#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/19/2011989.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_2011989_Fobs
loop_
_publ_author_name
'Ramos Silva, M.'
'Matos Beja, A.'
'Paix\~ao, J. A.'
'Alte da Veiga, L.'
'Martin-Gil, J.'
_publ_section_title
;
 An oxo-centred trinuclear Fe^III^ complex:
 triaquahexakis(\m~2~-betaine-<i>O</i>:<i>O</i>')-\m~3~-oxo-triiron(III)
 bis(tetrachloromanganate) trichloride hexahydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              542
_journal_page_last               545
_journal_volume                  57
_journal_year                    2001
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   12.5921
_cell_length_b                   12.5921
_cell_length_c                   73.7210
_exptl_crystal_F_000             4782.00
_reflns_d_resolution_high        0.7703
_[local]_cod_data_source_file    sk1445Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' BEFEMA          R-3c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            818.95
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'-x, -x+y, -z+1/2'
'x-y, -y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'x, x-y, z-1/2'
'-x+y, y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
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 2 0 210915.92 213746.23 1305.49 o
0 3 0 90958.55 85324.68 854.07 o
-2 4 0 10605.02 9156.58 407.65 o
-1 5 0 490996.97 455127.28 3618.24 o
-3 6 0 272544.31 273539.41 2285.86 o
0 6 0 670680.38 625173.19 4846.83 o
-2 7 0 144999.75 136909.75 1321.75 o
-4 8 0 10819.87 11246.74 469.55 o
-1 8 0 112537.50 107709.98 1061.65 o
-3 9 0 7649.75 6991.39 555.83 o
0 9 0 47254.00 46799.53 825.94 o
-5 10 0 45650.22 44908.81 705.27 o
-2 10 0 20323.73 20106.33 712.77 o
-4 11 0 58431.92 57046.52 979.12 o
-1 11 0 16717.55 15762.82 734.03 o
-6 12 0 125192.67 123425.93 1232.34 o
-3 12 0 2731.35 3821.44 669.00 o
0 12 0 26362.30 27180.88 914.09 o
-5 13 0 10241.81 10246.99 762.79 o
-2 13 0 7205.76 9231.61 752.78 o
-7 14 0 12313.99 13100.57 815.31 o
-4 14 0 3578.20 -970.99 2050.77 o
-1 14 0 14813.45 16543.74 914.72 o
-6 15 0 9198.30 10677.15 834.06 o
-3 15 0 3966.15 4984.38 855.32 o
-8 16 0 3060.46 4597.98 867.83 o
-2 3 1 81869.11 80479.10 739.65 o
-1 4 1 3200.11 4007.14 424.54 o
-3 5 1 26348.29 25270.16 444.54 o
-5 6 1 8475.82 8135.57 473.93 o
-2 6 1 49724.76 46856.42 620.23 o
-4 7 1 13031.83 12641.02 430.16 o
-1 7 1 973.45 1221.09 1232.96 o
-6 8 1 81.18 -1294.86 1352.39 o
-3 8 1 30714.43 29653.68 643.37 o
-8 9 1 6284.07 6017.27 598.98 o
-5 9 1 59940.52 56611.36 692.14 o
-2 9 1 572.01 -782.17 1440.54 o
-7 10 1 292.37 418.91 1528.70 o
-4 10 1 9221.80 8485.08 615.86 o
