#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:25:05 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181041 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/21/2212170.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_2212170_Fobs loop_ _publ_author_name 'Cunha-Silva, Lu\'is' 'Shi, Fa-Nian' 'Klinowski, Jacek' 'Trindade, Tito' 'Rocha, Jo\~ao' 'Almeida Paz, Filipe A.' _publ_section_title ; Decaaquadioxobis[\m~3~-N-(phosphonomethyl)iminodiacetato]dimanganesedivanadium dihydrate ; _journal_coeditor_code GK2046 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m372 _journal_page_last m375 _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 110.524 _cell_angle_gamma 90.000 _cell_length_a 10.0956 _cell_length_b 14.9335 _cell_length_c 10.8478 _exptl_crystal_F_000 920.00 _reflns_d_resolution_high 0.7698 _cod_data_source_file gk2046Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'I in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 202.45 _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 13614.39 11556.01 216.12 o 3 0 0 6423.88 6666.02 141.47 o 4 0 0 6607.38 6875.79 128.78 o 5 0 0 590.25 393.52 27.98 o 6 0 0 34618.14 35177.66 717.82 o 7 0 0 7629.83 8184.31 197.96 o 8 0 0 1172.33 1078.54 45.50 o 9 0 0 117.17 123.22 14.41 o 10 0 0 1244.31 1275.28 60.31 o 11 0 0 949.33 758.64 63.04 o 12 0 0 309.36 429.65 54.17 o 2 1 0 952.82 1403.86 20.31 o 3 1 0 80.93 22.55 5.07 o 4 1 0 1029.27 1515.02 24.08 o 5 1 0 592.55 707.27 28.03 o 6 1 0 1111.16 1213.15 20.45 o 7 1 0 6.19 13.03 6.92 o 8 1 0 634.89 668.76 18.31 o 9 1 0 963.32 1054.48 30.06 o 10 1 0 419.21 423.56 19.26 o 11 1 0 70.09 52.81 27.06 o 12 1 0 21.63 -9.90 23.44 o 2 2 0 12908.62 13297.83 185.01 o 3 2 0 779.55 992.97 20.49 o 4 2 0 4839.81 4430.97 68.88 o 5 2 0 2439.86 2592.27 46.73 o 6 2 0 15610.85 15473.39 235.54 o 7 2 0 761.85 767.42 17.75 o 8 2 0 2142.68 2277.45 68.82 o 9 2 0 132.49 85.83 12.62 o 10 2 0 361.10 350.46 23.20 o 11 2 0 372.30 466.72 30.31 o 12 2 0 1866.91 2095.56 149.04 o 1 3 0 2018.22 2065.25 34.24 o 2 3 0 1834.43 1712.06 26.66 o 3 3 0 391.10 348.96 9.21 o 4 3 0 195.94 173.18 8.82 o 5 3 0 1902.88 1918.34 30.35 o 6 3 0 922.78 822.90 30.15 o 7 3 0 151.36 141.26 7.92 o 8 3 0 1841.28 1874.26 37.61 o 9 3 0 3452.98 3693.38 