#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/98/2229869.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_2229869_Fobs loop_ _publ_author_name 'Kefi, Riadh' 'Lefebvre, Fr\'ed\'eric' 'Zeller, Matthias' 'Ben Nasr, Cherif' _publ_section_title ; 1-(2,5-Dimethylphenyl)piperazine-1,4-diium tetrachloridozincate monohydrate ; _journal_coeditor_code VN2004 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m410 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.314 _cell_angle_gamma 90.000 _cell_length_a 7.0999 _cell_length_b 8.0679 _cell_length_c 29.9325 _exptl_crystal_F_000 856.00 _reflns_d_resolution_high 0.6897 _[local]_cod_data_source_file vn2004Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 11mz011_0m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 263.52 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 185.35 289.58 16.12 o 2 0 0 3.33 21.75 4.08 o 3 0 0 242.13 485.80 15.39 o 4 0 0 6040.62 5794.19 104.57 o 5 0 0 355.61 382.30 17.51 o 6 0 0 687.43 700.74 27.13 o 7 0 0 2383.94 2371.40 61.04 o 8 0 0 450.00 448.68 25.78 o 9 0 0 9.83 10.68 10.06 o 10 0 0 122.92 113.43 19.73 o 1 1 0 9836.62 9944.84 99.79 o 2 1 0 2469.25 2847.57 30.14 o 3 1 0 3993.36 4041.87 43.00 o 4 1 0 549.92 540.93 11.13 o 5 1 0 1223.01 1247.73 24.71 o 6 1 0 1905.44 1849.16 41.41 o 7 1 0 5153.32 5104.75 75.53 o 8 1 0 378.16 360.22 18.70 o 9 1 0 108.58 136.33 13.34 o 10 1 0 276.30 267.59 21.16 o 0 2 0 39.28 42.23 2.70 o 1 2 0 11519.72 12060.37 112.94 o 2 2 0 474.69 498.58 8.54 o 3 2 0 19.74 21.74 5.60 o 4 2 0 39.41 48.82 7.59 o 5 2 0 1057.21 1070.14 22.91 o 6 2 0 388.13 392.48 14.44 o 7 2 0 391.87 386.70 15.90 o 8 2 0 212.11 211.76 13.95 o 9 2 0 412.78 437.31 19.66 o 10 2 0 822.74 677.91 37.10 o 1 3 0 8181.12 8747.17 84.19 o 2 3 0 3874.68 4160.00 43.68 o 3 3 0 644.24 790.16 24.56 o 4 3 0 1083.34 1120.63 18.07 o 5 3 0 1058.92 1029.61 18.54 o 6 3 0 1717.63 1706.79 33.72 o 7 3 0 1497.11 1462.96 53.61 o 8 3 0 1867.36 1771.77 39.31 o 9 3 0 68.93 64.20 10.57 o 0 4 0 15422.46 16407.86 237.35 o 1 4 0 6758.58 6823.73 59.05 o 2 4 0 312.75 343.27 7.84 o 3 4 0 1330.72 1336.38 23.59 o 4 4 0 1269.40 1169.87 18.99 o 5 4 0 1539.49 1539.44 24.26 o 6 4 0 142.64 170.24 26.03 o 7 4 0 2639.78 2614.30 48.19 o 8 4 0 