#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2213268.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_2213268_Fobs loop_ _publ_author_name 'Adil, K.' 'Marrot, J.' 'Leblanc, M.' 'Maisonneuve, V.' _publ_section_title ; Bis[tris(2-ammonioethyl)amine] bis(pentafluoridooxidomolybdate) difluoride monohydrate ; _journal_coeditor_code DN2118 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1511 _journal_page_last m1513 _journal_volume 63 _journal_year 2007 _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 100.939 _cell_angle_gamma 90.000 _cell_length_a 12.9666 _cell_length_b 11.3068 _cell_length_c 19.7260 _exptl_crystal_F_000 1552.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file dn2118Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' scmw7b in space group C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 439.32 _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 76687.23 77093.99 2032.25 o 4 0 0 19208.83 20567.00 738.24 o 6 0 0 39030.84 37712.72 1077.30 o 8 0 0 86.79 0.00 97.75 o 10 0 0 3013.09 2899.07 227.94 o 12 0 0 6412.13 6884.31 322.83 o 14 0 0 238.54 178.80 220.38 o 16 0 0 270.67 375.56 365.56 o 3 1 0 123058.16 128125.34 2546.75 o 5 1 0 10893.15 11008.11 228.51 o 7 1 0 12891.79 12677.81 275.77 o 9 1 0 14557.92 15475.02 343.32 o 11 1 0 207.75 186.66 112.81 o 13 1 0 441.57 501.08 134.45 o 15 1 0 2538.45 2622.25 263.34 o 0 2 0 192998.36 204955.52 7827.54 o 2 2 0 28009.83 28553.65 654.47 o 4 2 0 5677.41 5149.23 177.14 o 6 2 0 4341.71 3222.05 140.91 o 8 2 0 7710.49 7433.03 204.93 o 10 2 0 3747.88 3824.21 159.71 o 12 2 0 1776.28 1948.60 166.12 o 14 2 0 549.28 625.37 187.57 o 16 2 0 222.72 201.30 301.94 o 1 3 0 13.81 0.00 38.55 o 3 3 0 2086.89 2895.71 101.62 o 5 3 0 23225.43 24410.64 528.97 o 7 3 0 15860.18 14497.54 386.00 o 9 3 0 14108.99 13876.46 349.88 o 11 3 0 1980.88 2235.36 152.32 o 13 3 0 802.94 985.47 168.80 o 15 3 0 733.00 807.67 270.95 o 0 4 0 55744.46 57824.77 1717.89 o 2 4 0 845.42 748.68 50.95 o 4 4 0 7199.12 6815.76 192.29 o 6 4 0 30439.15 29133.54 689.78 o 8 4 0 7942.38 8657.11 247.65 o 10 4 0 4460.25 4037.80 255.52 o 12 4 0 3992.31 4684.51 242.40 o 14 4 0 149.77 159.82 224.64 o 1 5 0 2486.34 2511.28 93.92 o 3 5 0 26139.09 25046.26 583.38 o 5 5 0 2103.39 2066.34 125.53 o 7 5 0 13439.19 12969.65 356.54 o 9 5 0 21654.93 21373.48 623.36 o 11 5 0 108.62 174.96 108.42 o 13 5 0 975.58 963.59 260.66 o 15 5 0 1359.19 1192.88 284.93 o 0 6 0 70784.51 75673.23 2244.39 o 2 6 0 1311.44 1199.97 89.69 o 4 6 0 4917.29 5169.03 173.10 o 6 6 0 12842.52 12198.86 354.73 o 8 6 0 81.75 252.56 117.05 o 10 6 0 1515.31 1734.18 178.64 o 12 6 0 3105.52 2974.19 211.86 o 14 6 0 109.70 0.00 235.99 o 1 7 0 2632.65 2878.29 100.39 o 3 7 0 8597.73 8597.01 234.51 o 5 7 0 