#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200196.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_2200196
loop_
_publ_author_name
'Lynn, Matthew A.'
'Selby, Hugh D.'
'Carducci, Michael D.'
'Bruck, Michael A.'
'Grittini, Carina'
'Lichtenberger, Dennis L.'
_publ_section_title
;
Tetrakis[\m-N,N'-bis(4-chlorophenyl)formamidinato-N:N']dimolybdenum(II)
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m57
_journal_page_last               m58
_journal_volume                  57
_journal_year                    2001
_chemical_formula_analytical     'C52 H36 Cl8 Mo2 N8'
_chemical_formula_iupac          '[Mo2 (C13 H9 Cl2 N2)4]'
_chemical_formula_moiety         'C52 H36 Cl8 Mo2 N8'
_chemical_formula_structural     '(C13 H9 Cl2 N2)4 Mo2'
_chemical_formula_sum            'C52 H36 Cl8 Mo2 N8'
_chemical_formula_weight         1248.37
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                106.61(3)
_cell_angle_beta                 92.04(3)
_cell_angle_gamma                114.55(3)
_cell_formula_units_Z            1
_cell_length_a                   10.347(2)
_cell_length_b                   11.496(2)
_cell_length_c                   12.569(3)
_cell_measurement_temperature    296.0(10)
_cell_volume                     1282.7(4)
_diffrn_ambient_temperature      23.0(10)
_exptl_crystal_density_diffrn    1.616
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               2200196
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 -.090740(17) .440239(17) -.063783(13) .03207(7) Uani d . 1 . . Mo
Cl1 -.30161(11) -.18371(9) -.54433(7) .0947(3) Uani d . 1 . . Cl
Cl3 -.24097(15) .16068(11) -.66765(7) .1148(4) Uani d . 1 . . Cl
N3 .02354(19) .49800(18) -.19250(14) .0392(4) Uani d . 1 . . N
N1 -.04335(19) .26818(18) -.10847(15) .0398(4) Uani d . 1 . . N
C2 .1618(2) .5846(2) -.16174(18) .0415(5) Uani d . 1 . . C
H2 .2160 .6096 -.2159 .050 Uiso calc R 1 . . H
C1 .0668(2) .2794(2) -.04261(18) .0430(5) Uani d . 1 . . C
H1 .0875 .2058 -.0540 .052 Uiso calc R 1 . . H
C11 -.1042(2) .1557(2) -.20989(18) .0407(5) Uani d . 1 . . C
C31 -.0335(2) .4263(2) -.30878(17) .0411(5) Uani d . 1 . . C
C12 -.0216(3) .1010(3) -.2711(2) .0577(6) Uani d . 1 . . C
H12A .0763 .1358 -.2436 .069 Uiso calc R 1 . . H
C35 -.2438(3) .2988(3) -.4557(2) .0635(7) Uani d . 1 . . C
H35A -.3423 .2664 -.4791 .076 Uiso calc R 1 . . H
C15 -.3099(3) -.0021(3) -.3560(2) .0613(7) Uani d . 1 . . C
H15A -.4074 -.0367 -.3848 .074 Uiso calc R 1 . . H
C16 -.2492(3) .1013(2) -.2538(2) .0521(6) Uani d . 1 . . C
H16A -.3070 .1350 -.2137 .063 Uiso calc R 1 . . H