82.44 o 10 3 0 592.77 580.60 24.38 o 11 3 0 1497.30 1630.60 64.59 o 12 3 0 704.21 599.05 39.27 o 0 4 0 7977.45 6798.01 1525.75 o 1 4 0 4517.56 3973.43 63.94 o 2 4 0 12.00 17.39 5.55 o 3 4 0 317.99 218.07 13.46 o 4 4 0 1904.24 1759.31 39.03 o 5 4 0 237.99 251.52 10.97 o 6 4 0 35.30 42.23 7.90 o 7 4 0 6294.30 6373.65 91.29 o 8 4 0 632.48 633.46 24.72 o 9 4 0 140.86 132.68 11.72 o 10 4 0 570.70 549.20 28.61 o 11 4 0 313.60 293.76 26.31 o 12 4 0 37.49 36.46 22.54 o 1 5 0 15.25 29.33 8.19 o 2 5 0 2788.51 2554.03 44.07 o 3 5 0 147.37 101.73 6.28 o 4 5 0 1891.86 1999.01 50.83 o 5 5 0 7495.42 7599.32 106.59 o 6 5 0 1605.14 1593.06 28.38 o 7 5 0 544.23 501.35 18.46 o 8 5 0 508.48 464.93 22.26 o 9 5 0 2977.11 3072.31 96.13 o 10 5 0 68.15 54.46 17.22 o 11 5 0 1838.16 1841.50 81.95 o 0 6 0 1899.43 2303.62 93.35 o 1 6 0 15901.60 16188.52 298.84 o 2 6 0 196.68 211.50 16.36 o 3 6 0 6150.30 5816.67 88.66 o 4 6 0 13.82 19.50 6.36 o 5 6 0 6921.09 7421.61 119.01 o 6 6 0 863.78 873.44 21.90 o 7 6 0 2926.36 2985.13 64.54 o 8 6 0 70.76 108.78 18.15 o 9 6 0 590.99 552.30 33.47 o 10 6 0 68.30 74.50 18.07 o 11 6 0 42.33 28.56 31.15 o 1 7 0 1006.44 1000.46 38.71 o 2 7 0 31.18 18.24 8.19 o 3 7 0 28.17 30.12 6.53 o 4 7 0 881.86 877.88 20.38 o 5 7 0 650.93 689.21 18.20 o 6 7 0 555.41 570.61 25.99 o 7 7 0 77.77 72.34 12.69 o 8 7 0 301.52 340.39 40.02 o 9 7 0 540.66 630.90 44.63 o 10 7 0 504.37 536.69 28.48 o 11 7 0 408.94 440.38 38.71 o 0 8 0 12535.12 12734.06 667.18 o 1 8 0 8065.73 7725.82 133.94 o 2 8 0 5150.69 5077.95 85.75 o 3 8 0 5781.30 5889.48 85.89 o 4 8 0 5285.39 5628.01 92.25 o 5 8 0 28.46 22.36 8.51 o 6 8 0 1801.24 1782.37 48.28 o 7 8 0 1539.05 1503.33 49.41 o 8 8 0 202.42 257.75 35.97 o 9 8 0 176.93 183.22 19.36 o 10 8 0 1061.71 1110.99 88.28 o 11 8 0 315.88 331.85 54.50 o 1 9 0 376.73 396.47 11.37 o 2 9 0 98.86 108.85 6.72 o 3 9 0 1689.55 1844.84 49.28 o 4 9 0 3920.70 4074.22 68.67 o 5 9 0 181.51 155.39 10.08 o 6 9 0 43.50 45.14 16.06 o 7 9 0 20.17 34.56 14.14 o 8 9 0 1739.07 1777.59 68.26 o 9 9 0 81.49 91.28 23.48 o 10 9 0 764.04 735.33 72.14 o 0 10 0 133.33 148.88 16.69 o 1 10 0 13.55 30.34 10.89 o 2 10 0 3184.34 3184.65 51.17 o 3 10 0 19.03 14.84 8.07 o 4 10 0 6387.94 6597.20 116.55 o 5 10 0 872.43 881.78 29.62 o 6 10 0 8.85 12.17 