#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/58/2225893.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_2225893_Fobs loop_ _publ_author_name 'Yin, Ming' 'Wu, Shao-Tong' _publ_section_title ; 2-Methylpiperazinediium tetrachloridozincate(II) ; _journal_coeditor_code HY2296 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m515 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.353 _cell_angle_gamma 90.000 _cell_length_a 8.4183 _cell_length_b 14.9392 _cell_length_c 9.8303 _exptl_crystal_F_000 624.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file hy2296Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 111 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 200.10 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 15363.41 17338.54 378.00 o 4 0 0 21.95 71.84 4.79 o 6 0 0 439.28 504.77 18.53 o 8 0 0 3376.13 3391.98 120.96 o 10 0 0 990.35 944.69 57.56 o 2 1 0 1132.57 1181.31 14.31 o 3 1 0 5218.81 5450.36 84.26 o 4 1 0 17155.62 18014.91 334.26 o 5 1 0 12748.23 13548.79 275.86 o 6 1 0 1646.19 1776.96 37.53 o 7 1 0 1429.20 1418.69 33.77 o 8 1 0 330.25 307.43 11.56 o 9 1 0 0.06 10.08 6.36 o 10 1 0 16.72 32.92 10.50 o 1 2 0 34447.36 33258.29 299.23 o 2 2 0 215.44 212.58 3.98 o 3 2 0 24.68 33.78 5.12 o 4 2 0 171.22 196.90 8.48 o 5 2 0 1218.64 1410.89 39.71 o 6 2 0 7.19 29.46 3.53 o 7 2 0 15.90 22.76 4.68 o 8 2 0 113.84 107.54 9.02 o 9 2 0 1986.82 1917.58 53.44 o 10 2 0 10.45 8.15 8.13 o 1 3 0 19.69 24.02 2.90 o 2 3 0 1772.99 2076.94 26.30 o 3 3 0 0.96 1.06 2.11 o 4 3 0 4379.75 4529.98 84.56 o 5 3 0 1381.64 1571.11 33.82 o 6 3 0 27.14 41.60 3.75 o 7 3 0 53.23 54.60 5.55 o 8 3 0 7.01 1.96 3.31 o 9 3 0 6.33 10.50 5.27 o 10 3 0 12.43 9.69 7.59 o 0 4 0 11432.37 10859.10 292.96 o 1 4 0 53.97 49.21 2.91 o 2 4 0 5610.57 5964.78 76.98 o 3 4 0 1.07 8.66 3.40 o 4 4 0 44.54 75.15 3.73 o 5 4 0 596.71 629.19 15.42 o 6 4 0 330.33 325.27 11.03 o 7 4 0 3.40 0.00 3.16 o 8 4 0 298.88 305.58 13.95 o 9 4 0 32.33 31.57 11.90 o 10 4 0 21.54 9.66 10.18 o 1 5 0 1730.41 1622.48 27.64 o 2 5 0 276.91 224.22 7.28 o 3 5 0 426.94 422.33 7.50 o 4 5 0 341.02 318.53 12.63 o 5 5 0 1591.28 1616.02 35.44 o 6 5 0 28.93 36.10 4.64 o 7 5 0 79.85 92.84 7.12 o 8 5 0 48.60 60.09 6.92 o 9 5 0 144.13 128.65 