#------------------------------------------------------------------------------
#$Date: 2010-12-22 21:36:50 +0200 (Wed, 22 Dec 2010) $
#$Revision: 5269 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2228030.hkl $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2228030_Fobs
loop_
_publ_author_name
'Hatefi, Mehdi'
'Sheikhshoaie, Iran'
'Mirkhani, Valiollah'
'Moghadam, Majid'
'Kia, Reza'
_publ_section_title
;
 Dioxidobis{2-[(<i>E</i>)-<i>p</i>-tolyliminomethyl]phenolato}molybdenum(VI)
;
_journal_coeditor_code           TK2696
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1137
_journal_volume                  66
_journal_year                    2010
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 116.940
_cell_angle_gamma                90.000
_cell_length_a                   26.3750
_cell_length_b                   6.8095
_cell_length_c                   15.6480
_exptl_crystal_F_000             1120.00
_reflns_d_resolution_high        0.8256
_[local]_cod_data_source_file    tk2696Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' a  C2/c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            340.39
_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+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+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
4 0 0 23657.94 17749.16 768.43 o
6 0 0 4884.57 3928.89 594.60 o
8 0 0 2847.22 2431.21 759.83 o
10 0 0 2674.30 2244.19 749.37 o
12 0 0 6346.59 5826.27 829.15 o
14 0 0 400.97 370.11 770.30 o
16 0 0 612.81 638.21 810.84 o
18 0 0 3765.57 4160.13 864.46 o
20 0 0 1598.07 1569.37 916.77 o
22 0 0 549.04 255.02 970.39 o
1 1 0 30595.47 21459.18 665.58 o
3 1 0 5693.29 4085.46 593.19 o
5 1 0 6613.68 4991.31 521.10 o
7 1 0 331.00 -18.06 439.12 o
9 1 0 171.82 24.16 570.95 o
11 1 0 3317.45 3154.02 585.28 o
13 1 0 3061.13 2843.06 583.14 o
15 1 0 583.82 699.29 596.63 o
17 1 0 168.87 432.54 630.37 o
19 1 0 233.09 898.94 656.83 o
21 1 0 140.42 976.93 861.84 o
0 2 0 8705.18 7140.61 952.08 o
2 2 0 9636.27 6937.80 487.87 o
4 2 0 7849.48 6210.65 541.44 o
6 2 0 24452.61 18728.87 1482.40 o
8 2 0 6737.85 3292.79 2904.63 o
10 2 0 4155.55 4174.80 999.16 o
12 2 0 6833.77 5904.73 809.53 o
14 2 0 2148.38 2263.60 620.59 o
16 2 0 986.01 831.76 765.07 o
18 2 0 815.33 889.31 782.07 o
20 2 0 129.12 1201.87 838.30 o
26 2 0 291.83 -94.16 1450.35 o
1 3 0 4178.60 3086.02 595.06 o
3 3 0 8668.73 7679.04 627.23 o
