.23 1004.28 57.76 o 5 9 2 5099.45 5308.01 141.87 o 7 9 2 29.14 -2.11 49.12 o 9 9 2 9.50 106.38 62.15 o -8 10 2 23.14 60.16 59.94 o -6 10 2 0.20 -50.53 50.53 o -4 10 2 0.50 -17.29 37.05 o -2 10 2 23.73 63.35 43.61 o 0 10 2 37.30 59.38 42.69 o 2 10 2 6278.39 6134.49 156.67 o 4 10 2 145.00 100.80 47.86 o 6 10 2 664.16 663.44 58.90 o 8 10 2 5.16 99.00 103.26 o -9 11 2 150.86 -4.56 80.71 o -7 11 2 210.15 273.53 69.94 o -5 11 2 684.09 703.50 75.42 o -3 11 2 452.13 554.77 57.76 o -1 11 2 16.92 26.30 37.73 o 1 11 2 2989.99 2831.80 100.12 o 3 11 2 3410.34 3521.84 114.26 o 5 11 2 393.80 468.95 58.04 o 7 11 2 17.68 19.27 94.57 o -6 12 2 463.29 650.68 84.32 o -4 12 2 2795.71 2826.19 109.21 o -2 12 2 165.63 218.58 44.04 o 0 12 2 75.86 40.62 42.44 o 2 12 2 52.50 76.86 49.23 o 4 12 2 306.95 294.05 59.38 o 6 12 2 224.24 303.18 85.15 o -5 13 2 143.32 198.44 82.06 o -3 13 2 0.95 69.66 47.76 o -1 13 2 13.63 55.73 45.50 o 1 13 2 124.11 35.50 52.11 o 3 13 2 9.28 47.72 53.32 o 5 13 2 14.60 -60.26 78.66 o -4 14 2 981.53 1184.46 94.21 o -2 14 2 1064.22 1051.69 68.22 o 0 14 2 42.59 39.26 53.25 o 2 14 2 10.28 -6.59 77.82 o -13 1 3 222.79 139.19 69.44 o -11 1 3 484.55 461.50 60.81 o -9 1 3 4802.25 4979.50 184.53 o -7 1 3 4405.53 4262.92 75.71 o -5 1 3 265.46 239.83 17.19 o -3 1 3 485.44 510.10 28.58 o -1 1 3 57744.68 55211.77 959.33 o 1 1 3 44973.16 47025.80 705.84 o 3 1 3 30022.18 29763.80 454.99 o 5 1 3 9656.56 9520.96 164.02 o 7 1 3 558.51 580.91 34.21 o 9 1 3 191.86 181.85 33.30 o 11 1 3 415.28 443.02 50.62 o 13 1 3 255.97 332.86 83.35 o -12 2 3 138.48 118.44 62.39 o -10 2 3 3.96 -15.01 45.50 o -8 2 3 1432.96 1336.19 70.63 o -6 2 3 143.04 97.73 21.09 o -4 2 3 3621.89 3684.87 69.93 o -2 2 3 18888.50 19155.49 343.60 o 0 2 3 13763.85 14174.00 219.76 o 2 2 3 43969.89 47100.03 708.90 o 4 2 3 1270.02 1268.90 67.00 o 6 2 3 2451.91 2376.44 61.50 o 8 2 3 1110.98 1079.51 46.15 o 10 2 3 179.47 235.56 37.94 o 12 2 3 162.52 197.12 60.19 o -13 3 3 1.07 39.11 73.95 o -11 3 3 477.66 568.48 68.05 o -9 3 3 199.03 149.91 46.36 o -7 3 3 300.47 356.49 29.26 o -5 3 3 510.51 470.15 26.87 o -3 3 3 5733.91 6150.72 248.36 o -1 3 3 16640.04 17211.68 404.53 o 1 3 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