#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2217515.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_2217515_Fobs loop_ _publ_author_name 'Ge, Chunhua' 'Zhao, Zhen' 'Han, Guangxi' 'Zhang, Xiangdong' _publ_section_title ; Poly[[diaqua-\m~4~-tartrato-\m~2~-tartrato-dimanganese(II)] dihydrate] ; _journal_coeditor_code HB2676 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m360 _journal_volume 64 _journal_year 2008 _space_group_IT_number 13 _symmetry_space_group_name_Hall '-P 2yc' _symmetry_space_group_name_H-M 'P 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 112.149 _cell_angle_gamma 90.000 _cell_length_a 11.0287 _cell_length_b 7.3925 _cell_length_c 10.1654 _exptl_crystal_F_000 484.00 _reflns_d_resolution_high 0.8096 _[local]_cod_data_source_file hb2676Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 130.56 _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, -z+1/2' '-x, -y, -z' 'x, -y, 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 5.11 0.90 0.20 o 2 0 0 6887.84 5415.68 228.60 o 3 0 0 189.06 211.12 2.60 o 4 0 0 2462.44 2484.29 25.38 o 5 0 0 195.32 180.71 3.82 o 6 0 0 11531.62 10435.37 119.27 o 7 0 0 15.68 21.08 1.43 o 8 0 0 3119.20 3313.29 33.32 o 9 0 0 51.49 41.65 1.47 o 10 0 0 291.03 271.43 6.90 o 11 0 0 101.67 102.04 3.86 o 12 0 0 176.31 194.84 5.93 o 0 1 0 1437.29 1402.28 25.81 o 1 1 0 2242.87 2238.44 30.61 o 2 1 0 3712.84 3401.11 43.48 o 3 1 0 5630.40 5528.39 71.45 o 4 1 0 3849.06 3891.23 28.85 o 5 1 0 271.24 227.46 2.02 o 6 1 0 1124.93 1053.82 7.84 o 7 1 0 20.71 17.52 0.50 o 8 1 0 479.86 474.71 4.42 o 9 1 0 505.20 522.85 6.40 o 10 1 0 336.35 336.87 4.69 o 11 1 0 446.25 432.50 7.08 o 12 1 0 125.17 135.02 4.85 o 0 2 0 645.23 685.34 8.65 o 1 2 0 2044.69 2021.35 20.58 o 2 2 0 4.82 6.29 1.33 o 3 2 0 829.89 1036.70 10.74 o 4 2 0 285.67 240.30 3.01 o 5 2 0 769.87 766.47 7.20 o 6 2 0 261.54 297.52 2.63 o 7 2 0 803.21 760.98 7.36 o 8 2 0 72.65 64.54 1.32 o 9 2 0 293.44 270.00 3.93 o 10 2 0 10.94 12.24 0.79 o 11 2 0 108.94 116.81 2.68 o 12 2 0 115.46 111.52 4.47 o 0 3 0 4396.89 4614.44 64.23 o 1 3 0 302.12 290.47 3.45 o 2 3 0 2941.78 2951.89 30.22 o 3 3 0 112.13 117.34 1.77 o 4 3 0 10326.87 9268.52 115.71 o 5 3 0 68.58 90.20 1.58 o 6 3 0 324.28 353.18 7.29 o 7 3 0 71.45 64.06 1.96 