5 3 0 660.08 647.40 630.37 o
7 3 0 150.94 -68.01 670.90 o
9 3 0 4282.58 3842.33 698.37 o
11 3 0 3872.93 3916.87 715.37 o
13 3 0 2835.21 3022.34 741.53 o
15 3 0 685.46 527.05 757.22 o
17 3 0 1958.04 1548.44 817.38 o
19 3 0 1327.08 1355.93 1343.63 o
21 3 0 38.23 184.38 393.00 o
23 3 0 45.13 128.40 419.49 o
25 3 0 16.80 822.63 1341.79 o
0 4 0 5330.87 5628.79 899.77 o
2 4 0 7347.56 6893.60 959.27 o
4 4 0 1858.61 1681.48 621.03 o
6 4 0 341.52 1182.26 768.99 o
8 4 0 21.71 717.98 785.99 o
10 4 0 204.27 1417.66 732.37 o
12 4 0 590.58 598.97 766.37 o
14 4 0 120.72 -26.16 806.92 o
16 4 0 761.22 217.10 840.92 o
1 5 0 5634.37 4835.47 636.21 o
3 5 0 6302.55 7335.47 1089.40 o
5 5 0 6008.03 6710.92 895.19 o
0 6 0 1693.18 1496.13 1009.62 o
2 6 0 478.78 712.85 733.08 o
4 6 0 418.81 882.77 1264.65 o
6 6 0 0.60 248.48 1599.44 o
1 7 0 2937.26 3636.93 820.71 o
3 7 0 2746.59 2889.90 824.22 o
5 7 0 1538.26 1983.94 1571.98 o
7 7 0 1486.32 956.00 1000.47 o
9 7 0 918.72 1957.78 1016.16 o
6 8 0 155.42 -839.61 1184.87 o
-23 1 1 118.17 619.90 877.54 o
-21 1 1 2501.06 2617.56 685.28 o
-19 1 1 4534.47 4172.26 649.89 o
-17 1 1 2745.61 2197.81 591.03 o
-15 1 1 7762.03 6189.82 577.95 o
-13 1 1 8705.26 8184.53 588.00 o
-11 1 1 1092.56 716.14 522.48 o
-9 1 1 3761.79 2935.77 554.62 o
-7 1 1 3898.43 2348.82 716.68 o
-5 1 1 20760.45 21471.53 1479.13 o
-3 1 1 50149.72 56281.59 1271.98 o
-1 1 1 17889.82 18621.64 803.51 o
1 1 1 18169.86 18144.87 828.18 o
3 1 1 10935.94 10847.60 1041.04 o
5 1 1 16727.86 14268.27 960.25 o
7 1 1 5193.41 4503.76 402.46 o
9 1 1 2052.39 1891.06 370.80 o
11 1 1 1072.33 1424.30 439.14 o
13 1 1 1411.52 2090.12 558.67 o
15 1 1 148.61 627.49 573.02 o
17 1 1 381.71 628.58 599.21 o
19 1 1 3643.29 4178.44 925.93 o
-20 2 1 1540.16 796.45 825.22 o
-18 2 1 437.64 540.12 783.37 o
-16 2 1 6.30 295.50 626.11 o
-14 2 1 378.37 760.10 605.77 o
-12 2 1 248.03 24.91 593.44 o
-10 2 1 1150.03 1336.46 546.83 o
-8 2 1 8669.94 5964.90 687.91 o
-6 2 1 6681.25 4746.02 689.21 o
-4 2 1 32837.89 27729.18 4382.47 o
-2 2 1 5202.09 4607.59 563.22 o
0 2 1 9421.86 8414.97 623.28 o
2 2 1 3100.36 2450.27 540.06 o
4 2 1 3.25 189.63 479.02 o
6 2 1 675.12 637.48 474.86 o
8 2 1 3277.25 2985.33 456.46 o
10 2 1 2268.60 1703.31 454.67 o
12 2 1 324.52 488.24 597.59 o
14 2 1 600.79 1044.87 628.36 o
16 2 1 2447.35 2810.47 775.53 o
18 2 1 245.01 823.92 897.15 o
20 2 1 9.44 882.77 861.84 o
22 2 1 131.90 -559.74 911.54 o
