#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/26/2212645.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_2212645_Fobs loop_ _publ_author_name 'Liu, Hong' 'Xu, Lin' _publ_section_title ; Disodium bis(2-aminopyridinium) hexahydrogen hexamolybdonickelate(II) dihydrate ; _journal_coeditor_code MG2019 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m872 _journal_page_last m874 _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 107.372 _cell_angle_gamma 90.000 _cell_length_a 6.8592 _cell_length_b 14.6298 _cell_length_c 16.1289 _exptl_crystal_F_000 1244.00 _reflns_d_resolution_high 0.8050 _[local]_cod_data_source_file mg2019Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' aa in P2(1)/n P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 454.29 _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 0 312.71 309.65 45.20 o 2 0 0 900.73 1173.04 169.86 o 3 0 0 31766.00 30915.89 866.47 o 4 0 0 8383.42 7804.84 541.11 o 5 0 0 8043.71 8866.56 647.23 o 6 0 0 10405.74 10224.07 784.95 o 7 0 0 3932.94 3760.27 565.51 o 8 0 0 3455.79 3583.61 636.93 o 1 1 0 12538.06 14014.00 247.10 o 2 1 0 37667.16 39072.61 565.41 o 3 1 0 8432.91 9709.49 512.49 o 4 1 0 51.78 60.67 99.84 o 5 1 0 21539.00 21605.03 693.98 o 6 1 0 1094.48 1111.42 245.27 o 7 1 0 818.85 709.22 244.49 o 8 1 0 4659.50 4918.81 530.37 o 0 2 0 15235.61 16653.75 342.41 o 1 2 0 257.09 303.62 65.66 o 2 2 0 1028.80 988.54 141.28 o 3 2 0 150.28 272.32 103.02 o 4 2 0 115.28 160.06 118.99 o 5 2 0 5457.15 6268.19 404.94 o 6 2 0 1098.53 1154.94 247.38 o 7 2 0 25.10 59.37 175.81 o 8 2 0 3008.80 3037.30 419.00 o 1 3 0 36.35 71.03 55.57 o 2 3 0 1368.48 1340.78 107.61 o 3 3 0 17.91 81.65 88.40 o 4 3 0 1520.70 1413.49 198.93 o 5 3 0 1429.52 1572.34 241.32 o 6 3 0 133.04 192.21 183.72 o 7 3 0 193.65 255.47 396.44 o 0 4 0 59.03 23.24 71.77 o 1 4 0 19175.29 18582.97 387.46 o 2 4 0 820.43 766.20 115.04 o 3 4 0 102.70 104.77 67.97 o 4 4 0 4342.69 4150.27 307.38 o 5 4 0 5063.72 5143.55 390.55 o 6 4 0 374.47 257.75 176.89 o 7 4 0 94.32 95.97 174.44 o 1 5 0 460.53 487.40 73.23 o 2 5 0 992.60 909.74 108.42 o 3 5 0 15505.65 15952.13 390.10 o 4 5 0 107.76 84.27 90.49 o 5 5 0 11617.97 11630.13 417.75 o 6 5 0 7565.85 7384.55 501.11 o 7 5 0 18.38 10.35 158.79 o 0 6 0 64113.79 58467.82 1106.94 o 1 6 0 2456.17 2720.36 141.84 o 2 6 0 4423.85 4730.38 217.07 o 3 6 0 62739.33 62458.93 794.64 o 4 6 0 1624.93 1666.18 184.05 