#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/35/2203571.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_2203571_Fobs loop_ _publ_author_name 'Gao, Shan' 'Huo, Li-Hua' 'Zhang, Zhu-Yan' 'Kong, Li-Li' 'Zhao, Jing-Gui' _publ_section_title ; Tetraaquabis[(2-oxo-4H-pyridin-1-yl)acetato]magnesium(II) ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m679 _journal_page_last m681 _journal_volume 60 _journal_year 2004 _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 113.697 _cell_angle_gamma 90.000 _cell_length_a 10.5498 _cell_length_b 7.0985 _cell_length_c 13.0563 _exptl_crystal_F_000 420.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file ci6369Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' kk in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 114.85 _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 2 0 0 812.39 728.76 7.17 o 3 0 0 913.09 786.21 7.70 o 4 0 0 215.54 186.43 0.84 o 5 0 0 332.57 312.77 1.23 o 6 0 0 42.31 44.30 0.67 o 7 0 0 2.31 5.08 0.84 o 8 0 0 47.03 39.57 0.89 o 9 0 0 5.88 4.73 0.85 o 10 0 0 559.68 529.75 4.55 o 11 0 0 140.28 151.89 1.78 o 12 0 0 13.95 10.19 1.22 o 1 1 0 927.13 895.82 8.80 o 2 1 0 620.96 571.83 2.51 o 3 1 0 1382.41 1388.48 15.38 o 4 1 0 43.22 38.21 0.79 o 5 1 0 366.12 391.49 6.66 o 6 1 0 418.11 451.66 3.74 o 7 1 0 217.72 202.98 2.47 o 8 1 0 190.99 194.57 1.63 o 9 1 0 11.02 8.50 0.61 o 10 1 0 0.65 2.27 0.72 o 11 1 0 5.62 4.62 0.72 o 12 1 0 2.99 3.38 0.81 o 0 2 0 914.27 1063.62 11.61 o 1 2 0 580.51 609.73 6.05 o 2 2 0 205.60 193.66 3.29 o 3 2 0 8.34 8.06 0.22 o 4 2 0 752.48 718.48 8.79 o 5 2 0 710.01 703.83 9.61 o 6 2 0 2.41 0.56 0.42 o 7 2 0 64.11 54.94 1.16 o 8 2 0 3.66 3.22 0.59 o 9 2 0 120.86 121.89 2.50 o 10 2 0 1.26 1.85 0.71 o 11 2 0 20.43 22.43 1.72 o 12 2 0 36.28 32.03 1.41 o 1 3 0 252.56 249.59 1.79 o 2 3 0 1571.44 1589.90 4.63 o 3 3 0 186.89 170.23 1.43 o 4 3 0 0.08 0.08 0.27 o 5 3 0 47.89 45.89 0.46 o 6 3 0 0.05 -0.07 0.37 o 7 3 0 308.07 304.01 3.35 o 8 3 0 97.75 108.86 1.20 o 9 3 0 181.00 184.47 3.85 o 10 3 0 0.54 0.96 0.63 o 11 3 0 17.41 19.23 1.22 o 0 4 0 1874.74 1918.97 51.02 o 1 4 0 60.74 48.34 0.43 o 2 4 0 685.16 705.54 5.78 o 3 4 0 52.76 61.59 1.55 o 4 4 0 0.13 0.70 0.29 o 5 4 0 70.60 70.75 0.96 o 6 4 0 198.59 185.84 3.46 o 7 4 0 89.75 82.30 2.23 o 8 4 0 210.04 228.93 2.41 o 9 4 0 23.36 29.01 0.71 o 10 4 0 36.95 43.88 0.83 o 11 4 0 77.77 95.52 1.76 o 1 5 0 63.22 59.71 0.57 o 2 5 0 156.06 161.23 1.42 o 3 5 0 0.01 -0.05 0.37 o 4 5 0 264.55 273.48 1.82 