#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:37:29 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181076 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/56/2215618.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_2215618_Fobs loop_ _publ_author_name 'Huang, Xin-Yang' 'Wang, Yu-Ling' _publ_section_title ; Disodium dimanganese(II) trioxalate dihydrate ; _journal_coeditor_code NG2327 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2577 _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 100.416 _cell_angle_gamma 90.000 _cell_length_a 5.9374 _cell_length_b 15.7847 _cell_length_c 7.1668 _exptl_crystal_F_000 448.00 _reflns_d_resolution_high 0.7702 _cod_data_source_file ng2327Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' c in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 115.15 _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 2048.43 2121.18 25.88 o 2 0 0 896.07 893.58 14.00 o 3 0 0 3648.43 3917.84 41.89 o 4 0 0 335.05 301.59 23.41 o 5 0 0 203.75 228.17 17.27 o 6 0 0 602.21 566.93 30.80 o 7 0 0 821.53 800.45 42.04 o 1 1 0 1584.46 1577.90 9.90 o 2 1 0 1159.19 1144.96 16.85 o 3 1 0 1997.31 2120.42 28.79 o 4 1 0 25.67 32.88 4.99 o 5 1 0 491.19 491.65 14.41 o 6 1 0 936.50 934.37 29.69 o 7 1 0 1.89 5.23 9.23 o 0 2 0 94.52 107.91 1.70 o 1 2 0 1772.18 1796.28 9.04 o 2 2 0 707.91 674.24 7.90 o 3 2 0 1279.73 1380.34 22.45 o 4 2 0 98.54 113.26 7.60 o 5 2 0 6.12 8.73 2.81 o 6 2 0 182.15 158.92 12.84 o 7 2 0 27.62 20.65 8.46 o 1 3 0 8047.95 7931.29 39.87 o 2 3 0 764.95 851.88 9.32 o 3 3 0 4050.35 4099.56 29.03 o 4 3 0 305.14 324.07 10.83 o 5 3 0 1507.15 1541.96 25.83 o 6 3 0 40.72 42.42 6.21 o 7 3 0 94.91 105.13 15.64 o 0 4 0 6176.34 6164.33 39.17 o 1 4 0 763.18 789.23 5.87 o 2 4 0 4250.85 4178.18 22.34 o 3 4 0 275.41 274.97 7.05 o 4 4 0 1843.77 1853.43 37.08 o 5 4 0 203.85 212.80 11.00 o 6 4 0 1203.16 1197.84 26.17 o 7 4 0 466.95 483.44 21.45 o 1 5 0 397.89 412.05 4.43 o 2 5 0 854.05 866.94 16.10 o 3 5 0 430.91 417.81 8.39 o 4 5 0 683.13 689.49 11.49 o 5 5 0 482.42 465.30 21.60 o 6 5 0 57.18 60.69 7.53 o 7 5 0 5.83 11.63 5.47 o 0 6 0 3138.17 3254.11 19.81 o 1 6 0 5737.91 5924.83 35.54 o 2 6 0 5218.73 5430.54 41.27 o 3 6 0 499.48 488.23 10.65 o 4 6 0 87.74 81.82 4.90 o 5 6 0 