#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2213338.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_2213338_Fobs loop_ _publ_author_name 'Zhang, Qi' 'Gong, Jian' _publ_section_title ; Tetraaquabis[2-(4-pyridyl)ethanesulfonato-\kN]cobalt(II) ; _journal_coeditor_code HB2348 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1300 _journal_page_last m1301 _journal_volume 63 _journal_year 2007 _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 94.965 _cell_angle_gamma 90.000 _cell_length_a 9.1469 _cell_length_b 8.7961 _cell_length_c 12.4908 _exptl_crystal_F_000 522.00 _reflns_d_resolution_high 0.8181 _[local]_cod_data_source_file hb2348Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TIAD-024 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 192.75 _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 3194.57 3285.74 58.30 o 2 0 0 2508.67 2644.64 84.10 o 3 0 0 729.04 809.26 14.99 o 4 0 0 1021.13 921.11 17.19 o 5 0 0 1585.08 1598.60 38.12 o 6 0 0 470.90 485.30 10.08 o 7 0 0 2532.06 2504.76 45.89 o 8 0 0 730.19 686.96 20.84 o 9 0 0 60.38 63.44 5.49 o 10 0 0 12.12 14.99 5.30 o 11 0 0 1.05 -2.74 2.74 o 1 1 0 661.24 685.73 11.61 o 2 1 0 354.73 355.83 6.54 o 3 1 0 1546.36 1550.12 22.90 o 4 1 0 182.75 164.30 4.94 o 5 1 0 307.93 303.45 5.35 o 6 1 0 659.95 689.56 11.08 o 7 1 0 2.86 1.79 1.95 o 8 1 0 2.19 -0.53 4.78 o 9 1 0 404.92 400.70 16.14 o 10 1 0 12.84 9.99 4.12 o 11 1 0 0.06 11.60 7.59 o 0 2 0 23823.71 22301.43 558.19 o 1 2 0 767.38 813.76 10.44 o 2 2 0 2008.19 1902.95 26.15 o 3 2 0 187.14 183.63 5.10 o 4 2 0 2252.61 2085.58 30.85 o 5 2 0 4271.43 4338.24 63.58 o 6 2 0 358.29 370.25 6.54 o 7 2 0 1149.15 1128.41 18.80 o 8 2 0 1122.47 1141.28 18.12 o 9 2 0 97.09 97.26 3.76 o 10 2 0 42.65 35.68 3.37 o 1 3 0 6.36 7.83 0.91 o 2 3 0 2209.21 2191.87 27.82 o 3 3 0 244.30 257.08 3.72 o 4 3 0 306.64 332.92 7.13 o 5 3 0 616.58 614.13 9.88 o 6 3 0 0.62 0.49 1.22 o 7 3 0 348.49 336.67 7.18 o 8 3 0 175.78 178.21 4.61 o 9 3 0 644.44 698.52 12.17 o 10 3 0 11.11 8.10 8.18 o 0 4 0 25.14 24.50 1.83 o 1 4 0 3158.45 3031.47 44.32 o 2 4 0 1078.64 1041.78 13.54 o 3 4 0 2316.68 2292.49 29.27 o 4 4 0 1606.32 1586.09 20.48 o 5 4 0 1568.46 1556.87 23.55 o 6 4 0 162.40 186.75 4.15 o 7 4 0 22.54 19.16 1.99 