#------------------------------------------------------------------------------
#$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $
#$Revision: 26025 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2202597.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_2202597_Fobs
loop_
_publ_author_name
'Zeller, Matthias'
'Hunter, Allen D.'
_publ_section_title
;
 Tricarbonyl(\h^6^-1,3,5-trimethoxybenzene)chromium(0)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1078
_journal_page_last               m1079
_journal_volume                  59
_journal_year                    2003
_space_group_IT_number           161
_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                   12.6892
_cell_length_b                   12.6892
_cell_length_c                   13.3798
_exptl_crystal_F_000             936.00
_reflns_d_resolution_high        0.7472
_[local]_cod_data_source_file    cv6248Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     'I in R3c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            246.53
_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+y, y, z+1/2'
'x, x-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+y+2/3, y+1/3, z+5/6'
'x+2/3, x-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+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
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
-2 3 -17 36.11 35.32 5.34 o
-1 4 -17 207.93 199.93 7.80 o
-3 5 -17 15.41 15.57 4.70 o
0 1 -16 7329.86 6841.76 190.45 o
-2 2 -16 800.97 742.10 32.08 o
-1 3 -16 1854.49 1761.76 45.12 o
-3 4 -16 1425.01 1373.28 44.92 o
0 4 -16 203.66 207.07 11.18 o
-5 5 -16 2039.81 1942.34 98.59 o
-2 5 -16 1149.18 1096.26 28.53 o
-4 6 -16 2243.06 2106.04 64.48 o
-1 6 -16 219.92 221.45 10.62 o
-3 7 -16 1620.67 1595.46 35.94 o
-1 2 -15 20.84 21.73 3.05 o
-2 4 -15 217.38 189.25 7.80 o
-4 5 -15 156.19 141.23 8.47 o
-1 5 -15 242.50 227.52 8.21 o
-3 6 -15 256.02 236.29 9.33 o
-5 7 -15 107.63 104.20 8.00 o
-2 7 -15 532.01 519.64 19.25 o
-7 8 -15 146.57 126.31 11.34 o
-4 8 -15 884.95 878.58 31.97 o
-1 8 -15 489.07 492.21 16.71 o
-6 9 -15 72.23 61.62 8.44 o
-3 9 -15 350.70 341.24 11.63 o
-1 1 -14 10525.17 10249.93 275.58 o
0 2 -14 5299.57 5154.57 138.76 o
-2 3 -14 1889.21 1763.71 37.99 o
-4 4 -14 1323.33 1178.79 49.12 o
-1 4 -14 1838.59 1625.70 39.86 o