o 5 5 0 250.19 251.57 2.70 o 6 5 0 310.50 320.08 7.85 o 7 5 0 22.59 27.44 1.08 o 8 5 0 43.37 37.56 1.42 o 9 5 0 45.91 47.32 1.37 o 10 5 0 5.25 3.88 0.82 o 0 6 0 95.55 87.34 2.34 o 1 6 0 132.74 125.40 1.02 o 2 6 0 132.08 131.11 1.28 o 3 6 0 305.33 317.69 8.36 o 4 6 0 19.87 16.12 0.58 o 5 6 0 126.35 133.65 4.83 o 6 6 0 1.47 0.48 0.52 o 7 6 0 59.77 58.62 2.55 o 8 6 0 15.51 15.38 1.13 o 9 6 0 0.27 0.55 0.76 o 1 7 0 0.28 0.75 0.31 o 2 7 0 29.02 29.49 0.78 o 3 7 0 37.69 39.44 1.34 o 4 7 0 2.83 3.26 0.42 o 5 7 0 5.98 5.61 0.65 o 6 7 0 3.76 4.30 0.60 o 7 7 0 3.94 1.46 0.74 o 8 7 0 4.46 3.38 0.77 o 0 8 0 145.01 151.50 6.49 o 1 8 0 106.37 109.53 3.12 o 2 8 0 174.69 180.60 3.30 o 3 8 0 14.23 12.92 0.60 o 4 8 0 0.75 1.21 0.47 o 5 8 0 0.04 0.22 0.50 o 6 8 0 15.61 12.54 0.82 o 1 9 0 10.10 8.62 0.43 o 2 9 0 0.98 1.52 0.50 o -12 1 1 12.28 9.28 0.87 o -11 1 1 10.15 12.23 1.44 o -10 1 1 130.36 116.97 1.88 o -9 1 1 28.31 27.20 0.70 o -8 1 1 0.54 1.25 0.47 o -7 1 1 175.44 146.51 2.18 o -6 1 1 2389.39 2321.35 38.66 o -5 1 1 1065.21 1010.17 10.95 o -4 1 1 335.56 287.29 1.43 o -3 1 1 1662.74 1707.28 29.02 o -2 1 1 5671.96 6022.02 32.68 o -1 1 1 571.38 616.80 10.05 o 0 1 1 999.54 984.36 7.37 o 1 1 1 1131.35 1148.70 9.04 o 2 1 1 643.62 583.58 7.91 o 3 1 1 124.10 98.73 1.17 o 4 1 1 758.63 791.92 5.40 o 5 1 1 1113.57 1143.87 11.57 o 6 1 1 578.68 553.31 2.45 o 7 1 1 286.04 269.33 2.22 o 8 1 1 4.67 2.77 0.54 o 9 1 1 120.19 113.04 1.04 o 10 1 1 86.85 88.52 1.44 o 11 1 1 0.60 -0.08 0.75 o 12 1 1 1.22 1.60 0.84 o -12 2 1 8.90 12.00 0.78 o -11 2 1 0.17 0.23 0.77 o -10 2 1 23.96 19.76 0.78 o -9 2 1 5.91 10.92 0.62 o -8 2 1 28.91 26.91 0.84 o -7 2 1 5.45 8.54 0.49 o -6 2 1 48.63 59.20 0.61 o -5 2 1 152.97 184.18 2.00 o -4 2 1 110.24 125.57 1.15 o -3 2 1 966.17 1020.75 10.29 o -2 2 1 10.84 11.41 0.41 o -1 2 1 1430.50 1708.99 9.87 o 0 2 1 4315.55 4753.16 47.74 o 1 2 1 799.90 780.60 17.07 o 2 2 1 558.60 564.93 2.47 o 3 2 1 66.99 63.44 0.90 o 4 2 1 57.58 51.54 1.26 o 5 2 1 35.26 24.52 0.59 o 6 2 1 80.26 80.73 1.95 o 7 2 1 159.10 152.35 4.34 o 8 2 1 1.29 -0.29 0.52 o 9 2 1 4.97 4.90 0.68 o 10 2 1 6.79 4.30 0.90 o 11 2 1 11.94 15.40 1.16 o -12 3 1 0.18 -0.17 0.72 o -11 3 1 4.88 5.45 0.67 o -10 3 1 0.26 1.37 0.60 o -9 3 1 0.44 -0.40 0.57 o -8 3 1 9.46 12.54 0.73 o -7 3 1 35.03 33.50 0.53 o -6 3 1 634.41 590.82 5.60 o -5 3 1 5.31 10.10 0.31 o -4 3 1 35.35 35.27 0.60 o -3 3 1 1005.23 1032.11 7.19 o -2 3 1 369.13 363.19 3.06 o -1 3 1 35.14 28.13 0.44 o 0 3 1 1466.22 1676.78 32.17 o 