#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/42/2214210.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_2214210_Fobs loop_ _publ_author_name 'Li, Chuan-Bi' _publ_section_title ; Heptaguanidinium sodium bis(pentaaquatetracosaoxoheptamolybdocobaltate) octahydrate ; _journal_coeditor_code HB2415 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1911 _journal_page_last m1912 _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 102.635 _cell_angle_gamma 90.000 _cell_length_a 18.8190 _cell_length_b 10.5810 _cell_length_c 19.9260 _exptl_crystal_F_000 2926.00 _reflns_d_resolution_high 0.8096 _[local]_cod_data_source_file hb2415Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1263.63 _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 327137.38 336523.44 5885.68 o 4 0 0 31749.71 30464.86 659.71 o 5 0 0 7827.14 9842.63 448.01 o 6 0 0 18261.74 17135.27 589.82 o 7 0 0 2596.26 2883.30 479.85 o 8 0 0 10034.47 11906.69 554.51 o 9 0 0 99984.45 88235.81 1777.15 o 10 0 0 616.89 44.09 307.82 o 11 0 0 75382.71 73472.85 1488.45 o 12 0 0 37825.07 41916.29 1634.09 o 13 0 0 6305.74 8189.27 1204.93 o 14 0 0 10223.00 9124.44 1257.25 o 15 0 0 9397.88 8647.04 1335.72 o 16 0 0 32185.70 32165.23 2109.03 o 17 0 0 14891.62 14954.53 1576.05 o 18 0 0 11311.15 9806.19 1446.90 o 19 0 0 30.10 364.59 997.30 o 20 0 0 2072.99 4237.69 1224.55 o 21 0 0 735.23 -83.38 1039.80 o 22 0 0 13941.73 13380.11 1793.50 o 2 1 0 159458.11 146615.02 1966.35 o 5 1 0 2.80 201.11 125.67 o 6 1 0 1517.01 1033.90 294.26 o 7 1 0 229.40 372.97 164.06 o 8 1 0 1404.96 1814.77 210.85 o 9 1 0 5610.31 5209.07 290.53 o 10 1 0 9628.58 11161.48 404.62 o 11 1 0 24954.90 22797.81 569.14 o 12 1 0 3.87 -88.56 369.88 o 13 1 0 15424.52 16367.65 934.73 o 14 1 0 10914.48 10925.38 1007.92 o 15 1 0 99.95 246.42 842.80 o 16 1 0 579.59 -97.89 1016.91 o 17 1 0 285.17 523.14 681.04 o 18 1 0 5158.11 5988.38 911.25 o 19 1 0 1.59 -469.24 692.67 o 20 1 0 8248.57 8537.00 1062.40 o 21 1 0 4690.19 5673.08 1052.88 o 22 1 0 9070.43 10428.40 1174.50 o 2 2 0 543.96 363.70 208.98 o 4 2 0 4581.16 3854.16 195.49 o 5 2 0 74473.69 72069.06 1416.69 o 6 2 0 1873.09 2116.36 350.09 o 7 2 0 1493.96 1260.44 294.84 o 8 2 0 206.81 287.01 313.79 o 9 2 0 11038.65 12902.53 599.03 o 10 2 0 276.93 -62.88 329.94 o 11 2 0 425.01 472.53 395.27 o 12 2 0 15738.05 14042.11 727.90 o 13 2 0 2115.95 1526.71 474.58 o 14 2 0 8183.94 8234.67 716.46 o 15 2 0 3800.80 3577.52 1286.67 o 16 2 0 1030.13 1820.35 734.59 o 17 2 0 2200.30 3473.31 798.54 o 18 2 0 478.38 269.56 683.91 o 19 2 0 1055.25 1305.56 769.83 o 20 2 0 1368.45 774.17 756.63 o 21 2 0 1724.98 1496.03 1926.74 o 22 2 0 163.42 126.23 817.21 o 3 3 0 10517.99 9783.62 260.84 o 4 3 0 83094.53 84239.61 842.97 o 5 3 0 89442.89 86298.05 1000.56 o 6 3 0 24308.89 20017.71 408.48 o 7 3 0 22308.24 20896.66 672.18 o 8 3 0 7471.95 8082.50 