-3 5 -14 1913.56 1855.01 44.00 o
-5 6 -14 2060.54 2224.86 114.75 o
-2 6 -14 1248.13 1155.95 26.90 o
-7 7 -14 813.76 776.35 46.14 o
-4 7 -14 2241.85 2154.58 72.88 o
-1 7 -14 644.37 648.69 21.61 o
-6 8 -14 2370.97 2130.17 68.95 o
-3 8 -14 2201.87 2221.28 52.84 o
0 8 -14 2302.01 2515.27 155.77 o
-8 9 -14 911.53 848.44 38.61 o
-5 9 -14 4136.53 4043.83 89.14 o
-2 9 -14 2165.15 2300.66 68.61 o
-7 10 -14 1736.99 1695.72 66.73 o
-4 10 -14 5220.92 5308.37 110.96 o
-1 3 -13 115.99 100.39 4.54 o
-3 4 -13 221.16 192.74 7.15 o
-2 5 -13 149.22 148.48 6.70 o
-4 6 -13 206.77 187.95 7.43 o
-1 6 -13 41.72 46.11 3.94 o
-6 7 -13 18.08 18.73 4.26 o
-3 7 -13 38.93 33.12 3.72 o
-5 8 -13 29.67 30.63 4.26 o
-2 8 -13 68.83 65.97 4.83 o
-7 9 -13 166.32 154.03 9.78 o
-4 9 -13 186.91 174.85 7.42 o
-1 9 -13 685.95 689.71 21.16 o
-9 10 -13 44.77 43.75 8.07 o
-6 10 -13 738.22 756.95 35.31 o
-3 10 -13 604.13 609.50 16.79 o
-8 11 -13 14.09 9.61 4.13 o
-5 11 -13 93.24 101.85 7.13 o
0 0 -12 4813.03 4696.47 227.66 o
-1 2 -12 2520.72 2377.66 48.59 o
-3 3 -12 9285.56 8873.49 298.87 o
0 3 -12 4731.96 4622.53 165.88 o
-2 4 -12 2818.17 2654.68 57.90 o
-4 5 -12 3030.10 2997.86 77.91 o
-1 5 -12 5079.04 5148.64 102.80 o
-6 6 -12 7264.09 7354.19 391.20 o
-3 6 -12 758.80 762.43 20.32 o
0 6 -12 6918.48 7206.37 202.81 o
-5 7 -12 3633.97 3522.67 78.86 o
-2 7 -12 2343.45 2397.57 49.75 o
-7 8 -12 2797.60 2647.84 122.99 o
-4 8 -12 2949.74 3051.00 69.34 o
-1 8 -12 2210.76 2303.12 50.30 o
-9 9 -12 1869.29 1737.91 91.78 o
-6 9 -12 2648.60 2595.79 58.15 o
-3 9 -12 1088.96 1085.90 26.63 o
0 9 -12 1811.70 1810.55 56.37 o
-8 10 -12 1103.61 1010.11 30.35 o
-5 10 -12 1142.50 1083.71 43.67 o
-2 10 -12 1717.43 1738.57 42.04 o
-10 11 -12 3530.34 3188.61 99.13 o
-7 11 -12 113.14 125.69 6.33 o
-4 11 -12 1097.54 1149.52 35.34 o
-1 11 -12 3117.71 3242.35 70.50 o
-9 12 -12 1372.77 1304.49 49.07 o
-6 12 -12 466.38 488.05 13.99 o
-3 12 -12 1373.31 1471.28 34.03 o
-2 3 -11 121.56 108.17 4.84 o
-1 4 -11 139.07 127.73 4.18 o
-3 5 -11 90.59 83.52 3.97 o
-5 6 -11 852.34 822.69 20.78 o
-2 6 -11 1770.75 1788.20 38.16 o
-4 7 -11 25.32 20.87 3.11 o
-1 7 -11 634.83 619.39 15.72 o
-6 8 -11 747.21 697.21 20.80 o
-3 8 -11 52.34 56.29 4.15 o
-8 9 -11 503.33 448.82 17.64 o
-5 9 -11 1418.22 1418.60 35.92 o
-2 9 -11 1118.02 1190.30 27.31 o