119.00 0.00 109.12 o 7 7 0 2308.97 2416.93 161.56 o 9 7 0 2426.58 2360.37 152.85 o 11 7 0 4.25 0.00 153.39 o 13 7 0 149.85 245.50 223.05 o 0 8 0 18241.04 18598.90 781.25 o 2 8 0 5441.21 6257.36 283.83 o 4 8 0 480.15 165.01 85.03 o 6 8 0 126.35 0.00 133.25 o 8 8 0 53.19 0.00 112.17 o 10 8 0 1107.49 723.73 149.92 o 12 8 0 1263.95 1358.41 208.66 o 1 9 0 2619.01 2709.66 116.42 o 3 9 0 2515.51 2576.02 140.99 o 5 9 0 2418.31 2814.03 200.74 o 7 9 0 2412.35 1855.24 173.17 o 9 9 0 1979.45 1053.76 166.94 o 11 9 0 173.48 251.04 174.49 o 13 9 0 448.12 296.48 257.75 o 0 10 0 4648.11 4866.15 275.66 o 2 10 0 2752.31 3103.76 131.66 o 4 10 0 395.53 351.86 112.74 o 6 10 0 1924.75 1954.64 167.37 o 8 10 0 380.09 330.71 119.06 o 10 10 0 1134.27 782.33 165.27 o 12 10 0 1163.03 1315.31 254.75 o 1 11 0 116.67 61.40 111.18 o 3 11 0 3631.83 3995.69 167.03 o 5 11 0 275.97 391.26 158.26 o 7 11 0 435.28 600.99 189.09 o 9 11 0 1940.14 1919.31 203.89 o 0 12 0 1934.69 1986.60 216.35 o 2 12 0 57.86 0.00 122.69 o 4 12 0 51.33 75.48 113.72 o 6 12 0 1127.92 1243.96 153.72 o 8 12 0 61.42 161.04 175.19 o 1 13 0 227.12 169.07 155.17 o 3 13 0 741.64 684.70 145.94 o 5 13 0 60.23 147.29 178.39 o 7 13 0 20.78 23.07 181.32 o 0 14 0 194.80 197.12 281.46 o 2 14 0 298.48 367.10 187.06 o 4 14 0 181.96 208.34 172.38 o -15 1 1 34.60 0.00 219.61 o -13 1 1 272.67 702.43 131.45 o -11 1 1 0.10 46.33 107.59 o -9 1 1 150.95 129.58 143.14 o -7 1 1 135.47 209.37 67.87 o -5 1 1 322.38 240.99 63.08 o -3 1 1 1204.44 1052.69 50.21 o -1 1 1 948.15 223.44 147.90 o 1 1 1 741.76 272.81 81.48 o 3 1 1 4734.93 4663.99 120.08 o 5 1 1 27.77 17.48 51.92 o 7 1 1 226.13 389.66 67.16 o 9 1 1 663.99 706.72 88.46 o 11 1 1 276.68 207.86 112.53 o 13 1 1 6.60 0.00 134.02 o 15 1 1 0.48 0.00 222.55 o -16 2 1 122.77 0.00 284.02 o -14 2 1 0.76 0.00 181.51 o -12 2 1 626.82 748.26 137.86 o -10 2 1 2548.26 2363.04 121.56 o -8 2 1 215.41 110.21 65.41 o -6 2 1 3.54 29.21 60.82 o -4 2 1 1738.34 1663.43 65.63 o -2 2 1 2210.33 2188.82 126.47 o 0 2 1 401.83 430.13 35.83 o 2 2 1 8728.86 9000.52 244.05 o 4 2 1 1595.74 1624.59 67.84 o 6 2 1 374.02 244.26 68.19 o 8 2 1 30.06 0.00 66.85 o 10 2 1 246.35 402.13 90.03 o 12 2 1 185.13 292.51 117.58 o 14 2 1 16.88 0.00 183.93 o 16 2 1 15.46 0.00 292.68 o -15 3 1 9.86 70.20 264.91 o -13 3 1 462.08 360.26 163.27 o -11 3 1 952.17 1094.47 170.54 o -9 3 1 1453.18 1636.98 109.29 o -7 3 1 4591.67 4729.61 148.04 o -5 3 1 3980.46 4575.48 130.59 o -3 3 1 1487.54 1592.90 121.29 o -1 3 1 9730.16 8351.90 223.91 o 1 3 1 59.20 18.15 40.17 o 3 3 1 1722.54 1929.49 70.02 o 5 3 1 5926.22 6091.53 168.23 o 7 3 1 1.05 0.00 83.28 o 9 3 1 493.39 475.09 98.79 o 11 3 1 253.14 29.98 121.02 o 13 3 1 81.19 85.41 161.46 o 15 3 1 1.05 0.00 266.15 o -16 4 1 68.73 0.00 274.82 