#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:24:10 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181038 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/18/2211861.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_2211861_Fobs loop_ _publ_author_name 'Shi, Xian-Ying' 'Wei, Jun-Fa' 'Zhang, Xi-Ru' 'Cao, Jing' _publ_section_title ; Propane-1,3-diylbis(triphenylphosphonium) (oxalato)oxodiperoxomolybdate(VI) monohydrate ; _journal_coeditor_code HY2033 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m227 _journal_page_last m229 _journal_volume 63 _journal_year 2007 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 109.040 _cell_angle_gamma 90.000 _cell_length_a 10.9385 _cell_length_b 15.6425 _cell_length_c 11.8100 _exptl_crystal_F_000 886.00 _reflns_d_resolution_high 0.8377 _cod_data_source_file hy2033Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' xb1085m in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 229.65 _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' 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 4 -17 0 0.53 5.90 14.11 o 5 -17 0 64.60 86.83 29.73 o 3 -16 0 22.81 27.79 16.18 o 4 -16 0 41.90 38.93 20.01 o 5 -16 0 19.76 10.38 15.19 o 6 -16 0 74.67 71.54 27.28 o 3 -15 0 248.43 365.18 46.52 o 4 -15 0 9.10 11.09 14.11 o 5 -15 0 434.90 551.23 54.24 o 6 -15 0 6.88 7.93 13.59 o 7 -15 0 72.44 40.54 20.48 o 2 -14 0 662.46 752.02 58.84 o 3 -14 0 80.03 84.53 24.54 o 4 -14 0 360.20 376.54 42.85 o 5 -14 0 13.20 5.76 11.14 o 6 -14 0 274.45 384.13 44.91 o 7 -14 0 72.33 31.15 18.41 o 8 -14 0 102.53 116.44 30.49 o 2 -13 0 337.17 352.51 38.70 o 3 -13 0 525.25 548.55 48.60 o 4 -13 0 7.30 3.73 10.57 o 5 -13 0 242.78 255.15 37.31 o 6 -13 0 9.18 -2.64 7.69 o 7 -13 0 125.45 181.73 33.70 o 8 -13 0 10.12 9.81 14.63 o 1 -12 0 92.59 62.02 18.46 o 2 -12 0 925.30 1052.12 65.00 o 3 -12 0 140.20 155.37 28.00 o 4 -12 0 224.48 266.35 35.18 o 5 -12 0 31.59 20.67 12.22 o 6 -12 0 129.51 162.57 30.12 o 7 -12 0 35.60 27.42 15.01 o 8 -12 0 259.92 290.09 41.13 o 9 -12 0 5.25 5.52 12.79 o 1 -11 0 1779.37 1827.74 86.52 o 2 -11 0 18.31 25.24 13.02 o 3 -11 0 2213.45 2446.72 107.13 o 4 -11 0 281.48 290.67 32.45 o 5 -11 0 1238.69 1375.37 77.53 o 6 -11 0 59.54 61.26 19.92 o 7 -11 0 354.18 385.03 41.15 o 8 -11 0 1.38 -0.19 