-7 10 -11 75.71 72.07 4.78 o
-4 10 -11 500.18 519.23 14.29 o
-1 10 -11 155.70 154.71 7.25 o
-9 11 -11 899.48 884.44 27.96 o
-6 11 -11 332.17 356.38 11.05 o
-3 11 -11 103.32 102.78 6.01 o
-11 12 -11 233.56 236.84 12.54 o
-8 12 -11 98.78 92.43 6.44 o
-5 12 -11 553.19 608.42 16.59 o
-2 12 -11 249.86 259.44 10.15 o
-7 13 -11 19.01 22.75 4.39 o
-4 13 -11 94.45 100.33 6.59 o
-2 2 -10 4412.69 4174.69 140.77 o
-1 3 -10 6709.78 6720.53 146.56 o
-3 4 -10 4820.74 4483.41 232.11 o
0 4 -10 7284.53 7224.92 333.76 o
-5 5 -10 6650.90 6610.88 217.14 o
-2 5 -10 3643.29 3714.97 125.52 o
-4 6 -10 2339.66 2222.38 105.59 o
-1 6 -10 9837.42 10819.60 208.47 o
-6 7 -10 2236.35 2097.08 51.73 o
-3 7 -10 4707.72 5053.15 100.96 o
0 7 -10 4275.13 4564.69 127.58 o
-8 8 -10 4013.45 3715.11 133.41 o
-5 8 -10 1865.66 1756.88 47.70 o
-2 8 -10 4479.59 4718.39 99.09 o
-7 9 -10 3682.87 3423.93 116.86 o
-4 9 -10 4438.28 4696.31 107.30 o
-1 9 -10 852.33 861.84 20.79 o
-9 10 -10 3254.33 2930.35 83.67 o
-6 10 -10 4848.83 5041.85 152.86 o
-3 10 -10 779.95 778.19 20.02 o
0 10 -10 4056.06 4317.44 121.33 o
-11 11 -10 1846.61 1663.76 85.22 o
-8 11 -10 3057.31 2947.11 85.50 o
-5 11 -10 2696.30 2864.60 77.38 o
-2 11 -10 2682.45 2825.15 56.81 o
-10 12 -10 2092.17 1908.98 66.12 o
-7 12 -10 630.11 672.31 21.51 o
-4 12 -10 1535.27 1647.35 52.88 o
-1 12 -10 2690.33 2892.49 60.26 o
-9 13 -10 1017.32 973.30 27.47 o
-6 13 -10 2494.54 2754.22 63.01 o
-3 13 -10 1153.20 1258.28 30.17 o
-8 14 -10 1075.60 1089.08 38.66 o
-1 2 -9 230.37 226.04 7.09 o
-2 4 -9 101.35 95.79 3.88 o
-4 5 -9 1016.25 1032.52 20.14 o
-1 5 -9 38.44 41.21 3.06 o
-3 6 -9 19.21 25.40 2.48 o
-5 7 -9 490.34 523.50 12.47 o
-2 7 -9 45.62 46.19 3.50 o
-7 8 -9 159.41 154.81 5.67 o
-4 8 -9 948.42 929.63 21.31 o
-1 8 -9 192.36 185.99 6.80 o
-6 9 -9 679.55 699.59 16.62 o
-3 9 -9 907.57 940.97 21.80 o
-8 10 -9 490.60 478.49 13.28 o
-5 10 -9 321.99 305.81 9.49 o
-2 10 -9 1074.66 1161.27 26.48 o
-10 11 -9 165.72 149.40 7.72 o
-7 11 -9 1007.52 995.20 25.20 o
-4 11 -9 1072.47 1135.36 25.96 o
-1 11 -9 823.57 861.16 21.29 o
-9 12 -9 108.16 102.10 5.85 o
-6 12 -9 813.62 820.35 20.25 o
-3 12 -9 205.39 213.92 8.39 o
-11 13 -9 31.75 28.24 5.57 o
-8 13 -9 13.27 10.95 3.26 o
-5 13 -9 95.44 92.56 5.88 o
-2 13 -9 176.04 199.46 9.35 o
-10 14 -9 213.71 168.74 9.19 o
-7 14 -9 499.10 518.15 15.04 o
