#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2207404.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_2207404_Fobs loop_ _publ_author_name 'Xu, Wen' 'Shi, Jing-Min' 'Zhang, Xia' _publ_section_title ; Tetraaquabis(thiocyanato-\kN)zinc(II) bis(2-methylpyrazine 1,4-dioxide) ; _journal_coeditor_code XU6052 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2194 _journal_page_last m2195 _journal_volume 61 _journal_year 2005 _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 111.879 _cell_angle_gamma 90.000 _cell_length_a 16.9851 _cell_length_b 6.7750 _cell_length_c 10.1413 _exptl_crystal_F_000 520.00 _reflns_d_resolution_high 0.7823 _[local]_cod_data_source_file xu6052Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 50119cm in C2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 256.83 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' 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 4 0 0 2064.14 2123.59 58.63 o 6 0 0 5313.34 5772.21 158.66 o 8 0 0 9.19 6.81 1.13 o 10 0 0 5337.23 6018.16 165.74 o 12 0 0 515.55 546.18 24.25 o 14 0 0 102.53 104.53 7.90 o 16 0 0 334.90 332.97 17.94 o 18 0 0 18.62 11.33 4.51 o 20 0 0 93.80 83.59 8.87 o 1 1 0 7013.87 7250.28 278.99 o 3 1 0 4103.31 4382.11 109.49 o 5 1 0 32.36 49.91 1.50 o 7 1 0 4701.28 5167.41 79.87 o 9 1 0 3053.35 3157.98 54.37 o 11 1 0 210.93 197.45 4.54 o 13 1 0 178.61 179.79 5.87 o 15 1 0 122.06 119.23 4.74 o 17 1 0 517.79 469.54 16.81 o 19 1 0 138.12 136.01 7.43 o 0 2 0 65960.98 33183.29 1576.96 o 2 2 0 10436.06 11166.50 246.85 o 4 2 0 524.31 552.58 12.05 o 6 2 0 1266.76 1366.89 26.59 o 8 2 0 4.01 13.08 2.85 o 10 2 0 5697.36 6074.26 104.01 o 12 2 0 1458.07 1432.08 25.47 o 14 2 0 92.33 88.45 3.59 o 16 2 0 964.27 980.54 24.74 o 18 2 0 41.86 38.43 6.32 o 1 3 0 799.38 739.95 26.38 o 3 3 0 1320.07 1194.24 20.63 o 5 3 0 6.50 7.04 1.04 o 7 3 0 2584.61 2689.37 51.91 o 9 3 0 1802.86 1803.25 38.33 o 11 3 0 234.00 221.56 5.07 o 13 3 0 275.73 269.73 6.05 o 15 3 0 173.98 167.05 6.37 o 17 3 0 446.57 444.34 15.66 o 0 4 0 30797.56 24593.73 710.32 o 2 4 0 17.05 21.32 1.58 o 4 4 0 799.08 800.18 16.10 o 6 4 0 1893.19 2001.74 48.98 o 8 4 0 3.74 13.60 4.20 o 10 4 0 1824.34 1919.52 47.75 o 12 4 0 234.11 226.06 6.15 o 14 4 0 20.28 21.84 