o 5 6 0 487.53 825.13 219.85 o 6 6 0 13451.65 12956.37 648.26 o 7 6 0 2181.42 2424.88 362.59 o 1 7 0 12204.65 11626.38 297.95 o 2 7 0 23765.16 24382.76 377.28 o 3 7 0 920.84 1047.53 226.19 o 4 7 0 2305.64 2408.53 217.46 o 5 7 0 7950.05 8289.07 492.76 o 6 7 0 2317.00 2314.41 332.89 o 7 7 0 133.76 138.75 191.46 o 0 8 0 1149.00 1101.59 191.60 o 1 8 0 3226.76 2918.83 172.17 o 2 8 0 4036.52 4232.27 239.45 o 3 8 0 13208.43 12827.80 412.84 o 4 8 0 12.71 31.70 106.33 o 5 8 0 6951.89 6808.04 464.38 o 6 8 0 458.57 103.11 179.47 o 7 8 0 371.45 293.72 232.32 o 1 9 0 932.95 1042.61 130.41 o 2 9 0 22124.95 21516.00 520.42 o 3 9 0 191.50 215.62 121.42 o 4 9 0 2449.62 2485.72 235.35 o 5 9 0 7069.93 6800.22 477.80 o 6 9 0 1120.23 1121.21 280.77 o 7 9 0 3133.80 2801.02 413.89 o 0 10 0 8895.62 8406.08 1202.02 o 1 10 0 1644.92 1621.91 160.86 o 2 10 0 191.84 -7.90 109.71 o 3 10 0 1262.77 1292.75 190.81 o 4 10 0 671.81 685.32 167.03 o 5 10 0 3.26 112.17 173.40 o 6 10 0 846.66 978.87 281.65 o 1 11 0 133.83 207.87 116.12 o 2 11 0 1080.94 1250.66 190.95 o 3 11 0 6768.33 6990.87 369.67 o 4 11 0 9.05 -19.37 123.49 o 5 11 0 1133.10 1092.44 277.06 o 6 11 0 5618.60 5143.50 496.97 o 0 12 0 9617.68 9819.91 929.18 o 1 12 0 67.52 66.98 113.12 o 2 12 0 832.18 1032.29 188.27 o 3 12 0 11940.93 11842.34 474.39 o 4 12 0 638.94 766.01 185.84 o 5 12 0 1.63 16.03 173.02 o 6 12 0 5292.36 4850.13 501.92 o 1 13 0 13779.47 13477.24 437.64 o 2 13 0 8854.40 9610.19 545.98 o 3 13 0 2297.77 2154.59 257.13 o 4 13 0 4491.64 4516.11 348.56 o 5 13 0 6095.21 5507.43 499.68 o 0 14 0 472.55 460.08 205.05 o 1 14 0 7792.66 7652.75 408.41 o 2 14 0 7759.45 7677.14 414.64 o 3 14 0 785.19 613.14 192.36 o 4 14 0 6584.10 6508.34 410.79 o 5 14 0 1867.99 1744.07 351.91 o 1 15 0 370.48 250.45 155.02 o 2 15 0 6407.83 6603.66 567.48 o 3 15 0 68.61 -106.24 136.58 o 4 15 0 299.22 256.91 179.79 o 0 16 0 5933.21 5374.56 502.91 o 1 16 0 315.40 291.64 171.45 o 2 16 0 44.81 -58.61 133.77 o 3 16 0 2958.79 2952.97 321.22 o 1 17 0 230.45 281.04 175.93 o 2 17 0 10.38 107.77 159.53 o 0 18 0 1521.09 1399.83 468.89 o 1 18 0 185.26 314.75 191.31 o -8 1 1 1518.92 1391.40 328.47 o -7 1 1 818.97 922.53 252.31 o -6 1 1 33860.49 35046.25 956.71 o -5 1 1 120.59 77.22 133.40 o -4 1 1 548.71 667.15 149.90 o -3 1 1 45945.01 46150.14 1131.12 o -2 1 1 3896.51 4898.75 216.14 o -1 1 1 32950.49 34281.36 736.43 o 0 1 1 61827.80 60172.78 1379.43 o 1 