-1 10 1 474.79 188.20 567.09 o
-9 11 1 12181.65 13418.19 720.27 o
-6 11 1 1921.13 626.49 518.95 o
-3 11 1 28000.22 27960.54 806.55 o
-8 12 1 6806.65 7438.43 677.76 o
-5 12 1 4273.48 4482.32 644.62 o
-2 12 1 5888.88 5781.56 697.76 o
-7 13 1 2.38 844.07 1279.23 o
-4 13 1 891.62 1161.69 1748.16 o
-1 13 1 815.40 966.61 706.52 o
-9 14 1 1765.56 1127.30 1964.49 o
-6 14 1 1060.20 233.21 1825.69 o
-3 14 1 3546.57 3189.95 761.54 o
-8 15 1 2.64 918.47 2177.07 o
-5 15 1 4869.25 1915.72 2182.70 o
-2 15 1 490.95 -2133.30 2133.30 o
-7 16 1 631.97 973.49 2127.68 o
0 1 2 456088.75 447863.88 1695.64 o
-2 2 2 9400.28 9738.67 336.38 o
-1 3 2 20445.85 20867.24 483.93 o
-3 4 2 34974.61 35210.16 452.05 o
0 4 2 124.41 148.18 405.15 o
-5 5 2 6427.89 5652.13 461.42 o
-2 5 2 11662.59 13440.07 461.42 o
-4 6 2 68301.23 69895.73 700.89 o
-1 6 2 49829.38 48635.22 617.73 o
-6 7 2 50794.02 45462.77 680.88 o
-3 7 2 2127.60 2524.70 441.42 o
0 7 2 90802.26 86601.41 865.33 o
-8 8 2 22246.07 21913.26 661.50 o
-5 8 2 3220.06 3875.84 422.66 o
-2 8 2 8046.45 8652.01 523.95 o
-7 9 2 1599.08 803.43 1470.55 o
-4 9 2 9088.34 7994.27 569.59 o
-1 9 2 29364.60 27834.87 700.26 o
-9 10 2 2525.17 2631.62 628.36 o
-6 10 2 2314.08 1893.84 483.31 o
-3 10 2 2216.84 1894.46 597.10 o
0 10 2 12084.80 12695.41 678.38 o
-11 11 2 1289.66 1220.46 688.38 o
-8 11 2 1491.11 1234.22 623.36 o
-5 11 2 6161.45 5261.36 624.61 o
-2 11 2 15776.71 15631.52 712.77 o
-10 12 2 118.38 488.93 656.50 o
-7 12 2 8728.25 7466.57 603.98 o
-4 12 2 489.14 295.74 618.98 o
-1 12 2 130.20 -210.70 1796.30 o
-12 13 2 5356.22 7635.38 802.18 o
-9 13 2 134.62 146.31 1805.06 o
-6 13 2 32874.33 33757.11 904.09 o
-3 13 2 1412.12 -817.81 1922.60 o
0 13 2 18527.85 18763.95 914.72 o
-14 14 2 2055.56 -894.09 2429.67 o
-11 14 2 1945.76 -772.79 2173.94 o
-8 14 2 211.89 -2005.76 2155.81 o
-5 14 2 2421.76 3009.89 712.14 o
-2 14 2 1815.10 3105.55 746.53 o
-13 15 2 463.17 203.20 2253.35 o
-10 15 2 939.57 -1070.40 1990.75 o
-7 15 2 1378.53 -975.37 2125.80 o
-4 15 2 426.30 -90.66 2048.90 o
-9 16 2 366.50 -467.68 833.44 o
-6 16 2 145.37 569.59 2057.03 o
-1 2 3 2113.12 2691.79 216.20 o
-2 4 3 69267.20 66213.09 643.99 o
-4 5 3 80591.26 79110.46 801.55 o
-1 5 3 16460.47 16820.72 463.92 o
-3 6 3 39159.76 39860.66 509.57 o
-5 7 3 6556.87 7559.10 410.15 o
-2 7 3 43161.18 39731.23 647.12 o
-7 8 3 18901.39 19787.46 620.86 o
-4 8 3 23161.74 20550.88 511.44 o
-1 8 3 183.37 -493.31 1391.77 o
-6 9 3 10399.62 10287.63 493.94 o
-3 9 3 3269.06 1169.82 1496.19 o
-8 10 3 6526.26 6277.37 643.99 o
-5 10 3 21153.90 19405.44 597.10 o
-2 10 3 13266.03 12973.02 667.13 o
-10 11 3 9523.53 9137.82 735.28 o
-7 11 3 66.38 472.68 1165.44 o
-4 11 3 29325.79 29022.82 806.55 o