o -14 4 1 90.88 0.00 227.93 o -12 4 1 189.27 220.32 137.64 o -10 4 1 1607.43 1515.44 157.33 o -8 4 1 5310.73 4992.94 185.68 o -6 4 1 22.34 0.00 77.96 o -4 4 1 696.36 544.85 69.89 o -2 4 1 16989.69 17114.32 469.65 o 0 4 1 1987.39 1722.50 56.57 o 2 4 1 1540.31 1454.94 68.72 o 4 4 1 296.57 56.98 60.83 o 6 4 1 82.43 132.82 55.87 o 8 4 1 2207.80 2377.78 125.28 o 10 4 1 53.16 0.00 117.72 o 12 4 1 202.82 18.06 132.50 o 14 4 1 478.94 491.00 259.37 o -15 5 1 65.73 0.00 232.37 o -13 5 1 135.37 0.00 194.37 o -11 5 1 768.17 640.60 118.50 o -9 5 1 352.05 96.84 120.13 o -7 5 1 4005.22 4271.58 152.10 o -5 5 1 3918.68 3726.42 141.78 o -3 5 1 3303.69 3484.89 135.97 o -1 5 1 1823.75 1657.84 77.17 o 1 5 1 3752.30 4107.90 131.89 o 3 5 1 16578.96 16077.35 381.22 o 5 5 1 1128.77 1203.31 104.32 o 7 5 1 7.20 0.00 96.16 o 9 5 1 1758.91 1936.56 112.84 o 11 5 1 359.27 410.63 138.20 o 13 5 1 78.38 0.00 192.76 o 15 5 1 64.90 242.56 260.29 o -14 6 1 64.16 0.00 233.70 o -12 6 1 251.00 223.76 165.39 o -10 6 1 1168.02 1286.60 145.22 o -8 6 1 43.53 95.49 99.97 o -6 6 1 2908.29 3089.59 145.83 o -4 6 1 3898.03 3797.91 155.36 o -2 6 1 7832.63 7900.21 232.86 o 0 6 1 1930.82 2005.01 89.14 o 2 6 1 1503.81 1664.36 82.66 o 4 6 1 1352.59 1152.41 96.11 o 6 6 1 487.82 418.12 80.53 o 8 6 1 2058.26 2589.45 171.23 o 10 6 1 31.90 126.22 142.01 o 12 6 1 326.43 176.09 169.30 o 14 6 1 179.27 111.76 240.44 o -13 7 1 494.51 215.91 223.09 o -11 7 1 99.54 135.55 146.31 o -9 7 1 37.13 0.00 112.98 o -7 7 1 4487.51 4671.25 216.81 o -5 7 1 4.34 17.13 113.27 o -3 7 1 704.91 827.26 75.33 o -1 7 1 7607.03 7803.18 233.79 o 1 7 1 7.22 38.59 71.44 o 3 7 1 3460.53 3116.64 118.65 o 5 7 1 7423.76 7755.94 246.09 o 7 7 1 408.90 714.38 142.93 o 9 7 1 1545.41 1691.69 161.05 o 11 7 1 401.27 635.61 166.91 o 13 7 1 43.92 23.59 224.53 o -12 8 1 167.20 315.65 186.14 o -10 8 1 1117.59 1202.19 145.72 o -8 8 1 15.39 0.00 134.56 o -6 8 1 2430.89 2400.11 191.68 o -4 8 1 1828.83 1963.48 132.69 o -2 8 1 5698.87 5439.21 196.76 o 0 8 1 833.48 1001.84 120.19 o 2 8 1 8390.60 8159.51 247.97 o 4 8 1 2422.98 2291.64 119.13 o 6 8 1 167.68 0.00 136.19 o 8 8 1 3169.13 3531.21 313.18 o 10 8 1 17.40 54.13 145.50 o 12 8 1 600.02 644.89 199.76 o -13 9 1 123.14 207.72 250.19 o -11 9 1 175.52 381.38 171.55 o -9 9 1 108.69 59.45 114.63 o -7 9 1 1663.71 1764.41 163.69 o -5 9 1 15.26 0.00 147.86 o -3 9 1 2783.90 2836.25 138.99 o -1 9 1 2888.13 2635.44 112.67 o 1 9 1 777.18 681.86 84.03 o 3 9 1 2576.72 2302.61 149.34 o 5 9 1 5528.37 4955.32 223.87 o 7 9 1 356.61 334.10 147.88 o 9 9 1 1970.20 1853.97 177.02 o 11 9 1 485.76 480.62 195.82 o -12 10 1 268.68 138.76 233.88 o -10 10 1 1062.56 1056.18 156.79 o -8 10 1 120.82 199.39 138.34 o -6 10 1 1693.01 1548.40 239.29 o -4 10 1 814.76 653.77 