10.29 o 7 10 0 898.99 771.96 35.95 o 8 10 0 22.81 11.40 32.08 o 9 10 0 328.62 431.11 33.90 o 10 10 0 902.69 915.81 61.11 o 1 11 0 767.68 806.77 25.70 o 2 11 0 1920.83 1813.13 31.27 o 3 11 0 4.70 16.58 8.56 o 4 11 0 1.93 -1.95 8.17 o 5 11 0 357.17 320.50 23.33 o 6 11 0 2865.82 3006.89 82.00 o 7 11 0 167.68 136.72 16.91 o 8 11 0 2252.86 2445.20 106.06 o 9 11 0 109.52 100.23 27.19 o 10 11 0 526.56 532.81 37.32 o 0 12 0 97.96 87.77 27.29 o 1 12 0 154.62 180.29 18.66 o 2 12 0 40.73 51.90 49.83 o 3 12 0 984.53 944.90 26.81 o 4 12 0 66.38 50.38 9.88 o 5 12 0 163.33 154.18 25.08 o 6 12 0 377.76 302.44 25.81 o 7 12 0 618.75 578.84 42.15 o 8 12 0 15.81 -17.76 30.64 o 9 12 0 188.11 205.69 35.55 o 1 13 0 386.45 463.62 31.62 o 2 13 0 524.99 568.00 49.01 o 3 13 0 421.27 451.98 30.80 o 4 13 0 167.17 167.77 19.68 o 5 13 0 282.77 186.52 30.94 o 6 13 0 1744.25 1827.99 109.17 o 7 13 0 11.62 28.53 38.22 o 8 13 0 1360.20 1288.19 89.23 o 9 13 0 306.87 296.48 37.37 o 0 14 0 630.61 730.37 58.46 o 1 14 0 1687.20 1672.42 65.55 o 2 14 0 455.70 440.48 34.43 o 3 14 0 5064.51 5168.78 147.72 o 4 14 0 7.61 15.99 19.86 o 5 14 0 2888.59 3174.55 138.91 o 6 14 0 53.51 108.95 31.51 o 7 14 0 369.63 365.17 38.74 o 8 14 0 0.08 47.02 32.65 o 1 15 0 12.41 -10.75 21.26 o 2 15 0 62.55 108.92 24.03 o 3 15 0 4.50 -26.55 27.93 o 4 15 0 10.60 23.28 23.30 o 5 15 0 51.82 55.86 26.67 o 6 15 0 47.42 26.13 46.37 o 7 15 0 94.44 84.82 33.73 o 0 16 0 9.54 44.66 29.15 o 1 16 0 1792.16 1875.59 92.27 o 2 16 0 3.77 -13.88 40.86 o 3 16 0 5511.31 5809.42 235.34 o 4 16 0 105.69 36.13 29.78 o 5 16 0 296.13 262.83 60.63 o 6 16 0 139.66 28.53 34.66 o 1 17 0 22.09 8.73 34.24 o 2 17 0 0.29 -25.59 25.59 o 3 17 0 115.03 130.79 31.58 o 4 17 0 105.50 139.93 31.47 o 5 17 0 362.35 308.96 44.49 o 0 18 0 267.57 385.81 56.29 o 1 18 0 35.19 1.69 33.04 o 2 18 0 488.59 420.24 50.48 o 3 18 0 2506.35 2398.77 125.74 o 4 18 0 571.64 573.19 137.47 o 1 19 0 2.04 -25.62 29.93 o 2 19 0 255.04 221.82 39.69 o -12 1 1 2456.83 2440.25 92.72 o -11 1 1 164.61 166.75 27.26 o -10 1 1 1286.21 1325.97 40.78 o -9 1 1 1502.40 1482.35 38.87 o -8 1 1 3036.07 3206.65 70.51 o -7 1 1 663.94 691.69 20.56 o -6 1 1 22525.19 22622.33 299.83 o -5 1 1 1163.40 1091.38 23.20 o -4 1 1 66.66 182.74 8.39 o -3 1 1 2341.30 