#------------------------------------------------------------------------------
#$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $
#$Revision: 66590 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/84/2018425.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_2018425_Fobs
loop_
_publ_author_name
'Gago, Sandra'
'Gomes, Ana C.'
'Cunha-Silva, Lu\'is'
'Pillinger, Martyn'
'Gon\,calves, Isabel S.'
'Almeida Paz, Filipe A.'
_publ_section_title
;
 A novel dinuclear Mo^VI^ complex with
 tris(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)methane
;
_journal_coeditor_code           SK3427
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m73
_journal_page_last               m75
_journal_volume                  68
_journal_year                    2012
_space_group_IT_number           57
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   8.6346
_cell_length_b                   21.6152
_cell_length_c                   13.6021
_exptl_crystal_F_000             1360.00
_reflns_d_resolution_high        0.7301
_[local]_cod_data_source_file    sk3427Isup3.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     'I  in Pbcm'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            503.16
_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, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, z'
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 0 569.79 405.88 27.10 o
3 0 0 60584.65 62829.63 2213.89 o
4 0 0 46921.48 47681.57 1681.38 o
5 0 0 99.80 56.00 18.94 o
6 0 0 349.20 295.47 28.90 o
7 0 0 22075.90 21027.85 572.23 o
8 0 0 682.95 782.88 49.11 o
9 0 0 804.51 753.31 103.96 o
10 0 0 6143.27 6006.21 233.63 o
11 0 0 14697.26 14781.78 525.94 o
2 1 0 9009.07 10050.65 280.02 o
3 1 0 1293.68 1280.09 38.44 o
4 1 0 258.48 98.84 10.34 o
5 1 0 12637.01 13527.33 280.84 o
6 1 0 1855.48 1914.73 49.19 o
7 1 0 4450.04 3970.74 82.76 o
8 1 0 267.93 269.87 25.86 o
9 1 0 1103.02 1004.56 46.76 o
10 1 0 1393.92 1284.76 56.79 o
11 1 0 98.13 56.69 37.07 o
2 2 0 607.54 743.80 17.01 o
3 2 0 1367.23 1740.90 55.35 o
4 2 0 15149.67 17192.32 423.33 o
5 2 0 1143.84 1157.87 32.57 o
6 2 0 5700.23 6126.54 128.09 o
7 2 0 3242.76 3076.76 85.94 o
8 2 0 985.04 999.20 42.34 o
9 2 0 131.11 34.20 25.86 o
10 2 0 1505.36 1453.67 64.35 o
11 2 0 1974.66 1937.69 88.69 o
1 3 0 22.05 23.18 5.64 o
2 3 0 742.76 986.98 19.99 o
3 3 0 17906.02 23908.85 345.52 o
4 3 0 13322.23 15884.42 358.37 o
5 3 0 2330.45 2873.32 74.57 o
6 3 0 4481.39 5091.69 115.89 o
7 3 0 539.32 510.76 32.28 o
8 3 0 4763.90 4543.28 140.13 o
9 3 0 0.44 -22.19 22.19 o
10 3 0 1.07 -27.80 27.80 o
11 3 0 148.49 38.20 33.52 o
0 4 0 1833.69 753.73 70.11 o
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2 4 0 1554.10 1674.39 33.29 o
3 4 0 13440.77 17712.60 297.35 o
4 4 0 2454.24 3003.82 69.61 o
5 4 0 17188.78 21837.37 570.45 o
6 4 0 5863.41 6675.70 183.86 o
7 4 0 6.28 -16.49 19.87 o
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9 4 0 1867.68 1895.45 86.79 o
10 4 0 0.24 6.63 30.95 o
11 4 0 345.53 245.97 43.35 o
1 5 0 23357.01 21578.02 330.71 o
2 5 0 34948.68 44076.48 782.64 o
3 5 0 23290.47 30800.39 545.33 o
4 5 0 44.26 37.97 9.06 o
5 5 0 1722.58 2112.38 59.67 o
6 5 0 659.69 860.73 36.08 o
7 5 0 30.47 -0.98 21.76 o
8 5 0 405.14 397.84 42.97 o
9 5 0 4528.20 4973.43 185.14 o
10 5 0 7188.02 7773.07 248.20 o
11 5 0 32.10 -32.64 44.64 o
1 6 0 37969.20 35799.70 483.05 o
2 6 0 3058.80 3452.64 104.64 o
3 6 0 16248.08 21240.46 366.21 o
4 6 0 2862.48 3536.41 67.73 o
5 6 0 1005.00 1231.83 37.73 o