9.20 o 9 -11 0 57.57 15.24 14.63 o 1 -10 0 479.59 506.18 39.12 o 2 -10 0 212.62 240.56 29.52 o 3 -10 0 467.51 500.33 40.34 o 4 -10 0 1100.36 1098.54 64.64 o 5 -10 0 176.88 180.42 28.05 o 6 -10 0 284.02 321.73 34.91 o 7 -10 0 227.35 205.80 32.21 o 8 -10 0 471.82 519.78 49.01 o 9 -10 0 35.97 37.09 18.31 o 10 -10 0 131.70 105.26 30.21 o 1 -9 0 1706.76 1600.99 72.76 o 2 -9 0 63.19 52.42 10.40 o 3 -9 0 963.09 916.81 36.59 o 4 -9 0 49.63 44.08 15.20 o 5 -9 0 382.64 374.44 34.69 o 6 -9 0 727.15 790.10 54.76 o 7 -9 0 932.65 1073.61 67.48 o 8 -9 0 173.62 219.73 34.32 o 9 -9 0 592.71 696.37 52.74 o 10 -9 0 45.51 37.61 14.35 o 1 -8 0 1019.49 989.23 39.63 o 2 -8 0 2557.66 2528.70 182.39 o 3 -8 0 265.85 246.77 18.97 o 4 -8 0 1196.35 1132.11 68.00 o 5 -8 0 158.07 159.22 24.08 o 6 -8 0 1498.93 1465.21 52.18 o 7 -8 0 544.97 565.04 32.11 o 8 -8 0 360.16 385.25 40.87 o 9 -8 0 314.84 290.49 40.48 o 10 -8 0 208.96 205.10 73.75 o 11 -8 0 16.05 0.02 9.30 o 1 -7 0 347.91 400.76 19.94 o 2 -7 0 690.64 617.27 26.10 o 3 -7 0 2326.78 2229.00 59.94 o 4 -7 0 259.14 241.32 16.67 o 5 -7 0 1576.18 1509.96 41.31 o 6 -7 0 440.68 470.15 27.18 o 7 -7 0 396.78 391.16 26.22 o 8 -7 0 65.32 69.73 15.78 o 9 -7 0 61.25 75.95 16.75 o 10 -7 0 29.74 20.30 11.67 o 11 -7 0 6.92 1.52 9.98 o 0 -6 0 5696.83 5035.43 106.09 o 1 -6 0 579.28 504.80 21.14 o 2 -6 0 3705.17 3457.72 101.18 o 3 -6 0 1467.80 1402.81 41.92 o 4 -6 0 5982.25 5644.78 132.32 o 5 -6 0 638.70 685.12 23.47 o 6 -6 0 1779.99 1927.27 60.17 o 7 -6 0 175.60 173.45 19.58 o 8 -6 0 655.83 716.87 37.82 o 9 -6 0 149.82 182.79 22.92 o 10 -6 0 40.68 51.82 22.70 o 11 -6 0 68.09 67.34 23.50 o 1 -5 0 2583.70 2253.78 54.45 o 2 -5 0 1005.33 988.60 46.54 o 3 -5 0 7158.58 6696.17 119.73 o 4 -5 0 103.04 99.24 9.02 o 5 -5 0 6204.95 6325.11 149.58 o 6 -5 0 498.63 479.01 19.48 o 7 -5 0 657.61 734.41 41.67 o 8 -5 0 0.07 -4.66 5.14 o 9 -5 0 314.48 359.89 28.60 o 10 -5 0 139.52 162.45 22.93 o 11 -5 0 120.41 155.76 24.37 o 0 -4 0 585.62 489.10 17.19 o 1 -4 0 5542.42 5628.05 185.58 o 2 -4 0 4472.24 4066.44 130.10 o 3 -4 0 1471.90 1425.26 31.68 o 4 -4 0 3421.09 3430.15 63.08 o 5 -4 0 278.30 278.90 14.03 o 6 -4 0 264.06 257.51 13.38 o 7 -4 0 103.40 121.67 15.82 o 8 -4 0 332.60 363.78 25.37 o 9 -4 0 89.81 128.10 19.34 o 10 -4 0 300.40 332.80 45.30 o 