o 8 3 0 376.67 396.96 6.59 o 9 3 0 65.28 55.71 2.00 o 10 3 0 1760.98 1777.53 23.62 o 11 3 0 2.43 3.57 0.76 o 0 4 0 488.25 464.96 6.75 o 1 4 0 4.58 2.91 0.28 o 2 4 0 4384.13 4525.33 45.61 o 3 4 0 153.94 200.49 5.71 o 4 4 0 2238.82 2147.88 21.99 o 5 4 0 156.58 140.88 3.03 o 6 4 0 196.88 214.57 4.14 o 7 4 0 88.67 88.35 2.49 o 8 4 0 1432.28 1449.54 24.78 o 9 4 0 104.20 110.27 3.07 o 10 4 0 356.03 372.96 7.21 o 11 4 0 6.89 7.60 2.02 o 0 5 0 49.00 64.33 3.29 o 1 5 0 0.00 1.01 0.26 o 2 5 0 248.79 246.75 2.89 o 3 5 0 145.81 152.26 2.06 o 4 5 0 450.61 481.36 7.43 o 5 5 0 2.99 3.42 0.67 o 6 5 0 5.79 8.03 1.28 o 7 5 0 104.33 97.35 2.77 o 8 5 0 74.09 71.03 2.44 o 9 5 0 72.40 77.07 2.61 o 10 5 0 99.90 91.75 2.98 o 0 6 0 5813.14 6016.31 72.88 o 1 6 0 346.30 370.11 4.11 o 2 6 0 871.74 827.33 9.30 o 3 6 0 2.12 3.34 0.46 o 4 6 0 9.35 9.55 0.68 o 5 6 0 587.67 564.43 8.84 o 6 6 0 1038.16 1054.29 14.96 o 7 6 0 77.85 76.72 2.57 o 8 6 0 730.78 748.40 11.65 o 9 6 0 158.92 163.01 4.19 o 0 7 0 821.73 824.41 15.06 o 1 7 0 100.41 107.90 2.18 o 2 7 0 782.74 776.43 9.04 o 3 7 0 95.14 93.54 2.08 o 4 7 0 1582.82 1575.24 21.11 o 5 7 0 11.95 10.04 1.51 o 6 7 0 1329.84 1361.80 18.97 o 7 7 0 141.12 143.07 4.21 o 8 7 0 128.82 126.57 5.04 o 0 8 0 792.18 807.77 16.36 o 1 8 0 36.11 35.67 1.33 o 2 8 0 228.90 213.14 7.43 o 3 8 0 6.60 6.96 0.92 o 4 8 0 163.88 160.40 3.93 o 5 8 0 6.66 7.80 1.02 o 6 8 0 200.68 206.58 6.75 o 1 9 0 1.34 0.97 0.79 o 2 9 0 102.27 103.53 4.33 o -12 1 1 173.50 169.08 5.42 o -11 1 1 446.34 456.10 7.23 o -10 1 1 165.27 148.36 2.61 o -9 1 1 262.28 246.66 3.05 o -8 1 1 853.69 880.46 7.47 o -7 1 1 3.00 4.92 0.37 o -6 1 1 1286.32 1284.02 9.39 o -5 1 1 4132.90 4164.82 30.36 o -4 1 1 323.65 338.86 2.70 o -3 1 1 10175.89 8599.04 89.79 o -2 1 1 1035.37 1036.60 10.65 o -1 1 1 1740.62 1760.69 25.84 o 0 1 1 9026.82 6987.28 939.01 o 1 1 1 4122.72 3817.95 44.23 o 3 1 1 4021.77 4116.21 33.15 o 4 1 1 806.86 855.86 6.94 o 5 1 1 3705.68 3694.12 27.90 o 6 1 1 2040.40 2086.40 15.06 o 7 1 1 1798.72 1730.08 13.87 o 8 1 1 15.88 16.83 0.69 o 9 1 1 48.19 50.24 1.42 o 10 1 1 53.48 48.88 1.47 o 11 1 1 232.39 218.27 3.68 o 12 1 1 93.36 97.95 2.89 o -12 2 1 208.45 212.81 6.42 o -11 2 1 44.07 45.05 4.67 o -10 2 1 697.19 731.58 7.44 o -9 2 1 854.67 854.41 8.36 o -8 