10.07 o 0 6 0 11530.98 12680.53 459.80 o 1 6 0 1437.92 1310.62 20.43 o 2 6 0 1369.86 1293.45 27.02 o 3 6 0 33.42 27.04 2.14 o 4 6 0 37.10 47.15 6.15 o 5 6 0 0.85 7.33 3.24 o 6 6 0 341.35 321.06 11.72 o 7 6 0 304.23 298.22 12.95 o 8 6 0 608.22 600.18 22.57 o 9 6 0 496.17 553.08 23.48 o 1 7 0 78.16 74.17 3.89 o 2 7 0 1478.39 1304.71 40.41 o 3 7 0 991.33 962.45 15.98 o 4 7 0 14516.83 14972.69 311.51 o 5 7 0 1440.32 1387.19 29.97 o 6 7 0 1265.26 1209.55 62.41 o 7 7 0 514.55 545.54 19.87 o 8 7 0 404.76 435.28 18.51 o 9 7 0 50.08 42.98 7.51 o 0 8 0 2731.14 2253.22 101.09 o 1 8 0 15382.74 15649.87 321.99 o 2 8 0 284.90 305.51 10.70 o 3 8 0 5072.11 4689.95 183.49 o 4 8 0 490.76 533.90 15.14 o 5 8 0 264.04 197.98 7.47 o 6 8 0 542.60 577.78 16.26 o 7 8 0 396.26 413.06 16.84 o 8 8 0 122.37 159.65 10.68 o 9 8 0 1277.93 1218.12 53.06 o 1 9 0 775.86 688.18 15.60 o 2 9 0 1567.31 1478.60 37.74 o 3 9 0 1268.17 1304.92 31.39 o 4 9 0 3271.30 3051.30 129.64 o 5 9 0 4847.49 4743.19 165.23 o 6 9 0 1858.30 1732.16 55.30 o 7 9 0 752.50 682.14 23.29 o 8 9 0 20.81 15.38 9.28 o 9 9 0 1.95 0.00 8.40 o 0 10 0 8504.67 7679.36 538.22 o 1 10 0 20.37 41.84 7.38 o 2 10 0 837.29 806.11 24.44 o 3 10 0 0.97 1.21 3.87 o 4 10 0 45.67 61.57 7.13 o 5 10 0 61.99 89.05 7.70 o 6 10 0 137.64 127.18 9.92 o 7 10 0 111.26 102.76 8.88 o 8 10 0 297.84 277.18 19.62 o 1 11 0 95.54 90.60 10.73 o 2 11 0 84.96 103.93 6.37 o 3 11 0 84.32 92.80 6.11 o 4 11 0 1350.09 1522.01 44.21 o 5 11 0 246.92 227.45 12.01 o 6 11 0 23.94 31.70 6.66 o 7 11 0 6.57 2.20 5.91 o 8 11 0 31.45 57.85 10.55 o 0 12 0 1114.20 1082.79 48.49 o 1 12 0 48.24 43.20 5.96 o 2 12 0 12.39 13.96 6.51 o 3 12 0 24.41 22.24 5.77 o 4 12 0 18.08 31.26 5.58 o 5 12 0 273.77 264.38 13.33 o 6 12 0 3.43 4.91 6.82 o 7 12 0 39.46 54.48 9.90 o 1 13 0 12.13 20.57 5.68 o 2 13 0 9.81 23.04 5.76 o 3 13 0 42.26 24.67 5.26 o 4 13 0 85.20 97.88 8.44 o 5 13 0 284.71 279.32 15.20 o 6 13 0 3.71 5.58 5.58 o 7 13 0 34.71 22.37 11.48 o 0 14 0 816.27 792.03 44.06 o 1 14 0 36.38 49.46 8.07 o 2 14 0 13.87 0.50 5.28 o 3 14 0 31.20 38.65 5.66 o 4 14 0 149.89 187.58 12.24 o 5 14 0 4.22 0.00 5.39 o 6 14 0 3.46 1.49 5.44 o 1 15 0 275.03 276.78 18.28 o 2 15 0 483.30 467.91 24.92 o 3 15 0 401.45 420.83 23.36 o 4 