o 8 4 0 264.73 263.05 10.66 o 9 4 0 144.47 143.31 12.66 o 10 4 0 62.48 65.33 3.86 o 1 5 0 878.44 874.13 13.29 o 2 5 0 396.70 428.44 6.05 o 3 5 0 269.77 252.39 4.25 o 4 5 0 2.19 1.18 1.15 o 5 5 0 1264.07 1290.07 19.88 o 6 5 0 602.98 594.71 10.08 o 7 5 0 917.68 924.21 15.02 o 8 5 0 229.83 228.87 5.57 o 9 5 0 53.35 57.40 4.06 o 0 6 0 581.47 572.75 9.14 o 1 6 0 931.87 983.22 17.90 o 2 6 0 1773.37 1739.18 22.55 o 3 6 0 209.51 221.55 3.89 o 4 6 0 48.01 48.29 2.26 o 5 6 0 128.19 131.85 7.68 o 6 6 0 1271.45 1352.70 21.09 o 7 6 0 411.29 383.34 9.50 o 8 6 0 98.16 94.17 3.90 o 9 6 0 15.71 12.80 5.13 o 1 7 0 68.67 74.65 2.24 o 2 7 0 442.27 462.80 6.82 o 3 7 0 1.80 -0.46 9.87 o 4 7 0 34.67 28.38 7.59 o 5 7 0 170.19 178.18 5.49 o 6 7 0 27.88 26.28 3.12 o 7 7 0 137.79 134.96 8.50 o 8 7 0 1.76 0.67 3.05 o 0 8 0 137.08 157.97 7.13 o 1 8 0 188.35 187.24 6.43 o 2 8 0 1550.68 1620.44 21.48 o 3 8 0 22.73 19.26 3.59 o 4 8 0 141.38 138.45 4.11 o 5 8 0 459.09 510.77 10.07 o 6 8 0 890.53 955.73 15.96 o 7 8 0 590.61 618.54 22.58 o 1 9 0 76.73 73.60 4.08 o 2 9 0 0.46 -3.73 10.79 o 3 9 0 164.86 156.60 5.69 o 4 9 0 10.38 16.63 3.75 o 5 9 0 5.66 1.20 2.86 o 6 9 0 14.63 16.90 4.33 o 0 10 0 66.71 64.54 5.30 o 1 10 0 164.69 202.19 12.98 o 2 10 0 785.10 834.61 17.64 o 3 10 0 188.77 221.38 7.75 o 4 10 0 84.07 86.76 5.83 o -11 1 1 214.20 205.35 7.43 o -10 1 1 809.25 827.50 17.26 o -9 1 1 729.12 688.03 11.79 o -8 1 1 209.34 196.59 4.57 o -7 1 1 552.61 580.42 9.75 o -6 1 1 3086.53 2890.68 42.82 o -5 1 1 1096.58 1062.51 13.91 o -4 1 1 110.83 104.31 1.98 o -3 1 1 1701.28 1775.78 22.57 o -2 1 1 11884.91 11665.61 130.66 o -1 1 1 4835.03 4586.55 51.41 o 0 1 1 451.86 401.27 14.28 o 1 1 1 3305.16 3311.02 41.60 o 2 1 1 5310.70 5168.24 64.90 o 3 1 1 1722.57 1675.46 21.36 o 4 1 1 3.94 1.84 1.56 o 5 1 1 569.00 577.20 9.28 o 6 1 1 2488.25 2492.22 37.12 o 7 1 1 1724.94 1681.66 25.60 o 8 1 1 88.40 85.92 3.13 o 9 1 1 7.37 7.34 2.49 o 10 1 1 278.51 281.26 6.71 o -10 2 1 0.00 -5.32 5.32 o -9 2 1 67.22 65.59 3.09 o -8 2 1 270.74 252.60 5.34 o -7 2 1 46.01 48.66 1.93 o -6 2 1 162.43 151.39 3.48 o -5 2 1 1363.62 1305.85 19.81 o -4 2 1 783.14 829.13 27.41 o -3 2 1 2682.01 2554.08 37.41 o -2 2 1 3279.74 3305.31 48.15 o -1 2 1 617.01 639.89 8.89 o 0 2 1 13493.02 