#------------------------------------------------------------------------------
#$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $
#$Revision: 26025 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2012122.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_2012122_Fobs
loop_
_publ_author_name
'Langan, Paul'
'Robinson, Robert'
'Brown, P. Jane'
'Argyriou, Dimitri'
'Hendrickson, David'
'Christou, George'
_publ_section_title
;
 A low-temperature neutron diffraction study of Mn~12~-acetate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              909
_journal_page_last               910
_journal_volume                  57
_journal_year                    2001
_space_group_IT_number           82
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   17.1230
_cell_length_b                   17.1230
_cell_length_c                   12.2550
_exptl_crystal_F_000             84.39
_reflns_d_resolution_high        0.8160
_[local]_cod_data_source_file    br1327Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' mn12 langan'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            396.72
_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'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+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
-1 3 0 1060.92 823.88 164.78 o
1 3 0 32956.89 28002.83 576.39 o
3 3 0 11400.22 11896.85 563.54 o
-2 4 0 10093.33 10500.29 823.55 o
2 4 0 816.51 4549.89 271.06 o
4 4 0 26879.04 28874.09 1073.02 o
-3 5 0 1801.66 403.70 184.55 o
-1 5 0 67512.40 86390.27 337.46 o
1 5 0 33247.35 31977.24 718.59 o
3 5 0 71.00 1226.27 221.13 o
5 5 0 6862.95 9468.13 446.87 o
-4 6 0 1461.18 1804.63 317.03 o
-2 6 0 7910.07 7917.50 612.97 o
0 6 0 28589.57 29069.51 587.26 o
2 6 0 222.93 874.06 356.41 o
4 6 0 770.38 1052.01 242.06 o
6 6 0 28022.08 23581.56 1146.02 o
-3 7 0 2384.42 2188.97 349.16 o
-1 7 0 57853.63 56757.21 957.35 o
1 7 0 291.29 3702.85 1047.98 o
3 7 0 11820.49 13580.54 535.19 o
5 7 0 24178.90 29462.34 788.29 o
7 7 0 16965.91 11339.99 550.19 o
-6 8 0 57801.95 60087.02 1125.75 o
-4 8 0 2993.96 2789.33 303.19 o
-2 8 0 12256.09 10736.91 475.87 o
0 8 0 14725.75 12854.61 455.61 o
2 8 0 1509.67 1435.53 261.01 o
4 8 0 4891.94 1371.02 680.20 o
6 8 0 23786.00 28776.62 973.83 o
8 8 0 2051.90 1523.85 313.73 o
-7 9 0 7062.22 5441.66 635.21 o
-5 9 0 5903.35 6976.71 479.50 o
-3 9 0 8995.87 13647.52 1609.54 o
-1 9 0 24843.72 24922.43 1540.66 o
1 9 0 4592.48 2639.80 324.44 o
3 9 0 800.63 240.24 222.45 o
