#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:11:19 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180828 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/59/2015993.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_2015993_Fobs loop_ _publ_author_name 'Ding, Cong' 'Lin, Bi-Zhou' 'Han, Guo-Hua' 'Bai, Ling' _publ_section_title ; Poly[propane-1,3-diammonium [tetra-\m~3~-oxo-hexaoxotrimolybdenum(VI)] dihydrate] ; _journal_coeditor_code GZ3086 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m256 _journal_page_last m258 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 107.860 _cell_angle_beta 96.556 _cell_angle_gamma 94.816 _cell_length_a 7.6330 _cell_length_b 8.7000 _cell_length_c 11.1740 _exptl_crystal_F_000 540.00 _reflns_d_resolution_high 0.8113 _cod_data_source_file gz3086Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P-1 P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 210.71 _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' 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 0 493.71 471.40 0.32 o 2 0 0 1340.67 1258.66 2.46 o 3 0 0 3509.90 3266.73 4.51 o 4 0 0 23424.13 22377.44 42.32 o 5 0 0 1956.27 1789.56 3.52 o 6 0 0 2940.50 2785.76 7.04 o 7 0 0 1093.05 1051.28 3.62 o 8 0 0 279.75 289.64 1.49 o 9 0 0 419.01 440.15 2.13 o -9 1 0 128.98 232.51 68.12 o -8 1 0 1778.66 1808.69 6.49 o -7 1 0 0.39 0.64 1.50 o -6 1 0 4.14 4.04 1.50 o -5 1 0 683.31 652.92 0.74 o -4 1 0 23318.37 22756.89 48.38 o -3 1 0 4539.90 4235.29 4.20 o -2 1 0 12387.31 11747.98 15.72 o -1 1 0 8095.49 7704.03 10.26 o 0 1 0 28407.47 32642.79 51.50 o 1 1 0 6387.29 5985.68 9.64 o 2 1 0 42164.11 43129.70 55.66 o 3 1 0 3876.99 3614.80 6.34 o 4 1 0 2408.46 2306.39 4.06 o 5 1 0 38.12 28.47 1.50 o 6 1 0 7267.24 7121.82 19.13 o 7 1 0 8.76 8.28 1.50 o 8 1 0 103.73 90.08 0.15 o 9 1 0 50.90 59.06 0.42 o -9 2 0 259.23 275.60 1.06 o -8 2 0 374.48 380.21 1.91 o -7 2 0 168.99 193.46 0.96 o -6 2 0 404.36 411.42 1.17 o -5 2 0 2438.08 2296.14 5.87 o -4 2 0 1391.39 1322.77 3.30 o -3 2 0 3579.44 3235.63 4.94 o -2 2 0 16321.07 15812.19 26.16 o -1 2 0 1060.89 945.68 0.96 o 0 2 0 2764.14 2642.57 6.68 o 1 2 0 1912.21 1757.10 2.46 o 2 2 0 10390.62 9798.28 12.31 o 3 2 0 2215.41 2106.92 3.85 o 4 2 0 3628.02 3441.75 5.89 o 5 2 0 2296.90 2166.64 3.84 o 6 2 0 2620.67 2658.73 8.00 o 7 2 0 556.25 570.79 1.70 o 8 