12837.09 185.60 o 1 2 1 6594.60 6642.97 96.18 o 2 2 1 641.71 689.50 10.40 o 3 2 1 320.43 338.89 4.70 o 4 2 1 1215.27 1334.49 17.25 o 5 2 1 741.58 705.72 11.19 o 6 2 1 23.40 23.40 5.47 o 7 2 1 671.28 670.17 18.46 o 8 2 1 157.16 150.66 4.08 o 9 2 1 11.43 11.73 2.22 o 10 2 1 70.80 81.67 6.52 o -10 3 1 913.55 921.98 15.65 o -9 3 1 18.15 21.25 2.53 o -8 3 1 2.11 5.58 2.59 o -7 3 1 170.77 175.87 4.09 o -6 3 1 5514.05 5336.31 78.19 o -5 3 1 1487.95 1516.08 22.90 o -4 3 1 1523.40 1474.92 22.89 o -3 3 1 1032.65 1035.10 14.07 o -2 3 1 1463.97 1795.68 26.46 o -1 3 1 24.43 31.16 1.05 o 0 3 1 1013.23 1137.44 16.81 o 1 3 1 4940.16 5001.13 126.77 o 2 3 1 6955.44 6982.23 87.70 o 3 3 1 1554.56 1438.53 18.51 o 4 3 1 554.19 553.61 7.53 o 5 3 1 11.68 11.26 1.37 o 6 3 1 1333.68 1316.46 20.23 o 7 3 1 2614.98 2633.07 39.45 o 8 3 1 215.17 221.48 6.78 o 9 3 1 341.91 377.15 8.05 o 10 3 1 98.91 95.97 5.25 o -10 4 1 24.61 19.33 4.60 o -9 4 1 73.15 71.97 3.61 o -8 4 1 6.75 4.07 1.55 o -7 4 1 395.59 386.04 6.23 o -6 4 1 617.11 622.08 10.34 o -5 4 1 475.94 476.10 8.02 o -4 4 1 43.57 42.71 1.76 o -3 4 1 288.78 261.60 4.35 o -2 4 1 2157.82 2167.43 31.95 o -1 4 1 295.71 261.23 4.43 o 0 4 1 1152.80 1225.24 15.79 o 1 4 1 231.38 235.52 4.04 o 2 4 1 106.12 89.12 1.75 o 3 4 1 2017.65 2010.68 25.77 o 4 4 1 682.68 671.93 9.11 o 5 4 1 86.65 72.88 2.82 o 6 4 1 671.78 647.43 10.69 o 7 4 1 294.00 289.69 5.98 o 8 4 1 79.90 78.52 6.40 o 9 4 1 145.49 146.40 4.89 o 10 4 1 137.44 144.14 5.24 o -9 5 1 8.72 5.18 3.95 o -8 5 1 240.15 254.86 5.96 o -7 5 1 27.78 22.68 1.91 o -6 5 1 882.72 882.00 12.27 o -5 5 1 1483.31 1516.37 20.03 o -4 5 1 1917.62 1961.08 29.34 o -3 5 1 1481.60 1465.33 17.04 o -2 5 1 166.37 203.03 9.00 o -1 5 1 2374.82 2409.41 35.49 o 0 5 1 2057.63 2006.49 25.65 o 1 5 1 5049.55 4916.13 71.66 o 2 5 1 3628.27 3746.00 47.49 o 3 5 1 133.47 146.37 2.66 o 4 5 1 617.46 640.84 10.40 o 5 5 1 138.91 146.86 3.56 o 6 5 1 116.64 109.67 3.27 o 7 5 1 279.26 274.71 5.87 o 8 5 1 172.95 188.36 6.20 o 9 5 1 429.64 455.35 11.17 o -9 6 1 70.49 78.18 4.53 o -8 6 1 1.30 9.49 2.96 o -7 6 1 67.61 62.32 2.78 o -6 6 1 0.20 -1.90 2.37 o -5 6 1 184.13 173.43 3.49 o -4 6 1 511.13 510.20 12.75 o -3 6 1 3.59 -1.45 2.54 o -2 6 1 68.88 82.28 2.14 o -1 6 1 534.28 