2 1 1194.72 1216.65 10.06 o -7 2 1 3549.01 3552.43 27.48 o -6 2 1 1876.37 1948.05 14.00 o -5 2 1 1512.66 1597.13 14.20 o -4 2 1 3854.89 3880.48 35.32 o -3 2 1 24.44 19.19 2.45 o -2 2 1 2310.78 2129.54 21.62 o -1 2 1 763.18 814.04 7.21 o 0 2 1 1629.97 1806.35 18.34 o 1 2 1 6630.50 6052.48 73.12 o 2 2 1 3955.24 3806.52 39.95 o 3 2 1 3848.69 3611.21 40.29 o 4 2 1 68.09 54.40 1.11 o 5 2 1 617.04 631.93 7.57 o 6 2 1 247.14 243.33 2.86 o 7 2 1 1095.71 1097.38 10.25 o 8 2 1 206.06 187.35 3.16 o 9 2 1 1552.64 1559.11 16.68 o 10 2 1 186.68 193.40 3.34 o 11 2 1 716.08 746.54 9.16 o -12 3 1 2.15 2.13 0.69 o -11 3 1 10.85 12.41 1.10 o -10 3 1 99.26 91.40 2.69 o -9 3 1 2.19 3.80 0.69 o -8 3 1 116.03 116.46 2.83 o -7 3 1 352.60 349.27 5.74 o -6 3 1 103.40 116.57 2.61 o -5 3 1 363.11 375.15 5.76 o -4 3 1 37.40 51.39 1.12 o -3 3 1 890.02 892.63 9.42 o -2 3 1 234.68 209.64 2.24 o -1 3 1 427.86 540.47 5.05 o 0 3 1 1.66 5.91 0.62 o 1 3 1 208.94 185.10 2.42 o 2 3 1 1603.75 1733.71 17.67 o 3 3 1 3500.57 3654.35 37.35 o 4 3 1 685.07 654.25 7.30 o 5 3 1 863.25 923.88 10.07 o 6 3 1 7.89 7.77 1.19 o 7 3 1 77.15 76.40 2.92 o 8 3 1 198.71 193.46 4.94 o 9 3 1 107.58 101.49 2.82 o 10 3 1 149.98 148.20 3.69 o 11 3 1 144.56 139.44 4.76 o -11 4 1 5.34 5.57 0.86 o -10 4 1 245.16 231.87 4.88 o -9 4 1 121.79 120.52 3.14 o -8 4 1 33.75 33.94 1.56 o -7 4 1 908.90 919.83 12.91 o -6 4 1 115.32 112.63 2.72 o -5 4 1 82.73 94.39 4.00 o -4 4 1 2141.99 2109.44 26.54 o -3 4 1 91.57 111.30 1.81 o -2 4 1 68.81 74.68 2.68 o -1 4 1 2419.66 2445.52 21.22 o 0 4 1 95.68 114.98 1.56 o 1 4 1 1539.47 1546.00 13.72 o 2 4 1 405.99 376.73 4.55 o 3 4 1 490.03 518.89 6.04 o 4 4 1 187.99 195.94 2.85 o 5 4 1 144.88 140.32 3.08 o 6 4 1 42.74 47.90 1.75 o 7 4 1 180.96 171.93 3.77 o 8 4 1 30.41 28.95 1.50 o 9 4 1 650.93 646.03 10.18 o 10 4 1 1.00 1.49 0.59 o -10 5 1 274.59 284.71 12.17 o -9 5 1 332.48 320.33 6.13 o -8 5 1 495.16 505.45 8.30 o -7 5 1 169.24 161.98 3.70 o -6 5 1 90.66 86.44 2.48 o -5 5 1 726.88 730.03 10.54 o -4 5 1 737.14 699.62 7.94 o -3 5 1 3964.59 4034.70 39.95 o -2 5 1 1165.18 1301.43 11.80 o -1 5 1 3475.71 3465.27 29.95 o 0 5 1 39.80 35.14 1.32 o 1 5 1 570.56 556.22 5.92 o 2 5 1 362.21 331.28 3.67 o 3 5 1 1376.78 1446.68 15.32 o 4 5 1 765.74 754.15 13.62 o 5 5 