#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/22/2202258.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_2202258_Fobs loop_ _publ_author_name 'Pan, Jian-Xin' 'Yang, Guo-Yu' 'Sun, Yan-Qiong' _publ_section_title ; Piperazinium hexaaquacobalt(II) disulfate ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m286 _journal_page_last m288 _journal_volume 59 _journal_year 2003 _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 114.118 _cell_angle_gamma 90.000 _cell_length_a 12.8796 _cell_length_b 10.6984 _cell_length_c 13.3098 _exptl_crystal_F_000 932.00 _reflns_d_resolution_high 0.8377 _[local]_cod_data_source_file ya6156Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' YA6156 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 259.20 _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 0 275.91 155.93 7.06 o 4 0 0 10564.96 9971.58 180.64 o 6 0 0 3991.63 4212.54 81.24 o 8 0 0 11588.60 11403.16 210.54 o 14 0 0 130.17 210.46 43.24 o 1 1 0 4659.09 4812.20 70.72 o 2 1 0 1747.24 1850.49 35.72 o 3 1 0 1660.58 1688.52 29.32 o 4 1 0 244.60 211.99 9.51 o 5 1 0 13.47 31.06 9.71 o 6 1 0 2572.52 2520.49 36.56 o 7 1 0 3716.39 3646.51 54.07 o 8 1 0 2194.29 2254.68 41.35 o 9 1 0 1271.33 1155.09 27.16 o 10 1 0 24.94 21.13 16.84 o 11 1 0 1137.61 998.05 48.98 o 12 1 0 151.26 193.17 24.50 o 13 1 0 580.05 614.75 35.70 o 0 2 0 20280.58 19588.08 493.73 o 1 2 0 26880.30 27840.95 514.46 o 2 2 0 37609.15 34119.40 495.15 o 3 2 0 26378.62 24406.89 436.94 o 4 2 0 3575.96 3179.43 62.21 o 5 2 0 62.38 32.35 7.64 o 6 2 0 2770.71 2728.24 43.80 o 7 2 0 1133.03 1093.43 42.58 o 8 2 0 1229.10 1272.07 28.60 o 9 2 0 653.65 674.29 31.80 o 10 2 0 3786.77 3763.67 83.42 o 11 2 0 3.74 31.98 28.02 o 12 2 0 588.50 558.68 34.77 o 13 2 0 25.94 71.19 24.14 o 1 3 0 2653.15 2992.78 57.40 o 2 3 0 5576.03 5297.07 97.84 o 3 3 0 5668.63 5647.98 127.37 o 4 3 0 1836.36 1828.76 39.62 o 5 3 0 23753.26 23038.12 415.69 o 6 3 0 33.83 30.89 10.59 o 7 3 0 10.71 38.48 12.16 o 8 3 0 677.45 727.49 25.81 o 9 3 0 1832.48 1841.01 46.73 o 10 3 0 418.67 364.96 19.96 o 11 3 0 16.65 24.07 18.78 o 12 3 0 1.47 35.03 21.98 o 13 3 0 691.48 693.22 43.02 o 0 4 0 3284.09 3141.50 87.36 o 1 4 0 22505.62 24032.81 621.90 o 2 4 0 930.96 696.69 24.71 o 3 4 0 577.17 