-1 11 3 30.64 250.72 1771.92 o
-9 12 3 23771.94 23285.03 835.94 o
-6 12 3 723.94 156.93 575.84 o
-3 12 3 9683.04 9625.50 720.90 o
-11 13 3 133.66 163.19 1960.74 o
-8 13 3 463.29 -482.68 1255.47 o
-5 13 3 975.78 -1764.42 1801.93 o
-2 13 3 5183.29 5495.82 747.16 o
-13 14 3 16.35 -380.77 2268.36 o
-10 14 3 1495.46 840.94 745.28 o
-7 14 3 3182.86 1165.44 2075.16 o
-4 14 3 2316.30 163.19 2003.88 o
-1 14 3 42.92 -290.73 765.29 o
-12 15 3 3894.95 4087.17 889.09 o
-9 15 3 21.40 698.39 1990.13 o
-6 15 3 1801.22 2100.17 773.42 o
-3 15 3 274.89 -2214.59 2214.59 o
-8 16 3 4178.79 5350.14 888.46 o
-1 1 4 126711.55 118698.51 1161.06 o
0 2 4 162160.47 156581.56 1207.33 o
-2 3 4 87570.91 84511.09 590.13 o
-4 4 4 41705.84 39122.25 460.17 o
-1 4 4 7409.85 7135.19 442.67 o
-3 5 4 11261.66 8934.62 395.15 o
0 5 4 34862.87 33234.41 532.70 o
-5 6 4 2852.70 2629.74 369.51 o
-2 6 4 28259.29 25704.69 540.20 o
-7 7 4 24070.04 22878.00 616.48 o
-4 7 4 6474.72 6151.69 403.28 o
-1 7 4 2464.47 919.72 462.67 o
-6 8 4 1149.62 1746.91 409.53 o
-3 8 4 13232.52 13001.15 552.71 o
0 8 4 71147.39 69042.91 857.20 o
-8 9 4 2101.62 1865.08 560.84 o
-5 9 4 16727.03 15486.47 541.45 o
-2 9 4 3713.78 3403.16 553.96 o
-10 10 4 751.14 1936.36 625.86 o
-7 10 4 8567.69 9552.35 532.08 o
-4 10 4 10155.51 10279.50 622.11 o
-1 10 4 112.51 -934.73 1594.98 o
-9 11 4 9380.11 10180.09 705.27 o
-6 11 4 3181.55 2480.94 512.69 o
-3 11 4 20335.12 19607.39 758.41 o
0 11 4 221.91 -263.85 1718.15 o
-11 12 4 154.75 -759.04 1842.57 o
-8 12 4 8326.95 8712.04 612.11 o
-5 12 4 5692.89 4929.98 670.88 o
-2 12 4 15761.31 15832.85 764.04 o
-13 13 4 5900.18 2232.72 2355.89 o
-10 13 4 765.37 -1969.49 1969.49 o
-7 13 4 14089.39 13655.77 674.00 o
-4 13 4 425.00 292.61 1808.81 o
-1 13 4 4215.21 4917.48 750.28 o
-12 14 4 1797.31 2291.49 806.55 o
-9 14 4 65.94 -508.94 2084.54 o
-6 14 4 3312.28 3321.25 738.40 o
-3 14 4 283.57 -1929.48 1938.86 o
0 14 4 7742.91 7655.39 864.08 o
-11 15 4 240.09 -675.25 807.18 o
-8 15 4 16.85 2023.89 2144.56 o
-5 15 4 234.67 1400.53 1973.24 o
-2 15 4 406.02 -495.81 495.81 o
-10 16 4 69.88 1744.41 2095.79 o
-7 16 4 76.08 -390.77 2297.74 o
-1 3 5 321321.91 332738.63 1823.81 o
-3 4 5 310553.78 297108.09 3022.70 o
-2 5 5 61298.39 59005.38 619.61 o
-4 6 5 18741.03 19774.96 445.17 o
-1 6 5 1326.12 852.20 444.54 o
-6 7 5 52.98 -884.08 884.08 o
-3 7 5 53883.05 52167.17 669.63 o
-5 8 5 71065.23 69116.70 690.89 o
-2 8 5 933.32 -159.44 1342.38 o
-7 9 5 19132.10 18459.46 540.83 o
-4 9 5 44775.56 44035.36 735.28 o
-1 9 5 4389.24 4104.05 562.71 o
-9 10 5 16454.94 15268.88 711.52 o
-6 10 5 70.28 -1134.80 1134.80 o
-3 10 5 47434.20 45954.21 860.32 o
-8 11 5 13799.55 13518.22 600.23 o