574.54 9.25 o 0 6 1 14.60 9.88 1.55 o 1 6 1 633.88 608.18 9.70 o 2 6 1 2225.27 2322.10 29.83 o 3 6 1 278.48 300.47 7.79 o 4 6 1 427.68 405.30 7.12 o 5 6 1 24.80 24.58 2.52 o 6 6 1 275.56 271.49 7.17 o 7 6 1 3.63 -3.38 3.38 o 8 6 1 70.53 64.09 4.40 o 9 6 1 14.96 14.67 5.85 o -8 7 1 734.44 782.85 13.78 o -7 7 1 186.42 215.94 6.85 o -6 7 1 14.84 17.04 2.67 o -5 7 1 558.81 554.79 10.42 o -4 7 1 788.05 820.75 16.23 o -3 7 1 214.16 208.64 5.12 o -2 7 1 43.52 46.72 1.66 o -1 7 1 515.63 517.62 9.68 o 0 7 1 848.24 870.12 11.82 o 1 7 1 1164.58 1185.80 22.29 o 2 7 1 178.43 178.87 7.27 o 3 7 1 186.71 189.27 5.43 o 4 7 1 751.13 819.38 16.41 o 5 7 1 1598.04 1667.60 31.61 o 6 7 1 317.98 314.86 8.45 o 7 7 1 116.19 135.92 5.67 o 8 7 1 387.43 434.62 11.30 o -7 8 1 11.38 7.27 5.76 o -6 8 1 24.96 24.69 3.25 o -5 8 1 112.55 131.01 4.59 o -4 8 1 15.49 15.56 3.57 o -3 8 1 490.50 506.55 22.95 o -2 8 1 0.40 -2.65 2.65 o -1 8 1 374.39 384.23 16.53 o 0 8 1 214.98 213.43 4.07 o 1 8 1 15.39 19.96 2.78 o 2 8 1 146.99 132.60 3.61 o 3 8 1 2.78 0.31 2.26 o 4 8 1 246.48 232.53 6.59 o 5 8 1 2.41 -2.32 2.32 o 6 8 1 29.25 25.45 6.86 o 7 8 1 21.93 23.18 11.43 o -6 9 1 5.68 8.62 4.06 o -5 9 1 104.18 83.72 4.87 o -4 9 1 974.18 1021.84 38.30 o -3 9 1 154.37 181.69 18.56 o -2 9 1 3.56 5.57 2.45 o -1 9 1 87.92 89.47 7.68 o 0 9 1 1423.77 1484.06 28.24 o 1 9 1 764.02 814.59 33.28 o 2 9 1 9.88 2.10 2.63 o 3 9 1 26.19 32.82 9.29 o 4 9 1 190.99 228.24 9.47 o 5 9 1 359.28 381.23 8.05 o -4 10 1 174.42 187.21 12.25 o -3 10 1 0.13 -2.81 2.81 o -2 10 1 24.94 28.93 6.95 o -1 10 1 6.95 14.51 3.75 o 0 10 1 38.72 29.11 4.30 o 1 10 1 21.23 42.42 6.95 o 2 10 1 2.38 -2.83 2.83 o 3 10 1 216.65 229.36 11.43 o -11 0 2 482.27 473.72 16.46 o -10 0 2 106.44 98.91 6.40 o -9 0 2 362.50 375.18 12.62 o -8 0 2 54.42 50.65 4.02 o -7 0 2 882.37 877.97 24.32 o -6 0 2 610.66 627.25 12.06 o -5 0 2 67.19 67.69 2.19 o -4 0 2 16321.69 16736.54 401.51 o -3 0 2 9673.65 9182.27 167.66 o -2 0 2 376.79 293.16 5.56 o -1 0 2 397.13 468.64 10.51 o 0 0 2 4547.16 4740.05 100.65 o 2 0 2 956.11 910.91 15.46 o 3 0 2 1430.13 1670.62 24.66 o 4 0 2 51.77 41.02 3.73 o 5 0 2 381.29 284.65 15.54 o 6 0 2 861.38 944.31 26.51 o 7 0 2 45.09 49.46 3.38 o 8 0 2 164.48 160.70 8.04 o 9 0 2 905.58 883.39 