#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/68/2226808.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_2226808_Fobs loop_ _publ_author_name 'Ru, Zong-ling' _publ_section_title ; (S)-1,2,4-Trimethylpiperazine-1,4-diium tetrachloridozincate(II) ; _journal_coeditor_code BX2289 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1013 _journal_volume 66 _journal_year 2010 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.5197 _cell_length_b 9.7036 _cell_length_c 17.0130 _exptl_crystal_F_000 688.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file bx2289Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' shelxl in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 218.39 _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, z+1/2' '-x, y+1/2, -z+1/2' '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 2 0 0 689.21 753.14 34.22 o 4 0 0 2595.11 2407.47 47.97 o 6 0 0 6810.51 6498.15 157.06 o 8 0 0 1576.03 1599.30 55.61 o 10 0 0 437.78 460.88 71.73 o 1 1 0 18525.04 16667.93 138.38 o 2 1 0 5621.16 6072.58 59.94 o 3 1 0 389.47 476.53 8.83 o 4 1 0 2075.64 2148.53 31.34 o 5 1 0 2463.45 2513.72 41.61 o 6 1 0 1722.07 1724.92 46.18 o 7 1 0 2648.30 2587.05 52.78 o 8 1 0 368.62 343.07 14.75 o 9 1 0 513.89 528.46 19.71 o 10 1 0 50.66 27.76 20.30 o 11 1 0 329.26 408.03 53.63 o 0 2 0 39972.91 34363.98 556.95 o 1 2 0 0.15 30.16 3.57 o 2 2 0 37973.21 34088.84 377.06 o 3 2 0 1478.91 1507.51 21.41 o 4 2 0 6188.66 6056.30 85.84 o 5 2 0 1417.10 1386.67 25.27 o 6 2 0 7040.95 7094.09 124.41 o 7 2 0 464.63 476.38 16.64 o 8 2 0 269.64 243.43 12.93 o 9 2 0 240.63 213.55 12.80 o 10 2 0 27.83 27.40 19.60 o 1 3 0 6657.89 7159.65 86.47 o 2 3 0 262.42 285.84 8.16 o 3 3 0 8934.79 9040.65 121.17 o 4 3 0 1852.40 1855.28 30.53 o 5 3 0 1396.11 1426.07 28.80 o 6 3 0 111.86 103.07 7.67 o 7 3 0 3604.85 3652.83 77.55 o 8 3 0 9.99 6.75 5.08 o 9 3 0 6.54 10.24 6.28 o 10 3 0 22.56 11.09 17.31 o 0 4 0 18409.63 16626.84 359.50 o 1 4 0 1134.38 1119.67 17.32 o 2 4 0 12434.11 13042.73 164.65 o 3 4 0 1232.50 1279.86 22.16 o 4 4 0 4390.74 4654.49 76.63 o 5 4 0 1161.26 1110.44 23.77 o 6 4 0 5372.94 5454.59 107.28 o 7 4 0 685.22 680.69 22.53 o 8 4 0 5.48 8.23 5.60 o 9 4 0 4.33 13.73 7.43 o 10 4 0 156.41 122.26 30.32 o 1 5 