11 -4 0 3.65 3.05 9.31 o 12 -4 0 111.77 154.53 35.40 o 1 -3 0 8778.37 8377.58 278.69 o 2 -3 0 1929.19 1730.72 33.83 o 3 -3 0 9065.21 8725.46 137.47 o 4 -3 0 1940.69 1922.85 39.18 o 5 -3 0 4991.13 4817.88 85.42 o 6 -3 0 298.93 313.59 14.00 o 7 -3 0 973.41 1071.05 58.19 o 8 -3 0 179.78 193.80 24.98 o 9 -3 0 210.93 211.42 23.20 o 10 -3 0 70.33 68.00 16.26 o 11 -3 0 97.13 69.48 25.04 o 12 -3 0 123.89 82.83 41.49 o 0 -2 0 7651.89 7420.25 287.59 o 1 -2 0 2838.45 2699.96 99.96 o 2 -2 0 12366.54 12645.16 193.02 o 3 -2 0 1065.42 1028.57 22.83 o 4 -2 0 1713.11 1557.90 33.11 o 5 -2 0 220.12 209.86 10.10 o 6 -2 0 1068.96 1040.92 38.38 o 7 -2 0 227.74 210.07 19.40 o 8 -2 0 440.85 472.35 36.94 o 9 -2 0 623.23 613.04 47.32 o 10 -2 0 357.57 419.10 44.55 o 11 -2 0 34.26 30.94 21.64 o 12 -2 0 99.68 112.42 30.35 o 1 -1 0 8073.14 8465.13 434.93 o 2 -1 0 4865.95 4336.49 89.73 o 3 -1 0 8150.02 7580.67 119.71 o 4 -1 0 82.55 91.42 5.86 o 5 -1 0 314.99 278.83 16.86 o 6 -1 0 1049.32 1046.87 38.67 o 7 -1 0 964.21 1029.59 85.65 o 8 -1 0 321.74 353.62 24.58 o 9 -1 0 313.35 316.93 26.90 o 10 -1 0 84.26 112.39 19.55 o 11 -1 0 226.59 248.79 32.42 o 12 -1 0 10.46 2.22 9.58 o 1 0 0 0.62 -6.48 4.32 o 2 0 0 29102.95 30656.65 3879.23 o 3 0 0 1001.99 860.13 26.36 o 4 0 0 243.22 243.32 14.41 o 5 0 0 4.08 11.50 5.80 o 6 0 0 2615.51 2750.65 73.23 o 7 0 0 787.11 787.26 35.04 o 8 0 0 2275.03 2362.83 73.23 o 9 0 0 1514.86 1642.81 61.03 o 10 0 0 437.82 489.81 55.15 o 11 0 0 3.48 6.10 9.29 o 12 0 0 36.54 24.69 13.56 o 1 1 0 8287.85 7822.19 276.14 o 2 1 0 4891.43 4582.35 112.58 o 3 1 0 8481.21 8041.41 153.45 o 4 1 0 83.31 87.44 9.63 o 5 1 0 292.10 272.28 17.08 o 6 1 0 1055.62 1061.20 38.77 o 7 1 0 967.82 977.97 40.21 o 8 1 0 333.17 352.70 24.76 o 9 1 0 318.65 340.56 26.35 o 10 1 0 84.93 80.69 19.21 o 11 1 0 234.38 231.03 93.12 o 12 1 0 9.67 -5.64 9.23 o 1 2 0 2826.70 2650.69 77.98 o 2 2 0 12693.88 13398.84 242.18 o 3 2 0 1066.42 1029.50 41.18 o 4 2 0 1841.76 1652.75 44.99 o 5 2 0 215.33 212.95 15.22 o 6 2 0 1048.25 987.95 107.53 o 7 2 0 230.59 244.20 21.14 o 8 2 0 425.92 465.26 39.42 o 9 2 0 621.59 642.74 36.24 o 10 2 0 359.63 278.23 89.01 o 11 2 0 35.46 48.31 15.14 o 12 2 0 104.74 129.82 22.51 o 1 3 0 8637.62 8219.55 224.03 o 2 3 0 1955.20 1855.34 42.48 o 3 3 0 8972.47 8882.20 172.23 