18.03 o 10 0 2 404.98 430.21 14.81 o -11 1 2 0.46 -2.65 2.65 o -10 1 2 21.70 21.54 3.36 o -9 1 2 2.46 5.94 2.52 o -8 1 2 226.59 219.80 4.85 o -7 1 2 641.64 640.34 11.99 o -6 1 2 352.51 343.13 7.02 o -5 1 2 169.02 179.97 3.02 o -4 1 2 982.34 1029.67 11.98 o -3 1 2 441.14 493.52 5.88 o -2 1 2 737.65 830.06 12.38 o -1 1 2 838.12 841.03 9.60 o 0 1 2 328.02 332.09 6.54 o 1 1 2 170.90 165.46 2.11 o 2 1 2 2185.23 2319.31 23.95 o 3 1 2 1370.50 1267.84 13.32 o 4 1 2 215.50 224.19 3.06 o 5 1 2 297.18 311.66 4.16 o 6 1 2 87.58 87.30 2.30 o 7 1 2 14.33 10.97 3.28 o 8 1 2 8.64 5.57 2.22 o 9 1 2 0.06 6.64 4.64 o 10 1 2 91.28 90.40 4.15 o -10 2 2 222.30 221.27 9.34 o -9 2 2 613.31 634.36 16.74 o -8 2 2 338.83 337.89 6.58 o -7 2 2 749.32 747.83 16.49 o -6 2 2 412.19 413.38 7.13 o -5 2 2 565.57 600.44 8.31 o -4 2 2 4285.55 4390.28 55.51 o -3 2 2 489.99 384.56 10.07 o -2 2 2 102.18 116.13 1.65 o -1 2 2 1980.99 1888.28 21.66 o 0 2 2 462.93 416.16 5.48 o 1 2 2 13312.37 13400.43 167.82 o 2 2 2 2471.88 2514.72 31.80 o 3 2 2 508.28 542.33 7.29 o 4 2 2 1040.48 946.68 12.47 o 5 2 2 2320.94 2160.68 27.73 o 6 2 2 1967.88 1998.97 30.04 o 7 2 2 140.75 140.51 3.69 o 8 2 2 555.59 570.13 10.06 o 9 2 2 627.94 627.03 11.04 o 10 2 2 109.57 102.49 6.32 o -10 3 2 167.79 157.76 5.09 o -9 3 2 282.86 313.74 6.79 o -8 3 2 1033.75 1068.65 15.26 o -7 3 2 1086.61 1175.94 15.90 o -6 3 2 344.09 332.84 5.25 o -5 3 2 318.08 315.82 4.89 o -4 3 2 2473.18 2479.69 31.71 o -3 3 2 87.75 102.91 1.99 o -2 3 2 1890.33 1873.64 23.89 o -1 3 2 10.21 9.96 0.66 o 0 3 2 761.51 845.68 12.63 o 1 3 2 600.21 547.91 8.51 o 2 3 2 243.34 204.02 3.05 o 3 3 2 88.38 80.90 1.90 o 4 3 2 910.80 947.95 12.50 o 5 3 2 616.97 681.91 10.94 o 6 3 2 756.04 742.75 11.99 o 7 3 2 88.45 88.14 3.23 o 8 3 2 509.67 505.57 9.10 o 9 3 2 6.31 5.98 3.91 o 10 3 2 88.05 74.49 4.03 o -10 4 2 283.95 314.48 7.21 o -9 4 2 196.58 200.97 5.28 o -8 4 2 311.58 322.32 11.08 o -7 4 2 112.03 109.12 3.01 o -6 4 2 245.60 252.34 5.12 o -5 4 2 2111.82 2175.08 28.17 o -4 4 2 1409.45 1407.10 18.42 o -3 4 2 911.74 847.94 11.31 o -2 4 2 2460.13 2484.32 31.63 o -1 4 2 648.49 644.85 19.73 o 0 4 2 602.90 584.93 9.04 o 1 4 2 1827.57 1813.13 23.21 o 2 4 2 5297.19 5371.06 67.71 o 3 4 2 231.67 206.21 3.26 o 4 4 2 249.84 