24 2 1 0.92 877.54 1398.04 o
26 2 1 73.82 418.50 1472.59 o
-27 3 1 147.08 440.46 1373.29 o
-25 3 1 133.71 31.23 1291.48 o
-23 3 1 108.71 675.82 1275.54 o
-21 3 1 179.80 462.01 711.24 o
-19 3 1 0.77 244.37 695.88 o
-17 3 1 201.55 -724.52 809.53 o
-15 3 1 1240.97 1126.02 755.91 o
-13 3 1 3059.12 2014.02 731.06 o
-11 3 1 1889.27 1394.12 694.44 o
-9 3 1 6421.25 4725.10 706.21 o
-7 3 1 6541.96 5301.84 746.76 o
-5 3 1 14785.95 14641.31 3417.29 o
-3 3 1 11714.87 10150.77 1512.50 o
-1 3 1 2632.62 2374.35 475.76 o
1 3 1 3091.10 2658.06 466.51 o
3 3 1 11600.86 9689.87 828.05 o
5 3 1 2498.46 2377.59 503.86 o
7 3 1 15543.49 12965.36 1390.85 o
9 3 1 8070.29 7340.71 716.68 o
11 3 1 1700.49 1972.17 723.22 o
13 3 1 632.32 -224.94 754.60 o
15 3 1 8.06 188.32 788.61 o
17 3 1 1320.08 1946.14 760.28 o
19 3 1 67.64 591.13 1881.93 o
21 3 1 199.01 780.76 1840.08 o
23 3 1 29.66 -45.77 1859.70 o
25 3 1 252.26 383.19 1964.32 o
-14 4 1 1934.27 1902.86 797.76 o
-12 4 1 5361.02 3465.68 767.68 o
-10 4 1 5765.77 4331.45 812.15 o
-8 4 1 5166.05 3974.42 785.99 o
-6 4 1 4774.04 4202.04 765.72 o
-4 4 1 1536.98 1434.87 599.60 o
-2 4 1 3609.58 3149.30 632.98 o
0 4 1 2411.64 2699.64 602.09 o
2 4 1 2848.00 2972.68 621.47 o
4 4 1 2318.48 1863.17 477.95 o
6 4 1 3462.98 4039.81 712.75 o
8 4 1 1924.33 2629.99 729.75 o
10 4 1 3072.29 2008.79 753.30 o
12 4 1 1502.15 2695.38 787.30 o
-7 5 1 235.70 558.43 1624.29 o
-5 5 1 1093.94 1279.33 670.64 o
-3 5 1 4671.76 4368.99 649.20 o
-1 5 1 1976.61 2352.74 924.62 o
1 5 1 4666.57 4921.05 665.68 o
3 5 1 2150.41 2942.56 1118.17 o
5 5 1 16.50 274.64 1463.43 o
-6 6 1 5179.30 5210.29 1446.43 o
-4 6 1 3117.87 2819.63 1154.79 o
-2 6 1 3843.93 3253.43 743.44 o
0 6 1 2744.29 3283.76 724.08 o
2 6 1 149.27 298.48 728.32 o
4 6 1 2333.85 2552.83 1373.19 o
-9 7 1 15.78 219.71 1005.70 o
-7 7 1 320.31 489.97 894.47 o
-5 7 1 229.76 1192.34 812.78 o
-3 7 1 324.94 495.53 805.03 o
-1 7 1 349.00 516.44 788.34 o
1 7 1 980.29 1447.74 1135.17 o
3 7 1 509.49 545.35 1382.35 o
5 7 1 5.24 423.73 1711.92 o
7 7 1 13.18 1026.63 997.85 o
9 7 1 59.59 201.40 931.16 o
11 7 1 32.82 -234.10 1044.94 o
-6 8 1 2030.92 1131.25 1098.56 o
-4 8 1 1797.95 1145.64 1255.49 o
6 8 1 669.51 1426.81 1196.64 o
-24 0 2 126.50 1344.42 974.31 o
-22 0 2 2361.07 3090.34 1003.09 o
-20 0 2 2309.02 1696.22 874.92 o
-18 0 2 5765.52 4730.33 914.16 o
-16 0 2 6342.09 4797.03 854.00 o
-14 0 2 27.85 -115.09 757.22 o