585.02 578.75 16.25 o 6 6 0 308.95 321.24 13.59 o 7 6 0 238.80 225.67 16.93 o 1 7 0 13258.69 13501.94 107.75 o 2 7 0 1189.58 1204.52 11.92 o 3 7 0 1850.91 1849.53 15.62 o 4 7 0 51.81 57.52 4.93 o 5 7 0 73.69 62.23 6.60 o 6 7 0 85.44 79.90 8.12 o 7 7 0 834.18 862.86 25.57 o 0 8 0 52.52 68.13 4.02 o 1 8 0 335.16 268.03 5.44 o 2 8 0 1436.74 1344.36 12.42 o 3 8 0 2180.59 2216.51 19.15 o 4 8 0 71.50 76.32 4.47 o 5 8 0 10.05 11.23 4.39 o 6 8 0 430.88 440.12 15.64 o 1 9 0 1323.74 1349.08 11.50 o 2 9 0 1944.94 2002.37 15.87 o 3 9 0 266.32 269.43 6.86 o 4 9 0 50.39 49.32 4.20 o 5 9 0 1045.02 1073.11 22.32 o 6 9 0 47.00 62.96 8.28 o 0 10 0 6523.48 6773.17 42.34 o 1 10 0 46.06 43.27 2.47 o 2 10 0 2439.39 2453.90 21.06 o 3 10 0 76.21 64.28 3.97 o 4 10 0 298.38 277.57 7.80 o 5 10 0 505.17 519.50 13.64 o 6 10 0 531.38 507.33 23.44 o 1 11 0 1273.10 1254.75 10.45 o 2 11 0 330.48 346.56 6.27 o 3 11 0 682.81 719.51 12.64 o 4 11 0 370.43 380.55 9.95 o 5 11 0 1458.68 1492.34 26.34 o 6 11 0 98.94 71.75 18.00 o 0 12 0 1683.46 1708.23 21.85 o 1 12 0 12.66 17.39 2.17 o 2 12 0 0.20 1.10 2.94 o 3 12 0 87.77 74.51 4.92 o 4 12 0 0.30 6.16 2.29 o 5 12 0 37.15 33.65 8.21 o 6 12 0 160.23 160.55 15.27 o 1 13 0 1162.84 1184.25 17.45 o 2 13 0 149.65 132.44 5.80 o 3 13 0 1640.65 1650.17 22.23 o 4 13 0 15.28 9.38 3.70 o 5 13 0 519.33 552.85 19.52 o 0 14 0 5948.23 6133.07 57.91 o 1 14 0 1900.20 1962.31 21.53 o 2 14 0 15.29 14.19 2.75 o 3 14 0 75.10 73.53 5.72 o 4 14 0 1092.50 1111.88 19.86 o 5 14 0 421.28 415.68 15.80 o 1 15 0 194.25 201.07 9.88 o 2 15 0 338.67 334.53 11.14 o 3 15 0 22.51 14.74 4.13 o 4 15 0 2.30 4.03 3.03 o 5 15 0 305.59 306.54 15.74 o 0 16 0 1609.66 1640.02 53.28 o 1 16 0 7.47 11.62 4.40 o 2 16 0 741.55 783.36 27.34 o 3 16 0 27.99 31.78 4.98 o 4 16 0 47.40 57.43 6.42 o 1 17 0 1423.76 1440.33 26.63 o 2 17 0 53.00 47.02 7.33 o 3 17 0 351.65 348.89 15.21 o 4 17 0 368.33 366.26 15.81 o 0 18 0 102.11 98.93 15.05 o 1 18 0 188.37 202.82 11.62 o 2 18 0 254.48 262.02 13.47 o 3 18 0 169.53 158.27 10.56 o 1 19 0 0.54 -1.55 8.29 o 2 19 0 358.64 320.96 14.27 o 0 20 0 225.52 222.97 23.73 o 1 20 0 49.16 29.52 8.88 o -7 1 1 190.66 201.73 15.22 o -6 1 1 280.78 287.62 17.26 o -5 1 1 188.57 198.15 13.09 o -4 1 1 1411.70 1393.52 23.97 o -3 1 1 3865.96 