255.27 3.96 o 5 4 2 194.34 204.56 6.41 o 6 4 2 534.25 522.45 9.00 o 7 4 2 117.93 132.78 3.80 o 8 4 2 546.84 539.87 9.74 o 9 4 2 347.69 365.49 18.19 o 10 4 2 56.87 53.49 4.65 o -9 5 2 596.30 604.20 11.01 o -8 5 2 180.83 181.88 5.67 o -7 5 2 304.37 311.75 5.70 o -6 5 2 972.50 932.42 12.91 o -5 5 2 351.79 348.27 5.50 o -4 5 2 125.19 132.28 5.33 o -3 5 2 17.82 23.14 1.40 o -2 5 2 225.39 189.37 5.52 o -1 5 2 4.02 -0.90 1.98 o 0 5 2 217.31 208.33 3.81 o 1 5 2 0.46 4.37 2.80 o 2 5 2 581.09 599.44 8.49 o 3 5 2 221.72 248.63 4.15 o 4 5 2 1049.48 1022.56 15.85 o 5 5 2 28.16 27.82 2.84 o 6 5 2 1013.25 1052.58 27.70 o 7 5 2 59.87 57.49 3.64 o 8 5 2 371.47 371.60 15.82 o 9 5 2 52.14 56.67 9.78 o -9 6 2 214.84 230.92 5.29 o -8 6 2 21.35 23.90 5.05 o -7 6 2 36.35 40.50 2.77 o -6 6 2 171.11 175.16 3.83 o -5 6 2 1291.44 1358.56 18.21 o -4 6 2 641.28 652.04 9.54 o -3 6 2 672.22 685.86 16.43 o -2 6 2 857.64 881.36 11.90 o -1 6 2 1068.39 994.02 18.97 o 0 6 2 77.81 80.73 2.29 o 1 6 2 68.17 59.02 5.30 o 2 6 2 1317.73 1420.81 21.60 o 3 6 2 3014.62 2930.18 43.41 o 4 6 2 146.90 145.45 4.52 o 5 6 2 1.35 -1.40 1.40 o 6 6 2 125.39 129.17 6.86 o 7 6 2 548.41 559.12 21.12 o 8 6 2 263.30 256.28 7.75 o -8 7 2 10.17 8.42 5.56 o -7 7 2 0.93 -3.01 7.13 o -6 7 2 419.65 411.67 6.87 o -5 7 2 75.36 76.57 2.83 o -4 7 2 105.02 94.81 3.83 o -3 7 2 331.76 308.89 5.70 o -2 7 2 36.96 46.43 2.58 o -1 7 2 26.69 23.76 2.26 o 0 7 2 665.52 648.32 11.50 o 1 7 2 133.65 132.30 4.03 o 2 7 2 76.18 84.21 5.27 o 3 7 2 228.76 236.61 17.55 o 4 7 2 0.53 -1.89 1.89 o 5 7 2 0.50 -5.21 5.21 o 6 7 2 109.99 101.09 12.25 o 7 7 2 5.12 2.47 2.84 o 8 7 2 36.14 32.76 4.37 o -7 8 2 36.96 33.64 4.45 o -6 8 2 191.99 194.10 6.95 o -5 8 2 487.72 548.31 30.72 o -4 8 2 272.58 289.96 23.49 o -3 8 2 20.51 15.42 4.51 o -2 8 2 746.90 746.36 12.27 o -1 8 2 967.01 966.81 18.87 o 0 8 2 2.35 3.49 4.00 o 1 8 2 14.10 14.54 7.40 o 2 8 2 334.39 321.66 6.34 o 3 8 2 2075.92 2130.49 59.33 o 4 8 2 166.74 169.59 5.56 o 5 8 2 19.59 23.36 4.75 o 6 8 2 225.09 242.20 16.91 o 7 8 2 332.19 319.79 9.04 o -5 9 2 0.77 -0.36 6.49 o -4 9 2 62.78 58.49 9.60 o -3 9 2 21.09 20.40 8.59 o -2 9 2 17.46 15.91 2.84 o -1 9 2 7.73 21.19 7.15 o 0 9 2 0.63 -2.89 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