1 2187.61 2204.14 28.24 o 6 5 1 322.91 328.79 5.88 o 7 5 1 669.78 641.63 9.95 o 8 5 1 183.41 166.52 4.00 o 9 5 1 319.64 327.77 6.38 o 10 5 1 0.33 6.04 1.40 o -9 6 1 199.98 196.83 8.48 o -8 6 1 124.94 118.19 3.34 o -7 6 1 536.07 524.18 8.64 o -6 6 1 728.49 734.75 20.08 o -5 6 1 230.44 227.90 4.54 o -4 6 1 90.73 87.77 2.46 o -3 6 1 24.75 25.96 0.99 o -2 6 1 178.15 160.81 2.64 o -1 6 1 839.53 836.19 8.07 o 0 6 1 957.18 988.45 9.38 o 1 6 1 548.29 539.80 5.59 o 2 6 1 19.92 24.22 0.81 o 3 6 1 2.65 2.18 0.55 o 4 6 1 26.64 21.41 1.24 o 5 6 1 223.22 218.30 4.92 o 6 6 1 259.65 267.39 5.30 o 7 6 1 508.01 486.68 12.30 o 8 6 1 0.99 2.71 1.09 o 9 6 1 122.72 122.04 4.96 o -8 7 1 189.00 194.01 4.66 o -7 7 1 0.03 0.67 0.60 o -6 7 1 100.95 104.16 3.07 o -5 7 1 1.81 5.71 0.87 o -4 7 1 1.56 3.54 2.25 o -3 7 1 39.67 37.36 1.65 o -2 7 1 155.25 148.92 2.68 o -1 7 1 23.99 25.92 1.48 o 0 7 1 115.68 119.90 2.00 o 1 7 1 145.05 142.23 2.22 o 2 7 1 4.39 3.93 0.54 o 3 7 1 12.21 14.79 0.87 o 4 7 1 2.10 3.61 0.55 o 5 7 1 234.32 227.21 4.96 o 6 7 1 0.58 1.87 0.69 o 7 7 1 7.82 8.55 1.06 o -6 8 1 255.13 269.47 5.68 o -5 8 1 314.29 317.68 6.21 o -4 8 1 132.20 128.53 3.44 o -3 8 1 143.24 140.57 7.70 o -2 8 1 241.22 231.34 7.00 o -1 8 1 288.45 274.77 5.55 o 0 8 1 210.39 216.04 4.37 o 1 8 1 1316.21 1390.26 18.44 o 2 8 1 178.67 179.67 4.52 o 3 8 1 304.43 307.24 4.70 o 4 8 1 142.16 139.19 3.63 o 5 8 1 100.18 91.73 2.96 o -2 9 1 88.07 91.16 4.07 o -1 9 1 155.89 154.62 5.42 o 0 9 1 37.95 32.80 2.33 o -12 0 2 24.42 20.68 1.64 o -11 0 2 884.18 883.05 17.13 o -10 0 2 50.14 59.39 1.83 o -9 0 2 176.48 188.29 3.52 o -8 0 2 211.97 219.28 3.05 o -7 0 2 1561.82 1605.58 16.50 o -6 0 2 10.49 31.71 0.85 o -5 0 2 3093.61 2979.39 29.86 o -4 0 2 614.16 587.04 10.20 o -3 0 2 1052.51 1129.22 11.51 o -2 0 2 5517.93 5272.62 54.28 o -1 0 2 5480.60 4993.49 90.82 o 0 0 2 120.12 110.48 1.72 o 1 0 2 17046.98 10741.36 183.54 o 2 0 2 823.39 847.36 10.75 o 3 0 2 2425.52 2514.30 30.71 o 4 0 2 1275.98 1339.28 16.94 o 5 0 2 6732.70 6385.51 121.72 o 6 0 2 518.14 551.04 7.89 o 7 0 2 3109.50 3224.81 39.87 o 8 0 2 1145.35 1140.52 15.31 o 9 0 2 269.88 259.64 4.78 o 10 0 2 120.16 125.53 3.11 o 11 0 2 806.23 831.84 17.29 o -12 1 2 139.02 154.30 4.99 o -11 1 2 559.86 569.95 16.09 o -10 1 2 49.05 