o 4 3 0 1948.61 1885.19 59.46 o 5 3 0 5161.59 5109.07 129.01 o 6 3 0 303.53 325.86 20.71 o 7 3 0 959.93 1040.23 42.37 o 8 3 0 180.41 227.20 22.88 o 9 3 0 210.00 224.92 53.69 o 10 3 0 73.27 75.77 16.87 o 11 3 0 93.64 86.05 33.65 o 12 3 0 123.75 51.80 58.72 o 1 4 0 5536.52 5517.59 158.71 o 2 4 0 4383.08 3903.48 121.34 o 3 4 0 1495.92 1482.10 39.69 o 4 4 0 3299.40 3359.86 79.18 o 5 4 0 273.74 280.40 18.13 o 6 4 0 255.23 219.95 18.05 o 7 4 0 106.00 135.29 25.68 o 8 4 0 322.19 328.49 49.33 o 9 4 0 93.41 101.86 26.29 o 10 4 0 291.46 262.10 95.95 o 11 4 0 3.14 -4.32 8.76 o 12 4 0 111.78 93.36 40.57 o 1 5 0 2718.85 2430.70 81.17 o 2 5 0 1000.13 966.78 43.94 o 3 5 0 7077.30 6684.98 215.41 o 4 5 0 108.91 91.29 10.93 o 5 5 0 6246.08 6290.50 204.28 o 6 5 0 492.18 490.54 26.75 o 7 5 0 666.15 682.74 34.47 o 8 5 0 0.28 5.15 8.51 o 9 5 0 314.99 309.58 97.78 o 10 5 0 139.94 148.83 45.20 o 11 5 0 124.20 84.52 54.97 o 1 6 0 583.33 549.84 31.77 o 2 6 0 3656.82 3280.63 111.50 o 3 6 0 1497.38 1406.60 40.18 o 4 6 0 5826.05 5579.05 253.81 o 5 6 0 619.30 657.21 43.77 o 6 6 0 1782.54 1899.81 67.30 o 7 6 0 173.56 183.12 20.49 o 8 6 0 686.26 707.41 37.47 o 9 6 0 148.87 148.75 32.46 o 10 6 0 44.34 52.22 16.42 o 11 6 0 63.79 37.16 24.85 o 1 7 0 399.42 476.00 30.85 o 2 7 0 684.29 650.03 38.40 o 3 7 0 2325.59 2215.78 57.38 o 4 7 0 258.46 260.92 16.75 o 5 7 0 1560.85 1545.10 95.96 o 6 7 0 441.17 541.12 28.81 o 7 7 0 410.57 399.93 26.99 o 8 7 0 65.68 66.11 15.01 o 9 7 0 52.60 54.37 14.66 o 10 7 0 30.24 14.65 15.69 o 11 7 0 4.82 3.89 11.91 o 1 8 0 1022.49 968.50 50.20 o 2 8 0 2447.73 2300.27 91.39 o 3 8 0 263.09 232.73 24.62 o 4 8 0 1168.83 1135.84 89.97 o 5 8 0 162.92 154.97 16.22 o 6 8 0 1473.87 1524.18 52.87 o 7 8 0 529.38 532.58 31.53 o 8 8 0 332.89 368.05 57.19 o 9 8 0 312.58 370.95 34.88 o 10 8 0 203.04 239.61 42.82 o 11 8 0 15.81 16.46 17.27 o 1 9 0 1772.48 1608.12 72.93 o 2 9 0 62.59 71.18 16.71 o 3 9 0 945.58 825.52 50.88 o 4 9 0 51.07 48.46 10.12 o 5 9 0 358.14 307.14 21.14 o 6 9 0 723.52 811.68 37.41 o 7 9 0 927.12 1027.29 45.54 o 8 9 0 174.96 205.59 25.14 o 9 9 0 599.30 476.10 84.96 o 10 9 0 46.70 46.48 26.85 o 0 10 0 1831.49 1858.34 83.85 o 1 10 0 477.76 467.24 37.32 o 2 10 0 200.22 210.13 27.06 o 3 10 0 462.57 435.53 37.31 o 4 10 0 1090.13 1157.96 77.20 o 5 