2.17 o 16 4 0 170.61 162.41 11.34 o 1 5 0 1031.73 1013.35 22.14 o 3 5 0 1568.54 1535.95 34.03 o 5 5 0 99.39 101.71 4.55 o 7 5 0 1042.28 1072.77 27.62 o 9 5 0 517.40 522.44 15.27 o 11 5 0 33.16 32.91 3.56 o 13 5 0 51.16 51.39 3.72 o 15 5 0 20.48 22.96 2.57 o 0 6 0 4736.28 4580.43 221.78 o 2 6 0 267.43 237.21 8.15 o 4 6 0 70.13 65.46 3.93 o 6 6 0 460.40 448.98 16.78 o 8 6 0 6.77 2.43 2.71 o 10 6 0 786.87 812.11 22.32 o 12 6 0 235.41 268.40 8.34 o 14 6 0 15.14 22.46 3.51 o 1 7 0 25.50 26.31 4.02 o 3 7 0 161.96 162.86 6.61 o 5 7 0 1.07 1.21 2.44 o 7 7 0 196.40 213.74 16.40 o 9 7 0 152.55 160.42 8.67 o 11 7 0 36.10 38.04 6.26 o 0 8 0 1346.42 1383.07 72.44 o 2 8 0 21.06 14.36 5.63 o 4 8 0 61.25 66.88 9.52 o 6 8 0 165.70 163.52 8.37 o -20 0 1 241.56 253.13 15.83 o -18 0 1 45.63 44.49 6.23 o -16 0 1 95.76 94.29 7.60 o -14 0 1 1321.26 1288.95 64.92 o -12 0 1 483.19 506.32 15.56 o -10 0 1 82.31 63.63 2.55 o -8 0 1 1750.59 1817.08 39.80 o -6 0 1 22.44 11.75 1.59 o -4 0 1 10762.96 12903.30 405.25 o -2 0 1 8056.21 8159.39 255.72 o 2 0 1 11207.55 12907.17 307.71 o 4 0 1 5627.67 5934.52 141.79 o 6 0 1 16206.10 19752.22 482.67 o 8 0 1 2387.55 2621.34 63.25 o 10 0 1 283.54 285.76 7.96 o 12 0 1 2468.70 2620.08 93.83 o 14 0 1 3.01 7.64 3.57 o 16 0 1 271.31 258.19 14.95 o 18 0 1 9.33 6.15 4.03 o -19 1 1 6.24 6.78 2.97 o -17 1 1 963.55 927.39 30.16 o -15 1 1 135.21 130.85 5.01 o -13 1 1 103.14 87.09 3.75 o -11 1 1 2619.36 2599.28 40.56 o -9 1 1 1725.13 2061.24 39.43 o -7 1 1 2892.72 3282.02 73.12 o -5 1 1 2600.71 2663.64 66.94 o -3 1 1 636.89 562.39 14.58 o -1 1 1 11.71 22.63 6.75 o 1 1 1 7606.60 8241.39 156.75 o 3 1 1 10678.08 12404.07 197.75 o 5 1 1 4402.81 4946.17 84.37 o 7 1 1 203.89 229.06 6.05 o 9 1 1 2529.52 2580.69 54.07 o 11 1 1 968.25 920.82 20.20 o 13 1 1 4856.14 5110.15 118.06 o 15 1 1 577.19 602.05 15.87 o 17 1 1 70.22 66.73 7.71 o 19 1 1 309.62 295.59 17.74 o -20 2 1 240.69 246.01 10.96 o -18 2 1 145.93 138.43 5.93 o -16 2 1 444.28 429.12 12.09 o -14 2 1 2765.27 2769.82 65.23 o -12 2 1 101.52 93.31 2.75 o -10 2 1 1987.40 2058.78 43.62 o -8 2 1 5067.53 5509.15 122.30 o -6 2 1 645.92 602.37 13.98 o -4 2 1 5737.49 5917.20 130.89 o -2 2 1 795.89 780.70 17.13 o 0 2 1 7.58 4.07 0.76 o 2 2 1 8.15 7.34 1.00 o 4 