2 0 2084.59 2248.68 8.31 o -9 3 0 553.60 623.88 3.19 o -8 3 0 1172.17 1251.37 4.04 o -7 3 0 15.22 14.76 0.30 o -6 3 0 1213.83 1229.80 3.19 o -5 3 0 184.43 197.62 1.06 o -4 3 0 2.44 4.46 0.45 o -3 3 0 794.22 784.29 0.75 o -2 3 0 1075.76 1068.00 2.56 o -1 3 0 3088.09 2941.57 4.29 o 0 3 0 8796.25 8385.59 11.94 o 1 3 0 1752.35 1653.41 2.46 o 2 3 0 346.63 328.18 1.50 o 3 3 0 270.63 249.22 1.50 o 4 3 0 7735.19 6895.90 10.75 o 5 3 0 48.38 46.10 0.15 o 6 3 0 1044.23 1067.70 2.23 o 7 3 0 0.46 0.42 1.50 o 8 3 0 3310.08 3753.85 17.70 o -8 4 0 1369.21 1552.65 6.28 o -7 4 0 810.23 859.91 3.72 o -6 4 0 42.18 45.14 0.15 o -5 4 0 1368.24 1393.21 4.47 o -4 4 0 129.51 123.24 0.64 o -3 4 0 1283.54 1267.57 2.56 o -2 4 0 48.05 46.53 0.45 o -1 4 0 738.85 711.11 1.06 o 0 4 0 9078.83 9074.27 15.89 o 1 4 0 0.32 0.85 0.45 o 2 4 0 505.84 490.72 0.15 o 3 4 0 65.17 67.98 0.21 o 4 4 0 8420.96 8753.81 22.20 o 5 4 0 989.02 1014.18 2.55 o 6 4 0 1854.98 2022.76 7.13 o 7 4 0 352.24 391.56 1.59 o 8 4 0 1599.82 1895.11 9.90 o -8 5 0 179.03 132.49 6.23 o -7 5 0 16.20 16.57 6.23 o -6 5 0 2649.52 3020.04 401.99 o -5 5 0 32.72 32.29 1.05 o -4 5 0 1428.78 1512.11 80.03 o -3 5 0 1746.40 1807.56 94.12 o -2 5 0 1140.71 1303.86 84.84 o -1 5 0 1388.08 1448.52 76.76 o 0 5 0 3728.44 4017.78 203.21 o 1 5 0 1491.83 1621.53 89.19 o 2 5 0 3301.32 3410.02 158.87 o 3 5 0 693.62 840.49 51.36 o 4 5 0 2005.39 2263.71 125.36 o 5 5 0 577.41 659.45 40.21 o 6 5 0 4017.01 2916.38 19.01 o 7 5 0 49.59 40.79 6.23 o -8 6 0 329.34 263.23 6.23 o -7 6 0 703.29 533.75 6.24 o -6 6 0 1021.31 770.30 6.24 o -5 6 0 250.06 306.74 22.16 o -4 6 0 721.30 859.68 51.43 o -3 6 0 1296.73 1494.38 88.66 o -2 6 0 127.07 153.50 8.79 o -1 6 0 406.70 479.45 31.49 o 0 6 0 424.69 549.63 34.57 o 1 6 0 157.13 199.09 12.69 o 2 6 0 4238.14 4999.62 279.62 o 3 6 0 15.28 15.19 0.75 o 4 6 0 96.23 125.24 7.51 o 5 6 0 114.57 93.29 6.23 o 6 6 0 2645.35 2056.89 13.32 o -7 7 0 62.69 61.19 6.23 o -6 7 0 62.48 53.86 6.23 o -5 7 0 0.00 2.12 6.23 o -4 7 0 3567.86 4562.56 254.93 o -3 7 0 234.78 266.04 13.00 o -2 7 0 1.92 1.49 0.30 o -1 7 0 953.71 1127.64 56.71 o 0 7 0 514.55 594.41 26.61 o 1 7 0 1047.04 1233.92 63.79 o 2 7 0 36.50 49.48 3.98 o 3 7 0 917.62 1146.50 66.32 o 4 7 0 985.21 807.45 6.24 o 5 7 0 132.33 110.71 6.23 o -6 8 0 774.84 751.43 6.24 o -5 8 0 203.39 198.28 6.23 o -4 8 0 876.15 802.45 6.24 