6 6 0 505.34 584.13 31.41 o
7 6 0 407.64 394.18 34.69 o
8 6 0 6639.51 7823.93 265.47 o
9 6 0 575.50 605.83 52.39 o
10 6 0 792.29 720.87 62.00 o
11 6 0 4157.83 4587.71 264.80 o
1 7 0 155.16 88.04 7.94 o
2 7 0 1463.55 1887.31 46.10 o
3 7 0 7013.56 8646.87 157.20 o
4 7 0 13307.07 17855.28 340.78 o
5 7 0 1989.43 2903.18 67.46 o
6 7 0 261.39 288.32 20.89 o
7 7 0 5598.52 7227.70 199.65 o
8 7 0 806.95 946.75 92.76 o
9 7 0 139.90 152.11 38.46 o
10 7 0 110.60 84.83 50.22 o
11 7 0 10.14 -55.46 55.46 o
0 8 0 15445.82 14098.80 284.21 o
1 8 0 8631.75 8855.11 126.85 o
2 8 0 5400.16 5848.31 101.86 o
3 8 0 2337.11 2678.38 71.03 o
4 8 0 420.00 461.33 21.83 o
5 8 0 15230.28 21226.80 388.94 o
6 8 0 8239.28 10884.74 259.89 o
7 8 0 300.73 372.27 40.39 o
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9 8 0 2801.63 3402.60 191.00 o
10 8 0 188.09 194.79 53.47 o
11 8 0 1882.04 1792.75 209.99 o
1 9 0 490.29 780.41 20.26 o
2 9 0 3153.43 2821.95 50.91 o
3 9 0 27697.82 30747.56 897.69 o
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5 9 0 1587.24 2035.90 57.66 o
6 9 0 1768.30 2374.11 57.61 o
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9 9 0 700.54 768.61 71.22 o
10 9 0 989.13 1081.44 121.86 o
11 9 0 511.35 407.19 84.21 o
0 10 0 2100.35 1818.49 50.60 o
1 10 0 6295.38 6272.91 98.60 o
2 10 0 998.65 1181.93 28.12 o
3 10 0 5223.36 6205.16 150.41 o
4 10 0 26.50 4.26 11.71 o
5 10 0 77.13 123.57 17.85 o
6 10 0 96.89 177.07 23.86 o
7 10 0 60.12 64.88 32.29 o
8 10 0 3085.02 4204.85 170.61 o
9 10 0 62.94 13.81 40.85 o
10 10 0 446.99 497.92 77.75 o
11 10 0 709.10 602.93 147.10 o
1 11 0 16924.28 14245.22 213.31 o
2 11 0 10581.60 9564.98 146.83 o
3 11 0 3312.45 3135.14 67.06 o
4 11 0 12.76 10.61 12.07 o
5 11 0 0.23 -11.84 14.15 o
6 11 0 94.29 93.02 18.50 o
7 11 0 2103.89 2732.21 129.29 o
8 11 0 4472.69 5885.48 220.92 o
9 11 0 673.87 824.32 76.67 o
10 11 0 869.69 1074.58 106.81 o
0 12 0 477.96 466.99 26.28 o
1 12 0 2.25 2.09 8.65 o
2 12 0 75.66 38.20 9.65 o
3 12 0 0.89 17.85 10.19 o
4 12 0 6.96 -9.80 9.80 o
5 12 0 311.80 397.35 21.59 o
6 12 0 72.79 88.86 19.90 o
7 12 0 273.01 293.38 29.26 o
8 12 0 139.49 218.79 47.97 o
9 12 0 199.65 234.99 53.51 o
10 12 0 119.94 101.79 63.48 o
1 13 0 12590.32 12574.45 191.19 o
2 13 0 3306.43 3367.98 64.17 o
3 13 0 1131.58 1012.55 29.46 o
4 13 0 156.12 135.79 14.56 o
5 13 0 2662.82 3229.78 126.79 o
6 13 0 1598.63 1825.72 79.77 o
7 13 0 77.50 91.54 23.76 o
8 13 0 351.57 403.42 58.47 o
9 13 0 1785.23 2543.36 161.09 o
10 13 0 588.45 652.63 160.71 o
0 14 0 174.30 197.90 20.96 o
1 14 0 169.70 201.31 13.88 o
2 14 0 9517.05 8642.26 145.00 o
3 14 0 12372.88 12422.26 200.50 o
4 14 0 6904.87 7132.02 207.55 o
5 14 0 8570.18 9488.56 446.50 o
6 14 0 12760.44 16508.07 458.70 o
7 14 0 636.85 876.86 49.52 o
8 14 0 7293.19 10144.18 352.69 o
9 14 0 2245.49 2605.90 175.85 o
10 14 0 29.31 -25.25 63.38 o
1 15 0 1624.15 1673.16 42.16 o
2 15 0 128.52 152.91 16.05 o
3 15 0 10731.14 10459.79 182.58 o
4 15 0 11087.70 11411.79 391.91 o
5 15 0 3877.24 4390.86 144.03 o
6 15 0 3156.66 3669.80 191.95 o
7 15 0 11004.36 14188.10 353.36 o
8 15 0 1269.19 1862.46 118.72 o
9 15 0 324.88 444.48 90.99 o
10 15 0 447.47 543.13 99.83 o
0 16 0 5151.96 5234.96 141.76 o
1 16 0 497.97 484.39 24.58 o
2 16 0 221.78 163.07 16.82 o
3 16 0 1337.65 1260.95 42.28 o
4 16 0 5941.59 5821.49 122.73 o
5 16 0 1268.22 1266.59 56.38 o
6 16 0 1171.28 1352.40 86.13 o
7 16 0 487.63 786.32 44.39 o
8 16 0 323.72 421.73 53.82 o
9 16 0 11.59 -42.38 102.95 o
