#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/54/2015496.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_2015496_Fobs loop_ _publ_author_name 'Geng, Feng' 'Han, Guo-Hua' 'Lin, Bi-Zhou' _publ_section_title ; Bis(iminodiethylenediammonium) di-\m~5~-hydrogenphosphato-pentamolybdate(VI) tetrahydrate ; _journal_coeditor_code GZ3012 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m355 _journal_page_last m357 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 95.650 _cell_angle_beta 95.734 _cell_angle_gamma 111.408 _cell_length_a 10.3497 _cell_length_b 10.9934 _cell_length_c 15.7507 _exptl_crystal_F_000 1172.00 _reflns_d_resolution_high 0.7964 _[local]_cod_data_source_file gz3012Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' aa in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 293.90 _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 4988.61 5304.81 202.13 o 2 0 0 1557.63 1631.21 64.94 o 3 0 0 20124.63 20568.21 755.35 o 4 0 0 11390.83 11586.74 429.97 o 5 0 0 7388.67 7529.93 225.48 o 6 0 0 3427.51 3435.61 84.15 o 7 0 0 121.24 125.96 10.65 o 8 0 0 1383.20 1302.48 53.42 o 9 0 0 6875.56 7159.05 202.12 o 10 0 0 1262.20 1233.11 66.27 o 11 0 0 0.04 6.70 9.53 o -12 1 0 1634.63 1686.79 85.11 o -11 1 0 187.09 202.26 23.49 o -10 1 0 5435.95 5585.15 244.60 o -9 1 0 13224.85 13714.85 414.74 o -8 1 0 2008.72 2119.68 62.91 o -7 1 0 1511.08 1416.91 56.89 o -6 1 0 4907.88 5126.17 114.27 o -5 1 0 306.44 299.35 11.65 o -4 1 0 2183.62 2470.98 59.51 o -3 1 0 229.02 244.03 25.26 o -2 1 0 9112.27 9986.53 216.18 o -1 1 0 30532.68 29007.32 2195.41 o 0 1 0 4812.36 3961.23 202.48 o 1 1 0 3175.61 3172.40 141.13 o 2 1 0 3765.12 3973.96 108.34 o 3 1 0 12997.23 13494.61 495.46 o 4 1 0 5581.50 5824.78 201.94 o 5 1 0 18704.59 19674.88 423.02 o 6 1 0 5197.94 5253.09 143.12 o 7 1 0 8282.46 8636.88 243.11 o 8 1 0 1008.56 1125.23 43.15 o 9 1 0 93.90 103.78 11.82 o 10 1 0 0.32 6.22 9.53 o 11 1 0 42.02 62.86 17.68 o -12 2 0 83.90 61.38 17.52 o -11 2 0 940.33 985.86 54.57 o -10 2 0 46.23 55.83 8.92 o -9 2 0 4318.32 4302.53 219.23 o -8 2 0 118.16 111.58 17.41 o -7 2 0 1556.50 1677.76 42.08 o -6 2 0 3637.27 3609.92 125.56 o -5 2 0 414.62 513.90 15.61 o -4 2 0 9065.21 8931.04 362.31 o -3 2 0 32073.99 32823.36 1367.48 o -2 2 0 5619.88 5686.00 148.64 o -1 2 0 5599.28 5805.27 226.73 o 0 2 0 10845.69 12344.64 510.11 o 1 2 0 174.36 182.46 14.41 o 2 2 0 793.84 881.16 66.74 o 3 2 0 206.77 194.38 7.39 o 4 2 0 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705.19 58.45 o -10 4 0 6.12 27.23 13.35 o -9 4 0 3124.84 2827.81 178.98 o -8 4 0 123.03 138.37 9.62 o -7 4 0 20200.60 19412.94 1458.75 o -6 4 0 17175.54 17232.47 663.99 o -5 4 0 1.68 7.72 3.59 o -4 4 0 1027.90 915.00 39.95 o -3 4 0 7456.78 7202.77 172.80 o -2 4 0 2150.15 2055.92 142.55 o -1 4 0 3061.46 3240.01 106.21 o 0 4 0 29.87 41.89 3.38 o 1 4 0 8740.55 6722.47 1214.82 o 2 4 0 8814.84 7396.64 926.62 o 3 4 0 3403.47 2779.25 496.40 o 4 4 0 0.42 10.67 5.79 o 5 4 0 195.52 208.76 18.51 o 6 4 0 19.30 18.27 7.93 o 7 4 0 90.56 78.70 10.76 o 8 4 0 1220.62 1274.79 52.76 o 9 4 0 2717.73 3068.98 160.67 o 10 4 0 3528.50 3827.29 157.87 o -12 5 0 1629.29 1525.30 134.65 o -11 5 0 3110.81 2957.34 274.19 o -10 5 0 185.35 194.06 16.33 o -9 5 0 188.58 173.01 14.79 o -8 5 0 73.47 76.86 8.33 o -7 5 0 515.40 571.09 31.82 o -6 5 0 2960.33 2948.57 155.99 o -5 5 0 1234.77 1168.83 111.07 o -4 5 0 586.13 619.31 20.14 o -3 5 0 5832.98 6257.46 144.13 o -2 5 0 298.08 387.84 57.21 o -1 5 0 2748.01 2553.60 191.53 o 0 5 0 769.47 766.52 29.68 o 1 5 0 6768.54 6292.63 373.32 o 2 5 0 1421.99 1137.71 221.44 o 3 5 0 13056.78 11966.14 1090.76 o 4 5 0 16.32 24.44 7.30 o 5 5 0 822.48 811.55 57.83 o 6 5 0 12.18 12.89 7.46 o 7 5 0 1204.42 1243.97 49.61 o 8 5 0 630.86 669.74 34.01 o 9 5 0 0.85 7.37 7.43 o -12 6 0 258.83 242.91 25.28 o -11 6 0 691.09 698.14 43.78 o -10 6 0 716.27 644.04 67.19 o -9 6 0 1924.84 1902.56 121.87 o -8 6 0 5255.40 5393.49 265.20 o -7 6 0 9300.56 9381.15 440.47 o -6 6 0 12961.94 13495.68 366.19 o -5 6 0 1184.34 1243.51 33.19 o -4 6 0 11636.37 11986.86 317.26 o -3 6 0 12676.23 13275.03 276.85 o -2 6 0 432.25 429.43 23.13 o -1 6 0 2474.83 2731.43 70.05 o 0 6 0 482.35 541.34 20.92 o 1 6 0 20020.85 20664.90 734.53 o 2 6 0 4704.42 3941.73 642.97 o 3 6 0 6169.13 5198.35 261.35 o 4 6 0 2332.96 2278.02 99.61 o 5 6 0 177.75 177.68 15.97 o 6 6 0 11041.61 11503.75 325.94 o 7 6 0 64.73 79.94 13.05 o 8 6 0 150.73 173.09 18.45 o -12 7 0 1148.70 1156.23 87.61 o -11 7 0 24.83 38.94 14.78 o -10 7 0 1038.86 1044.75 64.63 o -9 7 0 3182.35 3161.10 204.67 o -8 7 0 8089.72 8242.63 336.61 o -7 7 0 414.70 405.50 16.00 o -6 7 0 4776.63 4954.62 115.32 o -5 7 0 1204.52 1259.43 63.84 o -4 7 0 4516.07 4647.13 187.13 o -3 7 0 2380.13 2497.88 59.15 o -2 7 0 0.02 71.00 33.76 o -1 7 0 445.00 419.73 14.54 o 0 7 0 17110.08 16634.02 1125.66 o 1 7 0 4116.73 4169.45 670.32 o 2 7 0 5024.20 5533.66 792.40 o 3 7 0 377.25 332.06 50.52 o 4 7 0 1646.52 1689.66 78.66 o 5 7 0 200.01 196.50 16.48 o 6 7 0 4.28 14.11 8.52 o 7 7 0 84.28 118.11 17.22 o -12 8 0 217.53 245.71 31.91 o -11 8 0 399.68 