0 2961.01 2890.39 42.02 o 2 5 0 380.92 420.60 16.23 o 3 5 0 821.66 941.08 18.49 o 4 5 0 1874.36 1952.99 45.85 o 5 5 0 68.86 68.97 7.16 o 6 5 0 3.80 14.43 5.80 o 7 5 0 1378.17 1305.61 34.86 o 8 5 0 75.99 73.05 9.22 o 9 5 0 204.18 199.98 16.65 o 10 5 0 38.83 67.83 32.14 o 0 6 0 11609.59 12112.84 366.74 o 1 6 0 133.81 152.87 11.33 o 2 6 0 121.35 126.83 6.79 o 3 6 0 188.51 157.91 6.87 o 4 6 0 626.18 632.79 16.87 o 5 6 0 206.80 245.63 11.52 o 6 6 0 2288.64 2369.27 55.25 o 7 6 0 0.71 4.11 7.19 o 8 6 0 26.36 49.09 9.65 o 9 6 0 46.59 32.26 10.90 o 1 7 0 1314.81 1219.85 82.13 o 2 7 0 473.12 478.89 14.31 o 3 7 0 1999.05 1988.26 45.55 o 4 7 0 11.74 12.41 6.37 o 5 7 0 1.01 -1.68 4.27 o 6 7 0 495.26 435.45 17.19 o 7 7 0 257.90 257.74 16.67 o 8 7 0 23.46 21.85 10.66 o 9 7 0 73.53 68.24 29.84 o 0 8 0 2473.05 2367.06 96.93 o 1 8 0 2.04 35.00 17.60 o 2 8 0 220.73 230.81 15.53 o 3 8 0 77.86 60.32 10.59 o 4 8 0 1804.64 1744.62 46.80 o 5 8 0 27.26 59.23 10.58 o 6 8 0 222.19 221.77 14.65 o 7 8 0 30.66 47.38 11.25 o 8 8 0 0.21 8.81 9.12 o 1 9 0 624.95 609.95 32.02 o 2 9 0 205.82 211.96 27.09 o 3 9 0 1008.67 1085.22 42.19 o 4 9 0 57.87 96.27 13.68 o 5 9 0 3.06 2.80 9.70 o 6 9 0 0.74 26.00 14.01 o 7 9 0 42.89 71.76 19.20 o 0 10 0 544.71 484.42 44.83 o 1 10 0 0.81 16.03 9.71 o 2 10 0 2.84 22.86 11.91 o 3 10 0 0.20 7.34 8.90 o 4 10 0 212.10 225.48 18.60 o 5 10 0 22.61 25.40 10.03 o 6 10 0 240.98 187.62 18.75 o 1 11 0 89.74 103.09 14.07 o 2 11 0 1.19 6.15 14.53 o 3 11 0 479.60 486.72 30.55 o 4 11 0 23.35 17.92 14.79 o 5 11 0 46.87 71.40 17.03 o 0 12 0 47.15 113.45 34.25 o 1 12 0 3.52 1.66 8.64 o 2 12 0 50.98 53.92 17.25 o 3 12 0 56.89 55.07 15.98 o 2 0 1 1981.47 1949.75 19.60 o 3 0 1 3.95 16.63 3.70 o 4 0 1 4.99 6.21 2.60 o 5 0 1 5087.68 5036.72 75.79 o 6 0 1 1866.72 1825.48 34.86 o 7 0 1 972.40 917.26 22.78 o 8 0 1 1624.63 1568.04 37.92 o 9 0 1 4.46 5.50 5.37 o 10 0 1 29.20 67.01 16.44 o 11 0 1 166.70 152.96 51.30 o -11 1 1 25.86 42.98 25.22 o -10 1 1 37.67 50.34 14.92 o -9 1 1 130.54 134.72 10.50 o -8 1 1 52.94 67.40 7.84 o -7 1 1 642.77 653.27 18.64 o -6 1 1 842.64 880.48 20.12 o -5 1 1 2964.42 2967.28 47.43 o -4 1 1 300.55 324.04 11.75 o -3 1 1 205.66 218.82 5.57 o -2 1 1 675.79 691.14 8.36 o -1 1 1 8831.84 8886.01 52.93 o 1 