#------------------------------------------------------------------------------
#$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $
#$Revision: 26025 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2205573.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_2205573_Fobs
loop_
_publ_author_name
'Labat, Ga\"el'
'Boskovic, Colette'
'G\"udel, Hans U.'
_publ_section_title
;
 Hexakis(\m~4~-2-amino-2-methylpropane-1,3-diolato)hexachloroheptairon(II,III)
 acetonitrile disolvate monohydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m611
_journal_page_last               m613
_journal_volume                  61
_journal_year                    2005
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   12.4150
_cell_length_b                   12.4150
_cell_length_c                   28.0300
_exptl_crystal_F_000             2022.00
_reflns_d_resolution_high        0.8124
_[local]_cod_data_source_file    om6230Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' CB5R-3  IPDS1  -120DEGC'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            747.49
_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'
'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'
'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'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-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'
'-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'
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 58363.70 39974.77 2364.36 o
0 3 0 219307.47 194953.84 9689.33 o
-2 4 0 2016.42 3272.37 562.27 o
-4 5 0 11360.85 9300.78 589.45 o
-1 5 0 17376.54 16630.79 749.22 o
-3 6 0 299.03 866.06 473.08 o
0 6 0 5380.08 4358.83 521.27 o
-5 7 0 20449.08 21640.67 966.24 o
-2 7 0 18605.92 17323.94 761.80 o
-7 8 0 8774.00 8179.45 578.05 o
-4 8 0 121304.60 124906.49 6565.96 o
-1 8 0 31056.14 31985.99 2033.25 o
-6 9 0 892.02 364.34 599.33 o
-3 9 0 8841.40 8937.28 655.30 o
0 9 0 0.33 109.84 767.34 o
-8 10 0 2591.23 2311.93 714.01 o
-5 10 0 266.90 -244.94 896.29 o
-2 10 0 3136.45 3099.56 1026.71 o
-10 11 0 2158.59 2864.77 1012.00 o
-7 11 0 3078.92 2074.25 724.92 o
-4 11 0 9801.18 8848.72 974.49 o
-1 11 0 1309.20 2524.37 802.43 o
-9 12 0 9165.55 10588.52 976.21 o
-6 12 0 1947.82 3100.88 1151.82 o
-3 12 0 177.84 -117.58 1020.24 o
0 12 0 6536.79 4501.90 1242.20 o
-11 13 0 45.19 251.10 1348.70 o
-8 13 0 99.49 14.58 1058.12 o
-5 13 0 3108.57 2687.00 837.66 o
-2 13 0 5613.28 7234.47 1349.56 o
-10 14 0 1823.34 2875.98 1494.80 o
-7 14 0 143.99 127.25 1205.20 o
-4 14 0 351.04 723.14 1332.28 o
-9 15 0 10277.75 17893.98 1636.89 o
-6 15 0 2942.40 5773.98 1258.46 o
-1 1 1 112423.34 71800.02 6835.44 o
-3 2 1 642.31 50.82 709.16 o
0 2 1 3920.84 5607.00 552.84 o
-5 3 1 9966.20 7857.87 581.01 o
-2 3 1 29719.42 27862.79 1003.71 o
1 3 1 5948.48 5782.74 566.88 o
-7 4 1 523.21 1101.99 473.31 o