144.45 o -2 10 1 460.17 395.33 88.15 o 0 10 1 3142.48 3114.79 154.32 o 2 10 1 4547.89 4455.72 160.67 o 4 10 1 185.14 110.04 85.09 o 6 10 1 269.85 406.69 111.56 o 8 10 1 1041.39 1306.94 153.52 o 10 10 1 113.68 213.81 183.38 o -11 11 1 224.19 0.00 188.17 o -9 11 1 31.74 62.17 147.86 o -7 11 1 2782.77 3314.84 383.87 o -5 11 1 153.51 95.88 207.66 o -3 11 1 1718.75 1613.51 112.51 o -1 11 1 2467.61 2621.24 148.82 o 1 11 1 10.32 40.62 111.49 o 3 11 1 1628.76 1785.63 124.48 o 5 11 1 2239.45 2082.27 143.60 o 7 11 1 39.87 18.71 126.90 o 9 11 1 875.18 991.85 177.39 o -8 12 1 744.53 598.39 317.45 o -6 12 1 188.67 20.01 290.46 o -4 12 1 1994.05 2043.24 132.38 o -2 12 1 1029.23 817.93 130.83 o 0 12 1 1566.73 1550.58 144.51 o 2 12 1 2705.67 2830.54 167.58 o 4 12 1 101.00 0.00 116.61 o 6 12 1 281.43 342.98 136.84 o 8 12 1 737.39 654.27 169.93 o -7 13 1 1398.89 1714.16 426.05 o -5 13 1 577.63 748.36 176.58 o -3 13 1 302.74 451.45 171.65 o -1 13 1 1475.36 1359.05 174.63 o 1 13 1 227.44 169.48 157.37 o 3 13 1 654.54 779.22 152.79 o 5 13 1 1251.37 1341.41 180.67 o 7 13 1 163.76 535.46 207.10 o -4 14 1 798.53 1168.75 223.46 o -2 14 1 631.62 800.02 187.73 o 0 14 1 345.98 95.82 194.82 o 2 14 1 1180.65 1192.98 200.49 o 4 14 1 6.02 84.92 174.41 o -16 0 2 58.47 0.00 396.29 o -14 0 2 1343.96 1555.89 239.28 o -12 0 2 1686.70 1393.52 182.26 o -10 0 2 3393.81 3337.70 190.61 o -8 0 2 17989.62 18412.15 590.63 o -6 0 2 6370.14 7285.34 222.98 o -4 0 2 2646.01 2741.67 173.93 o -2 0 2 57980.75 59666.80 1698.55 o 2 0 2 87648.06 102614.79 3408.36 o 4 0 2 1200.14 2552.14 504.39 o 6 0 2 180.51 260.36 88.41 o 8 0 2 5561.11 6461.37 490.98 o 10 0 2 143.45 329.77 142.73 o 12 0 2 150.30 158.53 158.69 o 14 0 2 1839.07 1687.49 395.39 o 16 0 2 1391.11 1400.61 452.33 o -15 1 2 729.43 715.57 247.44 o -13 1 2 834.32 750.59 130.86 o -11 1 2 17.59 127.11 106.97 o -9 1 2 1143.75 1306.51 94.58 o -7 1 2 34170.54 36029.43 731.27 o -5 1 2 68624.55 70499.25 1405.17 o -3 1 2 3610.30 4963.54 116.58 o -1 1 2 25173.87 25327.95 767.17 o 1 1 2 41056.90 42720.73 999.99 o 3 1 2 8272.33 8165.06 222.25 o 5 1 2 12878.02 12853.08 294.88 o 7 1 2 20544.77 20941.20 453.87 o 9 1 2 264.49 53.88 91.45 o 11 1 2 3699.65 4082.78 181.90 o 13 1 2 1179.15 1467.33 154.10 o 15 1 2 55.73 8.97 227.34 o -16 2 2 182.52 228.34 288.36 o -14 2 2 4387.22 4669.12 240.07 o -12 2 2 1715.38 1852.61 152.53 o -10 2 2 3973.97 4711.51 181.57 o -8 2 2 42877.23 42169.88 881.65 o -6 2 2 5804.49 5598.23 145.14 o -4 2 2 12108.73 10940.94 247.20 o -2 2 2 140347.20 147708.31 3720.85 o 0 2 2 3429.90 2957.90 83.93 o 2 2 2 160515.05 156228.27 3787.20 o 4 2 2 15091.37 12880.49 304.47 o 6 2 2 411.97 338.25 68.32 o 8 2 2 12667.19 12466.85 290.84 o 10 2 2 6089.24 6543.62 194.31 o 12 2 2 662.89 639.50 