-12 0 2 950.17 1021.40 745.45 o
-4 0 2 263.65 75.85 830.46 o
-2 0 2 64407.59 71036.73 1500.05 o
0 0 2 34527.13 39791.66 814.25 o
2 0 2 14494.00 15319.41 666.06 o
4 0 2 57360.80 58402.68 2937.33 o
6 0 2 8838.18 8592.09 804.30 o
8 0 2 2176.50 2574.67 522.45 o
10 0 2 1606.66 1993.71 533.52 o
12 0 2 6054.63 5578.69 916.77 o
14 0 2 5089.77 6735.19 826.53 o
16 0 2 2600.02 2402.44 924.62 o
-23 1 2 346.49 700.98 1039.70 o
-21 1 2 254.73 1612.22 688.39 o
-19 1 2 4.14 82.23 717.98 o
-17 1 2 342.48 782.50 566.20 o
-15 1 2 308.33 1099.96 558.34 o
-13 1 2 4135.81 3783.76 533.55 o
-11 1 2 100.28 192.25 653.90 o
-9 1 2 2765.76 2510.98 953.39 o
-7 1 2 1802.31 1832.23 939.00 o
-5 1 2 2713.95 2925.54 711.68 o
-3 1 2 21381.85 24427.59 786.95 o
-1 1 2 7304.03 7710.81 534.44 o
1 1 2 14457.94 16164.15 492.62 o
3 1 2 3792.51 4271.42 446.78 o
5 1 2 1401.76 1396.04 398.84 o
7 1 2 906.06 969.96 375.50 o
9 1 2 35.17 362.49 378.90 o
11 1 2 282.32 706.73 393.87 o
13 1 2 489.26 600.99 545.16 o
15 1 2 462.84 634.29 827.84 o
17 1 2 66.08 1145.64 881.46 o
19 1 2 11.73 712.75 855.30 o
-28 2 2 0.15 1009.62 1540.59 o
-20 2 2 722.00 964.57 674.99 o
-18 2 2 3532.67 3303.54 645.18 o
-16 2 2 7295.76 5917.92 630.82 o
-14 2 2 4137.99 3560.76 533.80 o
-12 2 2 7018.90 6234.12 1409.81 o
-10 2 2 4725.06 3700.67 938.35 o
-8 2 2 8696.94 6627.79 2252.04 o
-6 2 2 2033.58 1793.25 798.04 o
-4 2 2 255.41 655.67 682.01 o
-2 2 2 3026.37 2730.18 611.26 o
0 2 2 6832.03 7190.18 552.11 o
2 2 2 7429.35 6787.78 631.24 o
4 2 2 37297.58 36924.51 2986.84 o
6 2 2 33441.50 31385.88 2576.11 o
8 2 2 8785.90 10271.74 861.62 o
10 2 2 5598.39 6466.54 776.58 o
12 2 2 658.74 883.67 609.18 o
14 2 2 1108.79 1476.46 680.70 o
16 2 2 77.98 116.39 1222.80 o
18 2 2 17.10 -41.85 1214.95 o
20 2 2 278.43 916.59 731.12 o
22 2 2 0.19 604.21 1367.96 o
24 2 2 2.93 1054.09 1432.05 o
-27 3 2 25.57 826.42 1304.44 o
-25 3 2 19.10 496.28 1264.57 o
-23 3 2 20.07 425.92 1223.72 o
-21 3 2 889.11 1455.59 1722.38 o
-19 3 2 4285.83 4487.32 751.10 o
-17 3 2 1131.31 823.59 675.97 o
-15 3 2 950.87 1175.72 746.76 o
-13 3 2 2532.27 1552.36 725.83 o
-11 3 2 4325.95 3973.11 693.14 o
-9 3 2 3714.89 2950.41 693.14 o
-7 3 2 1307.45 852.44 537.11 o
-5 3 2 6644.41 6291.15 905.48 o
-3 3 2 5109.66 4459.17 707.03 o
-1 3 2 1474.61 1187.74 562.70 o
1 3 2 6244.03 5929.92 547.44 o
3 3 2 2056.32 2484.47 462.48 o
5 3 2 1452.71 1064.83 458.72 o
7 3 2 4249.64 3873.72 702.29 o