1 1 8880.23 8932.21 58.86 o 3 1 1 212.44 246.31 9.79 o 4 1 1 346.06 383.90 7.98 o 5 1 1 2990.26 2990.07 47.44 o 6 1 1 852.72 883.67 19.72 o 7 1 1 674.59 645.52 17.75 o 8 1 1 101.01 103.11 8.02 o 9 1 1 151.21 146.30 11.98 o 10 1 1 39.90 98.61 22.37 o 11 1 1 28.54 67.22 59.14 o -10 2 1 0.28 2.84 8.15 o -9 2 1 33.25 46.81 7.95 o -8 2 1 774.11 763.78 23.62 o -7 2 1 691.35 692.96 20.06 o -6 2 1 2082.53 2178.18 55.24 o -5 2 1 5517.24 5610.29 87.05 o -4 2 1 252.12 289.81 7.70 o -3 2 1 608.55 629.68 10.29 o -2 2 1 315.36 294.26 6.98 o -1 2 1 9761.00 9832.48 73.11 o 0 2 1 653.43 608.90 7.64 o 1 2 1 9755.80 9855.04 83.39 o 2 2 1 322.48 321.93 6.43 o 3 2 1 546.24 560.72 9.81 o 4 2 1 199.95 227.70 9.31 o 5 2 1 5359.24 5346.37 86.46 o 6 2 1 2051.73 2018.79 39.68 o 7 2 1 685.60 676.65 19.10 o 8 2 1 771.10 730.16 22.20 o 9 2 1 58.56 55.42 9.67 o 10 2 1 0.04 6.73 13.25 o -10 3 1 36.19 16.46 19.31 o -9 3 1 49.95 62.22 8.52 o -8 3 1 410.90 388.81 17.88 o -7 3 1 234.39 245.82 12.58 o -6 3 1 87.62 84.83 7.49 o -5 3 1 2211.81 2226.11 40.32 o -4 3 1 37.17 37.99 4.61 o -3 3 1 1138.16 1131.02 19.20 o -2 3 1 1080.02 1039.70 14.13 o -1 3 1 8877.32 9170.52 76.08 o 0 3 1 7196.35 7118.64 86.95 o 1 3 1 8953.43 9264.66 123.07 o 2 3 1 1309.44 1288.64 22.93 o 3 3 1 1216.53 1245.94 19.96 o 4 3 1 82.65 87.57 5.09 o 5 3 1 2295.83 2328.03 41.86 o 6 3 1 119.81 119.69 9.31 o 7 3 1 229.21 233.41 11.06 o 8 3 1 516.05 487.48 17.27 o 9 3 1 37.59 27.18 9.11 o 10 3 1 36.35 19.51 10.98 o -10 4 1 2.34 -5.24 14.50 o -9 4 1 95.57 92.10 10.27 o -8 4 1 511.34 509.42 18.57 o -7 4 1 1657.76 1697.92 40.50 o -6 4 1 553.97 558.28 18.54 o -5 4 1 761.44 787.27 18.10 o -4 4 1 116.80 122.34 7.73 o -3 4 1 1399.28 1393.13 21.87 o -2 4 1 5093.75 5334.75 64.72 o -1 4 1 4549.02 4679.95 62.59 o 0 4 1 1005.28 1012.37 14.22 o 1 4 1 4761.44 4797.25 176.14 o 2 4 1 5037.14 5291.67 71.96 o 3 4 1 1326.42 1295.41 25.42 o 4 4 1 151.78 158.71 6.38 o 5 4 1 638.25 633.51 17.84 o 6 4 1 568.81 574.84 17.35 o 7 4 1 1639.49 1666.94 40.65 o 8 4 1 483.74 462.28 18.98 o 9 4 1 115.34 121.18 13.05 o 10 4 1 2.34 30.86 17.43 o -10 5 1 100.47 116.54 21.54 o -9 5 1 98.36 91.36 13.79 o -8 5 1 249.23 238.32 13.81 o -7 5 1 284.02 299.28 14.46 o -6 5 1 269.05 271.01 16.30 o -5 5 1 1177.06 1154.79 