-4 4 1 5101.36 5309.52 528.84 o
-1 4 1 80169.54 63142.54 5088.45 o
2 4 1 77.05 74.75 515.11 o
-9 5 1 37.75 47.57 776.15 o
-6 5 1 348.37 50.32 540.75 o
-3 5 1 1607.39 1906.43 464.85 o
0 5 1 23095.23 16221.31 734.51 o
3 5 1 145960.78 118652.89 8843.15 o
-11 6 1 1742.29 1539.52 841.05 o
-8 6 1 831.12 842.58 584.28 o
-5 6 1 11588.40 10270.10 530.81 o
-2 6 1 25187.15 22095.97 778.32 o
1 6 1 41911.51 34012.12 2084.64 o
4 6 1 5294.45 5342.75 840.01 o
-13 7 1 398.08 1491.89 1041.15 o
-10 7 1 14.22 -34.05 990.83 o
-7 7 1 16696.56 12719.94 640.30 o
-4 7 1 115159.72 92293.52 4280.49 o
-1 7 1 11325.54 7922.54 695.07 o
2 7 1 14891.44 13424.40 683.53 o
5 7 1 15.01 -993.75 1144.83 o
-15 8 1 2388.22 2288.77 1286.66 o
-12 8 1 9449.36 9251.48 1146.42 o
-9 8 1 5260.96 5052.87 905.57 o
-6 8 1 1769.48 1579.68 529.58 o
-3 8 1 493.67 473.07 695.92 o
0 8 1 28837.18 23553.71 2145.73 o
3 8 1 25259.20 25701.34 1391.50 o
6 8 1 23.14 214.40 1192.37 o
-14 9 1 2010.77 3615.45 1421.35 o
-11 9 1 8105.28 6485.39 915.55 o
-8 9 1 449.88 216.13 805.77 o
-5 9 1 7185.93 6376.28 685.42 o
-2 9 1 292.22 -103.80 787.00 o
1 9 1 218.05 -333.72 779.25 o
4 9 1 228.53 325.35 1301.34 o
-13 10 1 154.08 -323.39 1264.64 o
-10 10 1 1272.15 533.38 853.30 o
-7 10 1 1602.33 1274.44 740.69 o
-4 10 1 1162.58 908.83 902.05 o
-1 10 1 2022.03 917.40 763.65 o
2 10 1 713.54 19.87 1006.61 o
-12 11 1 19209.32 25255.41 2396.66 o
-9 11 1 1355.93 1659.58 873.31 o
-6 11 1 11551.69 14553.83 940.51 o
-3 11 1 62.13 -30.07 907.94 o
0 11 1 3892.98 3110.14 926.89 o
3 11 1 31.74 784.40 1559.82 o
-14 12 1 703.98 -902.57 1498.06 o
-11 12 1 30.30 307.19 1435.48 o
-8 12 1 9162.04 8398.66 1027.08 o
-5 12 1 19058.65 21949.64 1435.60 o
-2 12 1 5313.42 5441.64 841.53 o
1 12 1 1054.49 1992.92 1291.71 o
-13 13 1 17.01 -934.93 1797.66 o
-10 13 1 20.81 -28.70 1182.55 o
-7 13 1 57.43 171.44 1164.23 o
-4 13 1 504.18 -386.70 1189.16 o
-1 13 1 1243.79 2075.10 1449.97 o
-12 14 1 535.36 332.67 1761.13 o
-9 14 1 949.36 1816.81 1437.06 o
-6 14 1 631.64 773.34 1062.41 o
-3 14 1 416.34 645.42 1217.80 o
-8 15 1 8103.92 6829.98 1385.02 o
-5 15 1 3808.01 1047.14 3317.81 o
0 1 2 77923.63 70217.16 4562.36 o
-2 2 2 29708.55 18725.10 1507.57 o
1 2 2 676.65 171.42 634.87 o
-4 3 2 4651.21 2966.94 717.90 o
-1 3 2 59466.15 52451.94 1486.34 o
2 3 2 2865.27 1664.20 485.49 o
-6 4 2 8.75 -124.08 551.20 o
-3 4 2 15107.33 15834.57 843.04 o
0 4 2 174866.20 124858.58 2400.10 o
3 4 2 60959.70 47529.42 1868.32 o
-8 5 2 177.47 416.90 587.15 o
-5 5 2 692.27 889.84 440.02 o
-2 5 2 284.53 117.97 448.54 o
1 5 2 31745.68 23663.04 1402.46 o
4 5 2 7866.13 6911.54 684.34 o
-10 6 2 93.77 303.44 737.67 o
-7 6 2 271.41 77.12 685.92 o
-4 6 2 24989.97 22225.76 884.58 o
-1 6 2 11524.82 10471.86 640.26 o
2 6 2 19.46 -122.95 561.27 o
5 6 2 402.72 595.18 898.55 o
-12 7 2 8533.77 8839.59 1042.42 o
-9 7 2 680.74 -33.02 549.73 o