498.00 o 9 3 0 2093.90 1496.75 392.87 o 10 3 0 22059.84 21570.43 813.81 o 11 3 0 42.35 -300.66 380.13 o 12 3 0 8899.42 8269.23 631.12 o 13 3 0 3615.70 2474.69 535.88 o 14 3 0 483.15 115.08 500.81 o 15 3 0 6436.74 6609.15 656.77 o 16 3 0 503.52 1062.71 695.92 o 17 3 0 3402.60 3076.11 810.39 o 18 3 0 3447.31 4787.66 898.49 o 19 3 0 96.87 550.21 721.94 o 20 3 0 106.43 953.19 760.06 o 21 3 0 15848.46 15476.28 1324.26 o 22 3 0 1208.92 3189.30 963.30 o 0 4 0 10239.99 8424.74 501.95 o 1 4 0 2.57 150.71 142.72 o 3 4 0 289.25 104.00 135.88 o 4 4 0 22.20 47.87 137.06 o 5 4 0 5274.89 5323.72 232.08 o 6 4 0 40803.59 41524.91 625.53 o 7 4 0 144429.13 142951.33 1553.07 o 8 4 0 7351.98 7140.53 483.63 o 9 4 0 25407.54 27307.18 852.02 o 10 4 0 380.52 371.24 393.32 o 11 4 0 2390.28 2275.12 494.08 o 12 4 0 1439.54 1634.66 499.70 o 13 4 0 5058.24 5169.64 618.34 o 14 4 0 650.01 1113.30 530.92 o 15 4 0 48439.47 46379.29 1327.83 o 16 4 0 5545.94 6392.89 796.62 o 17 4 0 29428.72 31309.55 1201.58 o 18 4 0 12057.56 11267.09 945.48 o 19 4 0 1084.50 1519.08 603.87 o 20 4 0 189.46 547.26 569.73 o 21 4 0 10.18 858.87 1820.47 o 1 5 0 45917.43 43252.09 666.66 o 2 5 0 1918.85 1718.84 215.27 o 3 5 0 3004.22 2896.37 238.88 o 4 5 0 3699.97 3493.84 243.84 o 5 5 0 974.88 843.65 183.52 o 6 5 0 1326.47 1849.77 232.96 o 7 5 0 1138.87 716.05 232.49 o 8 5 0 9830.40 9706.31 494.52 o 9 5 0 40247.79 42562.00 937.56 o 10 5 0 3275.96 3521.49 437.70 o 11 5 0 3205.07 3790.68 474.45 o 12 5 0 78.97 -391.16 391.16 o 13 5 0 285.82 360.12 421.26 o 14 5 0 57.66 172.99 414.25 o 15 5 0 4816.47 5323.06 567.69 o 16 5 0 1721.57 1655.45 491.39 o 17 5 0 18.18 277.79 437.10 o 18 5 0 3178.32 3599.44 737.03 o 19 5 0 53.18 -405.12 528.09 o 20 5 0 8493.50 8918.39 881.18 o 0 6 0 91383.51 88531.30 3310.69 o 1 6 0 8432.87 8312.40 622.30 o 2 6 0 37103.65 36822.91 636.49 o 3 6 0 31431.90 26551.82 560.32 o 5 6 0 2544.11 2832.94 239.91 o 6 6 0 9141.49 9012.68 339.48 o 7 6 0 3824.05 3911.14 372.56 o 8 6 0 1935.18 1690.42 361.02 o 9 6 0 6371.54 7378.54 503.73 o 10 6 0 4468.90 5531.68 502.44 o 11 6 0 230.64 112.70 386.30 o 12 6 0 12461.10 12414.12 983.32 o 13 6 0 16577.61 16142.72 754.13 o 14 6 0 4539.83 3972.49 613.41 o 15 6 0 30500.30 29488.31 1057.42 o 16 6 0 1865.97 1138.63 476.96 o 17 6 0 7884.07 8078.37 671.76 o 18 6 0 345.55 1319.56 593.25 o 19 6 0 1463.90 1974.26 656.04 o 20 6 0 44.09 -112.85 605.88 o 1 7 0 2039.46 2145.01 355.86 o 2 7 0 7007.52 6666.01 358.65 o 3 7 0 1129.66 1574.34 287.75 o 4 7 0 12469.15 13215.83 489.06 o 5 7 0 10568.65 10973.94 441.57 o 6 7 0 4256.22 4364.36 490.12 o 7 7 0 16055.41 14935.96 750.43 o 8 7 0 849.82 520.26 453.33 o 9 7 0 19.85 523.91 486.00 o 10 7 0 9190.90 8878.18 705.88 o 11 7 0 5242.13 6530.05 682.97 o 12 7 0 1052.43 1835.85 569.16 o 13 7 0 1877.76 2020.18 584.71 o 14 7 0 730.76 415.05 544.86 o 15 7 0 29.58 -103.87 537.73 