#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:01:15 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180943 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/23/2202356.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_2202356_Fobs loop_ _publ_author_name 'Sun, Qiaozhen' 'Zhang, Hanhui' 'Huang, Changcang' 'Sun, Qiaohong' 'Sun, Ruiqing' 'Wang, Yongjing' _publ_section_title ; Bis(ethylenediammonium) di-\m~5~-hydrogenphosphato-penta-\m~2~-oxo-decaoxopentamolybdenum ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m729 _journal_page_last m730 _journal_volume 59 _journal_year 2003 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.124 _cell_angle_gamma 90.000 _cell_length_a 17.6993 _cell_length_b 10.0639 _cell_length_c 13.7659 _exptl_crystal_F_000 1992.00 _reflns_d_resolution_high 0.7702 _cod_data_source_file bt6326Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sqz' _shelx_refln_list_code 4 _shelx_f_calc_maximum 698.34 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 53316.04 3038.50 18362.45 o 4 0 0 39753.47 38711.60 175.30 o 6 0 0 120653.63 120955.49 1460.82 o 8 0 0 46330.28 45007.71 584.33 o 10 0 0 18420.33 18435.49 350.60 o 12 0 0 34168.05 35030.35 365.20 o 14 0 0 13376.86 13760.88 262.95 o 16 0 0 10798.88 11423.57 335.99 o 18 0 0 58346.05 57906.71 496.68 o 20 0 0 61227.42 59250.66 2775.55 o 22 0 0 1352.43 1227.08 686.58 o 1 1 0 53732.13 28135.30 14389.03 o 3 1 0 28704.40 27288.03 262.95 o 5 1 0 41878.38 45986.46 598.93 o 7 1 0 3526.30 3111.54 131.47 o 9 1 0 201.82 160.69 116.87 o 11 1 0 1956.92 2088.97 233.73 o 13 1 0 4982.11 5010.60 306.77 o 15 1 0 11798.46 12358.50 292.16 o 17 1 0 532.41 423.64 277.55 o 19 1 0 8933.38 8589.59 350.60 o 21 1 0 218.38 175.30 292.16 o 0 2 0 4487.98 5200.50 116.87 o 2 2 0 27850.84 28544.33 335.99 o 4 2 0 24618.22 24731.60 409.03 o 6 2 0 35082.57 36272.04 540.50 o 8 2 0 331.24 496.68 131.47 o 10 2 0 47286.80 48002.39 701.19 o 12 2 0 2399.77 2556.43 204.51 o 14 2 0 12400.29 11920.25 204.51 o 16 2 0 21071.41 21211.04 204.51 o 18 2 0 749.43 745.02 394.42 o 20 2 0 1802.33 1314.73 350.60 o 22 2 0 7095.42 5887.08 598.93 o 1 3 0 88478.84 89138.94 920.31 o 3 3 0 786.59 920.31 189.91 o 5 3 0 886.42 1446.21 160.69 o 7 3 0 87128.89 89635.62 1913.67 o 9 3 0 2588.67 3111.54 175.30 o 11 3 0 3.17 131.47 248.34 o 13 3 0 9786.08 9831.29 292.16 o 15 3 0 2670.11 2921.63 277.55 o 17 3 0 197.64 248.34 204.51 o 19 3 0 