9 3 2 2503.79 3155.73 707.52 o
11 3 2 1166.41 1273.80 741.53 o
13 3 2 1030.01 810.84 772.91 o
15 3 2 1385.34 252.92 742.18 o
17 3 2 970.08 1626.91 1744.61 o
19 3 2 13.10 1055.40 1769.46 o
21 3 2 8.17 62.03 432.30 o
23 3 2 0.17 85.01 1846.62 o
-20 4 2 2453.71 3166.19 788.61 o
-14 4 2 111.16 1013.55 783.37 o
-12 4 2 700.29 -105.93 749.37 o
-10 4 2 1430.25 597.59 769.64 o
-8 4 2 463.95 54.83 680.47 o
-6 4 2 386.56 361.41 547.61 o
-4 4 2 1924.64 2014.42 499.78 o
-2 4 2 4910.15 4344.89 484.08 o
0 4 2 5729.22 4723.50 502.02 o
2 4 2 2362.35 2585.77 434.68 o
4 4 2 2783.38 2502.23 444.32 o
6 4 2 5005.13 5486.24 795.14 o
8 4 2 2044.46 2840.55 742.83 o
-7 5 2 7309.81 8486.34 1350.96 o
-5 5 2 6618.08 6367.74 662.05 o
-3 5 2 1032.19 1242.41 940.31 o
-1 5 2 1098.05 119.01 928.54 o
1 5 2 4049.10 3953.93 1008.32 o
3 5 2 10178.89 9977.04 1847.93 o
5 5 2 2901.24 3099.50 1612.52 o
-8 6 2 0.69 353.11 1685.76 o
-6 6 2 317.88 -57.54 1265.95 o
-4 6 2 65.77 663.06 1081.55 o
-2 6 2 243.10 931.85 699.07 o
0 6 2 2.45 520.60 714.05 o
2 6 2 729.88 1348.50 604.37 o
4 6 2 651.58 1091.54 770.97 o
-9 7 2 2229.31 1963.01 1008.32 o
-7 7 2 2803.43 2924.25 997.85 o
-5 7 2 3531.34 4229.58 794.72 o
-3 7 2 4917.86 4920.25 799.93 o
-1 7 2 2434.55 3245.97 1132.56 o
1 7 2 1499.94 1106.36 816.75 o
3 7 2 522.81 173.94 1503.97 o
5 7 2 791.41 1260.72 2144.80 o
9 7 2 929.09 1938.17 1038.40 o
11 7 2 995.56 2398.51 983.47 o
-6 8 2 212.73 -1133.87 1175.72 o
-4 8 2 219.18 227.56 1156.10 o
4 8 2 238.74 711.45 2106.87 o
-23 1 3 1235.07 1060.63 1031.86 o
-21 1 3 3796.30 3440.52 668.49 o
-19 1 3 729.92 997.33 603.86 o
-17 1 3 4724.25 3422.12 592.23 o
-15 1 3 5584.26 3426.45 711.45 o
-13 1 3 4088.40 4650.55 872.31 o
-11 1 3 5031.42 4544.62 813.45 o
-9 1 3 8963.17 8868.22 872.31 o
-7 1 3 11163.25 11481.99 668.17 o
-5 1 3 5885.76 6241.37 478.52 o
-3 1 3 30754.94 33556.27 583.15 o
-1 1 3 26208.03 28184.63 480.55 o
1 1 3 87424.96 93849.38 744.68 o
3 1 3 47918.88 50986.76 1122.02 o
5 1 3 10966.94 12280.49 574.16 o
7 1 3 8312.94 9201.01 510.99 o
9 1 3 4224.62 4508.63 389.75 o
11 1 3 4786.23 5490.75 527.41 o
13 1 3 290.88 493.93 453.82 o
15 1 3 117.41 489.68 489.63 o
17 1 3 170.77 1169.18 886.69 o
-28 2 3 48.08 812.15 1365.35 o
-26 2 3 10.08 703.60 1298.65 o
-24 2 3 299.44 2333.12 1286.88 o
-22 2 3 110.44 -98.09 1166.56 o
-20 2 3 1080.55 1110.04 571.03 o
-18 2 3 171.19 822.96 551.71 o
-16 2 3 262.21 373.28 522.69 o