29.13 o -4 5 1 11.84 26.80 5.54 o -3 5 1 654.05 698.71 14.36 o -2 5 1 3627.96 3620.20 52.62 o -1 5 1 4136.58 4064.40 58.07 o 0 5 1 15.67 37.78 5.25 o 1 5 1 3963.68 3977.20 100.35 o 2 5 1 4091.65 4126.70 66.10 o 3 5 1 651.58 665.13 15.86 o 4 5 1 36.84 38.66 6.73 o 5 5 1 1342.31 1279.72 28.89 o 6 5 1 347.98 347.78 13.66 o 7 5 1 303.87 327.53 15.06 o 8 5 1 289.07 261.54 15.22 o 9 5 1 122.47 136.68 14.97 o 10 5 1 106.78 152.53 38.32 o -9 6 1 68.29 100.48 13.35 o -8 6 1 112.76 139.68 12.17 o -7 6 1 325.33 320.37 13.78 o -6 6 1 528.87 546.40 17.32 o -5 6 1 1980.83 2044.50 42.32 o -4 6 1 610.76 624.69 17.48 o -3 6 1 2.66 6.97 3.25 o -2 6 1 1329.76 1308.11 21.23 o -1 6 1 1886.02 1813.70 31.55 o 0 6 1 101.74 112.30 15.74 o 1 6 1 2079.64 1987.98 29.23 o 2 6 1 1133.07 1126.01 26.17 o 3 6 1 0.45 9.55 5.43 o 4 6 1 626.97 662.70 16.91 o 5 6 1 1882.29 1978.20 48.40 o 6 6 1 526.80 566.67 22.00 o 7 6 1 290.80 285.20 16.79 o 8 6 1 118.00 135.68 15.81 o 9 6 1 47.70 57.47 15.48 o -9 7 1 61.70 49.82 19.52 o -8 7 1 38.89 45.84 10.27 o -7 7 1 6.97 5.67 5.41 o -6 7 1 445.35 452.15 17.35 o -5 7 1 1966.21 1968.93 46.69 o -4 7 1 1035.77 1042.48 30.50 o -3 7 1 174.72 195.08 11.39 o -2 7 1 109.47 109.95 7.31 o -1 7 1 624.79 613.48 23.65 o 0 7 1 1347.21 1390.17 41.84 o 1 7 1 592.45 551.68 23.11 o 2 7 1 190.00 185.34 8.36 o 3 7 1 196.90 226.79 11.48 o 4 7 1 1028.74 1062.21 36.84 o 5 7 1 1998.85 2046.03 55.32 o 6 7 1 465.09 474.57 17.79 o 7 7 1 13.73 4.99 12.87 o 8 7 1 75.67 109.72 14.37 o 9 7 1 56.62 43.93 14.43 o -8 8 1 127.16 135.39 15.03 o -7 8 1 17.11 10.31 8.34 o -6 8 1 98.66 92.80 11.36 o -5 8 1 703.56 701.67 24.82 o -4 8 1 389.82 372.92 22.26 o -3 8 1 354.30 345.54 14.26 o -2 8 1 793.51 800.47 32.19 o -1 8 1 782.66 748.53 28.12 o 0 8 1 764.82 776.98 30.20 o 1 8 1 650.32 652.56 40.74 o 2 8 1 848.90 814.10 31.85 o 3 8 1 316.63 314.43 18.93 o 4 8 1 355.27 340.52 16.11 o 5 8 1 659.56 681.36 25.97 o 6 8 1 93.24 114.98 13.10 o 7 8 1 26.56 45.48 9.76 o 8 8 1 110.08 83.84 20.54 o -7 9 1 197.14 199.28 22.78 o -6 9 1 1.32 6.63 8.98 o -5 9 1 60.09 55.13 11.22 o -4 9 1 6.08 9.91 9.65 o -3 9 1 359.56 348.78 21.33 o -2 9 1 521.08 577.83 27.02 o -1 9 1 393.25 408.95 25.45 o 0 9 1 535.13 502.71 26.55 o 1 9 1 423.08 410.28 27.50 o 2 9 1 