o 16 7 0 943.31 988.34 587.76 o 17 7 0 1547.31 1660.69 908.36 o 18 7 0 77.29 647.14 577.20 o 19 7 0 291.59 1120.77 790.35 o 0 8 0 93.93 725.98 490.52 o 1 8 0 8026.53 8738.36 529.27 o 2 8 0 2610.09 2270.57 472.67 o 3 8 0 147.69 256.27 356.70 o 4 8 0 215.68 250.87 345.12 o 5 8 0 15287.15 16405.91 796.74 o 6 8 0 9033.96 9889.33 1307.11 o 7 8 0 633.10 -350.89 567.21 o 8 8 0 1235.60 868.69 637.66 o 9 8 0 1723.69 288.99 1149.34 o 10 8 0 1163.33 901.32 629.45 o 11 8 0 6704.84 5893.04 867.69 o 12 8 0 4798.39 6554.74 990.76 o 13 8 0 80.09 139.85 1221.28 o 14 8 0 28.97 345.55 662.34 o 15 8 0 771.36 577.90 703.37 o 16 8 0 2.19 -656.32 656.32 o 17 8 0 965.29 1308.11 758.85 o 1 9 0 350.91 365.51 387.13 o 2 9 0 5363.67 5186.73 512.75 o 3 9 0 2992.46 2764.25 443.04 o 4 9 0 1799.87 1546.19 498.80 o 5 9 0 35.16 -489.29 566.04 o 6 9 0 18581.21 19368.81 1195.30 o 7 9 0 118.70 -949.07 949.07 o 8 9 0 50192.29 45935.65 1741.88 o 9 9 0 9891.42 10839.95 1030.00 o 10 9 0 8768.64 7324.17 954.39 o 11 9 0 3903.67 4461.43 871.27 o 12 9 0 103.24 -613.59 613.59 o 13 9 0 1060.93 958.41 707.28 o 14 9 0 7325.74 7188.18 1827.83 o 15 9 0 85.84 1391.51 762.86 o 16 9 0 8915.42 9571.60 1301.39 o 0 10 0 46295.63 42779.34 1521.42 o 1 10 0 2994.35 2536.40 455.11 o 2 10 0 9955.54 10325.91 628.59 o 3 10 0 2377.31 2887.65 582.36 o 4 10 0 0.43 -115.85 561.22 o 5 10 0 383.07 583.37 647.74 o 6 10 0 2762.68 2130.98 1105.20 o 7 10 0 51.91 343.47 649.72 o 8 10 0 1640.33 2232.76 961.33 o 9 10 0 4281.10 4856.60 2169.53 o 10 10 0 1904.20 2437.19 816.30 o 11 10 0 2974.88 3485.18 912.56 o 12 10 0 6952.29 5365.73 1007.16 o 13 10 0 136.29 796.44 782.83 o 14 10 0 12.24 -513.41 776.56 o 1 11 0 6546.46 7913.91 623.67 o 2 11 0 550.99 701.54 526.83 o 3 11 0 910.73 1405.71 688.99 o 4 11 0 1022.78 1049.24 812.55 o 5 11 0 211.13 -599.17 599.17 o 6 11 0 136.77 692.61 711.58 o 7 11 0 1506.90 1686.89 795.38 o 8 11 0 69.62 45.37 704.46 o 9 11 0 410.88 -328.35 699.99 o 10 11 0 1682.79 1279.46 798.82 o 11 11 0 5226.43 2912.31 1169.78 o 12 11 0 598.78 364.92 915.55 o 0 12 0 1815.00 3372.82 1208.20 o 1 12 0 2930.69 4000.94 1926.74 o 2 12 0 5033.21 5067.94 904.18 o 3 12 0 255.85 56.54 692.81 o 4 12 0 2527.39 1443.44 764.15 o 5 12 0 8850.59 9548.48 1083.95 o 6 12 0 491.56 1490.81 840.51 o 7 12 0 1967.34 1957.40 862.51 o 8 12 0 946.61 1587.73 841.00 o 1 13 0 1340.12 2292.14 1265.42 o 2 13 0 9097.61 7133.14 1066.55 o -22 1 1 2589.63 1139.47 822.48 o -21 1 1 1523.95 2797.57 881.69 o -20 1 1 5344.08 4524.65 932.63 o -19 1 1 9819.30 10447.83 1083.78 o -18 1 1 4930.07 5507.86 1325.91 o -17 1 1 15399.00 14788.14 1150.13 o -16 1 1 3934.49 4952.16 1130.54 o -15 1 1 18772.88 20635.79 1205.01 o -14 1 1 6413.18 7474.49 1051.25 o -13 1 1 19177.40 20508.96 1092.71 o -12 1 1 9405.69 9290.83 580.39 o -11 1 1 19124.98 17491.43 497.45 o -10 1 1 328.02 408.12 205.78 o -9 1 1 110.93 