C13 -.0831(3) -.0044(3) -.3722(2) .0647(7) Uani d . 1 . . C
H13A -.0272 -.0417 -.4112 .078 Uiso calc R 1 . . H
C32 .0471(3) .3923(3) -.3859(2) .0638(7) Uani d . 1 . . C
H32A .1451 .4217 -.3630 .077 Uiso calc R 1 . . H
C34 -.1614(4) .2674(3) -.5297(2) .0642(8) Uani d . 1 . . C
C33 -.0164(4) .3150(3) -.4971(2) .0761(9) Uani d . 1 . . C
H33A .0394 .2955 -.5493 .091 Uiso calc R 1 . . H
C36 -.1803(3) .3790(3) -.3459(2) .0523(6) Uani d . 1 . . C
H36A -.2364 .4020 -.2955 .063 Uiso calc R 1 . . H
C14 -.2258(3) -.0536(3) -.4147(2) .0599(7) Uani d . 1 . . C
Cl4 .84649(7) 1.02265(7) .06607(7) .0712(2) Uani d . 1 . . Cl
Cl2 .56040(8) .40108(10) .38273(7) .0755(2) Uani d . 1 . . Cl
N4 .22380(18) .63630(18) -.05369(14) .0377(4) Uani d . 1 . . N
N2 .14781(19) .39444(18) .03926(15) .0408(4) Uani d . 1 . . N
C41 .3708(2) .7349(2) -.02570(18) .0377(4) Uani d . 1 . . C
C21 .2465(2) .3908(2) .11889(18) .0388(5) Uani d . 1 . . C
C43 .5978(2) .8462(2) .1048(2) .0475(5) Uani d . 1 . . C
H43A .6511 .8597 .1721 .057 Uiso calc R 1 . . H
C26 .3940(3) .4623(3) .1259(2) .0482(5) Uani d . 1 . . C
H26A .4286 .5078 .0749 .058 Uiso calc R 1 . . H
C25 .4901(3) .4667(3) .2075(2) .0526(6) Uani d . 1 . . C
H25A .5890 .5156 .2120 .063 Uiso calc R 1 . . H
C22 .1980(3) .3224(3) .1944(2) .0541(6) Uani d . 1 . . C
H22A .0993 .2736 .1905 .065 Uiso calc R 1 . . H
C42 .4518(2) .7577(2) .07538(19) .0419(5) Uani d . 1 . . C
H42A .4071 .7125 .1243 .050 Uiso calc R 1 . . H
C46 .4384(3) .8104(2) -.0931(2) .0478(5) Uani d . 1 . . C
H46A .3851 .8023 -.1582 .057 Uiso calc R 1 . . H
C23 .2935(3) .3252(3) .2754(2) .0598(7) Uani d . 1 . . C
H23A .2597 .2778 .3253 .072 Uiso calc R 1 . . H
C44 .6622(2) .9136(2) .0326(2) .0468(5) Uani d . 1 . . C
C24 .4388(3) .3986(3) .2818(2) .0488(5) Uani d . 1 . . C
C45 .5837(3) .8974(2) -.0648(2) .0532(6) Uani d . 1 . . C
H45A .6285 .9452 -.1121 .064 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 .02872(10) .03397(11) .02740(10) .01083(7) .00068(6) .00676(7)
Cl1 .1102(7) .0721(5) .0520(4) .0181(5) .0033(4) -.0141(4)
Cl3 .1781(11) .1075(7) .0414(4) .0783(8) -.0351(5) -.0163(4)
N3 .0369(9) .0430(10) .0302(9) .0127(8) .0012(7) .0099(8)
N1 .0418(10) .0363(9) .0358(9) .0156(8) .0032(8) .0073(7)
C2 .0399(12) .0431(12) .0344(11) .0128(10) .0071(9) .0116(9)
C1 .0480(13) .0413(12) .0406(12) .0221(10) .0068(10) .0114(10)
C11 .0479(12) .0336(11) .0355(11) .0151(10) .0052(9) .0091(9)
C31 .0468(12) .0406(11) .0306(10) .0147(10) .0024(9) .0118(9)
C12 .0559(15) .0579(15) .0504(14) .0256(13) .0066(12) .0056(12)