1 3 1 116.57 129.54 1.19 o 2 3 1 224.46 209.45 2.34 o 3 3 1 18.14 26.55 0.57 o 4 3 1 302.92 318.44 4.03 o 5 3 1 46.48 40.53 0.51 o 6 3 1 34.15 32.43 0.57 o 7 3 1 808.59 864.32 11.46 o 8 3 1 25.32 31.22 0.87 o 9 3 1 147.40 163.99 4.55 o 10 3 1 4.85 10.22 0.74 o 11 3 1 2.42 3.47 0.76 o -11 4 1 6.40 9.15 1.04 o -10 4 1 0.34 -0.02 0.66 o -9 4 1 44.14 46.15 1.38 o -8 4 1 32.82 28.36 0.72 o -7 4 1 0.17 1.14 0.49 o -6 4 1 130.54 126.72 1.42 o -5 4 1 29.16 27.19 0.87 o -4 4 1 16.84 21.90 0.73 o -3 4 1 28.15 28.21 0.65 o -2 4 1 0.82 1.86 0.24 o -1 4 1 636.71 676.04 3.61 o 0 4 1 1.14 3.87 0.24 o 1 4 1 183.73 197.47 1.62 o 2 4 1 1.14 1.48 0.32 o 3 4 1 695.89 734.56 11.45 o 4 4 1 31.31 32.73 0.53 o 5 4 1 45.46 46.39 0.59 o 6 4 1 169.02 171.14 1.56 o 7 4 1 19.38 24.35 0.89 o 8 4 1 3.27 2.25 0.59 o 9 4 1 3.28 3.19 0.59 o 10 4 1 9.00 9.86 1.02 o -10 5 1 3.70 3.03 0.76 o -9 5 1 5.72 5.59 0.73 o -8 5 1 320.81 360.38 6.42 o -7 5 1 11.47 10.74 0.62 o -6 5 1 3.82 5.03 0.46 o -5 5 1 234.19 253.22 1.69 o -4 5 1 24.64 22.60 0.46 o -3 5 1 456.96 448.27 6.80 o -2 5 1 1026.41 1070.56 5.89 o -1 5 1 5.32 3.78 0.45 o 0 5 1 19.41 23.77 0.34 o 1 5 1 159.02 164.52 2.15 o 2 5 1 368.69 402.96 4.25 o 3 5 1 9.29 9.44 0.57 o 4 5 1 20.55 18.13 0.51 o 5 5 1 88.57 95.24 2.46 o 6 5 1 0.02 0.27 0.44 o 7 5 1 64.92 68.15 0.72 o 8 5 1 266.44 286.07 5.77 o 9 5 1 33.69 33.78 1.11 o 10 5 1 3.05 3.41 0.72 o -9 6 1 60.19 50.73 1.18 o -8 6 1 40.73 35.73 1.35 o -7 6 1 184.36 171.99 6.48 o -6 6 1 53.04 49.61 3.92 o -5 6 1 0.28 0.95 0.62 o -4 6 1 12.39 11.84 0.42 o -3 6 1 108.47 118.05 1.77 o -2 6 1 65.90 65.44 1.86 o -1 6 1 48.66 49.58 0.63 o 0 6 1 7.27 6.88 0.30 o 1 6 1 138.36 153.92 1.71 o 2 6 1 137.80 148.36 2.12 o 3 6 1 9.69 9.10 0.39 o 4 6 1 5.36 5.07 0.58 o 5 6 1 0.37 0.40 0.50 o 6 6 1 11.92 12.90 0.72 o 7 6 1 195.77 209.12 4.18 o 8 6 1 8.95 11.61 0.82 o 9 6 1 22.24 27.02 0.97 o -8 7 1 2.16 2.45 0.66 o -7 7 1 155.59 132.40 3.73 o -6 7 1 23.60 26.22 2.09 o -5 7 1 110.45 103.41 5.10 o -4 7 1 199.19 208.30 4.02 o -3 7 1 221.49 230.68 4.87 o -2 7 1 38.46 39.59 1.09 o -1 7 1 85.29 84.82 1.85 o 0 7 1 2.50 3.54 0.31 o 1 7 1 33.76 33.87 1.32 o 2 7 1 0.14 0.76 0.52 o 3 7 1 39.42 40.11 0.79 o 4 7 1 94.46 93.40 3.18 o 5 7 1 10.99 10.08 0.74 o 6 7 1 11.88 10.39 1.22 o 7 7 1 51.26 45.62 1.47 o -6 8 1 13.36 12.82 0.90 o -5 8 1 5.61 5.96 0.54 o -4 8 1 18.49 18.51 1.88 o -3 8 1 0.93 0.74 0.44 o -2 8 1 0.34 1.12 0.34 o -1 8 1 30.74 23.55 0.98 o 0 8 1 66.39 58.88 1.11 o 1 8 1 32.94 31.91 0.71 o 2 8 1 