#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004881.cif $
#------------------------------------------------------------------------------
#
# 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_2004881
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_journal_page_first     1113
_journal_page_last     1115
_publ_section_title
;
Bis-\m-hydroxo-bis[(benzyl)(nitrosyl-N)(\h^5^-pentamethylcyclopentadienyl)
molybdenum]
;
_chemical_formula_iupac     '[Mo2 (OH)2 (NO)2 (C7 H7)2 (C10 H15)2]'
_chemical_formula_moiety     'C34 H46 Mo2 N2 O4'
_chemical_formula_sum     'C34 H46 Mo2 N2 O4'
_chemical_formula_weight     738.63
_symmetry_cell_setting    'monoclinic'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,1/2+y,1/2-z'
'   -x,   -y,   -z'
'   +x,1/2-y,1/2+z'
_cell_length_a     15.822(4)
_cell_length_b     12.660(4)
_cell_length_c     16.657(2)
_cell_angle_alpha     90
_cell_angle_beta     91.70(2)
_cell_angle_gamma     90
_cell_volume     3335.0(10)
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     1.471
_cell_measurement_temperature     294.2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mo(1)  .31558(3)  .46156(3)  .31836(3)  .04700(10)
Mo(2)  .19914(3)  .50994(3)  .13731(3)  .04550(10)
O(1)  .3010(2)  .4239(2)  .1929(2)  .0520(10)
O(2)  .2192(2)  .5500(3)  .2596(2)  .0530(10)
O(3)  .4947(3)  .5256(4)  .3047(3)  .094(2)
O(4)  .1010(3)  .3197(3)  .0913(3)  .098(2)
N(1)  .4180(3)  .5081(4)  .3056(3)  .061(2)
N(2)  .1399(3)  .3959(3)  .1189(3)  .059(2)
C(1)  .3492(4)  .2881(4)  .3406(3)  .057(2)
C(2)  .3687(5)  .3407(4)  .4119(4)  .067(2)
C(3)  .2920(6)  .3733(5)  .4445(4)  .084(3)
C(4)  .2249(5)  .3399(6)  .3931(5)  .086(3)
C(5)  .2591(5)  .2836(4)  .3295(4)  .067(2)
C(6)  .4126(5)  .2315(5)  .2908(4)  .099(3)
C(7)  .4531(6)  .3530(6)  .4522(5)  .129(4)
C(8)  .2820(8)  .4167(6)  .5281(4)  .180(5)
C(9)  .1339(6)  .3568(8)  .4080(7)  .185(5)
C(10)  .2109(6)  .2279(6)  .2651(5)  .122(3)
C(11)  .1941(4)  .5391(5)  -.0001(3)  .069(2)
C(12)  .1835(4)  .6421(5)  .0334(4)  .066(2)
C(13)  .2603(4)  .6676(4)  .0753(3)  .057(2)
C(14)  .3154(4)  .5848(4)  .0676(3)  .054(2)
C(15)  .2751(4)  .5032(4)  .0229(3)  .058(2)
C(16)  .1303(6)  .4849(7)  -.0555(4)  .126(3)
C(17)  .1140(5)  .7176(6)  .0141(5)  .121(3)
C(18)  .2785(5)  .7707(5)  .1183(4)  .096(3)
C(19)  .4056(5)  .5822(6)  .0978(4)  .092(3)
C(20)  .3170(5)  .4023(5)  -.0038(4)  .108(3)
C(21)  .2999(4)  .5958(4)  .4047(3)  .067(2)
C(22)  .3207(4)  .7022(4)  .3729(3)  .055(2)
C(23)  .2568(4)  .7696(5)  .3444(4)  .067(2)
C(24)  .2762(6)  .8716(5)  .3156(4)  .089(3)
C(25)  .3577(8)  .9035(6)  .3155(5)  .111(4)
C(26)  .4184(6)  .8397(7)  .3414(6)  .127(4)
C(27)  .4014(5)  .7396(6)  .3705(5)  .095(3)
C(28)  .0785(4)  .5931(4)  .1625(3)  .058(2)
C(29)  .0309(4)  .5551(4)  .2352(3)  .055(2)
C(30)  .0241(4)  .6175(4)  .3014(4)  .065(2)
C(31)  -.0220(4)  .5871(5)  .3661(4)  .076(2)
C(32)  -.0617(4)  .4905(5)  .3654(4)  .084(3)
C(33)  -.0558(4)  .4271(5)  .3002(4)  .075(2)
C(34)  -.0100(4)  .4576(5)  .2353(4)  .068(2)
H(1)  .2910  .3566  .1879  .0622
H(2)  .1722  .5396  .2844  .0637
H(3)  .4396  .1752  .3228  .1193
H(4)  .3839  .2007  .2434  .1193
H(5)  .4557  .2816  .2736  .1193
H(6)  .4543  .3142  .5031  .1543
H(7)  .4966  .3248  .4174  .1543
H(8)  .4641  .4280  .4625  .1543
H(9)  .3015  .3642  .5677  .2162
H(10)  .3156  .4813  .5345  .2162
H(11)  .2223  .4329  .5363  .2162
H(12)  .1225  .4327  .4116  .2216
H(13)  .0998  .3263  .3639  .2216
H(14)  .1195  .3226  .4586  .2216
H(15)  .1741  .2782  .2362  .1467
H(16)  .2502  .1961  .2277  .1467
H(17)  .1763  .1724  .2887  .1467
H(18)  .0767  .4769 -0.0280  .1512
H(19)  .1210  .5277 -0.1040  .1512
H(20)  .1516  .4152 -0.0703  .1512
H(21)  .0929  .7474  .0639  .1447
H(22)  .1354  .7747 -0.0196  .1447
H(23)  .0680  .6807 -0.0149  .1447
H(24)  .2934  .7565  .1747  .1152
H(25)  .3256  .8067  .0929  .1152
H(26)  .2281  .8158  .1150  .1152
H(27)  .4310  .5143  .0840  .1108
H(28)  .4371  .6397  .0730  .1108
H(29)  .4075  .5911  .1563  .1108
H(30)  .2756  .3584 -0.0333  .1294
H(31)  .3638  .4194 -0.0388  .1294
H(32)  .3388  .3636  .0434  .1294
H(33)  .2408  .5967  .4208  .0806
H(34)  .3368  .5824  .4519  .0806
H(35)  .1978  .7460  .3442  .0801
H(36)  .2310  .9188  .2960  .1074
H(37)  .3717  .9743  .2961  .1328
H(38)  .4772  .8637  .3401  .1520
H(39)  .4483  .6949  .3897  .1135
H(40)  .0916  .6680  .1706  .0697
H(41)  .0407  .5850  .1151  .0697
H(42)  .0528  .6860  .3028  .0784
H(43) -0.0265  .6340  .4125  .0916
H(44) -0.0940  .4676  .4117  .1009
H(45) -0.0847  .3585  .2993  .0903
H(46) -0.0060  .4105  .1888  .0810
_cod_database_code 2004881