114.81 189.04 o -8 1 1 2491.87 1898.04 295.68 o -7 1 1 2768.19 2320.17 197.75 o -6 1 1 13570.52 13085.99 373.98 o -5 1 1 19.38 662.90 309.62 o -4 1 1 55576.70 50128.68 773.04 o -3 1 1 132447.16 111066.42 1425.90 o -1 1 1 383039.06 420753.59 5057.75 o 3 1 1 601.40 804.29 358.66 o 4 1 1 4778.72 5653.23 296.63 o 5 1 1 8.57 315.08 157.64 o 6 1 1 266.87 215.20 165.86 o 7 1 1 15569.24 14277.40 397.94 o 8 1 1 5887.51 5634.09 321.64 o 10 1 1 68116.92 72472.63 1632.74 o 11 1 1 55222.35 55272.38 910.68 o 12 1 1 26737.91 26371.21 1390.71 o 13 1 1 8828.74 8880.63 600.60 o 14 1 1 14762.44 15551.49 1071.63 o 15 1 1 3330.95 3019.08 1074.95 o 16 1 1 2855.84 1515.02 750.42 o 17 1 1 519.99 607.97 662.47 o 18 1 1 2571.67 2143.54 784.65 o 19 1 1 236.48 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o 6 2 1 95638.20 98222.38 1114.86 o 7 2 1 3082.66 3886.82 365.71 o 8 2 1 9619.35 8277.17 542.28 o 9 2 1 8414.60 7874.81 539.75 o 10 2 1 23200.52 21745.51 781.70 o 11 2 1 3977.93 4251.25 489.99 o 12 2 1 105.84 479.45 410.78 o 13 2 1 32520.43 31865.53 1020.57 o 14 2 1 11967.23 10621.12 709.80 o 15 2 1 12086.34 13623.31 2373.07 o 16 2 1 972.29 -237.94 641.76 o 17 2 1 23761.99 24565.55 1363.97 o 18 2 1 546.43 -12.38 680.21 o 19 2 1 8453.12 10487.34 1925.92 o 20 2 1 9651.84 12639.59 1175.60 o 21 2 1 12392.50 10759.13 1187.01 o 22 2 1 1426.22 3115.68 924.33 o -22 3 1 4.57 650.94 980.95 o -21 3 1 3725.34 1948.75 2073.88 o -20 3 1 6942.81 6672.84 1249.89 o -19 3 1 691.61 1407.49 775.96 o -18 3 1 86.15 1065.38 722.75 o -17 3 1 238.72 679.96 671.66 o -16 3 1 628.22 387.12 671.31 o -15 3 1 22.04 348.28 498.73 o -14 3 1 721.79 190.02 497.43 o -13 3 1 4365.58 3411.94 540.54 o -12 3 1 3903.11 4097.66 561.82 o -11 3 1 13512.82 14918.78 913.34 o -10 3 1 5800.17 5049.18 494.85 o -9 3 1 25292.95 27213.38 825.21 o -8 3 1 684.59 428.61 316.43 o -7 3 1 976.52 1890.17 326.17 o -5 3 1 1821.06 2386.07 190.70 o -4 3 1 12047.40 10257.40 285.97 o -3 3 1 16460.91 16396.74 542.04 o -2 3 1 6559.21 6959.03 293.92 o -1 3 1 14194.97 13757.75 379.89 o 0 3 1 69917.63 61408.52 787.79 o 1 3 1 0.23 -88.01 177.46 o 2 3 1 4307.34 3905.28 231.31 o 3 3 1 22705.20 26179.09 433.32 o 4 3 1 36311.25 36895.25 556.50 o 5 3 1 16671.07 14718.94 364.57 o 7 3 1 10441.75 11473.38 486.59 o 8 3 1 124.61 508.13 315.14 o 9 3 1 15623.18 15866.53 682.63 o 10 3 1 845.33 1107.09 393.34 o 11 3 1 290.01 383.11 413.12 o 12 3 1 5714.78 4390.42 618.65 o 13 3 1 14891.73 15208.38 795.83 o 14 3 1 3.28 414.88 478.85 o 15 3 1 13091.96 13847.07 687.89 o 16 3 1 19260.38 18046.82 940.03 o 17 3 1 2760.09 3102.04 593.57 o 18 3 1 550.91 -20.26 521.99 o 19 3 1 3305.49 3162.15 849.31 o 20 3 1 1050.83 1401.73 798.54 o 21 3 1 573.44 359.78 2034.65 o -21 4 1 703.36 1062.57 857.16 o -20 4 1 224.79 864.55 587.86 o -19 4 1 3091.09 4360.92 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