2 1 492.64 611.33 14.39 o 6 2 1 2163.86 2164.13 37.44 o 8 2 1 108.17 100.25 3.38 o 10 2 1 21.12 21.17 2.03 o 12 2 1 2003.90 2007.73 42.86 o 14 2 1 33.61 35.34 2.36 o 16 2 1 583.18 595.16 19.36 o 18 2 1 140.56 131.55 10.91 o -19 3 1 0.95 2.89 2.80 o -17 3 1 824.50 835.96 26.31 o -15 3 1 205.65 204.41 5.07 o -13 3 1 3.95 4.29 1.19 o -11 3 1 2455.33 2527.45 53.64 o -9 3 1 1558.44 1636.62 47.87 o -7 3 1 2566.28 2589.13 57.79 o -5 3 1 1646.59 1520.12 74.95 o -3 3 1 222.11 178.08 4.49 o -1 3 1 60.72 39.20 2.17 o 1 3 1 2007.59 2241.78 56.61 o 3 3 1 2763.34 2970.63 63.96 o 5 3 1 755.88 722.89 14.63 o 7 3 1 3.47 2.38 0.75 o 9 3 1 1325.19 1350.70 24.15 o 11 3 1 652.18 606.11 12.80 o 13 3 1 2950.47 3019.40 74.04 o 15 3 1 397.54 414.95 12.39 o 17 3 1 23.51 21.68 3.68 o -18 4 1 28.16 30.41 4.09 o -16 4 1 52.36 61.34 4.77 o -14 4 1 582.38 578.09 12.78 o -12 4 1 121.68 122.09 6.35 o -10 4 1 135.35 141.78 4.59 o -8 4 1 807.41 799.47 17.96 o -6 4 1 21.93 21.57 1.77 o -4 4 1 2460.73 2404.12 46.31 o -2 4 1 1437.92 1426.77 36.75 o 0 4 1 1959.46 1902.18 48.60 o 2 4 1 2652.97 2648.50 57.32 o 4 4 1 689.56 706.24 16.15 o 6 4 1 3537.16 3716.05 80.64 o 8 4 1 655.38 665.21 17.76 o 10 4 1 142.49 147.39 4.48 o 12 4 1 967.09 967.91 20.01 o 14 4 1 4.16 4.89 2.19 o 16 4 1 134.14 127.53 7.18 o -15 5 1 18.34 27.72 2.88 o -13 5 1 77.17 73.42 4.43 o -11 5 1 547.96 553.32 21.57 o -9 5 1 160.23 162.43 8.30 o -7 5 1 522.34 537.69 12.74 o -5 5 1 389.09 390.77 9.82 o -3 5 1 131.93 115.64 6.64 o -1 5 1 517.86 501.94 14.10 o 1 5 1 1506.41 1533.11 46.68 o 3 5 1 2221.54 2239.43 57.14 o 5 5 1 909.19 858.70 23.32 o 7 5 1 157.32 162.72 7.56 o 9 5 1 1071.24 1116.64 22.86 o 11 5 1 186.12 191.88 5.75 o 13 5 1 1211.20 1266.47 26.05 o 15 5 1 122.94 142.96 6.65 o -14 6 1 427.26 477.61 18.89 o -12 6 1 5.98 5.46 2.42 o -10 6 1 294.16 306.03 10.20 o -8 6 1 605.41 603.79 21.12 o -6 6 1 52.89 51.73 4.36 o -4 6 1 689.98 691.17 19.55 o -2 6 1 141.01 135.86 5.61 o 0 6 1 151.05 133.55 5.58 o 2 6 1 202.29 190.58 6.94 o 4 6 1 1.98 2.05 1.73 o 6 6 1 456.05 443.16 16.02 o 8 6 1 62.00 73.43 6.99 o 10 6 1 27.86 34.29 3.91 o 12 6 1 360.18 399.45 11.50 o -11 7 1 383.68 417.38 16.65 o -9 7 1 138.79 134.00 8.38 o -7 7 1 254.27 274.65 11.66 o -5 7 1 154.80 144.08 7.50 o -3 7 1 17.53 17.57 3.65 o -1 7 1 52.11 62.71 6.37 o 1 7 1 92.94 87.71 6.63 o 3 7 1 177.93 193.29 7.41 o 5 7 1 29.76 26.84 3.65 o 7 7 1 0.88 -0.83 2.63 o 9 7 1 209.90 264.54 18.11 o 11 7 1 95.87 98.87 9.35 o -8 8 1 81.46 86.00 7.90 o -6 8 1 4.34 5.42 2.87 o -4 8 1 158.71 163.80 14.43 o -2 8 1 57.87 60.81 8.81 o 0 8 1 94.93 108.64 8.30 o 2 8 1 123.69 128.05 12.27 o 4 8 1 17.69 23.74 6.71 o 6 8 1 178.89 180.91 11.20 o -20 0 2 10.75 10.68 4.40 o -18 0 2 937.57 909.46 42.05 o -16 0 2 603.30 566.26 27.33 o -14 0 2 21.00 29.74 2.71 o -12 0 2 408.07 345.85 17.02 o -10 0 2 2037.96 2250.47 49.24 o -8 0 2 6909.09 7447.26 232.99 o -6 0 2 425.13 404.62 13.52 o -4 0 2 77.86 71.86 2.90 o 0 0 2 6923.84 6115.80 291.34 o 2 0 2 6037.15 6866.83 163.95 o 4 0 2 16458.58 19741.67 467.25 o 6 0 2 2317.86 2428.74 61.56 o 8 0 2 8667.96 9787.15 232.22 o 10 0 2 590.86 652.15 16.75 o 12 0 2 8.07 6.44 2.13 o 14 0 2 1681.71 1720.09 74.58 o 16 0 2 45.13 39.38 5.63 o 18 0 2 314.70 314.46 18.24 o -19 1 2 89.79 85.15 5.61 o -17 1 2 64.78 66.02 4.69 o -15 1 2 1378.72 1349.75 36.39 o -13 1 2 31.42 33.26 2.99 o -11 1 2 3141.06 3082.32 78.13 o -9 1 2 216.25 162.20 5.27 o -7 1 2 447.61 385.40 10.57 o -5 1 2 2302.67 2453.43 54.87 o -3 1 2 297.66 318.21 7.55 o -1 1 2 13191.32 12029.71 360.41 o 1 1 2 2790.42 2707.12 79.20 o 3 1 2 70.61 47.14 1.45 o 5 1 2 5427.94 5614.51 101.35 o 7 1 2 642.25 620.61 12.37 o 9 1 2 1135.50 1143.89 20.00 o 11 1 2 1108.77 1126.78 24.36 o 13 1 2 204.78 179.81 5.33 o 15 1 2 506.12 513.55 13.91 o 17 1 2 22.03 19.82 5.37 o -20 2 2 6.31 6.70 3.04 o -18 2 2 602.20 627.65 16.91 o -16 2 2 597.92 570.02 15.29 o -14 2 2 265.33 274.06 8.28 o -12 2 2 1897.80 1958.32 50.46 o -10 2 2 6.06 4.20 1.91 o -8 2 2 15235.38 17018.75 424.12 o -6 2 2 2676.59 2930.27 73.83 o -4 2 2 3682.76 3711.24 92.67 o -2 2 2 19787.19 18045.48 415.81 o 0 2 2 4091.59 4205.59 81.06 o 2 2 2 1051.69 1000.88 17.94 o 4 2 2 3361.25 3676.05 59.41 o 6 2 2 41.58 42.49 2.03 o 8 2 2 1824.97 1805.70 35.21 o 10 2 2 21.11 14.99 1.49 o 12 2 2 127.65 129.29 5.04 o 14 2 2 1040.45 1061.70 27.28 o 16 2 2 41.93 36.93 4.65 o 18 2 2 363.32 374.53 21.49 o -19 3 2 58.86 51.91 3.80 o -17 3 2 48.38 52.12 4.36 o -15 3 2 1052.21 1013.27 25.49 o -13 3 2 87.77 82.21 3.44 o -11 3 