1 17 0 2176.13 2000.40 54.68 o
2 17 0 1859.26 1759.21 49.23 o
3 17 0 1945.29 1901.90 61.93 o
4 17 0 6815.69 6590.67 150.84 o
5 17 0 251.64 260.10 31.93 o
6 17 0 360.77 402.55 38.92 o
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8 17 0 1033.03 1218.21 95.24 o
9 17 0 490.55 299.23 107.71 o
0 18 0 13305.81 13776.78 362.34 o
1 18 0 5232.19 4964.33 101.57 o
2 18 0 56.95 9.54 20.97 o
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8 19 0 687.91 759.37 67.36 o
9 19 0 266.29 284.53 87.47 o
0 20 0 6942.41 7127.03 208.64 o
1 20 0 292.94 290.74 29.66 o
2 20 0 5544.99 4929.72 130.20 o
3 20 0 856.93 806.18 55.50 o
4 20 0 1258.63 1055.45 61.60 o
5 20 0 10628.49 10305.37 255.55 o
6 20 0 6705.22 6769.21 271.35 o
7 20 0 2554.47 2570.64 125.43 o
8 20 0 2080.64 2172.57 175.37 o
1 21 0 937.12 900.38 48.02 o
2 21 0 3571.51 3546.10 140.29 o
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4 21 0 7.14 -31.79 31.79 o
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1 3 1 2040.18 2247.55 49.73 o
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1 15 10 162.46 100.22 22.84 o
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1 4 11 2664.04 2593.39 43.62 o
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1 13 11 63.18 38.70 20.28 o
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1 14 11 452.63 379.37 33.27 o
2 14 11 344.30 327.99 32.59 o
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4 14 11 415.49 376.35 33.45 o
5 14 11 541.75 534.79 41.78 o
6 14 11 297.21 286.85 36.98 o
7 14 11 356.43 242.70 44.39 o
1 15 11 615.81 589.25 39.27 o
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5 15 11 69.74 13.82 34.47 o
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1 17 11 7008.28 7203.97 181.63 o
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1 18 11 7.80 12.02 28.29 o
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6 18 11 363.64 208.25 71.50 o
1 19 11 3338.12 3238.51 129.27 o
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1 20 11 156.28 90.81 45.67 o
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1 21 11 27.55 9.16 51.39 o
2 21 11 0.40 -21.96 72.95 o
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1 22 11 1111.73 1329.58 122.78 o
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1 23 11 375.80 350.14 83.04 o
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1 0 12 1590.86 1570.82 51.26 o
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1 1 12 849.11 893.59 27.42 o
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5 1 12 1316.55 1272.30 42.83 o
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1 2 12 4494.89 4540.94 69.41 o
2 2 12 77.41 81.19 14.95 o
3 2 12 152.78 150.13 16.70 o
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8 2 12 193.45 129.20 34.12 o
9 2 12 179.80 193.04 41.33 o
1 3 12 216.97 192.82 16.66 o
2 3 12 494.33 567.16 24.05 o
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5 3 12 2.62 -4.49 15.42 o
6 3 12 54.09 61.28 20.43 o
7 3 12 870.48 901.33 49.60 o
8 3 12 1217.48 1191.49 62.41 o
0 4 12 371.06 286.21 26.74 o
1 4 12 191.41 162.61 16.34 o
2 4 12 1124.33 1187.36 36.05 o
3 4 12 2427.78 2468.24 55.83 o
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7 4 12 151.05 121.83 31.05 o
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3 5 12 1562.07 1559.77 42.59 o
4 5 12 113.81 102.03 17.78 o
5 5 12 747.48 716.28 31.62 o
6 5 12 306.56 262.44 27.35 o
7 5 12 3.11 35.77 28.46 o
8 5 12 48.03 24.85 32.35 o