10 0 179.51 169.99 28.71 o 6 10 0 262.69 302.57 38.54 o 7 10 0 233.50 206.32 34.10 o 8 10 0 477.92 445.73 48.77 o 9 10 0 36.49 37.00 22.32 o 10 10 0 132.61 132.64 34.65 o 1 11 0 1719.08 1692.53 82.11 o 2 11 0 16.19 14.49 10.14 o 3 11 0 2228.63 2160.45 98.32 o 4 11 0 286.63 247.87 33.02 o 5 11 0 1264.59 1362.76 77.87 o 6 11 0 58.26 66.07 23.27 o 7 11 0 352.67 383.00 44.55 o 8 11 0 1.39 11.84 16.56 o 9 11 0 56.80 57.67 25.53 o 0 12 0 1040.51 1050.09 64.00 o 1 12 0 94.38 73.02 20.25 o 2 12 0 958.52 952.64 61.41 o 3 12 0 147.99 124.26 25.49 o 4 12 0 264.87 228.47 33.63 o 5 12 0 28.75 26.90 16.52 o 6 12 0 132.61 190.00 34.55 o 7 12 0 35.84 49.22 23.26 o 8 12 0 249.47 301.98 45.66 o 9 12 0 4.31 28.17 23.54 o 1 13 0 576.24 632.04 36.81 o 2 13 0 341.77 370.76 39.31 o 3 13 0 501.47 436.60 43.02 o 4 13 0 7.57 -4.53 11.09 o 5 13 0 249.79 262.72 39.06 o 6 13 0 8.35 17.41 17.17 o 7 13 0 118.97 121.68 32.43 o 8 13 0 10.10 9.91 18.68 o 0 14 0 877.88 902.68 64.15 o 1 14 0 34.60 39.49 12.88 o 2 14 0 663.30 629.36 53.50 o 3 14 0 77.14 88.73 24.31 o 4 14 0 363.11 438.62 46.77 o 5 14 0 14.95 10.85 16.14 o 6 14 0 275.81 278.87 42.46 o 7 14 0 70.08 44.69 24.21 o 8 14 0 104.62 102.65 32.61 o 1 15 0 266.33 300.63 90.82 o 2 15 0 22.04 51.07 20.05 o 3 15 0 261.44 134.26 30.13 o 4 15 0 8.15 11.28 14.20 o 5 15 0 431.07 573.38 57.08 o 6 15 0 7.15 19.11 18.92 o 7 15 0 73.86 71.73 29.59 o 0 16 0 14.41 25.10 16.99 o 1 16 0 0.67 0.67 8.63 o 2 16 0 13.08 15.38 12.22 o 3 16 0 23.44 15.24 14.67 o 4 16 0 47.01 36.38 22.27 o 5 16 0 19.59 0.00 14.63 o 6 16 0 74.76 56.40 27.66 o 1 17 0 300.38 497.70 57.24 o 2 17 0 1.18 -0.12 10.11 o 3 17 0 149.51 184.51 100.76 o 4 17 0 0.53 -15.38 11.75 o 5 17 0 63.05 23.31 20.53 o 0 18 0 304.84 329.37 50.11 o 1 18 0 0.62 -4.22 9.88 o 2 18 0 126.33 195.19 87.18 o 3 18 0 21.14 43.47 36.95 o -5 -17 1 148.04 107.01 31.44 o 3 -17 1 5.52 19.39 17.36 o 4 -17 1 319.35 364.56 50.58 o -6 -16 1 50.68 40.39 21.85 o -5 -16 1 49.87 59.32 25.44 o -4 -16 1 70.86 68.01 25.96 o 2 -16 1 208.83 248.21 39.52 o 3 -16 1 74.92 101.80 29.02 o 4 -16 1 57.86 11.37 17.37 o 5 -16 1 70.01 85.18 28.65 o 6 -16 1 76.49 31.90 19.68 o -7 -15 1 147.79 214.64 39.56 o -6 -15 1 8.03 9.91 13.40 o -5 -15 1 262.74 329.62 44.20 o -4 -15 1 11.34 4.48 12.08 o 2 -15 1 169.34 276.09 40.46 