2227.37 34.06 o -2 1 1 2412.40 2257.07 81.41 o 1 1 1 2337.63 1112.34 416.50 o 2 1 1 3189.99 3069.87 44.07 o 3 1 1 1417.51 1346.08 20.06 o 4 1 1 1349.49 1526.35 24.00 o 5 1 1 1145.33 1227.83 24.06 o 6 1 1 79.78 92.05 11.44 o 7 1 1 604.18 619.34 28.08 o 8 1 1 4656.73 4796.85 106.22 o 9 1 1 239.55 257.32 31.62 o 10 1 1 2355.18 2350.16 84.03 o 11 1 1 844.82 907.08 63.73 o -12 2 1 44.31 26.37 25.87 o -11 2 1 89.63 73.58 19.84 o -10 2 1 10.12 1.69 13.38 o -9 2 1 78.46 58.26 12.26 o -8 2 1 498.46 489.64 18.24 o -7 2 1 8228.89 8433.98 105.62 o -6 2 1 92.64 118.41 5.60 o -5 2 1 746.13 845.85 24.20 o -4 2 1 558.74 749.01 11.64 o -3 2 1 2088.62 1782.71 24.50 o -2 2 1 427.87 151.48 5.01 o -1 2 1 39515.00 4983.22 7098.79 o 1 2 1 7964.28 6522.36 431.73 o 2 2 1 15569.66 13573.47 205.04 o 3 2 1 922.45 556.84 13.79 o 4 2 1 509.36 543.13 12.81 o 5 2 1 2138.03 2207.01 34.33 o 6 2 1 8.13 24.31 6.60 o 7 2 1 30.62 28.70 6.46 o 8 2 1 16.86 7.77 9.80 o 9 2 1 583.31 460.73 26.35 o 10 2 1 409.84 432.66 29.35 o 11 2 1 7.92 8.74 19.72 o -12 3 1 1175.93 1216.49 59.81 o -11 3 1 163.79 168.85 22.61 o -10 3 1 467.40 521.94 23.41 o -9 3 1 142.58 176.54 14.09 o -8 3 1 801.02 807.97 26.39 o -7 3 1 1128.90 1190.39 27.57 o -6 3 1 3287.05 3391.09 42.53 o -5 3 1 459.18 387.30 8.34 o -4 3 1 1475.36 1518.06 23.14 o -3 3 1 3787.30 4372.97 53.12 o -2 3 1 1600.44 1954.94 23.58 o -1 3 1 315.30 649.99 10.37 o 0 3 1 565.39 315.41 8.80 o 1 3 1 2413.32 1712.51 34.20 o 2 3 1 473.94 784.15 20.77 o 3 3 1 15266.50 15524.29 220.01 o 4 3 1 764.92 883.41 14.45 o 5 3 1 22.33 22.53 6.10 o 6 3 1 43.86 35.89 7.36 o 7 3 1 143.70 126.90 9.38 o 8 3 1 1694.96 1728.18 55.41 o 9 3 1 123.26 131.24 12.01 o 10 3 1 766.28 746.15 36.55 o 11 3 1 23.11 27.95 23.43 o -12 4 1 484.81 482.49 40.74 o -11 4 1 114.22 127.15 24.90 o -10 4 1 1384.30 1256.23 38.20 o -9 4 1 23.46 -6.04 20.20 o -8 4 1 536.98 653.05 19.71 o -7 4 1 2735.97 2590.67 35.52 o -6 4 1 819.35 896.09 15.83 o -5 4 1 13.70 12.35 5.46 o -4 4 1 2725.29 2517.17 34.02 o -3 4 1 21.95 74.70 5.56 o -2 4 1 3282.78 3782.09 45.75 o -1 4 1 9443.01 8037.49 103.82 o 0 4 1 21525.42 20243.27 379.05 o 1 4 1 1339.03 1373.26 26.12 o 2 4 1 28.21 9.44 7.30 o 3 4 1 5911.85 6143.42 96.81 o 4 4 1 3.19 3.54 6.29 o 5 4 1 5814.16 6102.56 93.73 o 6 4 1 