1857.17 1823.10 40.41 o 9 4 0 1504.25 1477.60 53.81 o 1 5 0 2705.06 2670.03 27.99 o 2 5 0 9261.14 9236.46 102.49 o 3 5 0 2394.02 2266.72 29.17 o 4 5 0 6.68 8.38 3.60 o 5 5 0 2565.61 2420.61 33.73 o 6 5 0 1015.30 1041.47 20.87 o 7 5 0 1782.62 1705.38 37.34 o 8 5 0 0.70 7.40 10.33 o 0 6 0 5.86 10.22 3.48 o 1 6 0 781.42 826.10 16.66 o 2 6 0 3065.21 3026.71 31.55 o 3 6 0 676.37 654.27 11.87 o 4 6 0 212.03 241.52 14.15 o 5 6 0 123.46 132.60 10.32 o 6 6 0 672.73 687.13 16.78 o 7 6 0 119.73 125.75 17.98 o 8 6 0 0.33 9.64 10.65 o 1 7 0 45.57 41.68 6.35 o 2 7 0 2580.40 2572.76 42.60 o 3 7 0 1856.48 1834.23 34.57 o 4 7 0 1612.21 1575.08 32.51 o 5 7 0 55.29 57.66 8.52 o 6 7 0 24.87 15.65 10.82 o 7 7 0 241.79 224.77 23.69 o 0 8 0 1318.57 1430.68 42.62 o 1 8 0 2124.79 2199.68 39.78 o 2 8 0 237.20 230.75 12.41 o 3 8 0 12.15 16.12 6.40 o 4 8 0 16.92 25.82 7.08 o 5 8 0 2312.36 2277.01 64.54 o 6 8 0 26.31 21.20 12.56 o 1 9 0 615.67 641.64 20.72 o 2 9 0 2066.35 2073.10 40.35 o 3 9 0 178.61 171.25 13.27 o 4 9 0 219.23 211.95 22.24 o 5 9 0 3010.56 3067.58 81.52 o 0 10 0 722.71 782.99 34.62 o 1 10 0 1026.29 1040.49 33.68 o 2 10 0 198.11 220.71 22.30 o 3 10 0 69.45 82.19 16.58 o 4 10 0 77.91 74.77 16.72 o 1 11 0 119.67 142.29 19.83 o 2 11 0 327.28 336.48 27.05 o -10 1 1 697.95 724.71 27.01 o -9 1 1 602.04 610.04 22.76 o -8 1 1 28.92 27.05 7.15 o -7 1 1 2180.31 2181.62 40.80 o -6 1 1 3116.14 3189.55 80.12 o -5 1 1 779.17 732.87 17.72 o -4 1 1 2354.09 2416.52 29.70 o -3 1 1 3445.40 3368.40 45.18 o -2 1 1 4688.29 4684.19 46.78 o -1 1 1 327.28 428.96 25.18 o 0 1 1 997.24 1081.28 23.81 o 1 1 1 8852.84 9058.91 84.91 o 2 1 1 5006.37 5035.84 61.95 o 3 1 1 2518.56 2470.35 37.50 o 4 1 1 9749.92 9788.96 153.18 o 5 1 1 6137.12 6053.68 131.35 o 6 1 1 1792.17 1731.94 33.11 o 7 1 1 265.97 290.64 16.24 o 8 1 1 814.52 798.36 24.49 o 9 1 1 276.16 313.00 16.97 o 10 1 1 200.43 197.26 24.79 o -9 2 1 698.99 705.20 30.47 o -8 2 1 265.84 258.89 14.33 o -7 2 1 160.28 173.39 11.69 o -6 2 1 3330.47 3125.45 49.92 o -5 2 1 541.41 553.01 12.62 o -4 2 1 4809.84 4648.18 50.91 o -3 2 1 5.25 11.34 2.42 o -2 2 1 2561.59 2449.77 55.53 o -1 2 1 378.71 340.94 7.08 o 0 2 1 11271.22 11705.63 94.84 o 1 2 1 7545.33 7827.92 74.57 o 2 2 1 210.34 241.51 5.81 o 