o 3 -15 1 443.61 565.42 53.40 o 4 -15 1 25.73 26.99 18.31 o 5 -15 1 96.35 141.12 32.66 o 6 -15 1 49.82 57.48 23.22 o -8 -14 1 258.69 289.60 43.06 o -7 -14 1 51.66 70.93 24.96 o -6 -14 1 149.78 121.79 29.60 o -5 -14 1 286.59 373.64 43.22 o -4 -14 1 379.76 440.92 45.36 o -3 -14 1 457.41 514.32 48.78 o 1 -14 1 906.88 1031.86 68.84 o 2 -14 1 107.90 168.65 31.39 o 3 -14 1 173.28 194.28 33.80 o 4 -14 1 88.17 137.01 30.39 o 5 -14 1 135.00 121.60 29.36 o 6 -14 1 13.46 20.24 16.61 o 7 -14 1 79.38 67.82 24.73 o -9 -13 1 14.62 5.90 13.97 o -8 -13 1 7.06 3.21 11.51 o -7 -13 1 113.61 139.57 29.88 o -6 -13 1 47.33 88.34 24.96 o -5 -13 1 184.88 232.67 35.74 o -4 -13 1 280.98 342.87 39.01 o -3 -13 1 339.07 336.63 37.94 o 1 -13 1 297.16 331.44 36.89 o 2 -13 1 24.76 33.46 16.19 o 3 -13 1 226.99 184.65 31.31 o 4 -13 1 277.06 341.63 42.37 o 5 -13 1 337.20 335.97 42.28 o 6 -13 1 93.69 106.85 27.37 o 7 -13 1 280.12 291.29 42.55 o 8 -13 1 11.92 11.04 14.25 o -9 -12 1 9.26 4.48 12.22 o -8 -12 1 268.53 245.19 37.26 o -7 -12 1 110.11 119.75 27.14 o -6 -12 1 442.57 426.71 42.68 o -5 -12 1 180.51 213.60 22.63 o -4 -12 1 565.18 597.12 33.65 o -3 -12 1 142.06 172.27 36.14 o -2 -12 1 483.01 474.30 28.66 o -1 -12 1 639.27 608.17 44.90 o 1 -12 1 331.58 365.35 36.86 o 2 -12 1 218.85 251.58 34.14 o 3 -12 1 562.53 627.15 50.13 o 4 -12 1 20.02 6.46 10.19 o 5 -12 1 291.69 343.49 38.21 o 6 -12 1 85.28 82.17 23.83 o 7 -12 1 235.97 201.21 34.99 o 8 -12 1 213.44 154.11 33.66 o 9 -12 1 109.36 53.33 22.94 o -10 -11 1 85.95 101.33 27.89 o -9 -11 1 306.60 316.30 41.56 o -8 -11 1 20.25 16.23 14.39 o -7 -11 1 459.40 513.31 46.32 o -6 -11 1 117.78 134.31 18.55 o -5 -11 1 848.30 880.97 40.33 o -4 -11 1 172.37 176.02 19.53 o -3 -11 1 706.54 761.81 36.11 o -2 -11 1 1240.16 1305.37 48.77 o -1 -11 1 585.51 510.44 38.85 o 0 -11 1 1398.41 1390.13 50.42 o 1 -11 1 1356.14 1443.98 75.08 o 2 -11 1 678.79 670.49 49.13 o 3 -11 1 893.37 914.82 58.93 o 4 -11 1 655.70 664.23 50.81 o 5 -11 1 87.55 115.12 25.25 o 6 -11 1 599.24 650.08 53.34 o 7 -11 1 10.48 11.80 12.50 o 8 -11 1 126.76 132.21 30.92 o 9 -11 1 8.12 0.94 12.31 o -10 -10 1 18.18 8.21 9.59 o -9 -10 1 110.89 116.28 19.64 o -8 -10 1 257.77 281.85 25.76 o -7 -10 1 84.25 74.04 17.20 o -6 -10 1 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