5 9 0 6810.22 8383.90 473.07 o
7 9 0 11238.44 7267.38 587.26 o
9 9 0 1595.91 857.17 336.14 o
-8 10 0 5910.72 6881.14 523.82 o
-6 10 0 9716.90 11585.84 1112.24 o
-4 10 0 8414.42 9580.18 618.08 o
0 10 0 128.79 475.87 212.89 o
2 10 0 3468.47 6928.85 764.56 o
4 10 0 1550.26 2699.12 357.89 o
6 10 0 13562.92 10916.10 599.79 o
8 10 0 46.18 403.70 449.84 o
10 10 0 11532.05 15950.35 1667.54 o
-9 11 0 2865.50 5273.58 541.95 o
-7 11 0 4930.17 5569.44 471.26 o
-5 11 0 4174.42 2819.74 640.16 o
-3 11 0 24979.32 23230.25 1487.44 o
-1 11 0 175.97 327.00 280.28 o
1 11 0 420.20 16.15 348.67 o
3 11 0 14302.52 16095.68 728.31 o
5 11 0 1308.86 1186.39 711.83 o
7 11 0 5771.77 7815.67 964.27 o
9 11 0 151.53 1903.50 400.74 o
11 11 0 17526.03 21513.28 2020.82 o
-10 12 0 223.45 1501.52 444.90 o
-8 12 0 5544.21 9135.94 658.45 o
-6 12 0 35706.61 36763.58 1210.78 o
-4 12 0 23992.89 32907.82 1041.39 o
-2 12 0 104688.98 115886.88 6449.02 o
0 12 0 890.65 960.98 266.94 o
2 12 0 61.65 807.49 309.94 o
4 12 0 4032.59 1804.63 463.35 o
6 12 0 12151.02 12275.51 699.64 o
8 12 0 52731.31 59525.46 1400.60 o
10 12 0 2.32 427.10 367.78 o
12 12 0 31344.07 22021.46 1107.46 o
-11 13 0 6000.98 5441.66 1058.69 o
-9 13 0 22580.79 20762.15 909.90 o
-5 13 0 24447.94 29265.60 1571.31 o
-3 13 0 44559.05 46096.52 1479.03 o
-1 13 0 38292.86 32492.58 1034.80 o
1 13 0 250.74 427.10 272.87 o
3 13 0 1458.78 697.33 348.67 o
5 13 0 11802.88 13984.90 746.77 o
7 13 0 1857.06 296.60 306.48 o
9 13 0 3647.29 3328.56 794.88 o
11 13 0 169.45 222.78 368.44 o
13 13 0 62.29 609.34 439.29 o
-12 14 0 58019.50 55533.01 1217.53 o
-10 14 0 11665.93 14741.63 975.81 o
-8 14 0 2002.24 3068.88 826.85 o
-6 14 0 10699.42 8542.34 742.81 o
-4 14 0 752.00 1501.52 622.85 o
-2 14 0 11274.08 10796.47 656.14 o
0 14 0 649.47 3068.88 349.82 o
2 14 0 2619.10 3229.95 587.26 o
4 14 0 26147.91 19220.25 3342.65 o
6 14 0 5865.20 9081.15 711.17 o
8 14 0 33551.79 47087.81 1494.85 o
10 14 0 19340.42 24561.23 1169.58 o
12 14 0 15971.59 17891.09 614.29 o
-11 15 0 1042.02 47.46 319.01 o
-9 15 0 63729.47 65113.11 1904.32 o
-7 15 0 19127.09 18510.64 1015.35 o
-5 15 0 92.68 403.70 346.03 o
-3 15 0 67809.37 72953.16 1705.60 o
-1 15 0 4397.57 4666.80 549.03 o
1 15 0 4996.06 6230.61 725.02 o
3 15 0 58807.30 81894.59 3121.36 o
5 15 0 9019.55 9749.49 1417.08 o
7 15 0 1020.71 1546.34 519.21 o
9 15 0 14479.81 13849.45 1824.07 o
11 15 0 2437.23 1732.21 430.07 o
-10 16 0 18653.08 20927.91 747.43 o
-8 16 0 664.27 427.10 272.87 o
-6 16 0 702.77 1127.81 1060.34 o