9344.08 8385.08 1037.18 o 21 3 0 375.14 467.46 321.38 o 0 4 0 6042.95 5711.79 233.73 o 2 4 0 73226.76 73391.34 4470.09 o 4 4 0 13.02 58.43 160.69 o 6 4 0 27028.21 27171.16 584.33 o 8 4 0 71586.16 76050.04 3389.09 o 10 4 0 163880.41 169527.59 9305.39 o 12 4 0 6336.54 6442.19 423.64 o 14 4 0 3722.80 4309.40 452.85 o 16 4 0 11221.96 11496.61 774.23 o 18 4 0 3552.54 3900.38 335.99 o 20 4 0 2871.74 2614.86 482.07 o 1 5 0 3883.83 4192.54 365.20 o 3 5 0 9708.01 10006.58 335.99 o 5 5 0 85940.48 85004.83 1460.82 o 7 5 0 52959.84 52224.14 686.58 o 9 5 0 42419.57 42714.23 847.27 o 11 5 0 10731.49 10926.90 365.20 o 13 5 0 63246.99 64085.96 1446.21 o 15 5 0 10671.00 11394.36 335.99 o 17 5 0 1428.35 1460.82 409.03 o 19 5 0 515.04 379.81 409.03 o 21 5 0 2.95 0.00 306.77 o 0 6 0 72766.85 70907.97 788.84 o 2 6 0 4551.83 4353.23 292.16 o 4 6 0 15562.09 15426.21 306.77 o 6 6 0 1149.82 1197.87 262.95 o 8 6 0 15095.95 14973.35 365.20 o 10 6 0 6913.33 6895.05 321.38 o 12 6 0 9606.64 9758.24 365.20 o 14 6 0 35.32 204.51 248.34 o 16 6 0 214.07 204.51 233.73 o 18 6 0 16986.76 15440.82 1314.73 o 20 6 0 10453.68 10006.58 584.33 o 1 7 0 533.45 584.33 292.16 o 3 7 0 66515.02 64319.69 861.88 o 5 7 0 18534.06 19122.07 584.33 o 7 7 0 24.96 58.43 233.73 o 9 7 0 37724.57 38901.50 920.31 o 11 7 0 7170.54 7654.67 452.85 o 13 7 0 267.67 379.81 292.16 o 15 7 0 26787.87 26207.02 657.37 o 17 7 0 12265.19 10561.69 1066.40 o 19 7 0 1081.16 847.27 467.46 o 0 8 0 5249.33 5463.45 452.85 o 2 8 0 7904.49 7771.54 394.42 o 4 8 0 1863.10 2103.57 350.60 o 6 8 0 6610.08 6471.41 306.77 o 8 8 0 112.29 350.60 219.12 o 10 8 0 1293.17 1387.77 292.16 o 12 8 0 8.19 14.61 365.20 o 14 8 0 3086.27 2775.55 292.16 o 16 8 0 277.43 219.12 394.42 o 18 8 0 644.35 847.27 584.33 o 1 9 0 46994.13 48309.16 2892.41 o 3 9 0 26634.87 27843.13 1416.99 o 5 9 0 3898.48 4061.07 262.95 o 7 9 0 3308.98 3491.35 350.60 o 9 9 0 343.19 335.99 335.99 o 11 9 0 391.93 219.12 306.77 o 13 9 0 3351.03 3199.19 335.99 o 15 9 0 9448.18 7873.79 745.02 o 0 10 0 35828.98 34884.26 993.35 o 2 10 0 2091.79 2235.05 321.38 o 4 10 0 5652.28 6223.07 511.29 o 6 10 0 944.56 1124.83 394.42 o 8 10 0 4128.42 4265.58 482.07 o 10 10 0 7466.52 7245.64 642.76 o 12 10 0 66.14 189.91 335.99 o 14 10 0 1139.64 1066.40 379.81 o 1 11 0 3972.69 3725.08 335.99 o 3 11 0 0.08 -14.61 365.20 o 5 11 0 31098.06 32605.39 1621.50 o 7 11 0 27049.32 29187.08 1782.19 o 9 11 0 2678.58 2673.29 525.89 