2 2539.97 2530.30 64.49 o -9 3 2 501.27 484.17 13.59 o -7 3 2 876.83 902.11 23.71 o -5 3 2 3187.11 3043.31 127.05 o -3 3 2 878.13 907.21 27.87 o -1 3 2 5806.86 5818.41 160.24 o 1 3 2 932.51 878.63 26.11 o 3 3 2 13.52 9.55 0.77 o 5 3 2 1976.80 2093.72 34.34 o 7 3 2 65.71 68.04 2.34 o 9 3 2 268.87 259.55 7.97 o 11 3 2 402.22 387.52 11.31 o 13 3 2 71.98 69.86 4.02 o 15 3 2 286.83 290.10 9.50 o 17 3 2 11.28 9.38 4.01 o -18 4 2 379.02 396.54 14.71 o -16 4 2 238.15 226.75 9.54 o -14 4 2 24.69 25.33 2.33 o -12 4 2 305.39 324.25 8.62 o -10 4 2 485.78 481.07 13.79 o -8 4 2 2337.72 2396.21 61.14 o -6 4 2 10.16 9.50 1.33 o -4 4 2 212.45 183.16 4.84 o -2 4 2 4754.66 4985.91 132.65 o 0 4 2 1011.29 1065.34 27.84 o 2 4 2 1744.71 1853.97 53.11 o 4 4 2 3912.13 4007.12 77.75 o 6 4 2 543.70 528.97 11.69 o 8 4 2 2763.68 2830.90 54.39 o 10 4 2 155.27 157.49 4.69 o 12 4 2 4.09 7.49 2.89 o 14 4 2 750.52 767.98 21.13 o 16 4 2 16.62 17.11 3.71 o -17 5 2 10.11 13.67 4.88 o -15 5 2 325.34 328.97 10.90 o -13 5 2 1.44 -0.92 1.86 o -11 5 2 546.54 558.30 15.86 o -9 5 2 9.88 12.67 1.95 o -7 5 2 24.36 25.69 2.91 o -5 5 2 561.42 513.18 12.82 o -3 5 2 64.40 62.02 4.80 o -1 5 2 1482.10 1480.57 38.26 o 1 5 2 543.65 521.40 14.82 o 3 5 2 96.12 101.80 4.52 o 5 5 2 1727.78 1788.69 39.31 o 7 5 2 300.70 299.19 8.32 o 9 5 2 398.63 392.65 10.62 o 11 5 2 388.10 384.92 9.39 o 13 5 2 108.68 114.97 5.79 o -14 6 2 44.07 47.75 5.59 o -12 6 2 337.27 365.85 11.74 o -10 6 2 5.59 4.73 2.22 o -8 6 2 1541.67 1496.55 46.82 o -6 6 2 183.60 172.00 13.49 o -4 6 2 280.92 294.61 9.84 o -2 6 2 1780.60 1803.55 63.88 o 0 6 2 318.54 306.26 9.70 o 2 6 2 318.39 314.04 10.08 o 4 6 2 541.01 549.42 18.76 o 6 6 2 1.46 -0.90 1.91 o 8 6 2 442.33 457.40 12.29 o 10 6 2 1.37 0.41 2.15 o 12 6 2 8.90 11.61 2.91 o -11 7 2 356.59 351.51 14.53 o -9 7 2 81.29 87.17 6.28 o -7 7 2 126.25 114.65 6.86 o -5 7 2 406.79 396.07 14.88 o -3 7 2 72.65 68.44 5.96 o -1 7 2 432.46 441.63 18.84 o 1 7 2 96.95 95.11 6.97 o 3 7 2 1.00 4.03 2.66 o 5 7 2 211.20 227.08 7.40 o 7 7 2 3.27 6.32 2.56 o 9 7 2 17.91 26.87 4.75 o -8 8 2 237.10 225.93 13.02 o -6 8 2 5.78 6.41 5.26 o -4 8 2 24.82 31.05 7.06 o -2 8 2 411.05 403.01 26.25 o 0 8 2 61.17 53.39 8.31 o 2 8 2 150.35 153.15 13.50 o 4 8 2 228.83 274.91 