#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/07/2200755.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_2200755
loop_
_publ_author_name
'Guo, ShengLi'
'Wagner, Matthias'
'Bolte, Michael'
_publ_section_title
;
Bis(\m-1-acetimido-4-phenylpyrazolone-N^2^:O)-\m-oxo-tetraoxodimolybdenum(VI)
as its diacetonitrile adduct: a novel dinuclear molybdenum complex bridged
by a 1-acetimido-4-phenylpyrazolone ligand
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m428
_journal_page_last               m430
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Mo2 O5 (C11 H10 N3 O)2], 2C H3 C N'
_chemical_formula_moiety         'C22 H20 Mo2 N6 O7, 2C H3 C N'
_chemical_formula_sum            'C26 H26 Mo2 N8 O7'
_chemical_formula_weight         754.43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2861(4)
_cell_length_b                   11.8522(4)
_cell_length_c                   17.2215(6)
_cell_measurement_temperature    173(2)
_cell_volume                     2915.97(16)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.718
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2200755
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Mo1 .547352(10) -.054912(11) .152042(7) .02119(7) Uani d . 1 . . Mo
O1 .5000 -.10373(13) .2500 .0240(3) Uani d S 1 . . O
O2 .48649(9) -.12357(10) .07992(7) .0274(2) Uani d . 1 . . O
O3 .65325(10) -.12211(12) .15252(7) .0325(3) Uani d . 1 . . O
N11 .60061(10) .09185(12) .21902(8) .0233(3) Uani d . 1 . . N
N12 .63504(10) .18120(11) .17592(8) .0252(3) Uani d . 1 . . N
C13 .66131(12) .26856(14) .22357(10) .0269(3) Uani d . 1 . . C
H13 .6867 .3387 .2072 .032 Uiso calc R 1 . . H
C14 .64454(12) .23725(14) .29848(9) .0246(3) Uani d . 1 . . C
C15 .60419(11) .12426(13) .29397(9) .0220(3) Uani d . 1 . . C
O15 .57534(11) .06202(10) .34972(6) .0244(2) Uani d . 1 . . O
C16 .62718(11) .17082(14) .09717(9) .0249(3) Uani d . 1 . . C
N16 .59352(10) .07560(12) .07263(8) .0247(3) Uani d . 1 . . N
H16 .5893 .0637 .0223 .030 Uiso calc R 1 . . H
C17 .65401(14) .26909(16) .04797(10) .0316(3) Uani d . 1 . . C
H17A .6557 .2460 -.0066 .047 Uiso calc R 1 . . H
H17B .7160 .2963 .0636 .047 Uiso calc R 1 . . H
H17C .6080 .3296 .0546 .047 Uiso calc R 1 . . H
C21 .66059(12) .30409(14) .36933(9) .0257(3) Uani d . 1 . . C
C22 .72393(13) .39399(15) .36913(10) .0291(3) Uani d . 1 . . C
H22 .7588 .4104 .3235 .035 Uiso calc R 1 . . H
C23 .73628(14) .45969(15) .43561(11) .0316(4) Uani d . 1 . . C
H23 .7794 .5207 .4350 .038 Uiso calc R 1 . . H
C24 .68558(15) .43611(14) .50278(11) .0318(4) Uani d . 1 . . C
H24 .6932 .4818 .5476 .038 Uiso calc R 1 . . H
C25 .62409(14) .34591(16) .50396(10) .0330(4) Uani d . 1 . . C