3 2 1 7733.68 7768.99 77.76 o 4 2 1 13867.31 13421.28 131.21 o 5 2 1 3076.71 3043.58 46.96 o 6 2 1 1232.50 1184.36 26.52 o 7 2 1 625.14 646.26 20.54 o 8 2 1 125.21 143.88 19.24 o 9 2 1 732.18 754.08 25.89 o 10 2 1 163.83 63.00 17.43 o -9 3 1 2.72 10.47 7.85 o -8 3 1 67.15 103.91 11.28 o -7 3 1 1623.29 1536.50 33.49 o -6 3 1 1014.44 1010.16 24.32 o -5 3 1 2734.68 2691.13 35.15 o -4 3 1 7028.21 6613.14 69.56 o -3 3 1 15359.37 14861.71 142.67 o -2 3 1 7989.30 8152.59 162.39 o -1 3 1 7904.06 8350.12 145.53 o 0 3 1 6.16 14.96 3.61 o 1 3 1 2087.75 2061.39 20.21 o 2 3 1 2205.29 2109.66 30.21 o 3 3 1 5423.97 5238.08 55.26 o 4 3 1 95.97 72.27 5.26 o 5 3 1 228.65 278.45 18.88 o 6 3 1 95.90 113.27 9.77 o 7 3 1 5.10 25.67 6.60 o 8 3 1 1388.23 1354.90 33.84 o 9 3 1 360.21 403.41 19.50 o -9 4 1 63.87 72.44 16.01 o -8 4 1 1695.11 1626.52 37.44 o -7 4 1 1848.73 1762.55 37.08 o -6 4 1 49.58 65.21 7.61 o -5 4 1 42.61 57.82 7.75 o -4 4 1 952.90 837.55 15.45 o -3 4 1 248.73 294.06 9.84 o -2 4 1 122.87 132.32 7.62 o -1 4 1 17.52 38.12 5.92 o 0 4 1 816.61 832.15 17.83 o 1 4 1 8745.79 9200.08 90.17 o 2 4 1 1701.35 1615.50 20.86 o 3 4 1 4778.59 4639.74 50.64 o 4 4 1 1723.87 1734.77 24.77 o 5 4 1 665.88 630.24 14.32 o 6 4 1 3.88 12.48 5.50 o 7 4 1 737.40 753.61 23.28 o 8 4 1 133.34 164.12 14.03 o 9 4 1 148.94 162.16 21.35 o -8 5 1 365.76 344.52 25.13 o -7 5 1 25.15 64.35 9.66 o -6 5 1 1287.48 1255.39 23.15 o -5 5 1 283.79 296.69 18.60 o -4 5 1 3425.08 3301.32 40.31 o -3 5 1 1825.40 1941.84 27.93 o -2 5 1 10687.71 10471.33 96.99 o -1 5 1 15.51 24.45 4.42 o 0 5 1 463.50 480.30 11.84 o 1 5 1 4190.41 4106.03 51.25 o 2 5 1 6245.92 6365.90 57.36 o 3 5 1 921.40 993.03 16.60 o 4 5 1 162.86 172.91 7.39 o 5 5 1 1157.36 1152.12 20.83 o 6 5 1 33.20 42.68 13.25 o 7 5 1 76.33 98.98 15.67 o 8 5 1 197.98 222.48 16.47 o -8 6 1 334.26 350.74 25.49 o -7 6 1 631.80 595.01 31.29 o -6 6 1 30.75 33.71 10.80 o -5 6 1 2832.95 2760.93 37.59 o -4 6 1 687.60 698.88 15.31 o -3 6 1 2501.23 2408.40 31.56 o -2 6 1 16.95 15.50 2.91 o -1 6 1 8599.19 8795.91 131.73 o 0 6 1 13.83 21.54 5.88 o 1 6 1 2779.54 2786.36 28.80 o 2 6 1 4228.10 4221.88 41.24 o 3 6 1 6881.58 6749.68 64.68 o 4 6 1 4933.01 4894.21 56.20 o 5 6 1 1326.70 1258.97 22.27 o 6 6 1 413.96 