38.92 37.53 0.88 o 3 8 1 1.23 0.63 0.49 o 4 8 1 11.97 13.50 0.60 o 5 8 1 90.01 95.48 1.64 o -2 9 1 2.04 1.71 0.43 o -1 9 1 3.52 2.93 0.42 o 0 9 1 156.20 113.76 2.85 o 1 9 1 9.43 7.21 0.52 o 2 9 1 1.59 1.01 0.49 o -13 0 2 22.19 24.00 1.83 o -12 0 2 38.02 44.54 4.31 o -11 0 2 34.79 36.34 1.26 o -10 0 2 382.17 377.51 11.28 o -9 0 2 8.29 15.89 0.77 o -8 0 2 257.62 267.62 1.79 o -7 0 2 6.58 12.22 0.94 o -6 0 2 782.42 809.56 21.69 o -5 0 2 86.73 73.95 3.30 o -4 0 2 2585.96 2625.94 72.68 o -3 0 2 128.98 87.94 3.80 o -2 0 2 1874.79 2163.50 4.55 o -1 0 2 5.85 7.25 0.12 o 0 0 2 13190.97 12108.83 237.34 o 1 0 2 791.23 699.09 28.52 o 2 0 2 3356.97 3463.65 9.92 o 3 0 2 57.72 46.50 1.30 o 4 0 2 46.06 43.34 2.04 o 5 0 2 421.63 458.14 5.15 o 6 0 2 115.15 85.63 1.13 o 7 0 2 10.80 5.08 0.74 o 8 0 2 18.37 20.49 0.94 o 9 0 2 8.73 7.72 0.95 o 10 0 2 11.12 8.90 1.08 o 11 0 2 118.32 120.29 8.22 o -13 1 2 19.06 17.79 1.03 o -12 1 2 0.05 1.32 0.75 o -11 1 2 108.72 114.43 2.25 o -10 1 2 2.62 1.72 0.56 o -9 1 2 8.38 10.17 0.55 o -8 1 2 30.41 32.17 0.60 o -7 1 2 1.70 3.55 0.43 o -6 1 2 1.18 1.25 0.44 o -5 1 2 2983.98 3394.50 53.80 o -4 1 2 526.99 511.19 4.21 o -3 1 2 383.36 353.62 5.05 o -2 1 2 5300.02 5626.02 62.97 o -1 1 2 3590.02 3842.61 33.58 o 0 1 2 154.47 156.14 2.44 o 1 1 2 8.84 12.26 0.45 o 2 1 2 54.87 57.25 0.56 o 3 1 2 62.61 63.19 0.48 o 4 1 2 10.30 8.70 0.62 o 5 1 2 14.67 11.12 0.38 o 6 1 2 550.18 554.06 5.23 o 7 1 2 25.57 22.02 1.16 o 8 1 2 71.42 59.44 0.77 o 9 1 2 68.04 70.77 1.00 o 10 1 2 4.54 5.84 0.73 o 11 1 2 4.77 7.50 0.93 o -12 2 2 0.43 1.46 0.66 o -11 2 2 17.71 17.56 0.66 o -10 2 2 6.56 6.90 0.57 o -9 2 2 384.03 385.47 6.14 o -8 2 2 475.64 469.76 4.24 o -7 2 2 349.50 341.52 3.51 o -6 2 2 119.17 97.73 1.30 o -5 2 2 390.83 386.71 5.58 o -4 2 2 618.42 582.84 7.00 o -3 2 2 456.42 493.94 5.73 o -2 2 2 12184.91 13644.41 146.35 o -1 2 2 2322.48 2695.29 46.00 o 0 2 2 223.77 212.10 2.47 o 1 2 2 3005.02 3248.45 32.29 o 2 2 2 612.04 557.46 3.61 o 3 2 2 1653.58 1702.54 14.18 o 4 2 2 2409.63 2510.80 30.54 o 5 2 2 663.26 664.15 8.03 o 6 2 2 145.33 133.97 1.32 o 7 2 2 120.17 119.97 1.31 o 8 2 2 162.66 154.22 2.81 o 9 2 2 2.61 2.56 0.63 o 10 2 2 0.03 0.89 0.71 o 11 2 2 0.29 1.82 0.81 o -12 3 2 2.63 2.83 0.71 o -11 3 2 5.62 7.24 0.71 o -10 3 2 42.50 35.64 1.03 o -9 3 2 186.75 183.94 2.37 o -8 3 2 54.61 51.29 0.89 o -7 3 2 307.24 313.63 5.01 o -6 3 2 0.04 0.46 0.32 o -5 3 2 28.82 29.73 0.79 o -4 3 2 10.94 8.72 0.36 o -3 3 2 37.66 46.71 0.64 o -2 3 2 139.78 138.50 