499.29 548.93 27.39 o 3 9 1 383.36 370.65 22.05 o 4 9 1 8.81 15.66 8.12 o 5 9 1 75.60 102.79 12.77 o 6 9 1 4.75 19.94 10.49 o 7 9 1 202.02 229.74 21.05 o -6 10 1 43.24 43.74 17.34 o -5 10 1 49.80 40.81 10.97 o -4 10 1 18.96 36.87 18.64 o -3 10 1 170.33 203.93 21.22 o -2 10 1 554.14 577.60 31.55 o -1 10 1 271.60 254.08 22.92 o 0 10 1 13.21 20.18 8.75 o 1 10 1 297.64 300.19 21.97 o 2 10 1 516.20 524.07 46.02 o 3 10 1 174.68 201.22 16.87 o 4 10 1 21.05 16.22 10.48 o 5 10 1 30.33 18.31 10.40 o 6 10 1 36.68 62.35 19.75 o -5 11 1 193.74 178.77 23.71 o -4 11 1 77.41 59.35 14.15 o -3 11 1 32.28 26.36 22.33 o -2 11 1 186.64 225.23 20.30 o -1 11 1 185.28 144.78 18.76 o 0 11 1 56.18 67.31 16.07 o 1 11 1 149.83 162.11 19.72 o 2 11 1 232.31 249.62 24.95 o 3 11 1 30.05 30.14 11.99 o 4 11 1 61.12 90.82 15.19 o 5 11 1 207.15 205.95 22.25 o -3 12 1 1.01 14.08 12.63 o -2 12 1 65.88 102.29 19.53 o -1 12 1 35.33 34.53 12.47 o 0 12 1 12.13 24.31 11.67 o 1 12 1 50.59 60.67 19.07 o 2 12 1 60.11 65.09 22.35 o 3 12 1 2.04 7.66 9.66 o 1 0 2 2875.13 3315.69 27.99 o 2 0 2 171.80 187.13 4.42 o 3 0 2 65.37 73.23 2.56 o 4 0 2 43.14 39.17 5.13 o 5 0 2 305.87 294.22 10.15 o 6 0 2 94.02 85.24 5.82 o 7 0 2 1073.81 1052.70 25.18 o 8 0 2 12.98 19.28 5.61 o 9 0 2 473.75 515.27 28.29 o 10 0 2 103.25 114.95 19.82 o 11 0 2 260.47 268.76 44.44 o -10 1 2 461.45 491.53 33.78 o -9 1 2 86.45 95.88 11.64 o -8 1 2 25.11 18.55 6.22 o -7 1 2 531.20 514.21 15.89 o -6 1 2 2341.59 2292.39 42.50 o -5 1 2 2235.76 2135.02 35.29 o -4 1 2 1423.98 1371.22 21.06 o -3 1 2 2093.89 2108.14 24.48 o -2 1 2 58.53 67.82 2.10 o -1 1 2 27.89 25.49 1.85 o 0 1 2 2300.35 2621.58 30.12 o 1 1 2 27.48 29.49 1.89 o 2 1 2 80.50 90.76 3.57 o 3 1 2 2103.08 2066.84 26.06 o 4 1 2 1422.71 1370.55 20.15 o 5 1 2 2235.31 2136.62 35.20 o 6 1 2 2281.43 2194.96 40.28 o 7 1 2 536.26 518.13 15.40 o 8 1 2 28.35 52.00 8.51 o 9 1 2 85.61 100.64 12.75 o 10 1 2 469.16 469.38 30.77 o -10 2 2 62.58 113.06 15.49 o -9 2 2 10.83 11.43 14.85 o -8 2 2 27.80 33.08 9.73 o -7 2 2 1585.85 1596.60 37.61 o -6 2 2 628.80 604.39 16.76 o -5 2 2 405.57 410.49 10.39 o -4 2 2 1066.04 1064.17 17.77 o -3 2 2 8522.58 8637.52 104.60 o -2 2 2 2088.49 2143.75 22.03 o -1 2 2 144.82 187.69 3.42 o 0 2 2 51.24 52.43 3.18 o 2 