407.21 16.91 o 7 6 1 623.93 625.90 32.47 o 8 6 1 1256.62 1235.88 48.48 o -7 7 1 92.60 73.20 15.44 o -6 7 1 157.96 139.14 17.81 o -5 7 1 883.54 851.45 35.02 o -4 7 1 1084.36 1114.24 26.20 o -3 7 1 346.06 351.01 13.74 o -2 7 1 4271.66 4411.43 63.77 o -1 7 1 212.56 210.93 10.72 o 0 7 1 252.56 232.91 15.53 o 1 7 1 278.98 281.66 12.01 o 2 7 1 470.33 469.11 15.55 o 3 7 1 335.65 328.83 13.86 o 4 7 1 33.31 40.92 7.19 o 5 7 1 1326.97 1304.80 30.28 o 6 7 1 689.02 648.69 32.06 o 7 7 1 1073.75 1091.57 44.02 o -6 8 1 345.35 362.78 26.08 o -5 8 1 495.46 521.29 28.50 o -4 8 1 134.44 145.37 17.89 o -3 8 1 73.45 75.76 11.72 o -2 8 1 169.35 182.58 11.67 o -1 8 1 1039.25 1070.30 25.35 o 0 8 1 719.24 726.46 20.33 o 1 8 1 5.80 14.51 6.00 o 2 8 1 465.12 477.53 16.70 o 3 8 1 470.03 459.22 18.31 o 4 8 1 227.60 217.28 12.94 o 5 8 1 370.24 396.59 25.83 o 6 8 1 23.05 25.33 12.83 o -5 9 1 110.82 110.82 18.35 o -4 9 1 45.84 27.62 11.60 o -3 9 1 29.41 21.40 11.13 o -2 9 1 20.56 27.24 7.54 o -1 9 1 87.85 98.27 10.59 o 0 9 1 11.55 23.14 10.18 o 1 9 1 280.65 308.65 15.13 o 2 9 1 360.81 355.25 15.97 o 3 9 1 151.91 164.91 13.06 o 4 9 1 11.74 12.47 10.71 o 5 9 1 249.35 260.07 23.55 o -4 10 1 424.72 479.38 30.29 o -3 10 1 436.02 453.55 28.43 o -2 10 1 1155.28 1201.06 44.53 o -1 10 1 4413.46 4465.58 70.88 o 0 10 1 2193.19 2352.51 45.63 o 1 10 1 233.80 231.63 14.25 o 2 10 1 996.46 988.79 27.70 o 3 10 1 699.56 694.56 34.14 o 4 10 1 670.61 736.51 36.32 o -2 11 1 1662.60 1718.49 57.74 o -1 11 1 8.28 8.17 11.69 o 0 11 1 3.71 7.04 11.30 o 1 11 1 58.95 83.59 16.54 o 2 11 1 396.05 361.32 26.38 o -10 0 2 1282.58 1171.23 47.88 o -9 0 2 699.86 646.72 32.53 o -8 0 2 84.20 92.50 14.45 o -7 0 2 2684.56 2626.69 64.69 o -6 0 2 16139.96 15679.55 266.71 o -5 0 2 10395.21 10072.78 174.81 o -4 0 2 14776.27 15158.19 179.69 o -3 0 2 4084.81 4174.13 54.08 o -2 0 2 69442.12 54733.33 622.52 o -1 0 2 9979.56 10139.41 116.17 o 2 0 2 39.25 148.88 7.51 o 3 0 2 4227.99 4100.12 75.05 o 4 0 2 2625.54 2633.82 55.42 o 5 0 2 3602.59 3465.25 72.25 o 6 0 2 1933.95 1873.63 49.35 o 7 0 2 9667.49 9725.57 180.84 o 8 0 2 1179.63 1075.59 41.10 o 9 0 2 5.08 4.12 9.30 o 10 0 2 16.15 -0.55 10.47 o -10 1 2 1.49 10.79 8.55 o -9 1 2 585.03 602.44 22.51 o -8 1 2 550.61 526.74 