-4 16 0 1433.27 2610.39 557.27 o
-2 16 0 24634.52 29167.47 1176.50 o
0 16 0 1605.63 2494.38 430.07 o
2 16 0 3635.57 2135.58 504.05 o
4 16 0 22986.94 24024.39 1156.73 o
6 16 0 1577.13 791.26 468.29 o
8 16 0 18889.81 19299.93 638.01 o
10 16 0 7570.62 10796.48 894.74 o
-9 17 0 8641.09 10441.55 645.26 o
-7 17 0 5268.57 3462.36 405.35 o
-5 17 0 3582.09 2639.80 1563.23 o
-1 17 0 44717.50 41648.95 1523.03 o
1 17 0 22319.31 25195.05 1184.58 o
3 17 0 21958.55 24381.63 1165.30 o
7 17 0 4143.40 3530.25 545.74 o
9 17 0 24158.07 27239.59 757.97 o
-6 18 0 49.51 891.11 411.28 o
-4 18 0 15254.96 18588.83 626.15 o
-2 18 0 10201.31 14602.56 693.71 o
0 18 0 22480.20 19299.93 638.01 o
2 18 0 14277.42 16609.54 591.88 o
4 18 0 13538.24 14602.56 554.97 o
6 18 0 6705.84 7121.30 775.11 o
-5 19 0 971.85 1287.32 514.93 o
-3 19 0 11254.76 15446.88 642.13 o
-1 19 0 2414.25 2610.39 410.62 o
1 19 0 1815.89 1878.53 572.27 o
3 19 0 1899.50 1756.19 384.92 o
-2 3 1 82508.91 76087.21 950.10 o
0 3 1 4644.61 3530.25 341.09 o
2 3 1 32474.62 26486.89 560.57 o
-3 4 1 28345.63 29265.60 687.45 o
-1 4 1 58322.62 56757.21 957.35 o
1 4 1 48709.56 54993.20 2961.69 o
3 4 1 5005.22 4245.38 299.23 o
-4 5 1 41441.96 40601.22 1388.08 o
-2 5 1 34385.90 29659.74 1581.85 o
0 5 1 630.94 2789.33 363.83 o
2 5 1 25052.46 26393.54 932.63 o
4 5 1 54829.03 42236.79 1533.74 o
-5 6 1 25522.40 27715.38 1146.84 o
-3 6 1 1133.17 2552.06 667.01 o
-1 6 1 9047.44 9977.54 401.40 o
1 6 1 38101.62 46467.02 2474.94 o
3 6 1 3305.05 4511.25 462.69 o
5 6 1 81244.97 80748.65 1468.16 o
-6 7 1 26175.02 20514.74 657.79 o
-4 7 1 427.44 118.97 162.80 o
-2 7 1 9025.82 8226.95 416.55 o
0 7 1 5789.33 7267.38 391.51 o
2 7 1 15479.32 15446.88 1141.57 o
4 7 1 83192.38 90660.03 1728.50 o
6 7 1 11350.47 9026.53 709.03 o
-7 8 1 8132.03 9246.01 552.00 o
-5 8 1 5942.10 6321.56 410.79 o
-3 8 1 3578.83 3668.00 347.68 o
-1 8 1 26577.70 35023.54 859.47 o
1 8 1 4907.58 5231.98 705.90 o
3 8 1 25999.47 20927.91 747.43 o
5 8 1 2961.49 3633.32 346.03 o
7 8 1 3260.26 1928.62 756.32 o
-8 9 1 2807.72 5655.45 474.89 o
-6 9 1 33057.83 35238.74 969.87 o
-4 9 1 508.00 727.98 263.31 o
-2 9 1 3452.06 3068.88 318.02 o
0 9 1 3363.84 4245.38 299.23 o
2 9 1 3536.82 5484.09 977.78 o
4 9 1 8748.70 7714.50 453.79 o
6 9 1 7086.76 12275.51 954.06 o
8 9 1 44838.12 40139.85 2070.25 o
-9 10 1 3797.81 3395.13 903.14 o
-7 10 1 16906.31 15446.88 713.48 o
-5 10 1 14628.74 13380.58 664.05 o
-3 10 1 5304.96 4945.35 403.70 o
-1 10 1 15946.71 19459.76 720.73 o