1 1 23949.56 24549.92 293.22 o 2 1 1 29799.12 30800.88 755.38 o 3 1 1 260.99 318.21 106.28 o 4 1 1 3734.73 3908.34 298.22 o 5 1 1 6644.89 6590.37 421.21 o 6 1 1 408.09 743.12 211.26 o 7 1 1 1009.47 943.69 264.98 o -8 2 1 7222.64 7097.52 588.75 o -7 2 1 246.30 369.65 202.94 o -6 2 1 1155.39 1137.78 408.08 o -5 2 1 6207.44 6298.99 392.38 o -4 2 1 16720.16 17416.47 533.50 o -3 2 1 18.95 -29.38 69.73 o -2 2 1 3058.73 2893.05 172.05 o -1 2 1 75445.64 76534.40 1493.78 o 0 2 1 4959.39 4834.93 134.57 o 1 2 1 260.27 334.59 73.97 o 2 2 1 43501.40 41829.03 633.33 o 3 2 1 1273.95 1287.37 182.05 o 4 2 1 3169.90 3091.91 269.52 o 5 2 1 20519.94 20938.77 711.50 o 6 2 1 377.04 454.18 198.09 o 7 2 1 76.56 -20.30 164.26 o -8 3 1 68.22 42.86 186.92 o -7 3 1 1627.30 1526.65 296.43 o -6 3 1 2894.71 2981.82 331.04 o -5 3 1 3244.11 3091.51 306.30 o -4 3 1 1171.57 1171.95 181.02 o -3 3 1 528.80 494.80 116.69 o -2 3 1 2269.05 1938.77 152.11 o -1 3 1 6679.16 6968.29 178.09 o 0 3 1 29532.00 30507.25 1458.89 o 1 3 1 4090.71 4081.71 147.32 o 2 3 1 8065.04 7562.78 215.52 o 3 3 1 9955.69 9751.27 482.30 o 4 3 1 7152.88 7600.33 398.13 o 5 3 1 34909.27 33956.78 901.84 o 6 3 1 1126.79 1216.92 254.19 o 7 3 1 13248.31 13377.88 709.01 o -8 4 1 863.87 686.11 279.98 o -7 4 1 74.52 -13.30 212.78 o -6 4 1 323.70 232.35 166.45 o -5 4 1 1174.81 1213.21 322.03 o -4 4 1 1795.16 1729.73 314.54 o -3 4 1 2275.85 2442.58 318.35 o -2 4 1 1.97 4.72 50.27 o -1 4 1 5515.14 5269.04 217.70 o 0 4 1 15692.10 16289.97 309.16 o 1 4 1 2900.82 3275.21 135.09 o 2 4 1 21625.81 21878.03 478.85 o 3 4 1 9971.21 9976.80 299.69 o 4 4 1 2883.36 2907.37 206.72 o 5 4 1 7659.14 7931.31 612.33 o 6 4 1 1.57 -66.98 127.77 o 7 4 1 678.77 694.92 251.67 o -7 5 1 426.37 506.26 220.12 o -6 5 1 9841.57 10073.00 556.94 o -5 5 1 1439.35 1528.74 192.85 o -4 5 1 18.45 12.12 87.11 o -3 5 1 10128.72 9981.32 312.58 o -2 5 1 3866.85 3815.89 145.68 o -1 5 1 191.28 245.18 71.19 o 0 5 1 27076.51 27604.64 934.18 o 1 5 1 2259.24 2054.49 134.81 o 2 5 1 15462.28 16387.84 450.80 o 3 5 1 13492.28 14209.35 372.23 o 4 5 1 2278.64 2231.20 194.42 o 5 5 1 2835.46 2702.72 532.25 o 6 5 1 2.57 -53.73 149.62 o 7 5 1 184.69 72.76 178.83 o -7 6 1 3779.68 3406.39 771.90 o -6 6 1 44.62 180.97 199.84 o -5 6 1 530.74 663.49 155.21 o -4 6 1 274.23 278.04 114.53 o -3 6 1 3204.99 3174.91 200.61 o -2 6 1 1297.80 1368.57 103.31 o -1 6 1 311.63 368.73 84.03 o 0 6 1 10.29 