47.76 1.04 o -9 1 2 129.98 117.99 2.00 o -8 1 2 295.18 275.20 2.83 o -7 1 2 4.64 6.36 0.36 o -6 1 2 179.65 163.97 1.59 o -5 1 2 4685.80 4437.64 32.39 o -4 1 2 949.53 1029.64 8.17 o -3 1 2 6189.89 6113.51 54.33 o -2 1 2 652.76 667.02 6.03 o -1 1 2 2.73 7.65 1.24 o 0 1 2 0.54 6.26 0.40 o 1 1 2 173.38 132.21 4.98 o 2 1 2 6953.97 6727.97 131.96 o 3 1 2 1800.99 1903.97 16.61 o 4 1 2 176.81 177.41 1.82 o 5 1 2 3055.33 3169.62 29.23 o 6 1 2 1495.64 1511.65 13.69 o 7 1 2 627.55 609.70 6.21 o 8 1 2 3.02 3.21 0.41 o 9 1 2 7.42 6.33 0.52 o 10 1 2 76.36 71.24 2.19 o 11 1 2 114.61 108.26 2.47 o -12 2 2 9.02 9.51 1.34 o -11 2 2 102.95 113.00 2.42 o -10 2 2 6.21 7.50 0.66 o -9 2 2 643.64 643.31 7.29 o -8 2 2 398.55 379.64 3.70 o -7 2 2 274.00 261.41 2.69 o -6 2 2 501.65 538.37 5.28 o -5 2 2 776.51 827.14 8.96 o -4 2 2 4433.52 4322.41 45.24 o -3 2 2 1769.60 1871.34 18.90 o -2 2 2 2623.91 2688.00 21.25 o -1 2 2 570.08 493.41 4.55 o 0 2 2 37.05 17.21 1.78 o 1 2 2 1465.74 1780.50 17.98 o 2 2 2 10186.10 9655.68 237.84 o 3 2 2 58.99 58.73 1.18 o 4 2 2 298.05 273.71 3.74 o 5 2 2 268.90 296.84 3.87 o 6 2 2 93.37 90.64 1.78 o 7 2 2 413.06 411.18 4.54 o 8 2 2 54.27 57.45 1.56 o 9 2 2 0.52 1.65 0.77 o 10 2 2 12.93 11.04 1.03 o 11 2 2 103.83 105.64 3.96 o -12 3 2 2.02 2.08 0.66 o -11 3 2 193.90 187.32 3.38 o -10 3 2 76.57 78.29 1.95 o -9 3 2 2366.74 2357.37 21.25 o -8 3 2 179.48 179.68 2.53 o -7 3 2 4475.68 4592.71 46.00 o -6 3 2 16.96 20.55 0.88 o -5 3 2 2342.34 2377.10 24.22 o -4 3 2 691.23 664.89 7.42 o -3 3 2 7732.94 7158.41 67.63 o -2 3 2 2969.23 2951.93 25.95 o -1 3 2 5051.35 4955.23 44.24 o 0 3 2 719.86 769.57 8.18 o 1 3 2 1140.14 1233.65 12.79 o 2 3 2 1151.88 1155.46 12.10 o 3 3 2 3588.87 3616.35 36.23 o 4 3 2 736.46 742.83 8.28 o 5 3 2 190.00 149.00 2.41 o 6 3 2 328.21 366.08 4.77 o 7 3 2 7.37 7.25 1.12 o 8 3 2 767.76 758.22 11.21 o 9 3 2 740.89 746.67 11.29 o 10 3 2 343.20 330.93 6.31 o -11 4 2 181.59 186.49 4.32 o -10 4 2 67.49 66.90 2.33 o -9 4 2 636.28 629.26 9.69 o -8 4 2 165.15 153.06 3.48 o -7 4 2 1550.31 1539.54 20.25 o -6 4 2 1326.01 1292.38 17.14 o -5 4 2 1313.83 1392.52 18.17 o -4 4 2 1549.43 1643.67 17.12 o -3 4 2 1762.39 1864.53 16.36 o -2 4 2 0.78 2.99 0.31 o -1 4 2 1382.72 1189.08 10.69 o 0 4 2 2777.15 3051.17 26.36 o 1 4 