o 11 11 0 14.36 131.47 379.81 o 0 12 0 648.48 730.41 394.42 o 2 12 0 4447.65 4061.07 482.07 o 4 12 0 2598.72 3009.28 525.89 o 6 12 0 2902.61 3228.40 438.24 o 8 12 0 264.46 248.34 409.03 o 1 13 0 2039.17 2147.40 452.85 o -21 1 1 276.96 306.77 394.42 o -19 1 1 9304.74 8648.03 394.42 o -17 1 1 3904.82 3885.77 233.73 o -15 1 1 8103.33 8195.17 219.12 o -13 1 1 71375.39 72660.95 715.80 o -11 1 1 1828.59 2147.40 175.30 o -9 1 1 44244.21 45708.91 467.46 o -7 1 1 15198.11 13293.42 146.08 o -5 1 1 93726.12 94806.90 832.66 o -3 1 1 1194.24 1256.30 87.65 o -1 1 1 80879.46 82404.58 1139.44 o 1 1 1 11665.82 11525.83 175.30 o 3 1 1 8399.89 8355.86 189.91 o 5 1 1 158283.39 155299.25 2541.82 o 7 1 1 8588.14 7640.06 160.69 o 9 1 1 59990.39 62610.54 1022.57 o 11 1 1 1051.25 1154.04 116.87 o 13 1 1 68463.27 71857.49 1431.60 o 15 1 1 78.39 116.87 189.91 o 17 1 1 126.28 102.26 350.60 o 19 1 1 14719.51 14126.08 1431.60 o 21 1 1 812.61 1110.22 511.29 o -22 2 1 5858.13 5156.68 598.93 o -20 2 1 8530.60 7815.36 598.93 o -18 2 1 8546.64 8823.32 511.29 o -16 2 1 1317.30 1490.03 219.12 o -14 2 1 9636.21 9670.60 657.37 o -12 2 1 1155.69 1124.83 146.08 o -10 2 1 133276.91 136323.27 949.53 o -8 2 1 56996.79 61120.50 745.02 o -6 2 1 68806.80 72281.13 920.31 o -4 2 1 5425.62 5770.22 102.26 o -2 2 1 35842.45 35205.64 219.12 o 0 2 1 71506.96 68819.00 861.88 o 2 2 1 21330.74 21693.10 394.42 o 4 2 1 40139.41 43152.48 847.27 o 6 2 1 6853.24 6062.38 379.81 o 8 2 1 48893.52 51216.18 949.53 o 10 2 1 91452.23 92688.72 1007.96 o 12 2 1 1967.99 1957.49 189.91 o 14 2 1 9246.04 9597.56 277.55 o 16 2 1 34.82 14.61 175.30 o 18 2 1 2468.83 2381.13 306.77 o 20 2 1 15831.15 13424.89 774.23 o 22 2 1 670.17 745.02 745.02 o -21 3 1 15.36 29.22 219.12 o -19 3 1 31001.20 29011.79 818.06 o -17 3 1 22441.10 22540.38 409.03 o -15 3 1 40089.78 39661.13 1227.08 o -13 3 1 2613.30 2585.64 175.30 o -11 3 1 5749.32 5551.10 277.55 o -9 3 1 184.22 350.60 233.73 o -7 3 1 15.51 116.87 175.30 o -5 3 1 106863.26 103805.52 1504.64 o -3 3 1 232792.33 229333.38 4382.45 o -1 3 1 55609.82 55569.41 1168.65 o 1 3 1 797.82 540.50 102.26 o 3 3 1 104765.38 100138.88 6106.21 o 5 3 1 33587.25 30881.63 423.64 o 7 3 1 7663.01 8253.61 233.73 o 9 3 1 5282.27 5010.60 321.38 o 11 3 1 8586.19 9027.84 613.54 o 13 3 1 15502.86 16244.26 1110.22 o 15 3 1 101671.02 106434.99 6150.03 o 17 3 1 7561.40 7786.14 204.51 o 19 3 1 16459.90 14710.41 1373.17 o 21 3 1 