-4 14 -9 82.66 89.90 6.46 o
-1 1 -8 38488.01 37458.88 1271.93 o
0 2 -8 16814.77 17589.75 464.72 o
-2 3 -8 2286.32 2214.89 65.01 o
-4 4 -8 1711.38 1446.98 69.31 o
-1 4 -8 6528.76 6176.16 206.18 o
-3 5 -8 12491.97 12599.06 262.56 o
0 5 -8 1597.52 1550.92 58.09 o
-5 6 -8 4866.11 4866.95 91.39 o
-2 6 -8 9181.53 9693.46 177.07 o
-7 7 -8 2554.09 2464.01 82.79 o
-4 7 -8 4396.41 4467.84 108.43 o
-1 7 -8 2067.92 2201.96 45.86 o
-6 8 -8 2212.15 2071.22 111.13 o
-3 8 -8 4041.48 4313.10 85.77 o
0 8 -8 2564.41 2684.97 79.08 o
-8 9 -8 5148.83 4731.66 118.39 o
-5 9 -8 4102.46 4256.26 94.84 o
-2 9 -8 5063.10 5641.40 107.92 o
-10 10 -8 1356.73 1268.17 45.59 o
-7 10 -8 6855.64 6527.32 160.55 o
-4 10 -8 6977.50 7507.24 150.42 o
-1 10 -8 737.98 870.11 20.57 o
-9 11 -8 2438.60 2328.63 56.91 o
-6 11 -8 10699.53 11004.08 216.52 o
-3 11 -8 1866.01 2007.41 49.53 o
0 11 -8 654.16 734.00 24.87 o
-11 12 -8 416.69 408.27 15.92 o
-8 12 -8 3491.70 3332.36 74.77 o
-5 12 -8 5136.77 5541.96 109.16 o
-2 12 -8 1463.91 1614.86 34.72 o
-10 13 -8 785.83 696.73 19.70 o
-7 13 -8 1101.14 1071.67 39.27 o
-4 13 -8 2350.28 2580.96 53.11 o
-1 13 -8 2353.59 2563.25 56.17 o
-12 14 -8 1776.26 1376.40 78.09 o
-9 14 -8 1158.66 1092.59 30.52 o
-6 14 -8 1258.20 1327.20 30.28 o
-3 14 -8 933.38 1030.24 24.69 o
-8 15 -8 1058.58 1111.03 34.01 o
-1 3 -7 756.60 801.18 18.52 o
-3 4 -7 244.22 244.85 5.45 o
-2 5 -7 115.13 107.38 4.05 o
-4 6 -7 3582.42 3621.19 71.30 o
-1 6 -7 2159.98 2318.22 47.19 o
-6 7 -7 1617.87 1545.54 32.42 o
-3 7 -7 121.98 124.37 4.74 o
-5 8 -7 232.11 220.81 6.16 o
-2 8 -7 1385.58 1463.13 31.28 o
-7 9 -7 1979.59 1899.89 39.41 o
-4 9 -7 1488.12 1599.11 33.85 o
-1 9 -7 163.88 171.41 7.60 o
-9 10 -7 1029.63 910.29 23.44 o
-6 10 -7 1461.80 1461.25 37.22 o
-3 10 -7 164.08 169.00 6.57 o
-8 11 -7 260.16 244.70 7.98 o
-5 11 -7 745.90 749.09 19.19 o
-2 11 -7 774.56 843.16 20.06 o
-10 12 -7 681.34 644.63 19.23 o
-7 12 -7 443.24 439.19 12.39 o
-4 12 -7 55.17 59.83 4.59 o
-1 12 -7 96.60 110.31 6.04 o
-12 13 -7 197.93 203.35 18.33 o
-9 13 -7 333.42 326.21 12.73 o
-6 13 -7 66.24 65.79 4.85 o
-3 13 -7 302.86 318.40 10.55 o
-11 14 -7 127.59 82.68 14.45 o
-8 14 -7 27.40 32.59 4.19 o
-5 14 -7 368.67 398.23 12.32 o
-2 14 -7 223.99 235.48 9.27 o
-10 15 -7 173.13 155.82 17.41 o
-7 15 -7 169.02 165.16 8.48 o
-4 15 -7 86.45 88.71 6.37 o