628.02 17.07 o 4 4 0 11353.47 10804.06 161.15 o 5 4 0 274.33 272.14 15.29 o 6 4 0 8052.65 7860.80 207.37 o 7 4 0 2346.10 2397.67 54.59 o 8 4 0 3246.92 3268.07 71.76 o 9 4 0 352.02 289.18 52.73 o 10 4 0 854.90 849.60 33.46 o 11 4 0 113.62 47.19 20.41 o 12 4 0 1244.20 1249.66 47.20 o 13 4 0 41.07 58.41 48.09 o 1 5 0 1492.40 1534.87 38.17 o 2 5 0 163.83 156.01 10.91 o 3 5 0 5104.66 5239.49 99.82 o 4 5 0 2194.41 2476.58 67.51 o 5 5 0 8512.32 8321.90 224.58 o 7 5 0 1086.16 1047.19 40.81 o 8 5 0 274.93 258.56 26.03 o 9 5 0 282.34 347.80 49.86 o 10 5 0 22.25 4.54 14.73 o 11 5 0 365.63 322.98 47.65 o 12 5 0 7.34 -16.53 16.53 o 0 6 0 10297.21 11038.07 288.56 o 1 6 0 48.33 90.08 37.50 o 2 6 0 417.15 453.14 24.27 o 3 6 0 0.87 -14.34 14.34 o 4 6 0 7340.21 7470.57 141.06 o 5 6 0 202.46 200.32 29.12 o 7 6 0 61.83 44.12 22.94 o 8 6 0 6651.75 7066.62 174.50 o 9 6 0 194.99 175.04 21.68 o 10 6 0 200.19 242.11 24.91 o 11 6 0 118.89 83.33 23.66 o 12 6 0 540.20 446.96 48.98 o 1 7 0 840.75 788.29 48.09 o 2 7 0 1980.17 2045.07 47.85 o 3 7 0 1606.49 1869.51 45.60 o 4 7 0 201.77 153.10 26.47 o 5 7 0 400.42 373.27 33.53 o 6 7 0 19.25 -15.00 15.00 o 7 7 0 1598.86 1726.95 69.71 o 8 7 0 745.54 744.78 48.53 o 9 7 0 722.67 597.42 43.68 o 10 7 0 8.17 3.97 25.15 o 11 7 0 275.92 281.94 38.83 o 0 8 0 6401.22 6176.68 172.52 o 1 8 0 1644.51 1730.77 44.73 o 2 8 0 852.58 879.96 48.98 o 3 8 0 134.86 127.18 15.56 o 4 8 0 5356.38 5232.02 153.99 o 5 8 0 323.14 309.74 33.53 o 6 8 0 688.70 624.77 42.80 o 7 8 0 339.29 321.65 38.39 o 8 8 0 687.51 649.92 46.33 o 9 8 0 55.51 19.41 25.15 o 10 8 0 746.48 730.66 54.71 o 1 9 0 462.35 404.84 23.39 o 2 9 0 994.03 962.02 48.76 o 3 9 0 829.87 721.84 45.00 o 4 9 0 609.20 604.47 43.68 o 5 9 0 129.97 237.38 34.86 o 6 9 0 142.79 46.77 26.03 o 8 9 0 6.15 -23.83 23.83 o 9 9 0 270.77 213.55 43.24 o 0 10 0 2030.10 2194.20 82.51 o 1 10 0 776.93 833.31 33.66 o 2 10 0 2257.93 2325.79 59.05 o 3 10 0 707.13 501.67 41.92 o 4 10 0 475.71 476.52 42.36 o 5 10 0 376.34 447.84 44.56 o 6 10 0 451.05 505.64 47.21 o 7 10 0 10.12 1.76 30.89 o 8 10 0 45.39 21.18 34.42 o 1 11 0 907.15 896.97 36.85 o 2 11 0 13.15 -25.59 25.59 o 3 11 0 296.52 265.62 39.27 o 4 11 0 38.02 7.94 32.65 o 5 11 0 564.61 488.43 49.86 o 6 11 0 0.03 -24.71 