1 10 1 11964.69 12789.61 584.30 o
3 10 1 4412.97 5026.42 407.00 o
5 10 1 1568.54 2639.80 383.43 o
7 10 1 2087.95 3987.59 761.27 o
9 10 1 8561.21 8489.36 581.83 o
-10 11 1 36481.37 25929.29 1016.83 o
-8 11 1 2253.54 1953.92 380.63 o
-6 11 1 3907.23 3328.56 430.56 o
-4 11 1 7315.25 9246.01 552.00 o
-2 11 1 74954.89 80422.73 1465.19 o
0 11 1 5193.52 7514.13 398.10 o
2 11 1 1591.81 2881.03 369.76 o
4 11 1 24032.11 27144.92 1324.14 o
6 11 1 5571.68 5612.36 473.07 o
8 11 1 6267.41 4785.19 635.38 o
10 11 1 33009.39 35454.60 1189.03 o
-11 12 1 13652.69 13248.10 1717.96 o
-9 12 1 6535.62 9081.15 820.59 o
-7 12 1 54980.67 44872.23 1216.05 o
-5 12 1 9607.40 7464.45 545.57 o
-3 12 1 2803.94 775.19 335.65 o
-1 12 1 2422.63 4060.42 585.29 o
1 12 1 6567.83 6505.45 833.44 o
3 12 1 48242.58 52860.34 1187.87 o
5 12 1 24281.30 22621.81 863.43 o
7 12 1 7533.86 7316.40 589.24 o
9 12 1 20014.12 19700.74 1128.06 o
11 12 1 30018.64 34488.43 1385.93 o
-12 13 1 12809.80 15375.61 996.57 o
-10 13 1 1286.07 3395.13 568.64 o
-8 13 1 15060.15 16022.93 2252.66 o
-6 13 1 22724.25 22881.59 2170.93 o
-4 13 1 2319.12 2942.99 1058.85 o
-2 13 1 3464.24 4358.33 454.78 o
0 13 1 14009.46 12660.10 516.74 o
2 13 1 37176.50 35346.59 1511.00 o
4 13 1 16405.99 17357.62 831.96 o
6 13 1 5109.56 6928.85 1194.63 o
8 13 1 984.44 1392.36 428.42 o
10 13 1 33317.58 34809.00 1392.36 o
12 13 1 2715.59 6276.00 1091.48 o
-13 14 1 27277.94 35131.06 860.79 o
-11 14 1 6145.09 6598.39 419.69 o
-9 14 1 16339.03 16981.52 972.51 o
-7 14 1 11299.05 11157.34 727.65 o
-5 14 1 34139.06 35997.12 1198.09 o
-3 14 1 6068.74 6786.23 567.49 o
-1 14 1 15109.10 15446.88 927.53 o
1 14 1 13330.21 11036.39 663.39 o
3 14 1 7919.38 8595.48 638.67 o
5 14 1 19340.62 21011.05 915.33 o
9 14 1 859.81 1853.73 568.48 o
11 14 1 6106.93 5190.54 620.38 o
13 14 1 1085.46 3598.80 516.57 o
-12 15 1 2417.38 1637.96 371.74 o
-10 15 1 33390.94 43664.42 959.66 o
-8 15 1 41690.38 44145.56 2171.09 o
-6 15 1 3292.17 3879.58 572.10 o
-4 15 1 9582.12 8917.78 1409.50 o
-2 15 1 41051.52 47212.46 1372.09 o
0 15 1 14159.87 17131.47 676.24 o
2 15 1 15128.42 16609.54 887.81 o
4 15 1 2257.07 1853.73 469.61 o
6 15 1 14818.28 18277.08 931.32 o
8 15 1 4534.34 4945.35 645.92 o
10 15 1 18705.22 19862.22 647.24 o
12 15 1 9500.29 8436.55 527.28 o
-11 16 1 2592.88 2056.74 885.18 o
-9 16 1 11918.33 11771.95 560.57 o
-7 16 1 10041.43 11771.95 872.00 o
-5 16 1 5995.62 7514.13 746.44 o
-3 16 1 65163.02 67926.08 1795.40 o
-1 16 1 1197.29 1226.27 462.36 o