64.28 55.87 o 1 6 1 1620.02 1724.80 178.82 o 2 6 1 2116.50 2226.11 165.67 o 3 6 1 29270.94 29729.93 619.01 o 4 6 1 1751.74 1747.26 232.77 o 5 6 1 340.85 358.74 189.20 o 6 6 1 3933.63 4141.96 409.29 o 7 6 1 530.51 299.88 214.78 o -7 7 1 808.94 603.61 263.76 o -6 7 1 21646.75 20786.24 808.10 o -5 7 1 3508.92 3447.05 267.95 o -4 7 1 1800.43 1764.58 191.97 o -3 7 1 82534.49 81602.85 1509.75 o -2 7 1 140.93 135.79 58.44 o -1 7 1 11776.59 10965.46 443.46 o 0 7 1 11703.40 10686.12 275.02 o 1 7 1 401.78 352.28 90.64 o 2 7 1 21004.25 20782.75 458.14 o 3 7 1 2255.34 2221.79 190.79 o 4 7 1 3092.95 3140.34 241.41 o 5 7 1 793.34 706.74 211.97 o 6 7 1 567.29 520.68 222.83 o 7 7 1 873.72 779.47 277.27 o -7 8 1 2460.54 2029.68 353.24 o -6 8 1 358.78 414.54 222.32 o -5 8 1 13030.25 12416.74 467.72 o -4 8 1 10267.72 10650.52 409.35 o -3 8 1 3784.21 3571.73 240.12 o -2 8 1 3457.52 3050.11 205.40 o -1 8 1 58687.38 59735.54 2384.56 o 0 8 1 439.14 425.54 91.70 o 1 8 1 4585.85 4802.40 211.12 o 2 8 1 53955.35 54041.71 2017.42 o 3 8 1 0.25 54.91 100.85 o 4 8 1 4444.92 4691.39 291.98 o 5 8 1 6358.01 6148.66 450.79 o 6 8 1 38.14 -6.91 150.16 o 7 8 1 1641.51 1366.17 328.17 o -7 9 1 11.55 27.01 289.74 o -6 9 1 4506.37 4224.89 424.68 o -5 9 1 48.48 48.59 116.59 o -4 9 1 29.43 55.38 120.51 o -3 9 1 1943.51 2099.37 212.15 o -2 9 1 190.80 112.56 102.11 o -1 9 1 9494.49 9076.73 292.52 o 0 9 1 7203.95 6987.42 258.40 o 1 9 1 1342.29 1438.17 147.21 o 2 9 1 3293.91 3176.77 231.59 o 3 9 1 1410.31 1535.15 190.23 o 4 9 1 4091.80 4077.18 286.12 o 5 9 1 5185.76 4797.00 423.79 o 6 9 1 1489.44 1530.97 321.13 o -6 10 1 0.59 -85.08 166.87 o -5 10 1 129.82 66.30 127.40 o -4 10 1 303.37 245.01 136.06 o -3 10 1 812.81 897.28 176.11 o -2 10 1 1271.28 1237.59 173.57 o -1 10 1 109.19 87.98 94.05 o 0 10 1 1643.99 1551.98 157.87 o 1 10 1 4604.47 4641.88 244.10 o 2 10 1 643.66 642.19 155.36 o 3 10 1 1739.35 1761.61 210.30 o 4 10 1 7019.30 7378.56 376.68 o 5 10 1 3891.25 3980.17 405.98 o 6 10 1 270.95 398.25 346.10 o -6 11 1 677.80 773.29 267.28 o -5 11 1 967.19 941.36 205.04 o -4 11 1 850.74 833.20 182.72 o -3 11 1 1760.35 1638.76 210.51 o -2 11 1 9244.61 9212.17 396.94 o -1 11 1 523.50 471.13 146.79 o 0 11 1 5383.25 5257.35 306.53 o 1 11 1 1744.16 1801.71 181.56 o 2 11 1 1479.75 1722.45 215.02 o 3 11 1 352.70 431.47 154.38 o 4 11 1 569.49 627.15 178.15 o 5 11 1 1168.06 1080.31 283.27 o 6 11 1 2542.83 2261.96 