3889.56 40.92 o -2 1 1 8194.66 8389.33 63.96 o -1 1 1 7703.92 7682.72 55.50 o 0 1 1 646.58 633.03 4.59 o 1 1 1 47.99 56.05 1.86 o 2 1 1 30.88 30.13 2.67 o 3 1 1 1845.93 1844.67 19.26 o 4 1 1 413.57 446.21 12.40 o 5 1 1 248.71 256.02 11.65 o 6 1 1 98.19 84.79 8.97 o 7 1 1 758.65 754.68 26.60 o -7 2 1 249.53 261.58 16.64 o -6 2 1 1277.72 1272.80 32.03 o -5 2 1 854.61 839.78 35.17 o -4 2 1 451.86 407.05 11.35 o -3 2 1 6592.33 6752.11 49.95 o -2 2 1 11455.54 11228.77 53.57 o -1 2 1 117.75 138.60 2.74 o 0 2 1 6569.49 6316.92 24.02 o 1 2 1 1127.43 1078.06 6.78 o 2 2 1 3432.51 3141.55 12.88 o 3 2 1 2.64 2.99 1.71 o 4 2 1 1399.41 1400.11 14.80 o 5 2 1 207.66 193.46 10.44 o 6 2 1 2473.31 2492.21 50.86 o 7 2 1 844.43 775.87 31.29 o -7 3 1 72.11 69.01 11.31 o -6 3 1 112.24 101.75 10.09 o -5 3 1 725.05 738.60 17.50 o -4 3 1 2188.03 2262.35 31.80 o -3 3 1 5270.27 5431.13 42.84 o -2 3 1 4559.96 4870.46 36.93 o -1 3 1 346.15 337.90 5.37 o 0 3 1 2488.04 2454.51 8.20 o 1 3 1 760.27 726.79 6.22 o 2 3 1 1797.30 1935.83 15.24 o 3 3 1 1292.54 1285.28 19.90 o 4 3 1 417.60 408.60 8.82 o 5 3 1 135.61 109.41 8.72 o 6 3 1 163.00 142.79 11.43 o 7 3 1 93.34 105.64 12.64 o -7 4 1 191.23 185.00 14.04 o -6 4 1 91.74 94.93 11.93 o -5 4 1 2029.10 2053.21 29.81 o -4 4 1 1377.59 1433.43 20.46 o -3 4 1 93.14 95.12 4.69 o -2 4 1 657.61 670.45 10.40 o -1 4 1 691.57 598.41 5.51 o 0 4 1 1154.57 1173.47 7.31 o 1 4 1 1169.32 1320.90 12.21 o 2 4 1 15.59 20.44 2.59 o 3 4 1 592.22 556.02 7.63 o 4 4 1 500.07 515.77 10.09 o 5 4 1 1994.32 1978.24 37.87 o 6 4 1 26.83 36.35 7.16 o 7 4 1 258.80 253.44 14.03 o -7 5 1 78.35 77.36 10.60 o -6 5 1 610.49 610.63 20.50 o -5 5 1 3010.03 3120.99 37.90 o -4 5 1 1797.47 1843.55 18.90 o -3 5 1 3995.63 4132.88 28.22 o -2 5 1 10615.94 10989.09 88.43 o -1 5 1 3284.32 3061.96 18.75 o 0 5 1 5.95 5.53 1.59 o 1 5 1 11.18 29.98 3.49 o 2 5 1 958.99 981.77 14.25 o 3 5 1 3688.45 3621.54 22.42 o 4 5 1 12.77 13.39 3.61 o 5 5 1 5895.52 6112.63 53.91 o 6 5 1 768.81 769.58 20.92 o 7 5 1 33.49 33.34 7.38 o -7 6 1 258.05 258.10 16.26 o -6 6 1 67.88 62.06 8.77 o -5 6 1 334.73 305.95 12.26 o -4 6 1 217.62 233.81 9.23 o -3 6 1 380.21 390.21 7.59 o -2 6 1 1954.20 1940.75 15.30 o -1 6 1 1477.02 1505.89 22.27 o 0 6 1 8167.75 8032.52 48.82 o 1 6 1 