-1 2 -6 7216.31 7406.04 232.77 o
-3 3 -6 6229.51 5709.84 158.59 o
-2 4 -6 13674.14 14179.32 293.23 o
-4 5 -6 6200.55 6018.99 120.09 o
-1 5 -6 16222.24 18188.07 431.97 o
-6 6 -6 5580.99 5565.47 155.97 o
-3 6 -6 9127.58 9857.05 179.80 o
0 6 -6 7207.48 7932.37 282.87 o
-5 7 -6 11580.00 11603.30 229.86 o
-2 7 -6 2605.23 2551.83 51.56 o
-7 8 -6 3244.73 3135.21 67.99 o
-4 8 -6 2425.72 2331.66 46.78 o
-1 8 -6 4937.26 5508.50 108.22 o
-9 9 -6 4089.35 3932.24 112.96 o
-6 9 -6 3358.12 3354.79 80.58 o
-3 9 -6 4118.93 4471.13 92.38 o
0 9 -6 5735.93 6526.85 179.54 o
-8 10 -6 1956.85 1805.28 47.73 o
-5 10 -6 11623.54 12019.60 277.39 o
-2 10 -6 4325.04 4862.00 98.00 o
-10 11 -6 4171.22 3792.33 86.46 o
-7 11 -6 3410.81 3238.97 68.90 o
-4 11 -6 5362.39 5695.33 120.63 o
-1 11 -6 1129.57 1202.61 31.96 o
-12 12 -6 3328.77 3350.18 155.87 o
-9 12 -6 2664.11 2430.43 71.91 o
-6 12 -6 3607.21 3586.94 117.73 o
-3 12 -6 2964.99 3166.31 65.55 o
0 12 -6 2435.69 2899.69 83.60 o
-11 13 -6 1334.34 1230.50 46.74 o
-8 13 -6 4503.16 4126.21 145.81 o
-5 13 -6 528.58 549.05 14.81 o
-2 13 -6 2236.11 2506.50 53.24 o
-13 14 -6 813.15 782.78 47.16 o
-10 14 -6 1396.58 1484.22 175.63 o
-7 14 -6 3091.50 3158.23 146.16 o
-4 14 -6 2641.61 2831.40 59.37 o
-1 14 -6 1860.69 1962.68 44.96 o
-12 15 -6 447.18 462.83 31.57 o
-9 15 -6 1395.72 1455.90 152.72 o
-6 15 -6 2189.38 2331.22 64.42 o
-3 15 -6 1311.34 1330.43 37.77 o
-8 16 -6 1445.77 1652.56 91.65 o
-2 3 -5 2597.99 2758.41 59.29 o
-1 4 -5 19.24 13.49 1.82 o
-3 5 -5 900.21 903.39 17.79 o
-5 6 -5 2733.78 2684.26 74.91 o
-2 6 -5 1663.11 1690.73 40.07 o
-4 7 -5 1319.04 1375.22 26.32 o
-1 7 -5 738.78 778.81 17.64 o
-6 8 -5 213.42 209.08 5.01 o
-3 8 -5 267.00 276.29 8.46 o
-8 9 -5 628.76 616.95 12.20 o
-5 9 -5 268.13 274.65 9.65 o
-2 9 -5 17.44 15.72 2.47 o
-7 10 -5 2242.23 2255.90 45.61 o
-4 10 -5 5093.10 5558.15 132.99 o
-1 10 -5 1129.26 1138.13 25.36 o
-9 11 -5 73.08 64.78 3.43 o
-6 11 -5 1044.24 1004.51 33.50 o
-3 11 -5 220.30 238.46 7.79 o
-11 12 -5 122.40 116.88 6.63 o
-8 12 -5 134.95 119.88 5.65 o
-5 12 -5 123.02 123.86 6.20 o
-2 12 -5 481.91 497.96 13.49 o
-10 13 -5 138.74 154.35 10.43 o
-7 13 -5 1309.29 1298.94 49.63 o
-4 13 -5 697.08 724.94 18.09 o
-1 13 -5 103.97 99.09 5.74 o
-12 14 -5 131.29 122.33 10.43 o
-9 14 -5 192.03 202.21 24.09 o