-6 7 2 501.69 235.37 515.40 o
-3 7 2 18371.57 19397.06 905.21 o
0 7 2 13840.97 11903.99 917.30 o
3 7 2 1.91 4.81 739.02 o
6 7 2 0.85 299.91 1136.75 o
-14 8 2 943.27 506.47 1107.90 o
-11 8 2 212.01 98.82 894.60 o
-8 8 2 28087.79 20911.88 1679.32 o
-5 8 2 88654.01 84273.34 5191.78 o
-2 8 2 3.33 31.80 630.83 o
1 8 2 3114.03 3158.61 717.87 o
4 8 2 3532.44 2815.11 835.53 o
7 8 2 4599.12 2946.57 1353.70 o
-13 9 2 6.07 542.10 1057.40 o
-10 9 2 2857.64 1655.01 675.58 o
-7 9 2 11889.75 9842.86 592.26 o
-4 9 2 82.68 121.70 633.99 o
-1 9 2 4117.07 3978.07 919.48 o
2 9 2 11165.37 9903.40 963.31 o
5 9 2 387.75 938.03 1110.40 o
-12 10 2 4069.53 4187.70 1043.26 o
-9 10 2 19.25 -293.19 771.39 o
-6 10 2 7258.11 8098.50 848.98 o
-3 10 2 5.69 1067.58 809.42 o
0 10 2 230.64 633.79 928.65 o
3 10 2 35.17 -577.93 1167.08 o
-14 11 2 614.04 -617.23 1553.96 o
-11 11 2 2760.37 2310.43 924.97 o
-8 11 2 11688.29 11111.43 869.47 o
-5 11 2 1448.11 949.34 783.10 o
-2 11 2 615.04 -19.92 1005.99 o
1 11 2 598.51 736.21 1116.37 o
-13 12 2 4429.98 6173.93 1471.35 o
-10 12 2 100.15 765.74 1060.11 o
-7 12 2 953.00 668.98 916.57 o
-4 12 2 12844.56 14019.19 2000.16 o
-1 12 2 19356.36 25242.63 2484.32 o
2 12 2 2109.71 1883.11 1367.71 o
-12 13 2 64.41 344.68 1742.90 o
-9 13 2 159.39 614.44 1153.13 o
-6 13 2 95.85 -263.13 1063.18 o
-3 13 2 1918.76 4247.51 1005.02 o
0 13 2 1.42 -91.57 1244.75 o
-11 14 2 10.50 -638.73 1766.67 o
-8 14 2 4.26 485.86 1143.75 o
-5 14 2 71.47 417.48 1134.52 o
-2 14 2 131.92 905.59 1298.51 o
-7 15 2 1966.19 1487.80 1373.31 o
0 0 3 558739.00 546373.94 23462.19 o
1 1 3 7197.41 8741.81 540.05 o
-1 2 3 24841.33 25621.27 1679.31 o
2 2 3 231.81 27.02 431.62 o
-3 3 3 2244.08 2971.04 484.57 o
0 3 3 63109.89 51890.78 3397.06 o
3 3 3 103.47 -73.72 498.02 o
-5 4 3 381.92 701.71 463.90 o
-2 4 3 2689.90 2101.08 462.84 o
1 4 3 5559.97 3807.85 495.20 o
4 4 3 88338.09 86037.45 8314.24 o
-7 5 3 522.15 597.53 544.17 o
-4 5 3 1236.73 1712.25 523.27 o
-1 5 3 43899.02 32163.60 2086.32 o
2 5 3 177.29 299.81 641.86 o
5 5 3 271.15 240.39 813.03 o
-9 6 3 17827.47 18378.88 1434.52 o
-6 6 3 7211.93 6720.73 538.61 o
-3 6 3 15376.95 14393.90 1265.15 o
0 6 3 6510.70 5975.21 529.38 o
3 6 3 123.42 -112.93 529.46 o
6 6 3 10.21 259.19 1106.71 o
-11 7 3 10796.18 10549.60 1158.98 o
-8 7 3 54775.85 47818.21 3245.64 o
-5 7 3 14431.66 13792.21 806.36 o
-2 7 3 534.31 41.64 621.59 o
1 7 3 2078.12 1874.94 640.27 o
4 7 3 3551.76 1784.17 764.05 o
7 7 3 127.24 632.35 1177.73 o
-13 8 3 602.58 270.73 1029.65 o
-10 8 3 507.65 538.48 689.13 o
-7 8 3 881.22 545.69 564.44 o
-4 8 3 58960.02 68049.62 4187.91 o
-1 8 3 5019.25 4872.85 637.14 o
2 8 3 238.27 145.44 665.72 o
5 8 3 204.41 -71.89 1005.41 o
-15 9 3 363.98 1611.78 1398.96 o
-12 9 3 699.92 990.85 889.28 o
-9 9 3 392.15 781.94 813.57 o
-6 9 3 510.12 423.70 601.58 o
-3 9 3 583.11 410.58 596.39 o