5529.08 4557.74 540.50 o -20 4 1 21235.96 18698.43 2483.39 o -18 4 1 12901.06 12709.09 1343.95 o -16 4 1 1987.98 2030.53 277.55 o -14 4 1 409.71 423.64 233.73 o -12 4 1 20883.77 21400.94 671.97 o -10 4 1 10355.50 10459.44 335.99 o -8 4 1 37703.50 39967.90 774.23 o -6 4 1 11369.76 10883.07 598.93 o -4 4 1 8423.06 7844.58 730.41 o -2 4 1 19100.93 18902.95 409.03 o 0 4 1 43699.61 39617.30 2366.52 o 2 4 1 1894.25 2235.05 160.69 o 4 4 1 1057.32 1066.40 146.08 o 6 4 1 15519.72 15952.10 394.42 o 8 4 1 11451.48 11467.40 365.20 o 10 4 1 443.71 482.07 175.30 o 12 4 1 19018.14 20670.53 467.46 o 14 4 1 307.84 365.20 146.08 o 16 4 1 6100.92 5887.08 350.60 o 18 4 1 23123.13 20685.14 2162.01 o 20 4 1 14317.77 12840.56 686.58 o -21 5 1 961.63 686.58 306.77 o -19 5 1 8788.99 8151.35 598.93 o -17 5 1 1496.75 1081.00 467.46 o -15 5 1 121.64 204.51 292.16 o -13 5 1 6943.37 7464.77 861.88 o -11 5 1 42.15 -14.61 233.73 o -9 5 1 761.54 876.49 204.51 o -7 5 1 14217.49 14564.33 496.68 o -5 5 1 15.49 102.26 262.95 o -3 5 1 8457.53 8312.04 204.51 o -1 5 1 24100.65 23416.87 642.76 o 1 5 1 10623.08 11759.56 803.45 o 3 5 1 16384.58 16930.85 1007.96 o 5 5 1 13283.87 13205.77 598.93 o 7 5 1 12304.55 12782.13 350.60 o 9 5 1 23860.19 24614.73 598.93 o 11 5 1 3.30 58.43 292.16 o 13 5 1 10013.16 10561.69 350.60 o 15 5 1 3516.77 3695.86 350.60 o 17 5 1 38.66 29.22 277.55 o 19 5 1 8349.00 8063.70 598.93 o -20 6 1 18135.56 18362.45 715.80 o -18 6 1 6060.64 5580.31 701.19 o -16 6 1 17875.54 17836.55 803.45 o -14 6 1 90.79 58.43 321.38 o -12 6 1 7944.81 7990.66 365.20 o -10 6 1 547.12 686.58 189.91 o -8 6 1 932.50 788.84 262.95 o -6 6 1 939.70 1037.18 233.73 o -4 6 1 86219.73 86436.43 1533.86 o -2 6 1 2397.90 2541.82 189.91 o 0 6 1 106273.21 105353.99 2877.81 o 2 6 1 15539.14 15309.34 511.29 o 4 6 1 29584.83 28135.30 394.42 o 6 6 1 1092.76 1037.18 175.30 o 8 6 1 943.93 905.71 204.51 o 10 6 1 4650.46 4762.26 233.73 o 12 6 1 7185.97 7493.98 365.20 o 14 6 1 23008.21 22452.73 350.60 o 16 6 1 37140.55 35833.80 1694.55 o 18 6 1 9688.16 9845.89 409.03 o 20 6 1 2337.63 2308.09 350.60 o -19 7 1 2189.77 1782.19 379.81 o -17 7 1 7.35 14.61 394.42 o -15 7 1 17604.18 16930.85 876.49 o -13 7 1 12644.79 12811.35 482.07 o -11 7 1 10825.89 10663.95 569.72 o -9 7 1 16533.95 16653.29 277.55 o -7 7 1 7645.52 7932.23 277.55 o -5 7 1 24274.66 24556.30 525.89 o -3 7 1 16682.16 15908.28 482.07 o -1 7 1 517.09 423.64 262.95 o 1 7 1 