834.46 881.55 18.55 o 7 4 1 113.06 141.50 10.91 o 8 4 1 45.06 34.46 15.21 o 9 4 1 2136.40 2347.61 99.35 o 10 4 1 1.86 9.49 19.18 o 11 4 1 122.91 110.89 24.36 o -12 5 1 10.04 9.42 22.03 o -11 5 1 14.36 -12.93 23.25 o -10 5 1 386.73 379.43 31.03 o -9 5 1 1613.62 1735.57 46.34 o -8 5 1 361.26 337.46 13.26 o -7 5 1 1399.96 1335.15 22.43 o -6 5 1 541.32 541.02 16.07 o -5 5 1 92.64 118.61 9.50 o -4 5 1 2524.03 2951.03 38.70 o -3 5 1 650.75 723.68 11.65 o -2 5 1 2094.80 2292.25 33.32 o -1 5 1 9852.56 9482.70 137.59 o 0 5 1 1922.72 1564.11 30.32 o 1 5 1 13162.95 12590.51 241.43 o 2 5 1 155.44 143.16 15.98 o 3 5 1 7314.08 7820.37 123.45 o 4 5 1 15.49 2.66 5.89 o 5 5 1 50.71 60.06 9.65 o 6 5 1 12.74 0.83 7.73 o 7 5 1 303.12 269.41 18.23 o 8 5 1 1017.24 1019.84 37.36 o 9 5 1 1249.64 1261.51 64.96 o 10 5 1 22.85 -18.94 18.94 o 11 5 1 843.99 769.28 67.62 o -11 6 1 71.69 45.06 24.10 o -10 6 1 0.72 -7.78 12.57 o -9 6 1 453.30 474.76 22.41 o -8 6 1 816.64 791.09 30.13 o -7 6 1 1571.08 1662.65 35.96 o -6 6 1 332.17 299.79 10.57 o -5 6 1 114.71 94.50 7.86 o -4 6 1 11.08 28.98 5.29 o -3 6 1 4994.07 4860.12 60.46 o -2 6 1 41.42 107.35 4.97 o -1 6 1 17413.00 16472.35 246.30 o 0 6 1 21.41 40.85 5.97 o 1 6 1 2847.72 2363.45 85.30 o 2 6 1 1410.14 1430.56 29.25 o 3 6 1 17338.34 17061.22 273.46 o 4 6 1 522.14 513.25 14.62 o 5 6 1 1301.19 1236.09 27.84 o 6 6 1 342.19 340.83 26.25 o 7 6 1 168.52 190.70 22.50 o 8 6 1 546.85 554.70 83.08 o 9 6 1 1757.22 1706.10 70.62 o 10 6 1 2133.34 2210.12 105.87 o 11 6 1 2.64 0.50 24.24 o -11 7 1 87.15 98.21 25.76 o -10 7 1 1246.83 1173.57 43.50 o -9 7 1 2253.67 2151.36 60.50 o -8 7 1 216.41 208.37 20.56 o -7 7 1 3741.06 3870.70 77.88 o -6 7 1 4569.56 4520.99 77.27 o -5 7 1 1406.50 1465.75 25.94 o -4 7 1 660.88 651.47 14.95 o -3 7 1 4902.94 4825.38 66.27 o -2 7 1 2.22 5.01 7.08 o -1 7 1 2300.15 2512.79 45.53 o 0 7 1 18.10 46.50 8.50 o 1 7 1 419.14 485.51 20.24 o 2 7 1 2169.50 2116.14 40.06 o 3 7 1 147.22 173.33 13.69 o 4 7 1 1002.26 1104.78 25.07 o 5 7 1 1005.58 1047.78 23.88 o 6 7 1 774.72 763.37 29.89 o 7 7 1 76.07 89.02 14.07 o 8 7 1 1444.62 1593.65 56.93 o 9 7 1 1205.28 1179.19 84.38 o 10 7 1 43.86 73.21 22.40 o 11 7 1 1121.95 1043.44 65.53 o -11 8 1 1418.86 1451.73 87.98 o -10 8 1 69.79 42.72 20.92 o -9 8 1 2375.07 2391.26 118.18 o -8 8 1 335.36 362.24 25.04 o -7 8 1 11.54 -5.15 11.42 o -6 8 1 3651.49 3720.26 78.75 o -5 8 1 4358.46 4493.42 76.89 o -4 8 1 6133.67 6256.80 100.05 o -3 8 1 4366.50 4627.66 69.17 o -2 8 1 10601.29 10497.66 160.67 o -1 8 1 248.65 193.02 7.24 o 0 8 1 807.08 714.24 16.82 o 1 8 1 776.02 742.26 19.41 o 2 8 1 4214.69 4214.23 73.97 o 3 8 1 5062.91 5074.03 86.02 o 4 8 1 3773.92 3880.05 69.18 o 5 8 1 3502.61 3533.50 73.13 o 6 8 1 526.35 487.06 21.60 o 7 8 1 97.60 124.73 20.97 o 8 8 1 228.24 229.95 21.83 o 9 8 1 919.17 965.68 45.67 o 10 8 1 1083.72 1109.94 62.23 o -11 9 1 12.29 58.61 26.24 o -10 9 1 958.64 870.75 43.57 o -9 9 1 2421.49 2492.20 100.25 o -8 9 1 10.40 32.71 18.60 o -7 9 1 991.78 1118.40 53.37 o -6 9 1 1661.38 1754.37 44.68 o -5 9 1 207.12 200.16 11.32 o -4 9 1 2132.34 2299.34 42.84 o -3 9 1 750.69 767.15 17.12 o -2 9 1 51.31 32.54 7.50 o -1 9 1 35.85 33.48 4.56 o 0 9 1 169.52 198.76 8.38 o 1 9 1 170.85 135.74 9.65 o 2 9 1 170.03 183.04 12.36 o 3 9 1 406.24 418.51 15.85 o 4 9 1 269.51 296.94 15.66 o 5 9 1 693.79 688.03 22.19 o 6 9 1 76.97 52.02 15.11 o 7 9 1 614.84 536.49 56.26 o 8 9 1 1753.77 1884.95 69.94 o 9 9 1 5.31 0.83 21.47 o 10 9 1 106.56 111.49 26.69 o -10 10 1 191.57 165.66 24.21 o -9 10 1 866.02 828.51 58.48 o -8 10 1 2285.88 2675.03 94.32 o -7 10 1 43.63 13.39 12.88 o -6 10 1 602.80 572.72 21.02 o -5 10 1 107.98 125.01 20.21 o -4 10 1 5638.66 5599.77 99.17 o -3 10 1 374.48 357.16 11.94 o -2 10 1 3992.81 4305.77 84.55 o -1 10 1 829.99 783.67 22.58 o 0 10 1 4798.95 4721.94 111.47 o 1 10 1 106.87 89.41 11.04 o 2 10 1 8110.89 8044.47 193.72 o 3 10 1 485.35 439.94 21.32 o 4 10 1 1510.40 1698.69 124.94 o 5 10 1 40.94 34.52 13.77 o 6 10 1 5006.64 5006.12 145.68 o 7 10 1 917.72 819.73 36.61 o 8 10 1 1387.67 1445.77 144.24 o 9 10 1 104.60 113.17 51.18 o 10 10 1 309.01 217.52 34.75 o -10 11 1 164.20 212.06 25.35 o -9 11 1 23.72 19.54 29.70 o -8 11 1 5.47 47.11 25.39 o -7 11 1 178.22 117.83 16.34 o -6 11 1 49.81 16.26 12.31 o -5 11 1 300.70 306.63 17.70 o -4 11 1 47.27 35.15 7.25 o -3 11 1 549.80 508.39 19.86 o -2 11 1 0.02 5.52 14.40 o -1 11 1 691.44 595.72 21.80 o 0 11 1 162.66 169.71 14.88 o 1 11 1 33.50 23.60 12.92 o 2 11 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