o -3 8 0 710.93 645.35 6.24 o -2 8 0 2046.63 2715.22 145.74 o -1 8 0 242.04 332.65 18.71 o 0 8 0 17.25 28.04 2.70 o 1 8 0 13.51 14.66 0.30 o 2 8 0 622.25 577.84 6.24 o 3 8 0 0.24 2.12 6.23 o 4 8 0 554.09 480.38 6.24 o -5 9 0 34.51 34.52 6.23 o -4 9 0 235.74 239.93 6.23 o -3 9 0 1.76 3.50 6.23 o -2 9 0 2301.79 2257.51 14.70 o -1 9 0 133.56 129.84 6.23 o 0 9 0 52.26 51.74 6.23 o 1 9 0 353.24 327.65 6.23 o 2 9 0 51.87 59.17 6.23 o 3 9 0 269.47 250.46 6.23 o -3 10 0 193.66 199.54 6.23 o -2 10 0 415.47 436.18 6.24 o -1 10 0 82.55 84.25 6.23 o 0 10 0 1003.31 1069.42 6.91 o -1 -10 1 179.51 295.64 29.60 o 0 -10 1 1606.11 1825.04 29.65 o 1 -10 1 253.60 367.38 29.60 o 2 -10 1 1490.35 1689.97 29.64 o 3 -10 1 190.93 328.25 29.60 o -3 -9 1 147.76 271.19 29.59 o -2 -9 1 2780.74 2755.56 29.69 o -1 -9 1 66.39 187.27 29.59 o 0 -9 1 597.48 716.53 29.61 o 1 -9 1 6.02 133.64 29.59 o 2 -9 1 3604.72 3605.09 29.73 o 3 -9 1 50.94 174.52 29.59 o 4 -9 1 524.76 658.62 29.61 o 5 -9 1 251.98 360.15 29.60 o -5 -8 1 40.90 159.55 29.59 o -4 -8 1 52.73 176.86 29.59 o -3 -8 1 206.25 314.46 29.60 o -2 -8 1 3554.54 3296.31 29.73 o -1 -8 1 311.69 496.53 32.16 o 0 -8 1 1490.75 2063.30 123.50 o 1 -8 1 701.40 1008.52 59.09 o 2 -8 1 2439.12 3366.76 172.73 o 3 -8 1 703.52 956.92 52.77 o 4 -8 1 2423.14 2321.56 29.69 o 5 -8 1 411.02 493.60 29.60 o 6 -8 1 233.85 358.34 29.60 o -6 -7 1 300.28 369.63 29.60 o -5 -7 1 237.59 326.47 29.60 o -4 -7 1 667.60 685.58 29.62 o -3 -7 1 1043.96 1258.12 62.58 o -2 -7 1 695.69 867.47 46.69 o -1 -7 1 245.25 281.24 11.64 o 0 -7 1 7197.13 8767.72 451.21 o 1 -7 1 14.36 17.21 0.30 o 2 -7 1 444.82 575.21 29.91 o 3 -7 1 1.72 10.39 1.57 o 4 -7 1 5696.57 7468.73 442.96 o 5 -7 1 89.32 196.83 29.59 o 6 -7 1 434.20 388.43 2.44 o 7 -7 1 90.40 78.50 0.32 o -7 -6 1 232.31 170.84 1.06 o -6 -6 1 375.21 307.95 1.91 o -5 -6 1 9.83 12.43 0.15 o -4 -6 1 1603.93 1910.53 112.77 o -3 -6 1 50.47 53.75 3.15 o -2 -6 1 113.44 118.13 5.41 o -1 -6 1 271.76 295.40 17.96 o 0 -6 1 6278.91 7233.44 382.03 o 1 -6 1 326.96 338.16 19.46 o 2 -6 1 2348.70 2756.58 159.07 o 3 -6 1 706.35 846.88 49.17 o 4 -6 1 2531.33 3026.83 176.91 o 5 -6 1 389.39 468.87 25.62 o 6 -6 1 4228.77 3224.56 20.94 o 7 -6 1 106.24 100.17 0.53 o 8 -6 1 235.46 169.46 0.96 o -7 -5 1 300.79 223.87 1.38 o -6 -5 1 723.48 537.54 3.40 o -5 -5 1 656.70 757.13 49.46 o -4 -5 1 0.01 