988.95 988.25 10.48 o 2 6 1 411.70 387.85 6.12 o 3 6 1 412.47 391.60 7.28 o 4 6 1 1524.34 1591.19 14.65 o 5 6 1 214.81 200.19 11.06 o 6 6 1 285.10 261.69 12.76 o 7 6 1 95.81 85.56 10.60 o -7 7 1 9.12 -0.55 8.81 o -6 7 1 11.71 13.53 3.95 o -5 7 1 16.17 11.84 4.31 o -4 7 1 198.53 191.94 6.97 o -3 7 1 970.23 991.09 11.52 o -2 7 1 28.81 26.61 2.24 o -1 7 1 1251.94 1270.71 14.87 o 0 7 1 276.83 322.17 4.08 o 1 7 1 36.61 33.90 2.53 o 2 7 1 297.09 279.02 5.79 o 3 7 1 74.58 68.08 3.65 o 4 7 1 107.23 100.23 4.94 o 5 7 1 6.39 4.95 4.20 o 6 7 1 160.32 151.45 11.45 o -7 8 1 287.16 315.66 27.96 o -6 8 1 411.06 401.95 23.86 o -5 8 1 2062.41 2133.99 30.41 o -4 8 1 486.33 476.89 10.75 o -3 8 1 1718.64 1762.76 15.33 o -2 8 1 1227.64 1154.93 12.48 o -1 8 1 613.93 560.80 9.52 o 0 8 1 7654.58 7660.46 38.41 o 1 8 1 146.62 163.33 4.42 o 2 8 1 214.10 184.21 4.61 o 3 8 1 91.71 91.11 3.94 o 4 8 1 533.99 546.93 10.51 o 5 8 1 1118.95 1138.11 31.95 o 6 8 1 453.70 409.37 33.89 o -6 9 1 604.96 613.70 22.05 o -5 9 1 105.92 94.31 6.63 o -4 9 1 5.51 7.43 3.23 o -3 9 1 655.72 642.79 9.60 o -2 9 1 1667.02 1677.72 15.79 o -1 9 1 9576.77 9883.70 74.51 o 0 9 1 89.53 97.00 3.29 o 1 9 1 3353.72 3406.33 20.56 o 2 9 1 0.31 6.00 1.40 o 3 9 1 1147.23 1185.94 12.18 o 4 9 1 705.52 712.31 10.53 o 5 9 1 1919.43 1971.74 32.90 o 6 9 1 906.47 858.98 32.73 o -6 10 1 310.97 312.25 15.84 o -5 10 1 258.94 247.54 9.60 o -4 10 1 152.51 160.98 7.54 o -3 10 1 584.09 564.44 12.20 o -2 10 1 3.56 5.49 2.14 o -1 10 1 115.37 118.52 5.32 o 0 10 1 406.31 402.61 6.30 o 1 10 1 57.27 63.91 3.12 o 2 10 1 91.55 92.70 3.79 o 3 10 1 383.03 362.49 9.02 o 4 10 1 680.43 707.75 11.86 o 5 10 1 153.96 144.68 11.50 o 6 10 1 158.30 155.00 14.26 o -6 11 1 29.18 11.66 2.95 o -5 11 1 39.56 38.00 4.43 o -4 11 1 2185.82 2183.07 30.58 o -3 11 1 3876.62 3969.23 35.68 o -2 11 1 112.78 128.05 6.44 o -1 11 1 43.05 52.64 5.26 o 0 11 1 884.40 848.24 10.89 o 1 11 1 289.01 270.31 6.55 o 2 11 1 37.42 39.76 3.20 o 3 11 1 1004.54 1056.98 12.69 o 4 11 1 354.72 329.14 9.12 o 5 11 1 548.64 523.90 50.99 o 6 11 1 1.95 1.24 6.16 o -6 12 1 459.62 436.97 22.59 o -5 12 1 1166.93 1175.18 24.19 o -4 12 1 772.97 755.49 16.68 o -3 12 1 3001.78 2992.79 37.97 o -2 12 1 2897.92 2957.08 25.49 o -1 12 1 12.42 9.10 3.57 o 0 12 1 