1.87 o -1 3 2 26.26 34.52 0.97 o 0 3 2 995.25 1127.11 11.79 o 1 3 2 568.79 599.00 8.95 o 2 3 2 777.98 781.49 6.47 o 3 3 2 264.27 244.71 1.04 o 4 3 2 464.48 458.02 5.57 o 5 3 2 95.45 90.40 1.38 o 6 3 2 137.28 147.35 2.78 o 7 3 2 509.89 532.19 8.54 o 8 3 2 119.92 131.65 1.97 o 9 3 2 26.12 30.06 1.67 o 10 3 2 13.77 12.78 0.83 o 11 3 2 18.45 19.65 1.73 o -11 4 2 9.17 11.58 1.13 o -10 4 2 18.11 18.25 0.80 o -9 4 2 7.85 7.97 0.58 o -8 4 2 588.39 593.28 9.22 o -7 4 2 210.68 220.20 3.16 o -6 4 2 6.65 7.66 0.54 o -5 4 2 9.52 11.25 0.41 o -4 4 2 82.17 76.60 1.36 o -3 4 2 487.92 508.09 8.57 o -2 4 2 51.39 52.50 0.37 o -1 4 2 36.16 31.14 1.14 o 0 4 2 372.24 364.98 4.27 o 1 4 2 119.81 118.44 0.51 o 2 4 2 982.33 1073.32 13.57 o 3 4 2 37.88 29.63 0.45 o 4 4 2 314.30 312.39 4.51 o 5 4 2 224.61 208.73 1.63 o 6 4 2 0.58 1.52 0.44 o 7 4 2 241.82 255.41 2.46 o 8 4 2 88.14 90.85 2.08 o 9 4 2 10.50 12.71 0.89 o 10 4 2 8.22 9.66 0.81 o -11 5 2 8.57 6.97 0.76 o -10 5 2 30.58 28.90 1.23 o -9 5 2 0.09 0.11 0.53 o -8 5 2 3.53 5.06 0.72 o -7 5 2 7.29 7.17 0.64 o -6 5 2 4.08 3.95 0.60 o -5 5 2 0.41 1.12 0.35 o -4 5 2 79.79 84.13 1.29 o -3 5 2 136.95 142.06 0.94 o -2 5 2 0.57 2.94 0.56 o -1 5 2 192.98 189.21 2.23 o 0 5 2 346.30 346.22 2.65 o 1 5 2 706.46 716.32 9.95 o 2 5 2 0.28 0.65 0.33 o 3 5 2 0.37 0.89 0.37 o 4 5 2 17.64 15.56 0.60 o 5 5 2 113.77 103.83 2.87 o 6 5 2 111.69 113.40 2.66 o 7 5 2 61.42 65.79 0.80 o 8 5 2 1.55 1.50 0.60 o 9 5 2 3.94 4.55 0.83 o -10 6 2 4.07 5.95 0.72 o -9 6 2 227.47 283.68 3.25 o -8 6 2 61.61 81.41 1.48 o -7 6 2 236.56 205.63 8.04 o -6 6 2 82.99 80.05 4.29 o -5 6 2 79.03 88.21 3.53 o -4 6 2 0.28 0.97 0.66 o -3 6 2 27.21 26.69 0.47 o -2 6 2 2.76 2.16 0.29 o -1 6 2 10.00 8.82 0.28 o 0 6 2 83.57 77.54 1.35 o 1 6 2 372.21 402.05 7.30 o 2 6 2 131.17 136.33 4.25 o 3 6 2 194.81 207.74 1.90 o 4 6 2 248.63 254.12 3.92 o 5 6 2 41.52 37.44 1.39 o 6 6 2 0.18 -0.33 0.50 o 7 6 2 6.81 6.43 0.70 o 8 6 2 0.04 0.48 0.58 o -8 7 2 61.64 48.25 2.01 o -7 7 2 6.34 5.24 1.01 o -6 7 2 26.38 20.86 2.07 o -5 7 2 3.26 3.41 0.41 o -4 7 2 55.28 54.54 2.05 o -3 7 2 41.57 44.47 1.26 o -2 7 2 67.00 57.70 1.87 o -1 7 2 33.82 28.34 1.45 o 0 7 2 5.88 7.30 0.44 o 1 7 2 10.27 11.67 0.54 o 2 7 2 138.47 140.02 2.16 o 3 7 2 10.93 11.62 0.49 o 4 7 2 111.69 117.04 2.51 o 5 7 2 7.64 7.50 0.66 o 6 7 2 67.35 63.01 2.47 o 7 7 2 0.14 1.76 0.65 o -6 8 2 23.75 25.51 0.97 o -5 8 2 0.08 0.72 0.43 o -4 8 2 26.66 29.09 1.73 o -3 8 2 0.28 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