-5 11 5 2226.27 3667.01 609.60 o
-2 11 5 4818.82 4319.75 654.00 o
-10 12 5 730.67 1610.61 657.12 o
-7 12 5 581.73 1026.64 1216.08 o
-4 12 5 2693.49 1534.95 1773.17 o
-1 12 5 55.29 1276.73 1730.03 o
-12 13 5 1714.11 3467.56 767.79 o
-9 13 5 241.60 -148.81 1266.73 o
-6 13 5 1979.62 3988.38 693.39 o
-3 13 5 136.66 -973.49 1831.32 o
-11 14 5 1847.97 -2109.55 2109.55 o
-8 14 5 2114.35 -836.57 2192.08 o
-5 14 5 1135.00 -1100.42 1890.09 o
-2 14 5 160.21 785.30 2101.42 o
-13 15 5 148.13 1581.22 842.82 o
-10 15 5 27.46 333.25 787.17 o
-7 15 5 1161.45 1760.66 2004.51 o
-4 15 5 1662.47 -91.28 2184.57 o
-9 16 5 406.37 0.00 2202.08 o
-6 16 5 179.46 1989.50 2156.44 o
0 0 6 63425.31 69708.16 690.89 o
-1 2 6 13432.31 16424.23 313.24 o
-3 3 6 250474.81 259640.44 1756.91 o
0 3 6 75429.72 76021.17 787.80 o
-2 4 6 153201.59 150668.88 1295.49 o
-4 5 6 28261.07 28811.89 359.20 o
-1 5 6 75105.37 73436.45 757.79 o
-6 6 6 11437.30 13146.83 419.53 o
-3 6 6 2373.37 2691.02 380.14 o
0 6 6 81.16 128.17 1132.30 o
-5 7 6 23013.70 23488.23 473.30 o
-2 7 6 30152.20 30197.01 602.10 o
-7 8 6 852.70 608.98 419.53 o
-4 8 6 89425.28 86353.20 839.07 o
-1 8 6 1003.72 250.09 1338.00 o
-9 9 6 783.99 -55.65 1575.59 o
-6 9 6 42886.59 42118.39 644.62 o
-3 9 6 4163.04 1223.59 1456.17 o
0 9 6 618.18 613.36 1523.70 o
-8 10 6 16252.81 16395.56 575.22 o
-5 10 6 20114.01 19963.78 587.10 o
-2 10 6 26108.40 26286.79 764.04 o
-10 11 6 15805.35 14586.75 776.54 o
-7 11 6 20034.12 20109.46 625.24 o
-4 11 6 12186.39 11445.57 683.38 o
-1 11 6 24812.13 23572.64 789.67 o
-12 12 6 1041.07 81.91 1971.99 o
-9 12 6 24167.67 23416.33 719.02 o
-6 12 6 1117.26 755.91 568.96 o
-3 12 6 26801.19 26388.08 839.07 o
0 12 6 1524.60 1715.65 1870.71 o
-11 13 6 4600.03 4766.17 787.80 o
-8 13 6 29.78 -578.34 578.34 o
-5 13 6 34.48 -1408.66 1703.14 o
-2 13 6 1967.35 2216.46 732.78 o
-13 14 6 2077.83 -1147.31 2373.40 o
-10 14 6 2310.05 1831.94 712.14 o
-7 14 6 1921.41 1085.41 2055.78 o
-4 14 6 5780.46 5867.21 781.54 o
-1 14 6 1806.64 2014.51 780.92 o
-12 15 6 1930.35 -2396.53 2396.53 o
-9 15 6 1106.29 1148.56 775.92 o
-6 15 6 1400.11 362.64 779.04 o
-3 15 6 1876.06 839.07 2338.38 o
-8 16 6 3847.89 5426.42 892.21 o
-2 3 7 29318.68 26560.07 529.26 o
-1 4 7 24569.14 21850.74 418.91 o
-3 5 7 43480.96 41974.38 340.59 o
-5 6 7 1200.97 876.52 338.94 o
-2 6 7 118892.20 112317.99 1113.54 o
-4 7 7 31499.08 32167.76 506.44 o
-1 7 7 6882.16 6286.12 484.56 o
-6 8 7 5334.98 4973.13 444.54 o
-3 8 7 15862.12 14142.21 582.72 o
-8 9 7 21966.72 23545.75 576.47 o
-5 9 7 31172.72 30144.49 596.47 o
-2 9 7 320.89 665.25 517.70 o
-7 10 7 4533.54 4442.30 506.44 o
-4 10 7 20865.15 19913.13 703.39 o