0 9 3 229.28 357.59 805.15 o
3 9 3 8982.85 12486.81 825.85 o
6 9 3 2823.67 5410.39 1355.55 o
-14 10 3 222.12 167.26 1313.69 o
-11 10 3 990.48 1713.48 1021.98 o
-8 10 3 375.65 365.54 776.13 o
-5 10 3 3959.54 5541.77 749.63 o
-2 10 3 74.38 97.37 715.03 o
1 10 3 8.39 622.26 862.62 o
4 10 3 3387.83 5148.96 1196.36 o
-13 11 3 5265.72 4730.19 1150.66 o
-10 11 3 198.22 395.05 1052.23 o
-7 11 3 157.68 488.14 810.96 o
-4 11 3 4862.26 5255.88 807.18 o
-1 11 3 164.56 198.96 886.75 o
2 11 3 4.86 -16.02 1019.18 o
-12 12 3 4567.85 2625.21 1492.24 o
-9 12 3 4487.50 4349.69 949.58 o
-6 12 3 5221.34 5342.04 937.38 o
-3 12 3 1377.02 245.09 977.32 o
0 12 3 5112.86 4636.94 1151.14 o
-11 13 3 1013.48 287.79 1418.51 o
-8 13 3 849.93 1911.03 1226.25 o
-5 13 3 332.72 513.94 1096.21 o
-2 13 3 1102.32 1228.07 1076.82 o
-10 14 3 72.17 50.52 1601.36 o
-7 14 3 472.79 806.01 1202.95 o
-4 14 3 874.79 695.57 1344.14 o
-9 15 3 8334.97 11561.98 2066.03 o
-6 15 3 895.03 460.66 1419.79 o
-1 1 4 57551.13 61338.52 2144.83 o
-3 2 4 22948.67 25374.76 1713.78 o
0 2 4 139.38 560.25 378.42 o
-5 3 4 13556.08 15299.76 888.41 o
-2 3 4 1084.15 1594.04 471.03 o
1 3 4 3715.69 3074.26 485.56 o
-7 4 4 103.46 382.43 473.69 o
-4 4 4 4679.98 12742.21 998.37 o
-1 4 4 240550.44 229809.77 12820.03 o
2 4 4 7981.63 8200.71 711.97 o
-9 5 4 2813.12 3436.14 565.33 o
-6 5 4 549.96 311.86 410.90 o
-3 5 4 6389.65 5451.27 441.04 o
0 5 4 26294.01 25818.61 1444.51 o
3 5 4 75565.89 76129.61 6306.96 o
-11 6 4 2551.14 2655.28 773.86 o
-8 6 4 3254.20 3208.64 590.69 o
-5 6 4 6758.15 5348.24 510.47 o
-2 6 4 7369.55 7436.83 496.62 o
1 6 4 13515.05 12696.01 927.52 o
4 6 4 16.49 157.31 667.80 o
-13 7 4 1490.48 2285.46 1055.01 o
-10 7 4 53.94 233.54 729.44 o
-7 7 4 20629.38 18083.77 1340.00 o
-4 7 4 65411.43 57719.27 3159.66 o
-1 7 4 11342.57 11665.72 884.95 o
2 7 4 1189.47 1329.67 607.41 o
5 7 4 7.48 326.04 872.47 o
-15 8 4 415.08 -893.84 1679.49 o
-12 8 4 6735.58 7069.57 958.58 o
-9 8 4 17025.37 16957.46 887.07 o
-6 8 4 336.91 131.66 542.20 o
-3 8 4 266.96 495.33 583.85 o
0 8 4 17723.57 20766.96 1731.29 o
3 8 4 21467.31 24177.94 2149.91 o
6 8 4 390.90 975.97 1175.87 o
-14 9 4 2049.29 3231.14 1156.06 o
-11 9 4 6004.76 6173.44 951.47 o
-8 9 4 1580.99 1115.01 800.91 o
-5 9 4 24979.60 23663.60 1296.18 o
-2 9 4 2209.43 2129.50 542.81 o
1 9 4 18.98 129.54 760.09 o
4 9 4 3064.25 2557.78 1170.86 o
-13 10 4 1954.77 2816.82 1140.25 o
-10 10 4 779.86 114.48 850.26 o
-7 10 4 515.77 511.45 763.40 o
-4 10 4 14.41 156.54 815.68 o
-1 10 4 432.01 291.10 829.16 o
2 10 4 212.58 -525.44 914.87 o
-12 11 4 16587.24 22301.35 1419.33 o
-9 11 4 292.17 1327.02 934.03 o
-6 11 4 3832.29 4287.48 844.03 o
-3 11 4 3235.50 2189.15 931.30 o
0 11 4 4926.80 4828.43 1070.08 o
3 11 4 562.49 797.19 1263.48 o
-11 12 4 160.29 1202.19 1436.08 o
-8 12 4 13514.59 13266.30 1099.58 o
-5 12 4 31035.09 38978.12 3187.55 o