10.94 o -20 0 3 193.37 183.02 12.26 o -18 0 3 553.33 476.50 24.05 o -16 0 3 153.75 144.34 9.54 o -14 0 3 23.24 11.58 3.12 o -12 0 3 3472.37 3393.64 142.62 o -10 0 3 1581.73 1602.97 51.30 o -8 0 3 813.30 980.51 31.76 o -6 0 3 256.89 182.39 20.30 o -4 0 3 1661.15 1811.21 57.44 o -2 0 3 4384.04 4525.13 365.84 o 0 0 3 199.15 269.36 14.46 o 2 0 3 5.64 10.63 1.25 o 4 0 3 5267.79 5621.40 134.72 o 6 0 3 1293.20 1473.40 36.05 o 8 0 3 2037.40 2157.93 52.28 o 10 0 3 999.31 981.01 24.58 o 12 0 3 482.04 463.82 12.60 o 14 0 3 1619.55 1546.35 67.61 o 16 0 3 66.42 64.08 7.10 o -21 1 3 18.74 22.36 3.84 o -19 1 3 541.61 487.20 22.08 o -17 1 3 6.64 2.86 1.75 o -15 1 3 726.88 639.61 21.20 o -13 1 3 2300.52 2180.54 65.76 o -11 1 3 520.22 546.01 15.02 o -9 1 3 520.75 467.36 12.88 o -7 1 3 24.33 15.45 1.41 o -5 1 3 475.45 480.10 12.76 o -3 1 3 25754.37 25495.26 1214.98 o -1 1 3 38.91 36.61 1.31 o 1 1 3 1774.02 1846.17 46.67 o 3 1 3 892.94 1128.81 24.64 o 5 1 3 4089.10 4738.77 90.17 o 7 1 3 4514.97 4742.91 85.84 o 9 1 3 20.60 17.76 1.20 o 11 1 3 2770.66 2958.32 62.04 o 13 1 3 22.11 20.28 2.05 o 15 1 3 1.72 1.15 3.70 o 17 1 3 703.90 681.59 33.58 o -20 2 3 6.25 10.54 4.59 o -18 2 3 116.64 109.31 4.91 o -16 2 3 8.76 10.43 1.96 o -14 2 3 2.43 0.69 1.81 o -12 2 3 3428.80 3585.99 90.85 o -10 2 3 3355.83 3562.83 89.98 o -8 2 3 566.74 557.80 15.22 o -6 2 3 6488.14 6649.60 146.42 o -4 2 3 1907.85 1985.70 52.41 o -2 2 3 16308.75 14209.47 461.42 o 0 2 3 2895.74 2670.84 66.76 o 2 2 3 979.05 974.43 26.25 o 4 2 3 3734.94 3840.17 82.27 o 6 2 3 115.64 113.29 3.13 o 8 2 3 243.15 234.97 5.56 o 10 2 3 39.37 35.98 2.55 o 12 2 3 5.23 6.06 1.92 o 14 2 3 592.64 568.58 15.83 o 16 2 3 2.20 1.97 2.91 o -19 3 3 285.69 286.66 13.27 o -17 3 3 11.35 7.14 2.18 o -15 3 3 420.30 403.48 16.58 o -13 3 3 1376.12 1419.53 37.36 o -11 3 3 362.59 390.76 11.50 o -9 3 3 760.94 741.27 20.01 o -7 3 3 259.79 269.14 6.93 o -5 3 3 754.13 714.83 16.67 o -3 3 3 13283.51 12722.90 221.00 o -1 3 3 539.07 518.98 10.71 o 1 3 3 2164.11 2231.99 43.53 o 3 3 3 140.52 147.91 3.94 o 5 3 3 1686.33 1775.87 45.65 o 7 3 3 2005.97 2049.97 44.91 o 9 3 3 95.24 89.28 4.08 o 11 3 3 1399.25 1428.68 36.12 o 13 3 3 2.65 1.66 2.08 o 15 3 3 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