375.41 o -6 12 1 1042.05 974.76 461.74 o -5 12 1 3492.07 3377.80 402.69 o -4 12 1 4765.37 4593.52 335.80 o -3 12 1 3266.15 3224.22 282.86 o -2 12 1 3397.91 3485.80 282.87 o -1 12 1 677.86 671.11 168.09 o 0 12 1 27225.48 26169.77 1014.80 o 1 12 1 370.38 448.44 136.58 o 2 12 1 608.00 633.43 173.94 o 3 12 1 13156.54 13332.53 584.67 o 4 12 1 56.11 56.01 168.29 o 5 12 1 5393.85 5059.39 478.72 o -5 13 1 4356.61 4170.20 447.68 o -4 13 1 5555.90 5848.33 379.86 o -3 13 1 5472.91 5480.74 355.63 o -2 13 1 852.84 766.72 184.94 o -1 13 1 2555.00 2243.91 240.43 o 0 13 1 16448.62 15897.77 649.84 o 1 13 1 1733.29 1665.64 197.01 o 2 13 1 8.82 -66.44 109.52 o 3 13 1 4040.44 4272.16 328.11 o 4 13 1 452.09 540.96 234.04 o 5 13 1 194.01 87.28 201.54 o -5 14 1 6424.92 6343.22 791.25 o -4 14 1 11570.50 12175.97 543.41 o -3 14 1 1.44 84.82 135.36 o -2 14 1 2983.39 3215.70 297.36 o -1 14 1 10475.71 9785.27 453.98 o 0 14 1 1907.30 1753.35 204.44 o 1 14 1 310.73 453.91 142.07 o 2 14 1 13398.10 13535.55 574.03 o 3 14 1 1691.40 1951.38 261.05 o 4 14 1 1129.81 1120.45 289.92 o 5 14 1 3691.43 3495.38 448.54 o -4 15 1 3663.48 3727.64 445.94 o -3 15 1 2548.70 2373.71 286.58 o -2 15 1 3517.39 3391.04 316.54 o -1 15 1 625.14 645.67 190.44 o 0 15 1 962.32 1241.96 197.00 o 1 15 1 5389.11 5350.95 327.54 o 2 15 1 940.97 1107.18 214.62 o 3 15 1 1216.01 1204.13 235.45 o 4 15 1 3837.75 3635.96 442.41 o -3 16 1 9.26 54.13 149.74 o -2 16 1 1100.58 1128.88 232.02 o -1 16 1 448.12 442.06 185.63 o 0 16 1 226.12 212.97 139.32 o 1 16 1 7851.96 7976.09 456.07 o 2 16 1 208.94 269.26 164.53 o 3 16 1 0.01 95.81 157.61 o -2 17 1 348.85 413.96 181.30 o -1 17 1 2706.81 2540.08 308.40 o 0 17 1 39.77 33.85 144.34 o 1 17 1 12.44 19.94 141.73 o 2 17 1 30.12 189.61 158.39 o -1 18 1 100.69 60.17 166.77 o 0 18 1 3928.71 3988.21 380.29 o -8 0 2 89.29 23.43 285.23 o -7 0 2 280.45 218.02 263.25 o -6 0 2 46047.60 46346.38 1516.00 o -5 0 2 3825.47 4170.10 461.07 o -4 0 2 50685.99 50214.79 1208.88 o -3 0 2 21337.81 22607.96 684.81 o -2 0 2 92363.47 99130.53 1116.09 o -1 0 2 26463.63 29241.75 401.22 o 0 0 2 2806.35 2613.29 112.73 o 1 0 2 12199.28 13018.98 408.40 o 2 0 2 3694.31 4110.76 308.14 o 3 0 2 2724.60 2823.26 323.87 o 4 0 2 838.19 1109.25 271.74 o 5 0 2 5086.78 4895.85 530.00 o 6 0 2 412.35 464.31 273.62 o 7 0 2 2220.54 2189.11 503.59 o -8 1 2 2743.80 2131.28 358.92 o -7 1 2 4767.15 4715.78 602.13 o -6 1 2 74.86 