-14 2 3 294.07 721.27 566.12 o
-12 2 3 3544.33 4199.36 991.32 o
-10 2 3 3274.43 3550.69 1043.63 o
-8 2 3 1707.62 1428.77 678.65 o
-6 2 3 6276.92 6836.00 676.46 o
-4 2 3 10162.09 10451.08 639.55 o
-2 2 3 6368.72 7135.49 480.01 o
0 2 3 564.30 776.44 435.21 o
2 2 3 5.62 100.99 388.08 o
4 2 3 1439.66 1614.33 394.96 o
6 2 3 511.69 849.47 395.00 o
8 2 3 11.44 500.18 502.70 o
10 2 3 337.09 632.05 414.81 o
12 2 3 1514.69 1733.98 452.41 o
14 2 3 2140.71 2072.08 450.85 o
16 2 3 1119.53 1277.09 674.35 o
18 2 3 9.30 114.37 704.13 o
20 2 3 1225.44 1590.29 1337.88 o
22 2 3 112.20 -770.30 1343.11 o
24 2 3 17.29 605.51 1400.66 o
-27 3 3 1.00 1070.16 1243.69 o
-25 3 3 24.70 30.08 1642.60 o
-23 3 3 787.80 1309.11 1626.91 o
-21 3 3 1516.62 1574.60 1596.83 o
-19 3 3 3775.05 3211.32 725.34 o
-17 3 3 81.59 623.95 637.13 o
-15 3 3 4900.48 3702.53 954.70 o
-13 3 3 4876.35 3721.75 845.50 o
-11 3 3 5802.28 4002.51 1386.27 o
-9 3 3 332.02 409.79 516.16 o
-7 3 3 1895.38 2094.99 730.02 o
-5 3 3 2772.54 2831.54 626.22 o
-3 3 3 946.94 1020.18 559.91 o
-1 3 3 6174.53 6472.79 473.27 o
1 3 3 11241.92 11484.40 585.85 o
3 3 3 7394.73 7137.36 533.12 o
5 3 3 4054.82 4366.45 508.69 o
7 3 3 3662.16 3132.94 636.67 o
9 3 3 933.52 1058.35 468.32 o
11 3 3 1350.76 1774.39 691.34 o
13 3 3 454.69 1420.84 530.26 o
15 3 3 290.55 477.55 736.12 o
17 3 3 110.03 -73.46 763.03 o
19 3 3 207.43 888.00 1705.38 o
21 3 3 292.29 -49.70 1731.53 o
23 3 3 159.22 1140.41 1879.31 o
-16 4 3 1995.05 2691.46 804.30 o
-14 4 3 2567.75 2598.61 772.91 o
-12 4 3 4306.39 3719.40 755.91 o
-10 4 3 4732.81 3861.44 602.94 o
-8 4 3 9637.77 7289.97 924.38 o
-6 4 3 4604.40 3884.39 713.35 o
-4 4 3 3726.69 3451.07 619.64 o
-2 4 3 4217.91 3896.25 617.19 o
0 4 3 8110.87 7318.21 828.64 o
2 4 3 5937.54 5413.33 665.13 o
4 4 3 7438.82 6422.27 1475.86 o
6 4 3 3378.08 4732.94 1872.78 o
12 4 3 370.53 861.84 822.61 o
14 4 3 971.32 519.20 861.84 o
-9 5 3 640.11 796.45 1391.50 o
-7 5 3 803.31 830.01 841.06 o
-5 5 3 2014.37 1849.24 1004.39 o
-3 5 3 551.95 707.79 656.30 o
-1 5 3 333.14 789.91 872.31 o
1 5 3 2268.04 1926.69 632.46 o
3 5 3 207.22 610.62 639.56 o
5 5 3 194.58 618.06 1114.22 o
-10 6 3 3755.67 4492.31 2116.03 o
-8 6 3 4480.16 5280.91 1421.58 o
-6 6 3 3787.85 4221.59 1226.72 o
-4 6 3 4084.41 5001.04 1115.56 o
-2 6 3 10861.59 11692.77 2541.72 o
0 6 3 5298.00 5783.77 612.62 o
2 6 3 3110.55 3242.71 727.72 o
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