26.03 o 7 11 0 1.71 40.59 34.42 o 0 12 0 219.97 227.67 41.03 o 1 12 0 179.86 229.44 42.80 o 2 12 0 1012.03 1007.75 61.33 o 3 12 0 10.14 -11.47 30.89 o 4 12 0 8.32 -9.71 29.56 o -13 0 1 153.02 176.49 34.42 o -11 0 1 703.41 717.43 43.24 o -9 0 1 5300.09 5639.27 160.16 o -7 0 1 1968.70 1850.36 40.25 o -5 0 1 1247.28 1178.35 25.88 o -3 0 1 2279.82 2319.51 61.33 o -1 0 1 464.72 522.41 15.00 o 1 0 1 286.40 315.93 7.47 o 3 0 1 595.01 560.08 14.17 o 5 0 1 324.28 334.89 16.77 o 7 0 1 426.93 470.20 18.84 o 9 0 1 2799.16 2808.38 90.45 o 11 0 1 53.86 83.39 26.91 o 13 0 1 712.94 829.50 56.92 o -14 1 1 0.08 -44.94 48.53 o -13 1 1 318.49 372.78 30.34 o -12 1 1 1131.32 1095.56 56.04 o -11 1 1 480.00 515.79 36.18 o -10 1 1 254.96 225.92 47.87 o -9 1 1 485.48 452.38 17.25 o -8 1 1 258.56 220.70 14.56 o -7 1 1 202.05 193.19 8.93 o -6 1 1 82.98 85.02 7.00 o -5 1 1 3459.51 3676.06 56.85 o -4 1 1 1.38 13.49 6.82 o -3 1 1 126.39 165.18 4.81 o -2 1 1 362.83 374.44 9.19 o -1 1 1 168.51 145.04 4.92 o 0 1 1 8.18 19.10 3.09 o 1 1 1 974.57 1042.54 17.10 o 2 1 1 512.34 548.72 28.01 o 3 1 1 204.38 177.67 5.98 o 4 1 1 96.64 78.01 4.81 o 5 1 1 141.30 95.38 9.87 o 6 1 1 521.65 488.85 13.00 o 7 1 1 1211.45 1229.62 24.38 o 8 1 1 1038.07 1044.99 31.11 o 9 1 1 2269.22 2398.11 58.33 o 10 1 1 878.94 885.33 34.79 o 11 1 1 631.48 595.41 32.20 o 12 1 1 114.64 120.50 24.28 o 13 1 1 335.52 374.60 46.77 o -14 2 1 28.94 57.55 27.06 o -13 2 1 47.26 14.34 21.84 o -12 2 1 515.63 602.20 35.67 o -11 2 1 151.40 145.15 23.16 o -10 2 1 1083.02 1118.92 40.81 o -9 2 1 58.52 59.81 12.92 o -8 2 1 3965.19 4019.79 81.57 o -7 2 1 687.61 699.78 30.89 o -6 2 1 816.75 876.98 16.79 o -5 2 1 1108.51 1109.84 26.50 o -4 2 1 166.91 174.19 5.10 o -3 2 1 4.66 11.42 3.84 o -2 2 1 2162.48 2231.85 71.27 o -1 2 1 1327.00 1428.97 35.96 o 0 2 1 289.85 346.71 9.51 o 1 2 1 296.12 303.65 8.98 o 2 2 1 2157.53 2142.93 34.03 o 3 2 1 3.49 -5.07 9.51 o 4 2 1 27.38 41.07 7.18 o 5 2 1 2040.95 2150.54 35.56 o 6 2 1 738.24 728.00 18.72 o 7 2 1 5.59 1.93 15.01 o 8 2 1 44.63 30.59 10.32 o 9 2 1 138.31 121.47 13.65 o 10 2 1 1032.61 1043.93 39.15 o 11 2 1 175.50 187.68 38.61 o 12 2 1 236.90 192.50 28.21 o 13 2 1 119.20 171.15 28.31 o -13 3 1 46.65 56.67 44.34 o -12 3 1 57.39 50.11 55.37 o -11 