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1 6 12 2322.45 2493.09 53.86 o
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4 6 12 1586.62 1569.74 45.67 o
5 6 12 454.02 528.22 28.22 o
6 6 12 162.59 151.66 23.29 o
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1 7 12 161.71 203.50 18.99 o
2 7 12 1237.65 1399.63 44.47 o
3 7 12 1855.31 1994.18 54.16 o
4 7 12 2951.90 2846.86 67.23 o
5 7 12 40.10 27.85 18.66 o
6 7 12 233.80 258.85 25.93 o
7 7 12 1378.57 1354.74 63.31 o
8 7 12 557.89 479.96 46.33 o
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1 8 12 25.09 5.87 15.16 o
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1 13 13 4.50 10.59 27.99 o
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1 4 14 98.43 98.08 21.58 o
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1 10 14 299.16 288.46 35.60 o
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1 14 14 500.51 420.04 56.81 o
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1 4 15 16.50 8.12 25.46 o
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1 10 15 621.14 612.52 48.27 o
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1 13 15 40.40 15.61 42.70 o
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1 8 16 659.79 703.45 62.13 o
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3 8 16 515.81 562.08 113.01 o
4 8 16 159.87 203.24 73.13 o
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1 9 16 13.89 21.49 41.18 o
2 9 16 27.12 46.29 43.03 o
3 9 16 3278.99 3569.94 194.52 o
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1 10 16 166.29 172.64 49.76 o
2 10 16 87.21 85.72 51.00 o
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2 12 16 24.52 11.69 55.37 o
3 12 16 2.07 -67.41 67.41 o
1 13 16 1634.88 1620.47 178.25 o
2 13 16 1492.81 1566.23 148.87 o
3 13 16 683.40 845.27 279.00 o
1 14 16 101.98 119.78 143.15 o
2 14 16 1355.95 1361.72 173.38 o
1 1 17 1310.02 1410.77 78.53 o
2 1 17 1517.09 1621.00 138.63 o
3 1 17 1051.81 915.74 148.35 o
4 1 17 176.08 185.72 56.86 o
0 2 17 681.98 658.04 73.88 o
1 2 17 10.11 48.42 37.98 o
2 2 17 852.70 770.17 100.19 o
3 2 17 1011.95 1225.53 194.28 o
4 2 17 44.53 49.74 57.43 o
1 3 17 25.79 82.10 41.50 o
2 3 17 4.46 -35.67 63.04 o
3 3 17 2035.50 2492.48 225.14 o
4 3 17 2977.67 2834.53 208.31 o
0 4 17 845.17 1066.74 102.05 o
1 4 17 490.21 463.72 56.74 o
2 4 17 3.09 -10.68 67.09 o
3 4 17 54.75 19.34 86.47 o
4 4 17 752.64 883.69 137.36 o
1 5 17 30.46 46.76 50.18 o
2 5 17 0.78 -79.35 79.35 o
3 5 17 787.35 701.02 123.90 o
4 5 17 771.36 1102.83 223.49 o
0 6 17 4428.86 5467.79 275.32 o
1 6 17 1539.70 1852.25 116.89 o
2 6 17 231.10 211.98 103.04 o
3 6 17 366.01 353.50 105.35 o
4 6 17 1517.78 1859.19 238.10 o
1 7 17 547.92 682.52 77.89 o
2 7 17 373.00 318.83 108.44 o
3 7 17 126.86 157.89 93.95 o
0 8 17 866.31 764.38 134.23 o
1 8 17 214.06 257.04 82.00 o
2 8 17 996.45 802.26 141.69 o
3 8 17 88.96 -21.15 85.59 o
1 9 17 307.05 320.98 162.14 o
2 9 17 562.84 628.11 175.29 o
3 9 17 198.09 52.39 76.84 o
1 10 17 113.44 65.20 128.54 o
2 10 17 714.62 689.46 192.82 o
2 11 17 1004.53 1080.94 219.11 o
0 0 18 10096.58 10444.19 800.48 o
1 0 18 1370.87 1527.48 175.01 o
1 1 18 144.47 102.54 69.16 o
3 1 18 127.37 29.21 154.84 o
0 2 18 1207.88 1336.18 167.18 o
1 2 18 920.36 1030.54 122.19 o
1 3 18 119.99 29.18 76.23 o
2 3 18 5.41 134.39 146.07 o
0 4 18 94.63 82.34 101.16 o
1 4 18 64.70 108.09 137.31 o
2 4 18 708.00 861.83 204.50 o
1 5 18 1874.98 2144.35 292.15 o
0 6 18 1988.21 3020.78 362.26 o
1 6 18 320.40 388.87 114.53 o
1 7 18 153.52 146.07 146.07 o