1 16 1 8223.16 8863.65 1080.93 o
3 16 1 7030.33 11278.94 792.57 o
5 16 1 4888.96 3843.90 605.06 o
7 16 1 3701.26 3951.42 649.55 o
9 16 1 13686.37 15446.88 570.79 o
11 16 1 6664.62 9692.89 791.26 o
-10 17 1 8701.62 10092.55 1326.45 o
-8 17 1 3569.64 3328.56 397.44 o
-6 17 1 2244.17 3395.13 367.95 o
-4 17 1 1796.13 1903.50 525.97 o
-2 17 1 6878.39 5231.98 872.00 o
0 17 1 416.03 306.57 331.69 o
2 17 1 31945.83 34701.98 1390.22 o
4 17 1 10517.25 9863.18 855.19 o
6 17 1 14342.75 18903.22 631.42 o
8 17 1 1174.01 1052.01 391.01 o
10 17 1 650.94 960.98 800.81 o
-7 18 1 9773.34 9806.25 568.48 o
-5 18 1 33620.49 34488.43 852.88 o
-3 18 1 16286.74 15021.75 1125.75 o
-1 18 1 18287.60 17661.47 839.21 o
1 18 1 6468.74 8123.15 465.66 o
3 18 1 1664.87 3564.44 514.10 o
5 18 1 8228.05 8489.36 528.93 o
7 18 1 9260.69 9301.29 775.11 o
-6 19 1 3564.49 5441.66 1185.73 o
-4 19 1 3836.23 6459.23 461.37 o
-2 19 1 11249.26 13116.28 920.44 o
0 19 1 1938.09 2465.80 570.13 o
2 19 1 24754.74 25195.05 728.97 o
4 19 1 3713.41 3037.16 1455.30 o
1 1 2 8118.43 1708.40 189.82 o
0 2 2 14079.15 8226.95 1093.46 o
2 2 2 28807.07 17737.84 5046.11 o
-1 3 2 85401.12 80585.61 977.78 o
1 3 2 25964.61 29758.69 990.31 o
3 3 2 40106.07 37872.53 1340.62 o
-2 4 2 7259.52 8226.95 364.49 o
0 4 2 1466.16 1186.39 158.19 o
2 4 2 31789.91 31466.02 712.82 o
4 4 2 6704.55 7414.94 346.03 o
-3 5 2 30257.58 33220.97 732.43 o
-1 5 2 41130.91 48341.75 1514.62 o
1 5 2 11285.48 11036.39 663.39 o
3 5 2 6770.83 10034.96 460.06 o
5 5 2 3622.83 4785.19 397.11 o
-4 6 2 15020.22 22794.83 606.71 o
-2 6 2 88002.95 95387.05 4432.48 o
0 6 2 38469.32 45115.77 2194.82 o
2 6 2 36243.30 43904.66 3247.74 o
4 6 2 19196.82 19781.40 565.18 o
6 6 2 4345.94 2082.86 602.59 o
-5 7 2 10214.46 14602.56 554.97 o
-3 7 2 57869.70 56347.67 953.89 o
-1 7 2 48119.40 47712.72 1630.13 o
1 7 2 21388.94 23317.83 1753.22 o
3 7 2 36499.43 37984.33 895.07 o
5 7 2 4.82 415.32 257.38 o
7 7 2 1285.89 3005.60 346.20 o
-6 8 2 7044.10 4706.10 551.34 o
-4 8 2 8506.09 8595.48 479.00 o
-2 8 2 26699.06 30355.84 1300.25 o
0 8 2 10408.83 11896.85 438.31 o
2 8 2 10288.95 8489.36 423.15 o
4 8 2 25386.74 27239.59 757.97 o
6 8 2 16306.12 20762.15 744.46 o
8 8 2 60854.88 49996.52 1155.25 o
-7 9 2 5873.88 4282.87 413.26 o
-5 9 2 2062.60 1756.19 312.75 o
-3 9 2 287.70 240.24 213.55 o
-1 9 2 3266.38 5961.69 398.92 o
1 9 2 1361.11 2610.39 293.30 o
3 9 2 5209.83 5785.71 392.99 o
5 9 2 1811.66 2437.37 340.10 o
7 9 2 39520.93 35346.59 2482.36 o
9 9 2 6136.42 6367.29 1053.58 o