3 1 171.24 174.66 22.93 o -10 3 1 736.43 696.63 28.66 o -9 3 1 207.13 224.22 21.84 o -8 3 1 34.26 60.85 14.48 o -7 3 1 245.20 238.13 18.31 o -6 3 1 58.07 85.67 19.41 o -5 3 1 51.90 44.49 9.82 o -4 3 1 7362.75 7542.61 112.99 o -3 3 1 2019.20 2205.90 57.14 o -2 3 1 967.93 940.54 35.74 o -1 3 1 2397.89 2552.49 49.70 o 0 3 1 135.55 194.11 8.89 o 1 3 1 41.98 55.91 12.35 o 2 3 1 1464.42 1408.85 29.70 o 3 3 1 656.99 701.84 25.93 o 4 3 1 148.45 143.33 29.62 o 5 3 1 504.56 427.10 24.27 o 6 3 1 543.02 569.57 21.29 o 7 3 1 340.46 307.03 29.78 o 8 3 1 2445.49 2556.61 59.05 o 9 3 1 517.64 475.94 37.93 o 10 3 1 956.09 944.67 35.95 o 11 3 1 6.02 5.53 20.96 o 12 3 1 590.36 548.63 36.47 o 13 3 1 114.36 83.27 59.12 o -13 4 1 1.59 -20.13 21.33 o -12 4 1 10.83 -31.77 67.51 o -11 4 1 379.61 357.30 27.95 o -10 4 1 358.61 363.27 48.76 o -9 4 1 1165.13 1073.76 35.10 o -8 4 1 215.78 185.02 23.16 o -7 4 1 311.85 342.92 21.18 o -6 4 1 711.64 684.34 33.53 o -5 4 1 1274.42 1295.97 27.98 o -4 4 1 6.94 -4.53 9.39 o -3 4 1 161.00 213.99 13.24 o -2 4 1 102.85 100.98 14.56 o -1 4 1 62.22 61.18 8.82 o 0 4 1 534.68 553.72 16.36 o 1 4 1 3373.20 3588.83 69.56 o 2 4 1 633.63 648.11 18.21 o 3 4 1 891.01 1027.87 24.47 o 4 4 1 2976.76 3237.84 62.97 o 5 4 1 1637.35 1768.91 42.58 o 6 4 1 4.36 36.35 10.59 o 7 4 1 2.86 11.26 11.07 o 8 4 1 9.20 10.70 26.25 o 9 4 1 95.14 90.01 16.95 o 10 4 1 43.76 70.52 16.97 o 11 4 1 472.27 510.73 32.09 o 12 4 1 0.93 23.24 22.16 o -13 5 1 634.10 644.31 51.18 o -12 5 1 7.50 30.89 29.56 o -11 5 1 58.24 8.70 18.31 o -10 5 1 67.37 76.09 20.74 o -8 5 1 350.72 323.33 28.46 o -7 5 1 24.28 38.46 13.19 o -6 5 1 1240.01 1194.25 33.63 o -5 5 1 146.47 166.63 21.18 o -4 5 1 288.78 336.61 21.62 o -3 5 1 465.31 524.61 21.62 o -2 5 1 41.05 41.73 10.59 o -1 5 1 855.00 918.18 33.53 o 0 5 1 1141.38 1286.62 30.58 o 1 5 1 153.72 98.69 17.87 o 2 5 1 770.90 795.96 22.11 o 3 5 1 1194.15 1238.42 49.86 o 4 5 1 136.15 159.77 12.13 o 5 5 1 305.41 320.77 27.36 o 6 5 1 145.16 115.15 16.38 o 7 5 1 1972.74 1956.15 92.44 o 8 5 1 450.74 434.60 31.77 o 9 5 1 401.97 449.59 26.20 o 10 5 1 94.81 52.17 18.23 o 11 5 1 515.65 493.44 25.12 o 12 5 1 5.54 28.02 23.40 o -12 6 1 23.17 32.75 24.27 o -11 6 1 6.88 -13.05 18.28 o -10 6 1 442.45 400.18 30.89 o -9 6 1 175.93 189.07 21.23 o -8 6 1 121.11 133.84 28.02 o -7 6 1 338.97 286.35 30.00 o -6 6 1 696.11 574.47 32.65 o -5 6 1 70.53 37.50 17.21 o -4 6 1 18.47 29.14 10.36 o -3 6 1 5.75 26.68 9.30 o -2 6 1 455.90 415.93 17.17 o -1 6 1 50.41 80.16 10.42 o 0 6 1 729.17 782.16 24.71 o 1 6 1 1094.85 1170.27 30.44 o 2 6 1 12.94 19.04 13.24 o 3 6 1 128.28 149.70 13.90 o 4 6 1 293.71 360.51 16.39 o 5 6 1 211.86 250.61 28.24 o 6 6 1 47.99 77.21 20.74 o 7 6 1 9.39 25.15 18.09 o 8 6 1 38.75 33.97 18.53 o 9 6 1 305.11 292.59 26.92 o 10 6 1 365.34 323.86 36.62 o 11 6 1 12.74 33.35 23.03 o -12 7 1 351.66 330.16 30.90 o -11 7 1 129.74 59.48 23.52 o -10 7 1 127.18 119.57 32.21 o -9 7 1 38.46 60.01 29.56 o -8 7 1 941.18 1000.25 53.83 o -7 7 1 554.90 517.55 38.83 o -6 7 1 39.81 59.57 22.50 o -5 7 1 62.80 51.18 20.74 o -4 7 1 109.31 108.74 15.22 o -3 7 1 388.62 381.46 39.93 o -2 7 1 478.95 521.44 20.77 o -1 7 1 355.53 348.56 17.97 o 0 7 1 32.55 53.32 29.12 o 1 7 1 1170.99 1200.42 57.14 o 2 7 1 103.71 112.92 25.59 o 3 7 1 721.37 761.84 25.82 o 4 7 1 1265.80 1317.93 55.59 o 5 7 1 124.77 103.25 24.27 o 6 7 1 1210.63 1281.75 56.92 o 7 7 1 564.31 542.70 39.27 o 8 7 1 54.09 78.54 27.80 o 9 7 1 149.35 107.22 31.77 o 10 7 1 554.14 604.92 52.51 o 11 7 1 2.82 29.56 30.89 o -11 8 1 48.59 -26.03 30.00 o -10 8 1 1.49 -26.47 26.47 o -9 8 1 376.70 345.04 42.80 o -8 8 1 427.45 485.34 44.12 o -7 8 1 145.84 171.19 36.62 o -6 8 1 32.12 6.62 24.71 o -5 8 1 312.15 312.83 33.53 o -4 8 1 151.69 152.66 29.12 o -3 8 1 168.79 196.34 22.94 o -2 8 1 392.47 367.31 19.50 o -1 8 1 16.44 6.84 16.55 o 0 8 1 876.59 844.35 28.31 o 1 8 1 386.27 464.90 22.75 o 2 8 1 75.98 70.46 16.52 o 3 8 1 74.65 121.56 43.90 o 4 8 1 227.52 206.49 30.00 o 5 8 1 85.33 56.04 22.50 o 6 8 1 39.29 26.91 21.18 o 7 8 1 31.72 55.59 27.36 o 8 8 1 419.71 358.27 40.15 o 9 8 1 160.90 145.16 34.86 o 10 8 1 9.17 72.80 37.95 o -10 9 1 18.07 61.77 37.06 o -9 9 1 1.96 -3.97 35.30 o -8 9 1 16.74 -11.47 27.80 o -7 9 1 792.71 651.69 50.74 o -6 9 1 283.86 262.09 39.27 o -5 9 1 3.05 -24.27 24.27 o -4 9 1 294.07 307.09 39.27 o -3 9 1 179.31 215.65 50.08 o -2 9 1 182.34 222.43 22.06 o -1 9 1 289.05 281.91 22.11 o 0 9 1 761.17 822.95 37.72 o 1 9 1 770.09 835.04 39.27 o 2 9 1 197.30 192.37 21.04 o 3 