-1 10 7 4776.22 3999.01 618.36 o
-9 11 7 7446.66 7602.87 582.09 o
-6 11 7 120.77 -1071.03 1152.31 o
-3 11 7 10817.04 11130.45 670.25 o
-11 12 7 325.38 -1855.70 1855.70 o
-8 12 7 19885.92 19786.84 677.13 o
-5 12 7 1076.50 435.16 633.99 o
-2 12 7 9702.82 10721.54 723.40 o
-10 13 7 1454.00 1189.20 1995.13 o
-7 13 7 990.65 1590.60 574.59 o
-4 13 7 1266.16 1079.78 1828.81 o
-1 13 7 175.00 -1124.80 1819.44 o
-12 14 7 1632.86 -183.82 2259.60 o
-9 14 7 1055.74 1184.82 2022.01 o
-6 14 7 2723.92 3131.18 757.16 o
-3 14 7 1273.77 900.34 752.78 o
-11 15 7 1756.73 -927.22 2287.11 o
-8 15 7 0.98 -807.18 2063.28 o
-5 15 7 5243.33 6565.60 810.93 o
-2 15 7 116.36 -1856.95 2206.46 o
-10 16 7 546.15 -582.72 2231.47 o
-7 16 7 2444.91 2032.64 2303.37 o
0 1 8 126906.34 130888.11 1239.22 o
-2 2 8 10917.17 12747.93 365.14 o
-1 3 8 374446.44 363087.59 1961.99 o
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0 4 8 46007.50 44229.80 465.18 o
-5 5 8 714.04 2007.63 353.88 o
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-1 6 8 9635.80 9062.79 465.80 o
-6 7 8 14591.01 14215.83 360.45 o
-3 7 8 499.69 -447.04 447.04 o
0 7 8 9801.52 10474.58 525.20 o
-8 8 8 40337.56 36990.20 628.36 o
-5 8 8 101797.30 96272.56 959.11 o
-2 8 8 1544.43 1556.84 482.68 o
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-6 10 8 22531.58 22685.43 598.98 o
-3 10 8 334.90 -573.34 1582.47 o
0 10 8 459.77 234.46 1563.09 o
-11 11 8 13596.17 14317.90 793.42 o
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-5 11 8 2865.50 1207.96 1692.51 o
-2 11 8 14789.58 14257.25 734.03 o
-10 12 8 1514.54 1566.84 575.84 o
-7 12 8 4893.00 4237.85 574.59 o
-4 12 8 37.93 238.84 617.73 o
-1 12 8 1276.92 -871.58 1889.46 o
-12 13 8 4498.45 5955.37 810.31 o
-9 13 8 51.37 300.74 1242.97 o
-6 13 8 8715.43 9072.80 739.03 o
-3 13 8 3110.59 3722.65 699.01 o
0 13 8 14113.72 13179.34 879.71 o
-14 14 8 6729.26 7989.26 921.60 o
-11 14 8 591.30 -744.66 744.66 o
-8 14 8 4732.05 1930.73 2289.61 o
-5 14 8 1853.95 3313.12 719.02 o
-2 14 8 384.13 189.45 734.65 o
-13 15 8 451.82 811.56 2287.11 o
-10 15 8 975.26 1371.14 780.92 o
-7 15 8 119.20 178.19 1957.61 o
-4 15 8 461.07 1262.98 1903.84 o
-9 16 8 752.99 963.49 2167.07 o
-6 16 8 443.48 1688.14 817.18 o
-1 2 9 196716.84 191175.48 4644.56 o
-2 4 9 13018.40 14492.78 308.24 o
-4 5 9 5651.85 5920.30 266.98 o
-1 5 9 108312.05 103726.61 1024.14 o
-3 6 9 8754.71 8489.08 328.87 o
-5 7 9 3290.73 2850.04 268.90 o
-2 7 9 41372.02 39689.34 636.49 o
-7 8 9 2846.91 2753.16 306.15 o
-4 8 9 17161.22 16118.58 522.70 o
-1 8 9 13180.92 11807.58 576.47 o
-6 9 9 4552.58 4408.54 473.93 o
-3 9 9 14180.48 12925.50 595.22 o
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