19.29 o -7 1 2 1927.83 1944.58 37.57 o -6 1 2 590.26 598.67 17.39 o -5 1 2 1026.73 991.82 17.26 o -4 1 2 24.63 39.96 3.91 o -3 1 2 4236.51 4568.96 81.22 o -2 1 2 1225.76 1311.54 15.94 o -1 1 2 24170.40 20859.29 393.53 o 0 1 2 627.99 802.79 10.97 o 1 1 2 13155.36 12583.20 230.63 o 2 1 2 6644.08 7030.53 83.55 o 3 1 2 4371.28 4322.37 70.21 o 4 1 2 4039.38 3933.00 54.07 o 5 1 2 872.86 896.81 20.51 o 6 1 2 1394.45 1410.84 29.28 o 7 1 2 63.78 50.78 7.71 o 8 1 2 1990.06 1952.88 73.72 o 9 1 2 14.99 12.08 7.52 o 10 1 2 1041.17 958.54 45.23 o -9 2 2 3.13 4.45 5.98 o -8 2 2 47.60 59.71 9.08 o -7 2 2 29.13 34.51 14.39 o -6 2 2 545.68 550.86 16.84 o -5 2 2 1057.36 1011.80 17.72 o -4 2 2 194.90 163.78 8.20 o -3 2 2 14.83 20.26 9.00 o -2 2 2 1262.26 1266.09 16.09 o -1 2 2 9416.63 10302.36 119.26 o 0 2 2 158.28 162.91 2.89 o 1 2 2 3691.21 4011.66 68.54 o 2 2 2 35.11 61.26 6.89 o 3 2 2 165.62 151.30 17.32 o 4 2 2 2135.77 2201.56 54.61 o 5 2 2 15.85 23.16 6.49 o 6 2 2 115.07 109.58 9.46 o 7 2 2 2587.55 2427.46 44.99 o 8 2 2 306.22 296.96 15.77 o 9 2 2 509.18 542.31 22.13 o 10 2 2 165.29 183.47 24.15 o -9 3 2 84.22 116.99 18.39 o -8 3 2 1598.14 1529.76 35.41 o -7 3 2 34.98 56.05 10.89 o -6 3 2 123.84 113.33 7.78 o -5 3 2 5.79 10.38 3.44 o -4 3 2 1454.68 1447.37 25.07 o -3 3 2 169.51 184.21 12.08 o -2 3 2 426.41 472.60 10.48 o -1 3 2 4586.93 4857.01 49.03 o 0 3 2 1599.83 1692.27 16.80 o 1 3 2 58.02 42.68 4.84 o 2 3 2 11107.49 11731.00 112.71 o 3 3 2 386.37 363.12 8.57 o 4 3 2 1144.53 1197.61 23.20 o 5 3 2 5530.61 5232.13 73.09 o 6 3 2 382.30 362.40 14.66 o 7 3 2 497.91 506.63 18.71 o 8 3 2 3.45 27.18 11.73 o 9 3 2 1498.40 1523.51 38.76 o -9 4 2 334.96 341.30 25.71 o -8 4 2 21.84 43.90 12.88 o -7 4 2 100.97 128.32 20.89 o -6 4 2 3727.75 3526.35 45.53 o -5 4 2 4283.24 4218.96 50.64 o -4 4 2 826.63 847.75 15.54 o -3 4 2 1847.58 1877.61 30.62 o -2 4 2 1783.76 1748.19 27.93 o -1 4 2 5165.93 5552.60 48.98 o 0 4 2 161.08 164.60 10.17 o 1 4 2 7673.41 8223.48 70.33 o 2 4 2 2785.97 2458.38 34.94 o 3 4 2 8928.06 9127.41 91.69 o 4 4 2 124.46 126.45 8.03 o 5 4 2 448.80 517.46 28.23 o 6 4 2 4803.85 4427.06 67.58 o 7 4 2 3523.87 3339.14 57.41 o 8 4 2 1873.32 1899.21 63.13 o 9 4 2 363.11 401.99 30.85 o -8 5 2 840.82 889.39 38.98 