11.14 146.70 o -5 1 2 528.35 622.54 182.26 o -4 1 2 42518.54 45945.18 821.97 o -3 1 2 33.03 84.45 76.83 o -2 1 2 9844.12 11123.93 336.34 o -1 1 2 67842.32 68619.50 597.22 o 0 1 2 4884.95 5041.35 286.50 o 1 1 2 5426.08 5561.91 162.08 o 2 1 2 5273.84 4824.58 240.30 o 3 1 2 315.98 220.33 117.38 o 4 1 2 324.40 346.94 142.47 o 5 1 2 4325.68 4124.95 426.32 o 6 1 2 1725.40 1633.51 289.23 o 7 1 2 1521.66 1487.99 314.02 o -8 2 2 731.90 1215.14 300.80 o -7 2 2 555.09 629.44 227.01 o -6 2 2 947.73 870.00 215.70 o -5 2 2 11.55 89.94 128.41 o -4 2 2 21861.01 22897.99 593.29 o -3 2 2 436.59 429.75 103.41 o -2 2 2 2244.46 2295.53 152.67 o -1 2 2 40861.80 44019.88 1761.61 o 0 2 2 1217.59 1309.64 89.84 o 1 2 2 20492.21 20870.20 379.04 o 2 2 2 5085.42 4279.00 226.67 o 3 2 2 9106.87 9375.99 384.26 o 4 2 2 16492.68 15952.25 567.77 o 5 2 2 8113.12 8032.26 609.15 o 6 2 2 889.96 1158.94 256.37 o 7 2 2 12219.24 11451.88 668.33 o -8 3 2 89.44 -15.36 190.04 o -7 3 2 888.43 995.26 258.91 o -6 3 2 93.67 41.48 153.33 o -5 3 2 776.34 673.34 182.29 o -4 3 2 308.77 207.74 118.60 o -3 3 2 1329.44 1446.10 157.09 o -2 3 2 4630.03 4830.77 168.86 o -1 3 2 295.43 215.27 48.96 o 0 3 2 196.64 187.55 50.35 o 1 3 2 8346.72 8487.70 154.55 o 2 3 2 3774.78 4427.62 168.44 o 3 3 2 285.54 337.87 82.49 o 4 3 2 1025.33 1056.15 196.75 o 5 3 2 962.63 932.72 223.41 o 6 3 2 48.09 75.79 148.68 o 7 3 2 0.21 -140.78 149.09 o -8 4 2 2063.26 1860.39 356.39 o -7 4 2 186.40 74.86 165.89 o -6 4 2 290.89 162.88 210.00 o -5 4 2 4778.38 5283.50 370.82 o -4 4 2 3440.87 3665.54 279.36 o -3 4 2 1145.55 1354.04 167.86 o -2 4 2 141.92 179.18 52.25 o -1 4 2 54764.80 53133.02 1276.84 o 0 4 2 5486.56 5420.19 270.25 o 1 4 2 18919.38 19395.72 490.77 o 2 4 2 54079.48 55305.64 928.93 o 3 4 2 713.42 828.27 113.54 o 4 4 2 26279.39 25318.46 1529.07 o 5 4 2 8301.86 7793.50 480.84 o 6 4 2 8.97 -74.36 136.38 o 7 4 2 16244.82 15516.08 778.45 o -7 5 2 1289.18 1553.29 314.07 o -6 5 2 3984.61 4207.67 375.81 o -5 5 2 1.78 2.33 135.88 o -4 5 2 13443.57 13015.14 487.87 o -3 5 2 29932.85 30051.50 524.03 o -2 5 2 101.55 82.59 50.01 o -1 5 2 14466.24 12860.43 336.37 o 0 5 2 11875.57 11435.02 600.35 o 1 5 2 1043.86 1109.19 82.94 o 2 5 2 87969.96 87862.12 2420.03 o 3 5 2 0.55 -24.51 70.50 o 4 5 2 2904.99 2829.70 289.76 o 5 5 2 7988.00 7686.28 483.58 o 6 5 2 1943.01 1705.01 302.08 o 7 5 2 3121.66 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