-2 12 4 3909.78 4652.62 934.24 o
1 12 4 548.47 648.93 1561.86 o
-13 13 4 374.20 983.38 2023.61 o
-10 13 4 63.34 -88.38 1442.09 o
-7 13 4 989.96 652.69 1116.60 o
-4 13 4 888.97 2141.18 1403.39 o
-1 13 4 2482.72 2472.30 1287.17 o
-12 14 4 914.63 -75.15 2881.85 o
-9 14 4 35.96 598.85 1414.61 o
-6 14 4 39.10 737.78 1131.78 o
-3 14 4 83.24 1116.11 1352.02 o
-8 15 4 7403.12 8024.85 2044.58 o
0 1 5 24890.14 24950.99 717.08 o
-2 2 5 87.15 422.86 575.10 o
1 2 5 4454.42 3530.80 503.41 o
-4 3 5 776.64 1523.11 422.21 o
-1 3 5 7625.09 8520.68 582.73 o
2 3 5 1140.48 1391.37 502.59 o
-6 4 5 782.23 722.37 433.48 o
-3 4 5 43671.13 48106.89 3429.71 o
0 4 5 352379.69 290721.66 18145.83 o
3 4 5 22079.86 20375.25 1935.74 o
-8 5 5 6950.12 8339.40 701.39 o
-5 5 5 5577.90 5876.12 512.00 o
-2 5 5 3684.32 4031.32 439.42 o
1 5 5 25489.57 25516.68 1401.89 o
4 5 5 5176.54 3854.46 578.49 o
-10 6 5 2358.34 2065.19 811.94 o
-7 6 5 2123.93 1671.23 520.51 o
-4 6 5 14007.71 14188.39 651.11 o
-1 6 5 3812.69 2574.48 510.18 o
2 6 5 8034.83 8073.21 670.06 o
5 6 5 3088.71 3583.52 820.85 o
-12 7 5 3838.66 3599.39 1000.18 o
-9 7 5 5770.60 3340.36 604.90 o
-6 7 5 10021.53 10373.28 661.86 o
-3 7 5 27404.90 26456.41 1869.77 o
0 7 5 11921.41 12681.95 833.78 o
3 7 5 1016.31 667.79 642.18 o
6 7 5 126.84 143.23 1119.08 o
-14 8 5 1583.68 607.33 1387.97 o
-11 8 5 682.28 520.82 809.58 o
-8 8 5 40596.79 37403.54 3032.25 o
-5 8 5 31408.03 30106.65 1676.41 o
-2 8 5 3.18 -185.00 511.23 o
1 8 5 110.43 141.20 737.62 o
4 8 5 4999.86 3161.29 898.64 o
7 8 5 2739.45 3835.52 1315.83 o
-13 9 5 204.00 240.41 1074.34 o
-10 9 5 899.49 565.80 744.38 o
-7 9 5 4570.07 3363.94 622.37 o
-4 9 5 140.29 -13.75 587.41 o
-1 9 5 5068.95 4055.16 647.40 o
2 9 5 11587.13 11672.01 1004.50 o
5 9 5 48.56 -1131.33 1274.96 o
-12 10 5 877.86 308.83 947.56 o
-9 10 5 311.25 1269.55 759.93 o
-6 10 5 218.70 509.50 872.92 o
-3 10 5 147.52 163.88 819.20 o
0 10 5 5063.99 4312.17 943.84 o
3 10 5 38.14 323.51 1148.59 o
-14 11 5 157.26 600.29 1900.63 o
-11 11 5 2262.46 1664.21 1183.63 o
-8 11 5 5554.20 4041.36 889.36 o
-5 11 5 4634.21 3862.26 749.96 o
-2 11 5 3008.84 5080.26 890.82 o
1 11 5 17.26 -196.44 961.59 o
-13 12 5 7744.07 10809.23 1984.34 o
-10 12 5 942.07 1198.72 1067.13 o
-7 12 5 1349.37 1108.96 893.82 o
-4 12 5 10851.50 9058.02 1004.67 o
-1 12 5 13544.15 13204.80 1900.07 o
-12 13 5 257.83 1671.61 1980.91 o
-9 13 5 185.47 517.16 1232.17 o
-6 13 5 72.02 352.10 1156.57 o
-3 13 5 4534.00 6061.98 1222.70 o
0 13 5 2.64 -958.76 1630.53 o
-11 14 5 152.28 -967.27 1602.90 o
-8 14 5 152.39 -104.02 1348.76 o
-5 14 5 268.73 -163.36 1349.16 o
-7 15 5 276.11 -944.28 1670.19 o
0 0 6 6686.79 6325.18 971.66 o
1 1 6 34378.71 38422.95 1510.46 o
-1 2 6 46548.90 54751.38 1927.50 o
2 2 6 4433.81 4502.36 487.17 o
-3 3 6 10722.37 12803.73 813.38 o
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