9 1 4.68 -2.21 22.50 o 4 9 1 1.62 -10.15 19.86 o 5 9 1 1491.33 1399.12 63.09 o 6 9 1 16.17 30.00 23.83 o 7 9 1 52.01 36.18 27.80 o 8 9 1 45.15 -3.09 28.68 o 9 9 1 549.89 508.29 50.30 o -9 10 1 32.54 116.92 46.77 o -8 10 1 340.10 330.48 46.77 o -7 10 1 61.89 17.21 33.53 o -6 10 1 60.78 38.39 30.00 o -5 10 1 121.97 94.42 31.77 o -4 10 1 676.79 609.77 48.53 o -3 10 1 40.13 27.80 26.03 o -2 10 1 138.16 101.79 24.27 o -1 10 1 22.77 66.72 44.56 o 0 10 1 11.37 -13.44 13.44 o 1 10 1 127.58 91.26 19.28 o 2 10 1 600.75 702.87 47.65 o 3 10 1 231.99 208.70 35.30 o 4 10 1 0.55 1.76 22.94 o 5 10 1 1.74 -18.53 21.62 o 6 10 1 60.84 87.36 35.30 o 7 10 1 198.21 128.40 36.18 o 8 10 1 61.32 76.33 36.18 o -7 11 1 1.80 26.47 40.15 o -6 11 1 67.88 34.42 33.09 o -5 11 1 797.04 925.24 67.95 o -4 11 1 72.16 80.74 36.62 o -3 11 1 15.44 23.83 34.86 o -2 11 1 13.22 -27.36 27.36 o -1 11 1 1218.55 1372.29 55.37 o 0 11 1 46.73 100.43 24.80 o 1 11 1 10.99 -22.94 25.15 o 2 11 1 10.99 -22.50 22.50 o 3 11 1 487.72 551.53 49.42 o 4 11 1 192.88 274.44 40.59 o 5 11 1 0.69 26.03 34.42 o 6 11 1 249.16 259.44 48.98 o -5 12 1 140.37 14.12 41.03 o -4 12 1 6.10 -30.89 30.89 o -3 12 1 3.44 -33.53 33.53 o -2 12 1 484.39 629.18 60.45 o -1 12 1 56.52 125.31 40.59 o 0 12 1 13.95 -22.40 22.40 o 1 12 1 456.54 515.79 48.98 o 2 12 1 173.20 150.90 36.62 o 3 12 1 44.01 7.94 32.65 o 4 12 1 40.74 29.56 35.30 o -14 0 2 81.02 65.74 32.21 o -12 0 2 153.48 156.63 29.56 o -10 0 2 5121.40 5297.32 153.99 o -8 0 2 3236.46 3141.25 63.77 o -6 0 2 3844.66 3272.99 88.69 o -4 0 2 9.91 11.91 5.74 o -2 0 2 14221.04 14140.30 357.39 o 0 0 2 3676.05 3660.38 95.30 o 2 0 2 75.94 91.09 10.81 o 4 0 2 2446.97 2361.29 47.56 o 6 0 2 7.96 22.19 7.59 o 8 0 2 6779.89 7015.00 195.46 o 10 0 2 2886.06 2954.87 100.60 o 12 0 2 1427.04 1636.05 76.33 o -14 1 2 0.41 -66.85 66.85 o -13 1 2 151.81 185.44 25.36 o -12 1 2 32.34 50.72 18.40 o -11 1 2 1496.40 1446.51 43.52 o -10 1 2 169.00 142.56 67.07 o -9 1 2 2988.74 2945.31 52.00 o -8 1 2 0.14 -8.85 8.85 o -7 1 2 14098.79 14098.83 209.02 o -6 1 2 3058.10 3030.36 77.78 o -5 1 2 93.31 75.37 5.44 o -4 1 2 7464.70 7385.08 109.94 o -3 1 2 64138.96 51348.07 743.98 o -2 1 2 15570.29 15671.35 228.49 o 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