1777.26 1782.19 335.99 o 3 7 1 24529.18 26207.02 1066.40 o 5 7 1 52805.26 52297.18 861.88 o 7 7 1 10672.12 10868.46 423.64 o 9 7 1 9444.59 9378.43 511.29 o 11 7 1 569.06 496.68 189.91 o 13 7 1 30213.57 29844.45 1110.22 o 15 7 1 16626.77 15747.59 876.49 o 17 7 1 151.49 116.87 219.12 o 19 7 1 877.08 847.27 262.95 o -18 8 1 6307.92 5054.42 876.49 o -16 8 1 5013.01 5010.60 379.81 o -14 8 1 17415.03 17179.19 1241.69 o -12 8 1 15.73 146.08 219.12 o -10 8 1 70630.27 71696.80 2074.36 o -8 8 1 10167.39 10430.22 379.81 o -6 8 1 14147.28 13848.53 569.72 o -4 8 1 6289.25 6237.68 482.07 o -2 8 1 5563.62 5609.53 335.99 o 0 8 1 2052.85 2293.48 423.64 o 2 8 1 41649.96 43079.44 2410.34 o 4 8 1 653.27 759.62 292.16 o 6 8 1 9477.82 9597.56 321.38 o 8 8 1 26850.48 26689.09 891.10 o 10 8 1 65913.71 64816.36 1533.86 o 12 8 1 4842.64 5069.03 409.03 o 14 8 1 5760.50 5492.66 467.46 o 16 8 1 13387.93 11160.63 1460.82 o -15 9 1 8464.38 8165.96 409.03 o -13 9 1 5726.61 5857.87 438.24 o -11 9 1 26.44 -73.04 277.55 o -9 9 1 430.09 423.64 394.42 o -7 9 1 6288.42 5945.52 292.16 o -5 9 1 18094.56 17821.94 613.54 o -3 9 1 6367.27 6369.15 438.24 o -1 9 1 1177.62 1475.42 306.77 o 1 9 1 17.08 43.82 306.77 o 3 9 1 2183.58 2483.39 350.60 o 5 9 1 16364.37 16594.86 920.31 o 7 9 1 1106.14 1154.04 306.77 o 9 9 1 1560.04 1504.64 292.16 o 11 9 1 33.26 -189.91 292.16 o 13 9 1 7176.96 6909.66 511.29 o 15 9 1 3101.15 2644.08 452.85 o -14 10 1 7226.87 7245.64 788.84 o -12 10 1 3457.62 3593.61 409.03 o -10 10 1 3270.75 3301.44 525.89 o -8 10 1 3689.79 3841.94 379.81 o -6 10 1 19552.16 19779.44 861.88 o -4 10 1 50.09 175.30 394.42 o -2 10 1 2605.87 2439.56 438.24 o 0 10 1 29656.59 29420.81 1738.37 o 2 10 1 102.69 43.82 262.95 o 4 10 1 6902.30 6515.24 379.81 o 6 10 1 54156.78 57088.66 2600.25 o 8 10 1 762.92 1051.79 292.16 o 10 10 1 1605.29 2088.97 409.03 o 12 10 1 16926.21 18347.84 803.45 o 14 10 1 6850.70 6266.90 745.02 o -11 11 1 4710.39 4586.96 540.50 o -9 11 1 6797.33 6646.71 379.81 o -7 11 1 2859.87 2833.98 409.03 o -5 11 1 5209.00 5361.19 598.93 o -3 11 1 3039.25 3169.97 423.64 o -1 11 1 817.09 774.23 292.16 o 1 11 1 6373.97 6266.90 277.55 o 3 11 1 1928.16 2001.32 555.11 o 5 11 1 9415.41 9860.50 394.42 o 7 11 1 210.25 379.81 394.42 o 9 11 1 12376.89 12431.54 365.20 o 11 11 1 1632.59 1300.13 306.77 o -8 12 1 2155.78 2176.61 598.93 o -6 12 1 0.29 0.00 394.42 o -4 12 1 17577.44 18786.08 1197.87 o -2 12 1 10.61 -58.43 