2 2361.26 2434.37 24.68 o 2 4 2 4139.62 4146.84 41.48 o 3 4 2 2389.89 2538.84 25.88 o 4 4 2 875.73 865.60 9.63 o 5 4 2 248.49 237.32 3.49 o 6 4 2 519.19 528.98 8.25 o 7 4 2 501.88 537.92 8.57 o 8 4 2 17.12 19.16 1.85 o 9 4 2 691.05 696.06 20.01 o 10 4 2 18.71 18.35 1.36 o -11 5 2 16.67 25.27 3.51 o -10 5 2 90.42 85.52 3.61 o -9 5 2 94.42 86.50 2.73 o -8 5 2 165.70 152.93 6.42 o -7 5 2 849.11 837.70 12.14 o -6 5 2 34.16 34.87 1.82 o -5 5 2 68.58 66.69 2.08 o -4 5 2 1183.24 1167.93 15.62 o -3 5 2 6.54 5.69 0.47 o -2 5 2 43.04 40.36 0.92 o -1 5 2 508.51 517.41 5.21 o 0 5 2 403.66 407.88 4.32 o 1 5 2 23.78 28.54 1.01 o 2 5 2 572.96 559.25 6.60 o 3 5 2 57.55 61.95 1.47 o 4 5 2 3.87 7.90 0.82 o 5 5 2 32.43 36.71 1.61 o 6 5 2 85.92 79.90 2.48 o 7 5 2 92.06 78.32 2.57 o 8 5 2 121.46 123.67 5.15 o 9 5 2 19.52 22.23 1.51 o -10 6 2 38.17 43.44 6.12 o -9 6 2 131.67 122.40 3.46 o -8 6 2 127.35 119.88 3.54 o -7 6 2 597.14 597.01 9.49 o -6 6 2 39.66 36.88 1.67 o -5 6 2 173.95 181.04 3.90 o -4 6 2 96.73 89.67 3.52 o -3 6 2 40.01 35.32 1.48 o -2 6 2 31.81 36.70 1.40 o -1 6 2 1933.97 2025.91 18.11 o 0 6 2 260.00 241.45 3.02 o 1 6 2 1059.07 1069.16 10.14 o 2 6 2 3.68 4.11 0.41 o 3 6 2 142.35 145.85 2.65 o 4 6 2 38.45 46.94 1.81 o 5 6 2 547.86 533.55 8.57 o 6 6 2 100.91 95.92 2.88 o 7 6 2 236.23 233.32 7.44 o 8 6 2 112.73 104.20 4.57 o -8 7 2 47.80 50.22 2.20 o -7 7 2 50.00 47.67 3.78 o -6 7 2 93.75 81.18 2.64 o -5 7 2 688.61 657.05 10.20 o -4 7 2 55.32 52.07 1.99 o -3 7 2 1315.71 1328.27 17.99 o -2 7 2 9.39 13.07 1.01 o -1 7 2 1067.65 1078.64 14.81 o 0 7 2 11.75 12.12 0.67 o 1 7 2 360.51 374.62 4.38 o 2 7 2 41.26 45.78 1.42 o 3 7 2 159.34 160.60 2.96 o 4 7 2 164.12 176.30 4.63 o 5 7 2 1151.04 1156.23 16.45 o 6 7 2 117.10 113.97 5.96 o 7 7 2 733.00 765.00 16.76 o -6 8 2 16.83 13.78 1.95 o -5 8 2 12.91 12.74 1.22 o -4 8 2 208.54 209.84 4.61 o -3 8 2 3.13 3.09 0.73 o -2 8 2 349.82 357.47 15.87 o -1 8 2 11.53 12.00 1.04 o 0 8 2 129.96 121.51 4.42 o 1 8 2 430.37 434.27 10.21 o 2 8 2 20.83 20.17 1.09 o 3 8 2 245.52 239.45 4.03 o 4 8 2 4.45 4.89 0.66 o -1 9 2 70.12 64.24 3.31 o -12 1 3 595.37 646.85 14.06 o -11 1 3 85.09 79.58 2.79 o -10 1 3 951.76 1019.04 11.33 o -9 1 3 257.68 238.52 2.62 o 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