-8 10 2 1506.40 791.26 452.15 o
-6 10 2 5032.99 6928.85 477.85 o
-4 10 2 29934.55 24202.68 803.78 o
-2 10 2 26851.68 27050.43 1793.92 o
0 10 2 1533.77 1457.36 460.22 o
2 10 2 8227.76 11462.58 1413.62 o
4 10 2 7233.64 8123.15 672.62 o
6 10 2 64.15 106.78 195.75 o
8 10 2 6710.10 6230.61 498.45 o
10 10 2 14238.71 13580.54 735.89 o
-9 11 2 53756.50 61502.45 2562.60 o
-7 11 2 26936.16 28485.22 1647.10 o
-5 11 2 43487.39 38545.80 1127.07 o
-3 11 2 22729.38 20514.74 822.23 o
-1 11 2 10825.84 10034.96 1035.13 o
1 11 2 15386.49 14533.27 692.06 o
3 11 2 4161.95 3843.90 1067.75 o
5 11 2 5276.09 5569.44 471.26 o
7 11 2 11400.21 12854.62 715.95 o
9 11 2 17126.53 19459.76 880.89 o
11 11 2 13340.50 15518.31 858.16 o
-10 12 2 43912.63 44872.22 1702.47 o
-8 12 2 17634.46 19459.76 880.89 o
-6 12 2 1552.94 978.85 395.13 o
-4 12 2 6343.82 8279.11 522.34 o
-2 12 2 6842.33 9692.89 678.22 o
0 12 2 2248.28 2942.99 436.00 o
2 12 2 7474.49 6095.41 672.29 o
4 12 2 22021.34 18510.64 1015.35 o
6 12 2 6509.76 5484.09 510.15 o
8 12 2 1407.77 567.57 465.00 o
10 12 2 7438.44 10208.22 696.02 o
12 12 2 1939.67 2082.86 550.19 o
-11 13 2 6485.44 4170.90 667.34 o
-9 13 2 48429.81 51028.68 1556.15 o
-7 13 2 468.60 1457.36 394.47 o
-5 13 2 3404.86 3879.58 715.13 o
-3 13 2 5715.77 7714.50 605.06 o
-1 13 2 3268.95 5315.36 502.24 o
1 13 2 10373.96 9026.53 599.95 o
3 13 2 32396.12 38545.80 3381.21 o
5 13 2 2227.82 4208.06 484.11 o
7 13 2 5659.19 5108.15 738.53 o
9 13 2 5205.02 5612.36 602.09 o
11 13 2 2445.42 2162.20 1121.14 o
13 13 2 9413.96 7815.67 862.77 o
-12 14 2 9276.94 7765.00 607.04 o
-10 14 2 6143.72 6140.31 719.74 o
-8 14 2 24775.19 22968.51 1131.03 o
-6 14 2 4831.97 4170.90 926.87 o
-4 14 2 384.61 978.85 359.21 o
-2 14 2 5294.43 6598.39 559.58 o
0 14 2 9214.06 10618.27 650.70 o
2 14 2 528.24 337.46 316.37 o
4 14 2 24316.07 32389.18 1859.67 o
6 14 2 23388.84 17967.96 1231.21 o
8 14 2 18901.91 22449.46 1118.17 o
10 14 2 7363.97 9412.36 835.42 o
12 14 2 8183.85 8383.90 473.07 o
14 14 2 16598.05 14741.63 1533.41 o
-13 15 2 1048.12 1186.39 810.70 o
-11 15 2 13644.65 11157.34 545.74 o
-9 15 2 6787.31 5149.26 659.11 o
-7 15 2 12728.11 14189.30 1504.41 o
-5 15 2 975.28 1614.81 461.37 o
-3 15 2 407.30 118.97 304.67 o
-1 15 2 2589.05 2325.32 470.60 o
1 15 2 6769.56 6786.23 1229.56 o
3 15 2 20552.47 20105.68 1058.19 o
5 15 2 46897.39 52728.43 1581.85 o
7 15 2 7487.43 8489.36 740.50 o
9 15 2 417.34 595.25 448.19 o
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