306.77 o 0 12 1 22576.81 22949.41 715.80 o 2 12 1 1188.73 1285.52 379.81 o 4 12 1 6482.90 6588.28 409.03 o 6 12 1 40.33 14.61 438.24 o 8 12 1 1065.17 1007.96 452.85 o -1 13 1 8587.63 8896.36 628.15 o 1 13 1 3395.48 3155.36 467.46 o -22 0 2 4158.43 3023.89 409.03 o -20 0 2 55316.59 53626.52 759.62 o -18 0 2 10530.40 10678.56 409.03 o -16 0 2 12074.84 13381.07 394.42 o -14 0 2 3827.48 3827.34 160.69 o -12 0 2 13896.51 13965.39 335.99 o -10 0 2 472.92 686.58 219.12 o -8 0 2 8832.09 7333.29 219.12 o -6 0 2 1783.99 2147.40 321.38 o -4 0 2 224192.00 234709.16 2059.75 o -2 0 2 119044.52 118793.48 409.03 o 0 0 2 487679.69 504229.56 3403.70 o 2 0 2 1284.84 730.41 58.43 o 4 0 2 21778.62 19998.56 379.81 o 6 0 2 63761.72 69841.57 2731.72 o 8 0 2 41094.46 41604.01 365.20 o 10 0 2 29950.30 29946.71 569.72 o 12 0 2 72849.07 73902.63 1519.25 o 14 0 2 20864.30 19209.72 964.14 o 16 0 2 10122.27 9860.50 409.03 o 18 0 2 72078.94 71769.84 1899.06 o 20 0 2 32651.57 33613.36 1402.38 o 22 0 2 1453.72 2162.01 715.80 o -21 1 2 1492.60 1358.56 350.60 o -19 1 2 628.42 511.29 409.03 o -17 1 2 1452.42 1723.76 204.51 o -15 1 2 39481.33 40654.48 540.50 o -13 1 2 11766.93 10926.90 715.80 o -11 1 2 364.95 569.72 233.73 o -9 1 2 318.19 467.46 175.30 o -7 1 2 92.77 160.69 131.47 o -5 1 2 171824.39 170184.95 2088.97 o -3 1 2 108717.98 111314.11 891.10 o -1 1 2 14518.85 14476.68 87.65 o 1 1 2 7663.66 7523.20 160.69 o 3 1 2 183677.92 193543.41 9086.27 o 5 1 2 68395.56 1402.38 38799.25 o 7 1 2 81.99 175.30 189.91 o 9 1 2 2696.44 3243.01 321.38 o 11 1 2 823.94 978.75 131.47 o 13 1 2 7167.48 7377.12 496.68 o 15 1 2 29134.88 31436.74 1884.45 o 17 1 2 94.09 146.08 233.73 o 19 1 2 5233.47 4513.92 598.93 o 21 1 2 518.49 598.93 394.42 o -22 2 2 5190.13 4762.26 482.07 o -20 2 2 4912.27 4733.04 350.60 o -18 2 2 7573.35 7552.41 379.81 o -16 2 2 15606.13 15513.86 292.16 o -14 2 2 27588.99 27857.74 715.80 o -12 2 2 2465.32 2541.82 189.91 o -10 2 2 68744.77 71565.34 891.10 o -8 2 2 254.42 306.77 189.91 o -6 2 2 21651.11 21152.60 160.69 o -4 2 2 85131.66 85413.86 745.02 o -2 2 2 12371.09 11730.34 379.81 o 0 2 2 33404.13 30867.02 511.29 o 2 2 2 168314.31 160485.14 1986.71 o 4 2 2 11112.75 12153.98 628.15 o 6 2 2 12734.26 12095.55 306.77 o 8 2 2 39466.11 40712.92 993.35 o 10 2 2 49645.14 49083.39 818.06 o 12 2 2 3536.12 3739.69 160.69 o 14 2 2 282.09 204.51 189.91 o 16 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