C35 .0676(17) .0636(17) .0465(15) .0255(14) -.0163(13) .0086(13)
C15 .0542(15) .0538(15) .0530(15) .0119(12) -.0024(12) .0052(12)
C16 .0498(14) .0478(13) .0472(13) .0186(11) .0064(11) .0042(11)
C13 .078(2) .0611(16) .0506(15) .0344(15) .0167(14) .0054(13)
C32 .0559(16) .0771(19) .0451(14) .0268(14) .0078(12) .0054(13)
C34 .096(2) .0546(15) .0320(12) .0341(15) -.0129(13) .0024(11)
C33 .096(2) .087(2) .0397(14) .0454(19) .0168(15) .0046(14)
C36 .0509(14) .0570(15) .0392(12) .0202(12) -.0011(10) .0090(11)
C14 .0798(19) .0408(13) .0385(13) .0142(13) .0062(13) .0036(10)
Cl4 .0366(3) .0564(4) .0962(5) .0032(3) .0119(3) .0173(4)
Cl2 .0620(4) .1122(6) .0685(4) .0472(4) .0014(3) .0409(4)
N4 .0312(9) .0401(9) .0337(9) .0107(7) .0028(7) .0092(7)
N2 .0406(10) .0420(10) .0384(10) .0195(8) .0017(8) .0101(8)
C41 .0337(10) .0358(11) .0382(11) .0133(9) .0071(9) .0079(9)
C21 .0402(11) .0390(11) .0383(11) .0210(9) .0045(9) .0095(9)
C43 .0366(12) .0473(13) .0497(13) .0143(10) .0009(10) .0107(11)
C26 .0453(13) .0601(15) .0512(13) .0277(11) .0170(11) .0278(12)
C25 .0342(11) .0623(15) .0649(16) .0214(11) .0083(11) .0264(13)
C22 .0360(12) .0592(15) .0687(16) .0144(11) .0077(11) .0340(13)
C42 .0360(11) .0423(12) .0405(12) .0119(9) .0065(9) .0125(10)
C46 .0492(13) .0433(12) .0432(12) .0130(10) .0037(10) .0156(10)
C23 .0520(15) .0763(18) .0669(17) .0286(14) .0146(12) .0456(15)
C44 .0337(11) .0352(11) .0601(15) .0097(9) .0117(10) .0080(10)
C24 .0451(13) .0604(15) .0473(13) .0290(11) .0035(10) .0191(11)
C45 .0535(14) .0412(12) .0555(15) .0098(11) .0173(12) .0192(11)
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 Mo1 2_565 2.0899(12) yes
Mo1 N3 . 2.1342(19) yes
Mo1 N1 . 2.1585(18) yes
Mo1 N2 2_565 2.1602(18) yes
Mo1 N4 2_565 2.1751(18) yes
Cl1 C14 . 1.746(3) ?
Cl3 C34 . 1.741(3) ?
N3 C2 . 1.320(3) ?
N3 C31 . 1.418(3) ?
N1 C1 . 1.323(3) ?
N1 C11 . 1.420(3) ?
C2 N4 . 1.330(3) ?
C1 N2 . 1.323(3) ?
C11 C16 . 1.382(3) ?
C11 C12 . 1.391(3) ?
C31 C32 . 1.378(3) ?
C31 C36 . 1.393(3) ?
C12 C13 . 1.381(4) ?
C35 C34 . 1.358(4) ?
C35 C36 . 1.376(3) ?
C15 C14 . 1.369(4) ?
C15 C16 . 1.381(4) ?
C13 C14 . 1.366(4) ?
C32 C33 . 1.383(4) ?
C34 C33 . 1.365(5) ?
Cl4 C44 . 1.744(2) ?
Cl2 C24 . 1.741(2) ?
N4 C41 . 1.422(3) ?
N4 Mo1 2_565 2.1751(18) ?
N2 C21 . 1.426(3) ?
N2 Mo1 2_565 2.1602(18) ?
C41 C46 . 1.385(3) ?
C41 C42 . 1.392(3) ?
C21 C22 . 1.380(3) ?
C21 C26 . 1.386(3) ?
C43 C44 . 1.372(3) ?
C43 C42 . 1.387(3) ?
C26 C25 . 1.377(3) ?
C25 C24 . 1.370(3) ?
C22 C23 . 1.377(3) ?
C46 C45 . 1.377(3) ?
C23 C24 . 1.370(4) ?
C44 C45 . 1.367(4) ?