15 0 3.35 3.00 6.43 o 5 15 0 637.97 688.12 36.48 o 6 15 0 24.70 68.37 13.75 o 0 16 0 1245.24 1262.84 98.68 o 1 16 0 104.97 128.80 12.62 o 2 16 0 861.09 913.76 43.75 o 3 16 0 257.34 286.09 20.61 o 4 16 0 53.01 76.02 11.49 o 5 16 0 0.16 0.39 8.36 o 1 17 0 21.90 31.89 9.27 o 2 17 0 98.78 91.98 13.24 o 3 17 0 303.95 278.58 21.71 o 4 17 0 415.08 415.28 31.09 o 0 18 0 50.70 78.80 20.31 o 1 18 0 222.43 223.12 19.45 o 2 18 0 2.70 4.45 8.11 o -9 0 1 895.14 895.49 39.26 o -7 0 1 520.99 456.67 18.86 o -5 0 1 661.90 636.96 17.88 o -3 0 1 40038.59 42374.63 1003.06 o -1 0 1 8361.12 9272.01 126.56 o 1 0 1 868.12 1075.00 18.67 o 3 0 1 360.71 398.57 8.57 o 5 0 1 1125.24 1129.01 40.02 o 7 0 1 1286.43 1350.04 59.30 o 9 0 1 3364.27 3532.23 181.88 o -10 1 1 8.41 2.57 11.08 o -9 1 1 0.29 1.52 3.44 o -8 1 1 880.37 860.13 24.23 o -7 1 1 1817.39 1911.12 44.50 o -6 1 1 4157.12 4191.95 86.30 o -5 1 1 1548.52 1498.65 29.22 o -4 1 1 8740.00 8971.29 151.41 o -3 1 1 592.71 574.77 8.37 o -2 1 1 3274.99 3463.93 43.01 o -1 1 1 855.28 881.67 12.71 o 1 1 1 1911.71 1999.11 25.34 o 2 1 1 13326.72 14361.28 165.21 o 3 1 1 3729.75 3935.07 109.82 o 4 1 1 18180.85 19104.62 390.43 o 5 1 1 4288.52 4491.89 92.46 o 6 1 1 567.33 577.28 15.27 o 7 1 1 58.91 78.23 11.42 o 8 1 1 45.76 68.06 10.01 o 9 1 1 102.59 80.57 8.18 o 10 1 1 76.03 87.08 10.86 o -10 2 1 208.71 222.66 19.19 o -9 2 1 43.68 51.55 5.97 o -8 2 1 858.18 879.80 25.17 o -7 2 1 8.52 10.69 3.46 o -6 2 1 18.47 27.35 3.56 o -5 2 1 3.43 6.21 2.40 o -4 2 1 957.30 933.78 15.80 o -3 2 1 755.50 770.80 10.89 o -2 2 1 9194.77 9573.45 135.70 o -1 2 1 4215.23 4251.60 54.42 o 0 2 1 9799.50 10405.06 141.50 o 1 2 1 2170.32 2203.65 19.20 o 2 2 1 1857.18 1909.87 35.93 o 3 2 1 2.06 1.54 1.32 o 4 2 1 2008.02 2135.75 34.89 o 5 2 1 5.92 16.05 2.62 o 6 2 1 257.14 261.77 8.11 o 7 2 1 0.58 4.18 3.05 o 8 2 1 941.08 976.49 31.01 o 9 2 1 138.27 129.13 10.40 o 10 2 1 246.93 242.92 15.93 o -10 3 1 0.56 0.00 6.78 o -9 3 1 662.61 666.17 22.94 o -8 3 1 4.06 3.45 3.63 o -7 3 1 1390.58 1322.48 31.60 o -6 3 1 102.77 99.18 5.08 o -5 3 1 5296.24 5179.80 97.99 o -4 3 1 539.88 523.31 9.93 o -3 3 1 840.28 814.06 11.91 o -2 3 1 451.20 445.35 7.87 o -1 3 1 3799.83 4304.33 51.99 o 0 3 1 1634.34 1605.35 33.11 o 1 3 1 76.32 