-6 14 -5 423.88 391.97 15.85 o
-3 14 -5 397.00 390.84 12.09 o
-11 15 -5 416.40 451.94 58.74 o
-8 15 -5 107.23 108.61 8.29 o
-5 15 -5 232.20 224.89 9.62 o
-2 15 -5 432.81 450.99 54.42 o
-10 16 -5 390.99 403.31 49.61 o
-7 16 -5 720.96 726.45 39.21 o
0 1 -4 32087.85 35528.70 1123.37 o
-2 2 -4 60778.03 61003.69 1651.61 o
-1 3 -4 24952.14 26195.58 502.81 o
-3 4 -4 27543.50 26962.05 516.19 o
0 4 -4 27480.90 29576.48 843.31 o
-5 5 -4 53827.38 51212.43 1747.67 o
-2 5 -4 2284.17 2078.90 42.12 o
-4 6 -4 6956.76 6940.30 177.98 o
-1 6 -4 14296.06 16079.99 380.75 o
-6 7 -4 17776.51 18029.79 326.35 o
-3 7 -4 4198.77 4399.38 90.85 o
0 7 -4 14168.83 14498.26 342.76 o
-8 8 -4 1904.15 1736.53 42.09 o
-5 8 -4 10348.93 10190.64 194.95 o
-2 8 -4 5046.32 5104.67 145.86 o
-7 9 -4 4630.77 4351.85 101.14 o
-4 9 -4 2810.99 2904.95 84.10 o
-1 9 -4 3697.75 3706.10 85.50 o
-9 10 -4 4032.36 3642.64 59.36 o
-6 10 -4 224.85 203.05 6.69 o
-3 10 -4 2691.92 2767.96 72.06 o
0 10 -4 11601.54 12166.52 416.37 o
-11 11 -4 8933.17 8274.58 227.59 o
-8 11 -4 1360.49 1296.86 50.92 o
-5 11 -4 1742.20 1545.85 66.64 o
-2 11 -4 8013.23 8435.76 162.85 o
-10 12 -4 6926.16 6595.00 179.71 o
-7 12 -4 1156.01 1153.08 40.22 o
-4 12 -4 1600.76 1629.37 46.11 o
-1 12 -4 4395.63 4536.86 93.10 o
-12 13 -4 1049.16 968.97 27.33 o
-9 13 -4 3154.29 2911.35 83.46 o
-6 13 -4 3021.24 2979.09 108.33 o
-3 13 -4 2759.09 2863.95 101.71 o
0 13 -4 211.76 210.76 11.18 o
-14 14 -4 875.59 826.57 47.80 o
-11 14 -4 3792.57 3743.93 104.64 o
-8 14 -4 4127.42 4156.28 148.18 o
-5 14 -4 3180.07 3134.73 199.09 o
-2 14 -4 2475.61 2576.54 54.18 o
-13 15 -4 1164.58 1170.02 47.36 o
-10 15 -4 2731.54 2754.77 100.24 o
-7 15 -4 2800.74 2803.64 86.45 o
-4 15 -4 1998.20 2092.23 57.80 o
-9 16 -4 3127.90 3302.68 279.28 o
-6 16 -4 1790.22 1767.33 58.41 o
-1 2 -3 1926.75 1958.33 55.30 o
-2 4 -3 3363.47 3748.77 69.76 o
-4 5 -3 3063.36 3285.52 78.78 o
-1 5 -3 2339.61 2673.23 66.07 o
-3 6 -3 2344.74 2510.10 50.10 o
-5 7 -3 3443.56 3646.75 69.54 o
-2 7 -3 1256.08 1281.99 51.06 o
-7 8 -3 3540.46 3631.86 54.57 o
-4 8 -3 5326.19 5550.89 135.97 o
-1 8 -3 600.61 609.55 15.73 o
-6 9 -3 316.19 317.41 10.25 o
-3 9 -3 105.24 107.27 4.07 o
-8 10 -3 1606.13 1524.66 26.77 o
-5 10 -3 444.99 418.32 11.93 o
-2 10 -3 377.89 352.62 9.57 o
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