0.21 1.50 o -3 -5 1 2611.80 2786.15 148.95 o -2 -5 1 1882.97 2079.62 120.16 o -1 -5 1 1313.97 1385.81 80.89 o 0 -5 1 11.95 16.15 1.65 o 1 -5 1 247.05 281.49 19.08 o 2 -5 1 7589.54 8484.38 477.43 o 3 -5 1 41.32 55.98 4.66 o 4 -5 1 1595.20 1735.21 100.39 o 5 -5 1 776.13 817.98 38.72 o 6 -5 1 4853.34 5560.32 343.91 o 7 -5 1 634.76 472.84 2.98 o 8 -5 1 1609.20 1157.05 7.45 o -8 -4 1 1573.82 1865.73 9.26 o -7 -4 1 256.45 293.14 1.59 o -6 -4 1 13.14 16.89 0.15 o -5 -4 1 39.48 41.00 0.21 o -4 -4 1 3354.52 3504.57 11.33 o -3 -4 1 101.12 112.82 1.50 o -2 -4 1 1206.00 1350.52 5.86 o -1 -4 1 397.28 368.40 1.50 o 0 -4 1 3.69 1.91 1.50 o 1 -4 1 1829.24 1802.45 2.99 o 2 -4 1 2207.06 2247.85 5.13 o 3 -4 1 2568.81 2614.14 5.45 o 4 -4 1 4396.48 4468.53 235.00 o 5 -4 1 1388.43 1399.00 2.56 o 6 -4 1 2039.90 2149.06 5.54 o 7 -4 1 438.75 485.04 1.49 o 8 -4 1 4620.80 5264.93 21.26 o -8 -3 1 3046.78 3342.57 15.57 o -7 -3 1 119.42 140.65 0.85 o -6 -3 1 192.27 179.34 0.64 o -5 -3 1 722.50 712.19 2.23 o -4 -3 1 2058.71 1875.39 1.92 o -3 -3 1 2795.87 2702.83 4.92 o -2 -3 1 880.07 907.43 2.98 o -1 -3 1 3295.11 3176.00 4.19 o 0 -3 1 2073.87 1951.93 1.61 o 1 -3 1 882.20 832.49 0.96 o 2 -3 1 986.86 907.73 1.49 o 3 -3 1 655.15 588.78 0.43 o 4 -3 1 12035.88 11854.85 17.11 o 5 -3 1 1064.66 1085.82 2.45 o 6 -3 1 427.00 436.93 0.53 o 7 -3 1 127.79 135.34 0.42 o 8 -3 1 3311.19 3481.75 13.33 o 9 -3 1 442.16 302.97 1.81 o -8 -2 1 1720.18 1811.27 6.81 o -7 -2 1 476.16 474.34 1.59 o -6 -2 1 3831.83 3752.42 9.08 o -5 -2 1 222.74 296.47 2.76 o -4 -2 1 683.49 740.59 4.25 o -3 -2 1 465.23 419.11 0.53 o -2 -2 1 6419.98 5904.18 5.11 o -1 -2 1 9021.41 8397.72 7.86 o 0 -2 1 843.92 702.62 1.07 o 1 -2 1 6784.90 6346.81 9.00 o 2 -2 1 218.55 211.75 1.50 o 3 -2 1 127.35 136.64 0.64 o 4 -2 1 1880.35 1771.53 1.07 o 5 -2 1 2158.74 2118.55 5.01 o 6 -2 1 3090.32 3069.11 9.82 o 7 -2 1 161.49 178.37 1.50 o 8 -2 1 234.83 241.91 0.53 o 9 -2 1 95.26 72.34 0.32 o -9 -1 1 32.62 38.56 0.32 o -8 -1 1 924.00 937.28 2.98 o -7 -1 1 340.16 314.12 1.28 o -6 -1 1 8311.93 7306.65 7.92 o -5 -1 1 1086.45 1015.85 2.98 o -4 -1 1 4081.33 3768.84 6.65 o -3 -1 1 5795.78 5202.43 7.46 o -2 -1 1 9910.78 9313.71 11.19 o -1 -1 1 3360.43 3143.69 5.98 o 0 -1 1 14097.33 14292.24 21.81 o 1 -1 1 458.45 422.17 0.64 o 2 -1 1 4509.75 4186.30 6.07 o 3 -1 1 0.81 1.27 0.45 o 4 -1 1 2427.95 2271.47 