2 2 2078.64 2163.24 29.42 o 3 2 2 8660.96 8676.65 109.27 o 4 2 2 1070.11 1067.49 18.62 o 5 2 2 412.35 388.35 12.37 o 6 2 2 627.08 574.45 15.31 o 7 2 2 1555.13 1563.44 35.89 o 8 2 2 30.29 25.68 5.96 o 9 2 2 21.37 18.82 8.85 o 10 2 2 62.28 61.88 13.53 o -10 3 2 130.33 161.68 22.19 o -9 3 2 31.03 34.56 8.80 o -8 3 2 104.48 96.88 9.24 o -7 3 2 512.19 494.56 16.84 o -6 3 2 1126.76 1169.14 25.95 o -5 3 2 90.51 91.35 6.48 o -4 3 2 5224.58 5182.10 77.01 o -3 3 2 72.97 78.79 5.35 o -2 3 2 2803.22 2854.90 32.73 o -1 3 2 374.68 357.16 5.58 o 0 3 2 572.21 581.44 10.22 o 1 3 2 378.17 386.90 11.08 o 2 3 2 2764.12 2849.18 39.36 o 3 3 2 69.58 78.41 5.08 o 4 3 2 5123.97 5142.51 79.73 o 5 3 2 93.09 101.68 6.81 o 6 3 2 1017.51 1062.23 26.11 o 7 3 2 501.15 493.41 17.04 o 8 3 2 119.65 118.76 9.35 o 9 3 2 30.04 18.87 11.28 o 10 3 2 149.08 131.51 18.37 o -10 4 2 42.13 28.61 34.40 o -9 4 2 197.73 189.19 16.08 o -8 4 2 377.39 357.57 16.31 o -7 4 2 393.52 384.69 15.72 o -6 4 2 275.01 279.32 12.30 o -5 4 2 108.18 116.60 6.95 o -4 4 2 939.44 865.12 16.61 o -3 4 2 648.98 596.37 12.10 o -2 4 2 638.94 633.25 10.64 o -1 4 2 3053.90 3264.27 38.75 o 0 4 2 36.66 48.22 2.62 o 1 4 2 3166.58 3443.68 88.36 o 2 4 2 655.30 661.65 12.58 o 3 4 2 758.05 697.62 14.82 o 4 4 2 945.89 867.15 21.43 o 5 4 2 117.05 124.74 7.33 o 6 4 2 280.52 275.54 12.11 o 7 4 2 368.57 386.01 16.64 o 8 4 2 372.66 326.37 19.21 o 9 4 2 218.34 222.13 20.24 o 10 4 2 41.73 16.77 13.17 o -10 5 2 308.69 333.27 37.41 o -9 5 2 4.29 27.56 10.39 o -8 5 2 32.19 47.36 8.86 o -7 5 2 105.06 103.21 8.68 o -6 5 2 1050.96 1016.27 27.55 o -5 5 2 108.54 101.22 6.82 o -4 5 2 674.73 685.73 15.24 o -3 5 2 20.07 30.76 5.24 o -2 5 2 885.60 974.77 16.43 o -1 5 2 1231.83 1238.58 17.68 o 0 5 2 14063.36 14255.30 197.10 o 1 5 2 1228.51 1318.97 31.31 o 2 5 2 916.78 982.44 15.15 o 3 5 2 18.02 18.27 3.85 o 4 5 2 583.51 599.68 17.71 o 5 5 2 108.70 99.97 9.33 o 6 5 2 942.68 914.97 29.06 o 7 5 2 102.35 98.36 8.79 o 8 5 2 41.87 27.61 9.10 o 9 5 2 3.22 4.60 11.04 o 10 5 2 335.56 306.34 33.18 o -9 6 2 60.03 50.53 15.08 o -8 6 2 35.36 31.65 8.58 o -7 6 2 616.62 587.65 20.21 o -6 6 2 312.21 319.32 13.23 o -5 6 2 20.76 15.74 6.91 o -4 6 2 88.51 80.92 6.41 o 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