o -7 5 2 3378.14 3293.46 81.25 o -6 5 2 56.08 77.07 7.10 o -5 5 2 298.34 307.83 10.40 o -4 5 2 3924.09 3918.16 46.15 o -3 5 2 2972.20 2984.40 36.04 o -2 5 2 335.98 375.59 9.16 o -1 5 2 2263.49 2402.15 28.20 o 0 5 2 14959.80 15379.63 135.39 o 1 5 2 6358.53 6280.37 55.90 o 2 5 2 4780.11 4857.26 45.44 o 3 5 2 13.71 31.71 3.92 o 4 5 2 516.04 517.49 14.46 o 5 5 2 16.92 25.38 4.64 o 6 5 2 414.60 366.36 24.20 o 7 5 2 672.80 678.38 33.68 o 8 5 2 631.21 671.11 24.06 o -8 6 2 767.35 721.79 36.26 o -7 6 2 681.71 651.67 32.72 o -6 6 2 587.80 572.77 18.71 o -5 6 2 180.29 191.28 11.26 o -4 6 2 361.20 361.30 10.86 o -3 6 2 66.05 72.00 5.81 o -2 6 2 455.84 487.66 9.48 o -1 6 2 64.22 79.47 4.49 o 0 6 2 1054.04 1072.25 30.55 o 1 6 2 180.10 181.93 12.65 o 2 6 2 4486.26 4483.35 51.32 o 3 6 2 62.54 80.34 4.77 o 4 6 2 92.00 101.00 9.69 o 5 6 2 62.06 60.86 8.33 o 6 6 2 241.60 234.62 16.02 o 7 6 2 299.54 307.01 23.77 o 8 6 2 326.25 353.42 26.14 o -7 7 2 8.93 -4.68 9.42 o -6 7 2 4.96 20.57 10.03 o -5 7 2 1820.59 1679.81 51.08 o -4 7 2 518.93 496.18 37.77 o -3 7 2 1621.68 1679.50 32.37 o -2 7 2 3425.53 3448.16 52.65 o -1 7 2 864.12 869.80 20.85 o 0 7 2 724.66 764.74 19.54 o 1 7 2 2075.34 2151.08 37.25 o 2 7 2 1223.90 1245.38 21.24 o 3 7 2 392.75 408.69 12.28 o 4 7 2 149.77 174.93 9.33 o 5 7 2 96.37 122.47 11.67 o 6 7 2 141.83 133.66 12.66 o 7 7 2 105.75 130.69 19.00 o -6 8 2 549.57 543.66 31.30 o -5 8 2 1743.58 1768.53 55.30 o -4 8 2 240.53 235.41 19.09 o -3 8 2 40.05 40.20 9.49 o -2 8 2 929.36 948.24 23.82 o -1 8 2 694.15 717.53 20.18 o 0 8 2 752.90 751.68 20.71 o 1 8 2 602.33 566.33 25.44 o 2 8 2 1851.65 1803.23 35.43 o 3 8 2 208.67 196.09 12.14 o 4 8 2 784.82 798.25 38.94 o 5 8 2 90.18 86.31 10.43 o 6 8 2 1509.07 1551.06 53.27 o -5 9 2 111.22 126.32 19.62 o -4 9 2 534.31 498.80 28.89 o -3 9 2 7.97 8.49 10.41 o -2 9 2 62.32 53.67 8.68 o -1 9 2 5450.84 5679.52 114.88 o 0 9 2 3216.43 3253.80 73.51 o 1 9 2 4496.48 4535.69 75.02 o 2 9 2 727.44 737.48 22.46 o 3 9 2 1363.00 1376.86 36.94 o 4 9 2 635.17 603.35 30.92 o 5 9 2 1260.59 1247.93 46.89 o -4 10 2 44.13 39.32 14.56 o -3 10 2 597.64 585.74 31.30 o -2 10 2 929.02 1012.27 40.90 o -1 10 2 41.02 72.75 14.41 o 0 10 2 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