24.93 26.52 2.53 o 1 12 1 61.97 67.76 3.45 o 2 12 1 2619.54 2757.26 20.93 o 3 12 1 302.31 296.04 7.91 o 4 12 1 1868.59 1889.81 31.87 o 5 12 1 150.53 149.74 13.47 o -5 13 1 17.80 13.93 7.82 o -4 13 1 217.85 215.59 9.14 o -3 13 1 13.31 23.51 4.39 o -2 13 1 1.97 7.20 3.60 o -1 13 1 2100.83 2089.13 25.23 o 0 13 1 185.89 197.26 6.46 o 1 13 1 1145.10 1160.05 12.92 o 2 13 1 159.58 136.74 6.81 o 3 13 1 622.73 639.31 14.78 o 4 13 1 41.76 44.78 6.68 o 5 13 1 390.54 437.35 27.30 o -5 14 1 99.07 78.13 11.14 o -4 14 1 6.94 11.26 3.74 o -3 14 1 29.12 21.09 5.40 o -2 14 1 362.45 363.46 9.87 o -1 14 1 163.58 164.55 6.39 o 0 14 1 2198.74 2278.18 26.65 o 1 14 1 630.49 636.30 12.56 o 2 14 1 16.89 18.44 3.65 o 3 14 1 500.84 466.29 13.05 o 4 14 1 1.82 9.03 2.89 o 5 14 1 234.21 240.09 15.99 o -5 15 1 45.23 42.71 6.53 o -4 15 1 570.48 564.55 22.30 o -3 15 1 1097.91 1045.67 16.49 o -2 15 1 741.90 719.42 13.86 o -1 15 1 1181.09 1187.91 20.52 o 0 15 1 7.82 12.82 4.20 o 1 15 1 579.71 620.91 22.32 o 2 15 1 1.64 4.62 3.50 o 3 15 1 1914.04 1909.30 34.22 o 4 15 1 66.75 60.01 10.85 o -4 16 1 30.66 20.74 4.68 o -3 16 1 348.75 346.90 11.92 o -2 16 1 1556.30 1602.89 31.29 o -1 16 1 58.33 59.97 5.17 o 0 16 1 2141.16 2124.94 34.96 o 1 16 1 57.85 71.41 13.06 o 2 16 1 964.76 989.57 27.88 o 3 16 1 5.58 4.55 4.23 o 4 16 1 303.43 326.34 31.91 o -4 17 1 77.14 83.42 7.75 o -3 17 1 169.27 160.37 10.33 o -2 17 1 902.88 886.24 17.64 o -1 17 1 84.89 75.93 7.54 o 0 17 1 2.02 7.57 3.91 o 1 17 1 162.54 173.26 10.40 o 2 17 1 109.07 121.35 9.95 o 3 17 1 178.61 168.93 11.31 o 4 17 1 0.64 3.61 3.85 o -3 18 1 153.25 143.77 10.86 o -2 18 1 440.90 421.93 21.36 o -1 18 1 257.33 268.52 13.66 o 0 18 1 941.32 928.36 22.15 o 1 18 1 196.40 216.64 12.22 o 2 18 1 434.66 467.85 17.99 o 3 18 1 49.46 27.18 10.27 o -2 19 1 106.53 110.08 15.60 o -1 19 1 636.35 622.07 27.52 o 0 19 1 7.26 8.80 4.93 o 1 19 1 467.99 457.43 19.46 o 2 19 1 33.41 15.70 5.86 o -1 20 1 179.02 182.07 15.89 o 0 20 1 203.46 201.81 16.58 o 1 20 1 364.63 381.38 17.34 o -7 0 2 1936.74 1993.42 78.46 o -6 0 2 97.21 91.37 14.92 o -5 0 2 1027.71 1080.24 35.31 o -4 0 2 544.11 629.92 24.70 o -3 0 2 1130.91 1101.33 28.17 o -2 0 2 2065.76 2237.34 32.95 o -1 0 2 774.46 818.07 17.97 o 1 0 2 505.71 537.55 10.53 o 2 0 2 2016.87 