H25 .5904 .3289 .5501 .040 Uiso calc R 1 . . H
C26 .61143(13) .28003(15) .43799(10) .0296(3) Uani d . 1 . . C
H26 .5691 .2182 .4394 .036 Uiso calc R 1 . . H
N1L .6401(3) .5477(2) .19500(15) .0729(8) Uani d . 1 . . N
C2L .62611(19) .5964(2) .25022(15) .0489(5) Uani d . 1 . . C
C3L .6073(2) .6587(2) .32048(17) .0555(6) Uani d . 1 . . C
H3L1 .5868 .7352 .3072 .083 Uiso calc R 1 . . H
H3L2 .6644 .6626 .3519 .083 Uiso calc R 1 . . H
H3L3 .5580 .6205 .3500 .083 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mo1 .02475(10) .02034(10) .01850(10) .00079(4) -.00086(4) -.00117(4)
O1 .0329(8) .0200(7) .0193(6) .000 -.0001(6) .000
O2 .0353(6) .0248(5) .0221(5) -.0017(5) -.0015(5) -.0023(4)
O3 .0321(7) .0343(7) .0313(6) .0080(5) -.0010(5) -.0019(5)
N11 .0261(6) .0236(6) .0202(6) -.0046(5) -.0005(5) .0010(5)
N12 .0306(7) .0245(6) .0205(6) -.0046(5) .0017(5) .0012(5)
C13 .0296(8) .0255(7) .0255(7) -.0058(6) .0007(6) -.0015(6)
C14 .0252(7) .0248(7) .0237(7) -.0036(6) .0009(6) -.0017(5)
C15 .0213(6) .0240(7) .0209(6) -.0008(5) -.0020(5) -.0014(5)
O15 .0274(6) .0251(6) .0208(6) -.0025(4) -.0020(4) .0014(4)
C16 .0254(7) .0273(7) .0220(6) -.0001(6) .0016(5) .0011(5)
N16 .0274(7) .0277(6) .0191(6) -.0017(5) .0014(5) -.0002(5)
C17 .0380(9) .0303(8) .0267(7) -.0045(7) .0015(7) .0041(6)
C21 .0277(8) .0249(7) .0244(7) -.0015(6) -.0018(6) -.0020(6)
C22 .0331(8) .0270(8) .0274(7) -.0050(6) -.0009(6) -.0005(6)
C23 .0372(9) .0251(7) .0326(8) -.0058(7) -.0037(7) -.0027(6)
C24 .0397(10) .0269(8) .0288(8) .0013(6) -.0050(7) -.0061(6)
C25 .0374(9) .0346(9) .0270(7) -.0018(7) .0036(7) -.0056(6)
C26 .0314(8) .0295(8) .0279(7) -.0062(6) .0018(6) -.0032(6)
N1L .114(3) .0609(15) .0436(12) .0231(15) .0080(14) .0042(10)
C2L .0597(15) .0427(11) .0443(11) .0124(10) -.0011(11) .0039(9)
C3L .0561(15) .0525(14) .0580(14) .0154(12) -.0064(12) -.0124(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 O3 . 1.7098(14) y
Mo1 O2 . 1.7206(12) y
Mo1 O1 . 1.9074(5) y
Mo1 N16 . 2.1676(14) y
Mo1 N11 . 2.2216(13) y
Mo1 O15 3_655 2.2347(14) y
O1 Mo1 3_655 1.9074(5) ?
N11 C15 . 1.3476(19) y
N11 N12 . 1.3836(18) ?
N12 C16 . 1.3664(19) ?
N12 C13 . 1.373(2) y
C13 C14 . 1.364(2) y
C13 H13 . .9500 ?
C14 C15 . 1.460(2) y
C14 C21 . 1.473(2) ?
C15 O15 . 1.2790(19) y
O15 Mo1 3_655 2.2347(14) ?
C16 N16 . 1.297(2) y
C16 C17 . 1.490(2) ?
N16 H16 . .8800 ?
C17 H17A . .9800 ?
C17 H17B . .9800 ?
C17 H17C . .9800 ?
C21 C22 . 1.398(2) ?
C21 C26 . 1.405(2) ?
C22 C23 . 1.396(2) ?
C22 H22 . .9500 ?
C23 C24 . 1.393(3) ?
C23 H23 . .9500 ?
C24 C25 . 1.384(3) ?
C24 H24 . .9500 ?
C25 C26 . 1.390(2) ?
C25 H25 . .9500 ?
C26 H26 . .9500 ?
N1L C2L . 1.131(4) ?
C2L C3L . 1.442(4) ?
C3L H3L1 . .9800 ?
C3L H3L2 . .9800 ?
C3L H3L3 . .9800 ?