70.00 3.27 o 2 3 1 35.47 22.76 1.25 o 3 3 1 19.52 21.04 1.79 o 4 3 1 909.91 878.57 22.95 o 5 3 1 4911.76 4913.37 92.84 o 6 3 1 177.49 171.57 6.42 o 7 3 1 149.13 151.89 7.04 o 8 3 1 6.09 8.78 4.00 o 9 3 1 48.04 54.85 7.45 o 10 3 1 1.41 2.70 6.06 o -10 4 1 74.94 81.02 13.11 o -9 4 1 460.27 425.90 16.12 o -8 4 1 76.85 88.83 6.39 o -7 4 1 67.54 70.21 5.18 o -6 4 1 23.72 29.26 3.70 o -5 4 1 3738.71 3894.40 85.28 o -4 4 1 1545.58 1562.86 26.89 o -3 4 1 1489.86 1475.69 50.51 o -2 4 1 1634.58 1688.71 31.10 o -1 4 1 1652.10 1569.50 20.80 o 0 4 1 1568.51 1601.14 33.36 o 1 4 1 3638.14 3175.67 82.04 o 2 4 1 113.04 107.25 3.62 o 3 4 1 1394.12 1457.57 20.76 o 4 4 1 1585.75 1550.99 34.90 o 5 4 1 71.40 74.37 4.64 o 6 4 1 324.90 310.43 10.14 o 7 4 1 147.23 147.96 6.94 o 8 4 1 8.28 4.07 4.33 o 9 4 1 546.63 555.16 22.85 o 10 4 1 53.56 55.17 11.30 o -9 5 1 12.43 21.44 5.38 o -8 5 1 32.22 30.03 4.51 o -7 5 1 123.07 142.52 7.43 o -6 5 1 1113.59 1131.84 27.26 o -5 5 1 242.74 256.68 7.78 o -4 5 1 5307.29 5377.21 96.98 o -3 5 1 53.39 62.20 3.51 o -2 5 1 803.40 736.23 10.68 o -1 5 1 7.37 13.01 2.35 o 0 5 1 8390.87 8502.57 119.64 o 1 5 1 226.61 201.55 9.62 o 2 5 1 1206.10 1172.62 14.55 o 3 5 1 115.77 94.44 2.81 o 4 5 1 3820.65 3764.98 64.70 o 5 5 1 394.11 372.66 11.23 o 6 5 1 491.85 461.77 12.69 o 7 5 1 0.21 0.09 2.91 o 8 5 1 661.67 662.59 24.10 o 9 5 1 3.79 0.00 4.60 o -9 6 1 278.97 274.28 17.25 o -8 6 1 149.54 168.66 8.99 o -7 6 1 13.40 18.65 4.05 o -6 6 1 20.71 31.66 4.05 o -5 6 1 253.98 225.59 7.76 o -4 6 1 10.37 23.29 3.57 o -3 6 1 547.48 561.08 10.38 o -2 6 1 1417.07 1398.75 20.76 o -1 6 1 2297.86 2309.52 30.61 o 0 6 1 12552.70 12393.83 164.38 o 1 6 1 1934.72 1933.92 35.94 o 2 6 1 881.08 945.07 16.50 o 3 6 1 16.04 17.94 1.91 o 4 6 1 1030.90 1052.70 19.77 o 5 6 1 20.20 38.49 3.49 o 6 6 1 455.22 444.32 12.86 o 7 6 1 4.73 23.80 4.58 o 8 6 1 460.51 533.03 21.45 o 9 6 1 524.02 515.80 28.23 o -9 7 1 11.08 0.00 7.41 o -8 7 1 120.24 123.91 8.58 o -7 7 1 2591.02 2683.90 70.09 o -6 7 1 175.47 172.24 7.76 o -5 7 1 3581.57 3648.34 76.74 o -4 7 1 208.68 203.88 6.56 o -3 7 1 9.46 19.54 2.21 o -2 7 1 151.45 140.45 4.29 o -1 7 1 2.01 10.02 2.27 o 0 7 1 1243.09 1177.15 15.22 o 1 7 1 4611.81 4676.52 97.07 o 2 7 1 1592.91 