1973.17 25.77 o 3 0 2 3688.25 3721.16 56.82 o 4 0 2 3208.84 3199.10 54.08 o 5 0 2 647.93 548.62 26.50 o 6 0 2 1119.04 1105.21 34.96 o 7 0 2 53.82 53.14 13.94 o -7 1 2 106.32 117.38 11.18 o -6 1 2 3073.87 3189.47 55.69 o -5 1 2 356.60 358.53 15.54 o -4 1 2 145.92 151.19 10.30 o -3 1 2 533.03 589.56 14.93 o -2 1 2 1755.23 1617.49 27.65 o -1 1 2 12.53 27.66 3.35 o 0 1 2 654.23 657.66 6.72 o 1 1 2 364.92 325.36 4.97 o 2 1 2 5.02 3.48 2.44 o 3 1 2 3991.01 3991.18 37.76 o 4 1 2 0.05 8.44 3.68 o 5 1 2 325.04 318.80 10.83 o 6 1 2 96.03 88.20 9.99 o 7 1 2 68.47 51.82 30.14 o -7 2 2 23.53 19.27 6.65 o -6 2 2 263.30 238.20 17.24 o -5 2 2 511.65 507.05 17.75 o -4 2 2 0.41 5.90 2.65 o -3 2 2 2910.31 3156.14 44.54 o -2 2 2 25.16 35.50 4.55 o -1 2 2 105.88 116.88 4.16 o 0 2 2 2728.95 2810.09 14.94 o 1 2 2 396.95 439.68 5.74 o 2 2 2 3455.00 3500.66 28.90 o 3 2 2 1926.51 1990.14 14.97 o 4 2 2 8.14 8.61 3.45 o 5 2 2 345.38 359.42 21.26 o 6 2 2 649.16 641.67 19.41 o 7 2 2 0.05 8.46 4.74 o -7 3 2 10.49 9.12 3.96 o -6 3 2 1027.99 1071.60 28.67 o -5 3 2 141.87 136.69 10.01 o -4 3 2 4393.53 4643.80 43.56 o -3 3 2 3479.02 3588.70 39.52 o -2 3 2 459.23 442.29 7.76 o -1 3 2 21.87 29.38 4.00 o 0 3 2 1773.10 1778.16 13.86 o 1 3 2 1479.57 1293.72 7.99 o 2 3 2 1.10 0.87 2.39 o 3 3 2 5997.13 5951.46 31.12 o 4 3 2 347.95 341.59 9.69 o 5 3 2 3519.44 3540.77 50.83 o 6 3 2 4.62 10.38 5.13 o 7 3 2 263.19 239.87 14.27 o -7 4 2 447.49 462.36 22.10 o -6 4 2 54.58 47.48 9.92 o -5 4 2 2713.67 2788.13 42.32 o -4 4 2 1217.52 1255.69 23.03 o -3 4 2 1523.24 1476.92 20.03 o -2 4 2 814.94 754.39 9.28 o -1 4 2 272.68 213.79 5.13 o 0 4 2 183.96 137.77 3.45 o 1 4 2 15.10 19.79 3.14 o 2 4 2 4538.60 4525.03 26.84 o 3 4 2 344.10 334.48 5.02 o 4 4 2 5107.24 5164.78 48.31 o 5 4 2 347.24 343.51 16.00 o 6 4 2 663.06 675.90 20.38 o -7 5 2 24.61 11.84 7.42 o -6 5 2 97.15 75.71 11.52 o -5 5 2 1281.80 1358.94 27.39 o -4 5 2 97.49 85.65 5.96 o -3 5 2 431.44 412.37 8.15 o -2 5 2 1705.06 1652.21 14.39 o -1 5 2 62.84 55.34 2.54 o 0 5 2 54.63 61.83 3.19 o 1 5 2 69.13 56.04 3.53 o 2 5 2 69.91 68.79 3.28 o 3 5 2 82.21 83.68 3.44 o 4 5 2 374.85 378.41 10.40 o 5 5 2 8.46 5.76 4.82 o 6 5 2 50.50 48.60 9.98 o -7 6 2 396.52 316.84 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