412.27 57.70 o -10 8 0 1035.14 1008.67 77.20 o -9 8 0 5141.08 5000.66 291.14 o -8 8 0 3619.47 3483.30 225.75 o -7 8 0 11.94 16.20 6.19 o -6 8 0 861.79 801.47 50.67 o -5 8 0 355.71 418.88 30.37 o -4 8 0 171.36 154.86 15.14 o -3 8 0 6401.02 6665.35 289.54 o -2 8 0 727.72 703.00 35.52 o -1 8 0 4403.14 5011.88 195.92 o 0 8 0 7633.23 7323.65 835.04 o 1 8 0 1324.06 1514.99 393.41 o 2 8 0 2276.82 2503.68 610.17 o 3 8 0 2700.89 2417.65 170.86 o 4 8 0 484.21 477.53 28.32 o 5 8 0 500.38 486.61 32.47 o 6 8 0 2355.02 2466.34 94.68 o -12 9 0 3144.35 3067.26 223.74 o -11 9 0 1146.27 1066.40 74.09 o -10 9 0 8371.89 8380.21 482.57 o -9 9 0 318.48 309.02 30.54 o -8 9 0 425.71 446.50 36.34 o -7 9 0 222.54 240.03 17.10 o -6 9 0 1400.17 1390.25 48.74 o -5 9 0 3054.60 3175.14 137.87 o -4 9 0 11452.93 11778.09 386.14 o -3 9 0 2374.22 2555.21 82.80 o -2 9 0 186.14 197.22 27.98 o -1 9 0 14028.10 14449.85 385.28 o 0 9 0 5721.42 5568.85 324.12 o 1 9 0 58.41 75.69 13.12 o 2 9 0 53.16 48.11 8.07 o 3 9 0 246.12 252.97 17.62 o 4 9 0 6948.46 7043.23 297.98 o 5 9 0 2.93 6.77 7.43 o -11 10 0 814.91 771.92 80.03 o -10 10 0 6.44 28.96 17.41 o -9 10 0 1755.66 1731.40 85.11 o -8 10 0 149.29 171.87 24.73 o -7 10 0 1243.00 1223.03 84.36 o -6 10 0 6687.12 7022.94 193.80 o -5 10 0 4662.53 4970.89 142.88 o -4 10 0 1699.26 1916.15 80.59 o -3 10 0 4869.46 4990.85 419.55 o -2 10 0 256.61 290.04 21.55 o -1 10 0 723.07 603.07 70.90 o 0 10 0 12.99 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7.44 13.40 o -6 13 0 1265.43 1840.96 3400.09 o -5 13 0 115.82 155.23 26.39 o -4 13 0 412.26 330.27 48.57 o -3 13 0 1392.01 1200.15 164.75 o -2 13 0 2251.31 1714.63 291.58 o -1 13 0 152.46 127.50 39.31 o 1 -13 1 23.77 36.17 20.45 o 2 -13 1 339.88 286.77 36.34 o 3 -13 1 3081.21 2703.35 269.92 o 4 -13 1 1759.76 1354.59 218.72 o 5 -13 1 324.83 556.45 113.96 o 6 -13 1 165.37 155.81 132.75 o 7 -13 1 1253.27 1385.91 94.33 o 8 -13 1 271.30 318.56 34.82 o -1 -12 1 1193.66 1171.84 86.52 o 0 -12 1 408.35 470.05 52.58 o 1 -12 1 84.58 82.59 11.86 o 2 -12 1 11.40 5.91 6.42 o 3 -12 1 2090.88 1176.51 489.16 o 4 -12 1 433.13 711.54 108.13 o 5 -12 1 961.90 1097.24 76.65 o 6 -12 1 1592.70 1800.46 143.31 o 7 -12 1 469.58 485.85 56.18 o 8 -12 1 6389.91 6759.45 391.13 o 9 -12 1 215.16 230.37 44.60 o 10 -12 1 4878.80 4747.96 297.71 o -3 -11 1 133.69 155.58 18.07 o -2 -11 1 997.70 1011.37 54.82 o -1 -11 1 3183.14 2793.73 309.20 o 0 -11 1 3002.15 2836.12 202.54 o 1 -11 1 4049.30 3688.39 644.95 o 2 -11 1 143.49 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