125.09 o 14 2 2 2495.51 2301.49 286.26 o 16 2 2 1656.17 1480.48 328.89 o -15 3 2 196.38 206.15 253.94 o -13 3 2 1135.45 1400.95 163.69 o -11 3 2 5099.16 4827.00 191.62 o -9 3 2 1263.60 789.68 94.23 o -7 3 2 16668.69 17277.05 405.08 o -5 3 2 84036.20 85874.57 1759.53 o -3 3 2 2835.42 3004.99 106.24 o -1 3 2 21898.01 19814.89 508.03 o 1 3 2 89454.94 91080.03 2016.53 o 3 3 2 1340.83 1668.92 76.40 o 5 3 2 14109.83 12873.95 351.47 o 7 3 2 60989.36 60640.91 1353.64 o 9 3 2 72.76 0.00 98.26 o 11 3 2 3676.51 3632.50 169.57 o 13 3 2 3138.45 3005.33 214.19 o 15 3 2 259.16 24.30 303.22 o -16 4 2 283.56 411.39 370.43 o -14 4 2 3308.51 2911.55 258.56 o -12 4 2 766.02 478.01 136.24 o -10 4 2 2646.67 2728.72 144.19 o -8 4 2 23609.02 23645.72 531.39 o -6 4 2 645.37 512.00 71.03 o -4 4 2 216.27 369.00 65.97 o -2 4 2 24056.23 24964.82 634.06 o 0 4 2 755.31 818.57 47.76 o 2 4 2 18665.51 16993.30 370.13 o 4 4 2 19902.04 17853.76 407.67 o 6 4 2 676.63 769.88 69.60 o 8 4 2 5013.28 4849.58 267.63 o 10 4 2 7460.81 7617.67 257.29 o 12 4 2 2.04 116.91 142.76 o 14 4 2 635.70 660.34 229.53 o -15 5 2 86.34 0.00 236.10 o -13 5 2 1322.80 1396.76 156.64 o -11 5 2 961.00 1083.37 153.27 o -9 5 2 1027.77 1065.91 126.58 o -7 5 2 12999.96 13253.07 329.93 o -5 5 2 7949.77 8644.85 255.41 o -3 5 2 1224.82 1299.78 105.69 o -1 5 2 5563.54 5129.33 149.43 o 1 5 2 9732.42 8430.03 207.29 o 3 5 2 6877.11 7026.13 206.53 o 5 5 2 8993.14 8793.21 245.60 o 7 5 2 18827.10 20534.48 459.06 o 9 5 2 2203.24 2290.75 121.23 o 11 5 2 1454.37 1209.55 141.47 o 13 5 2 440.51 380.63 215.96 o 15 5 2 28.07 0.00 260.20 o -14 6 2 1338.30 1859.79 261.52 o -12 6 2 584.66 666.16 166.68 o -10 6 2 4811.40 5284.20 248.76 o -8 6 2 3917.45 4348.46 165.88 o -6 6 2 1414.01 1598.68 116.54 o -4 6 2 8102.83 7639.47 246.95 o -2 6 2 7462.22 7954.92 212.90 o 0 6 2 12066.28 11981.46 275.70 o 2 6 2 35773.18 37169.30 897.66 o 4 6 2 8883.08 8903.14 250.77 o 6 6 2 3146.55 3302.09 136.52 o 8 6 2 6728.95 6794.18 253.72 o 10 6 2 894.17 877.45 156.03 o 12 6 2 64.08 31.02 173.73 o 14 6 2 647.02 464.62 251.17 o -13 7 2 426.70 599.85 208.14 o -11 7 2 1518.90 1424.86 161.89 o -9 7 2 358.33 261.87 120.47 o -7 7 2 11453.52 11158.62 368.70 o -5 7 2 19471.42 19583.37 565.63 o -3 7 2 1641.48 1654.70 108.32 o -1 7 2 13383.87 12775.99 382.19 o 1 7 2 22479.38 21329.53 498.67 o 3 7 2 496.50 410.55 59.76 o 5 7 2 13043.04 12344.39 324.65 o 7 7 2 10162.97 10416.92 332.48 o 9 7 2 23.11 0.00 163.80 o 11 7 2 1683.81 2041.06 190.51 o 13 7 2 248.12 148.23 233.44 o -14 8 2 1240.13 1068.87 282.51 o -12 8 2 214.48 429.25 183.60 o -10 8 2 734.81 684.47 135.52 o -8 8 2 6916.18 6532.32 259.69 o -6 8 2 187.22 250.96 161.79 o -4 8 2 1601.15 2204.25 136.40 o 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