1663.00 43.78 o 3 7 1 2093.31 2234.39 46.06 o 4 7 1 125.58 126.47 6.53 o 5 7 1 5791.79 5684.88 118.68 o 6 7 1 20.83 20.40 3.65 o 7 7 1 230.96 224.00 9.68 o 8 7 1 66.50 60.09 7.33 o 9 7 1 0.09 9.02 6.66 o -9 8 1 8.87 18.68 11.36 o -8 8 1 335.97 355.57 14.91 o -7 8 1 177.25 191.49 9.69 o -6 8 1 314.24 343.92 14.41 o -5 8 1 398.99 356.47 10.96 o -4 8 1 2173.00 2210.38 50.10 o -3 8 1 432.09 390.67 9.07 o -2 8 1 10173.46 9808.36 190.75 o -1 8 1 599.16 616.57 24.20 o 0 8 1 15666.60 15059.38 287.21 o 1 8 1 1508.57 1568.88 29.27 o 2 8 1 164.85 176.29 8.73 o 3 8 1 295.64 272.46 8.75 o 4 8 1 202.34 175.81 8.71 o 5 8 1 161.74 139.16 7.65 o 6 8 1 1065.51 1078.75 27.09 o 7 8 1 0.56 13.71 6.21 o 8 8 1 1267.65 1353.38 46.44 o 9 8 1 122.55 166.64 14.88 o -9 9 1 246.29 233.96 20.60 o -8 9 1 316.42 309.42 16.02 o -7 9 1 814.74 726.52 22.82 o -6 9 1 652.28 647.63 21.70 o -5 9 1 574.52 532.77 18.08 o -4 9 1 2478.78 2582.15 53.70 o -3 9 1 280.89 265.55 9.25 o -2 9 1 703.92 678.61 20.49 o -1 9 1 166.07 137.89 5.92 o 0 9 1 34.16 39.75 4.14 o 1 9 1 2429.01 2379.66 47.43 o 2 9 1 1957.69 2094.27 130.53 o 3 9 1 3023.11 2956.94 67.06 o 4 9 1 3528.54 3656.65 91.38 o 5 9 1 919.29 920.96 28.08 o 6 9 1 51.49 54.06 5.82 o 7 9 1 18.36 46.75 9.61 o 8 9 1 130.20 163.73 14.32 o 9 9 1 23.17 28.83 9.26 o -8 10 1 0.41 0.00 6.14 o -7 10 1 3.49 1.85 4.71 o -6 10 1 7.31 8.83 4.91 o -5 10 1 44.61 46.98 6.38 o -4 10 1 89.59 98.34 7.08 o -3 10 1 2433.89 2379.00 58.17 o -2 10 1 88.69 83.29 7.54 o -1 10 1 3413.04 3438.21 89.73 o 0 10 1 81.47 96.62 6.06 o 1 10 1 2188.71 2068.52 45.45 o 2 10 1 290.31 301.52 17.01 o 3 10 1 39.20 66.91 7.15 o 4 10 1 63.58 67.15 5.90 o 5 10 1 88.23 64.47 7.86 o 6 10 1 3.49 20.76 9.57 o 7 10 1 124.91 135.23 12.50 o 8 10 1 19.45 0.00 6.06 o -8 11 1 47.77 45.84 9.19 o -7 11 1 281.94 260.68 15.54 o -6 11 1 74.21 63.30 7.69 o -5 11 1 243.31 285.60 13.48 o -4 11 1 406.79 393.96 15.27 o -3 11 1 39.92 47.69 5.22 o -2 11 1 290.54 273.41 10.51 o -1 11 1 726.43 725.87 18.38 o 0 11 1 358.07 338.17 10.04 o 1 11 1 242.29 228.31 10.84 o 2 11 1 15.98 25.38 5.15 o 3 11 1 74.22 87.90 6.25 o 4 11 1 435.45 368.41 14.46 o 5 11 1 669.10 641.14 22.94 o 6 11 1 105.41 86.41 11.55 o 7 11 1 5.78 8.34 6.14 o 8 11 1 75.77 109.71 13.19 o -7 12 1 196.84 215.19 14.71 o -6 12 1 110.72 71.12 8.53 o -5 12 1 130.74 114.90 10.70 o -4 12 1 148.13 119.65 8.91 o -3 12 1 373.18 381.81 18.61 o -2 12 1 141.49 114.00 7.14 o -1 12 1 1.21 9.65 5.35 o 0 12 1 2460.19 2396.87 74.19 o 1 12 1 32.37 31.55 5.99 o 2 12 1 7.41 21.49 4.95 o 3 12 1 31.00 47.75 6.24 o 4 12 1 505.92 640.97 22.98 o 5 12 1 92.70 107.07 8.36 o 6 12 1 3.99 7.24 6.45 o 7 12 1 11.27 25.17 8.16 o -7 13 1 40.23 33.51 10.62 o -6 13 1 38.65 35.98 8.14 o -5 13 1 195.59 188.53 12.66 o -4 13 1 585.33 667.02 24.95 o -3 13 1 452.01 443.25 16.33 o -2 13 1 0.16 11.47 4.02 o -1 13 1 572.20 557.28 22.44 o 0 13 1 32.33 47.80 6.88 o 1 13 1 38.13 55.14 8.39 o 2 13 1 493.38 466.72 20.33 o 3 13 1 5.32 6.50 3.49 o 4 13 1 804.21 815.70 29.32 o 5 13 1 168.81 161.13 13.72 o 6 13 1 0.67 9.25 7.12 o 7 13 1 67.17 69.91 11.45 o -6 14 1 79.91 89.91 11.48 o -5 14 1 141.98 131.51 13.39 o -4 14 1 50.45 57.75 7.51 o -3 14 1 426.57 426.68 22.80 o -2 14 1 22.28 23.77 7.02 o -1 14 1 790.61 751.69 32.18 o 0 14 1 102.83 96.86 10.77 o 1 14 1 810.79 811.23 37.86 o 2 14 1 149.90 160.55 14.69 o 3 14 1 54.69 59.09 9.14 o 4 14 1 9.99 0.00 4.99 o 5 14 1 8.40 2.14 7.30 o 6 14 1 5.78 7.73 7.09 o -5 15 1 0.06 2.17 6.08 o -4 15 1 543.40 565.26 31.97 o -3 15 1 5.14 5.48 6.34 o -2 15 1 1.30 0.00 6.70 o -1 15 1 166.40 140.48 12.61 o 0 15 1 29.39 46.02 8.72 o 1 15 1 68.23 52.42 9.02 o 2 15 1 413.14 408.05 22.20 o 3 15 1 0.40 13.46 7.54 o 4 15 1 853.02 806.78 37.82 o 5 15 1 38.50 68.53 10.12 o -5 16 1 97.88 121.72 15.26 o -4 16 1 1.82 0.00 11.51 o -3 16 1 425.55 433.05 26.37 o -2 16 1 11.38 13.98 8.89 o -1 16 1 749.07 745.28 36.20 o 0 16 1 578.00 578.81 32.08 o 1 16 1 387.86 386.01 40.60 o 2 16 1 1.98 0.00 9.65 o 3 16 1 0.98 6.37 9.34 o 4 16 1 105.66 144.27 14.66 o 5 16 1 209.27 207.99 22.59 o -3 17 1 45.67 68.22 12.16 o -2 17 1 2.28 7.89 7.46 o -1 17 1 0.10 0.00 6.82 o 0 17 1 237.24 270.95 21.37 o 1 17 1 252.06 272.42 24.62 o 2 17 1 220.31 228.95 19.32 o 3 17 1 232.82 241.08 19.37 o -2 18 1 225.01 216.69 19.78 o -1 18 1 6.58 7.07 7.92 o 0 18 1 254.61 233.21 18.66 o 1 18 1 25.61 50.03 11.55 o 2 18 1 30.15 63.22 17.75 o -10 0 2 73.15 83.26 17.25 o -8 0 2 10.99 23.51 5.42 o 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