3.74 o 5 -1 1 283.12 272.90 0.43 o 6 -1 1 3780.72 3668.37 10.90 o 7 -1 1 308.32 303.58 0.74 o 8 -1 1 142.13 144.05 0.64 o 9 -1 1 574.49 623.58 3.29 o -9 0 1 589.46 633.15 2.66 o -8 0 1 3364.71 3457.11 13.23 o -7 0 1 1853.19 1675.10 1.81 o -6 0 1 1788.03 1737.84 6.18 o -5 0 1 789.36 787.75 1.81 o -4 0 1 44396.75 44408.92 72.87 o -3 0 1 68.52 67.46 1.50 o -2 0 1 1570.70 1236.52 1.82 o -1 0 1 770.51 713.76 0.43 o 0 0 1 30657.13 37220.55 55.24 o 1 0 1 2099.38 1886.34 3.78 o 2 0 1 2845.10 2579.28 2.47 o 3 0 1 1588.55 1400.26 3.95 o 4 0 1 9.11 12.32 1.50 o 5 0 1 3082.92 2904.92 7.48 o 6 0 1 5.11 3.82 0.45 o 7 0 1 93.11 95.07 0.53 o 8 0 1 1536.05 1587.54 7.56 o 9 0 1 181.34 188.99 0.74 o -9 1 1 3.15 3.19 0.15 o -8 1 1 7868.88 7488.86 22.97 o -7 1 1 267.04 236.52 0.45 o -6 1 1 955.95 944.38 2.45 o -5 1 1 698.11 662.52 1.38 o -4 1 1 25542.42 24686.08 55.61 o -3 1 1 4118.45 3845.52 7.53 o -2 1 1 24177.71 24135.75 35.73 o -1 1 1 3974.70 3713.54 6.86 o 0 1 1 7242.63 6895.84 10.28 o 1 1 1 5198.64 4788.50 4.48 o 2 1 1 9350.25 8786.95 9.79 o 3 1 1 1144.68 1038.40 0.75 o 4 1 1 1.96 4.89 1.50 o 5 1 1 187.59 160.01 0.15 o 6 1 1 683.60 700.80 1.81 o 7 1 1 451.17 454.76 1.17 o 8 1 1 863.75 880.50 3.08 o -9 2 1 558.22 528.31 0.82 o 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528.81 2.76 o -7 4 1 591.38 663.41 2.87 o -6 4 1 474.57 521.13 1.17 o -5 4 1 398.75 418.54 0.64 o -4 4 1 7161.94 7362.28 15.94 o -3 4 1 13.84 20.29 1.50 o -2 4 1 1094.43 1028.89 0.64 o -1 4 1 986.26 991.29 1.92 o 0 4 1 15566.42 16416.18 32.66 o 1 4 1 1716.76 1717.17 2.99 o 2 4 1 2379.09 2283.97 2.67 o 3 4 1 1197.81 2041.55 20.44 o 4 4 1 6789.36 7183.44 22.13 o 5 4 1 1314.89 1421.71 4.36 o 6 4 1 1508.66 1568.26 4.36 o 7 4 1 635.46 621.61 1.49 o -8 5 1 862.88 1046.34 4.78 o -7 5 1 92.89 88.80 0.15 o -6 5 1 11.08 10.73 1.50 o -5 5 1 360.75 388.31 0.85 o -4 5 1 5130.17 5562.09 14.90 o -3 5 1 480.72 563.54 2.23 o -2 5 1 5321.11 5468.23 7.73 o -1 5 1 1316.56 1420.85 3.09 o 0 5 1 10504.67 11224.30 21.81 o 1 5 1 1882.96 1958.69 4.16 o 2 5 1 10026.50 10875.87 26.72 o 3 5 1 770.34 829.41 2.45 o 4 5 1 2613.07 2818.22 7.04 o 5 5 1 164.05 180.07 0.15 o 6 5 1 4148.28 4845.62 21.25 o 7 5 1 5.56 6.58 1.50 o -8 6 1 92.44 72.23 0.42 o -7 6 1 590.17 428.47 2.66 o -6 6 1 386.17 300.21 1.81 o -5 6 1 441.78 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