#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/30/4063040.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_4063040
loop_
_publ_author_name
'Thomas H. Holovics'
'Stephan F. Deplazes'
'Masaharu Toriyama'
'Douglas R. Powell'
'Gerald H. Lushington'
'Mikhail Barybin'
_publ_section_title
;
 Organometallic Isocyanocyclopentadienides:  A Combined Synthetic,
 Spectroscopic, Structural, Electrochemical, and Theoretical Investigation
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049842n
_journal_year                    2004
_chemical_formula_moiety         'C54 H24 Cr Mn6 N6 O18'
_chemical_formula_sum            'C54 H24 Cr Mn6 N6 O18'
_chemical_formula_weight         1426.43
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.215(4)
_cell_angle_beta                 91.765(4)
_cell_angle_gamma                93.017(4)
_cell_formula_units_Z            2
_cell_length_a                   12.422(3)
_cell_length_b                   12.638(3)
_cell_length_c                   16.810(3)
_cell_measurement_temperature    100(2)
_cell_volume                     2626.6(10)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.804
_cod_database_code               4063040
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.25276(3) 0.49006(3) 0.747428(19) 0.01309(10) Uani 1 1 d . . .
Mn1 Mn 0.02322(3) 0.09149(3) 0.81865(2) 0.01617(10) Uani 1 1 d . . .
Mn2 Mn 0.39037(3) 0.76589(3) 1.01159(2) 0.01860(10) Uani 1 1 d . . .
Mn3 Mn 0.67608(3) 0.36150(3) 0.62379(2) 0.01783(10) Uani 1 1 d . . .
Mn4 Mn 0.45706(3) 0.93716(3) 0.68341(2) 0.01926(10) Uani 1 1 d . . .
Mn5 Mn 0.09217(3) 0.22269(3) 0.47293(2) 0.01579(10) Uani 1 1 d . . .
Mn6 Mn -0.14872(3) 0.66276(3) 0.88322(2) 0.01696(10) Uani 1 1 d . . .
N1 N 0.21874(16) 0.25349(15) 0.78623(13) 0.0235(5) Uani 1 1 d . . .
N2 N 0.39242(17) 0.55158(16) 0.90054(12) 0.0233(5) Uani 1 1 d . . .
N3 N 0.44192(16) 0.44334(18) 0.63671(12) 0.0252(5) Uani 1 1 d . . .
N4 N 0.31001(17) 0.72613(16) 0.72177(12) 0.0243(5) Uani 1 1 d . . .
N5 N 0.10893(16) 0.42446(16) 0.59588(12) 0.0214(4) Uani 1 1 d . . .
N6 N 0.05420(16) 0.52803(15) 0.85215(11) 0.0193(4) Uani 1 1 d . . .
C1 C 0.23491(18) 0.34151(18) 0.77128(13) 0.0170(5) Uani 1 1 d . . .
C2 C 0.34224(18) 0.52507(17) 0.84108(14) 0.0168(5) Uani 1 1 d . . .
C3 C 0.37246(19) 0.45956(18) 0.68049(13) 0.0180(5) Uani 1 1 d . . .
C4 C 0.28169(18) 0.63563(18) 0.72854(13) 0.0173(5) Uani 1 1 d . . .
C5 C 0.16055(18) 0.45227(17) 0.65436(14) 0.0168(5) Uani 1 1 d . . .
C6 C 0.12873(19) 0.51650(17) 0.81160(13) 0.0159(5) Uani 1 1 d . . .
C11 C 0.18499(18) 0.14799(17) 0.79320(14) 0.0180(5) Uani 1 1 d . . .
C12 C 0.18686(19) 0.0957(2) 0.86474(15) 0.0246(5) Uani 1 1 d . . .
H12 H 0.2142 0.1269 0.9184 0.029 Uiso 1 1 calc R . .
C13 C 0.1475(2) -0.0111(2) 0.84517(17) 0.0316(7) Uani 1 1 d . . .
H13 H 0.1427 -0.0687 0.8829 0.038 Uiso 1 1 calc R . .
C14 C 0.1222(2) -0.0232(2) 0.76271(17) 0.0304(6) Uani 1 1 d . . .
H14 H 0.0957 -0.0908 0.7320 0.036 Uiso 1 1 calc R . .
C15 C 0.14318(19) 0.07586(18) 0.73004(15) 0.0218(5) Uani 1 1 d . . .
H15 H 0.1347 0.0906 0.6726 0.026 Uiso 1 1 calc R . .
C16 C -0.03005(19) 0.21533(19) 0.79364(14) 0.0205(5) Uani 1 1 d . . .
O16 O -0.06052(15) 0.29489(14) 0.77666(11) 0.0308(4) Uani 1 1 d . . .
C17 C -0.0346(2) 0.10095(18) 0.91568(15) 0.0212(5) Uani 1 1 d . . .
O17 O -0.07014(16) 0.10728(14) 0.97732(10) 0.0316(4) Uani 1 1 d . . .
C18 C -0.0950(2) 0.01485(19) 0.77741(14) 0.0240(5) Uani 1 1 d . . .
O18 O -0.16815(15) -0.03634(15) 0.75171(11) 0.0328(4) Uani 1 1 d . . .
C21 C 0.45007(18) 0.62236(18) 0.95462(13) 0.0180(5) Uani 1 1 d . . .
C22 C 0.45562(19) 0.61731(18) 1.03855(14) 0.0200(5) Uani 1 1 d . . .
H22 H 0.4199 0.5613 1.0693 0.024 Uiso 1 1 calc R . .
C23 C 0.5258(2) 0.7038(2) 1.07061(16) 0.0243(5) Uani 1 1 d . . .
H23 H 0.5483 0.7191 1.1281 0.029 Uiso 1 1 calc R . .
C24 C 0.56199(19) 0.7609(2) 1.00703(16) 0.0260(6) Uani 1 1 d . . .
H24 H 0.6143 0.8242 1.0119 0.031 Uiso 1 1 calc R . .
C25 C 0.51440(19) 0.71279(19) 0.93455(15) 0.0238(5) Uani 1 1 d . . .
H25 H 0.5277 0.7349 0.8796 0.029 Uiso 1 1 calc R . .
C26 C 0.2704(2) 0.74668(18) 0.94802(15) 0.0219(5) Uani 1 1 d . . .
O26 O 0.19730(14) 0.73768(14) 0.90456(11) 0.0282(4) Uani 1 1 d . . .
C27 C 0.3166(2) 0.7884(2) 1.10069(16) 0.0320(6) Uani 1 1 d . . .
O27 O 0.27008(19) 0.8047(2) 1.15787(12) 0.0538(7) Uani 1 1 d . . .
C28 C 0.3886(2) 0.9039(2) 0.99465(15) 0.0238(5) Uani 1 1 d . . .
O28 O 0.38152(15) 0.99116(14) 0.98200(12) 0.0350(5) Uani 1 1 d . . .
C31 C 0.52377(19) 0.4177(2) 0.58678(14) 0.0200(5) Uani 1 1 d . . .
C32 C 0.60883(19) 0.4895(2) 0.56592(14) 0.0234(5) Uani 1 1 d . . .
H32 H 0.6186 0.5669 0.5833 0.028 Uiso 1 1 calc R . .
C33 C 0.6731(2) 0.4313(2) 0.51151(14) 0.0289(6) Uani 1 1 d . . .
H33 H 0.7373 0.4607 0.4843 0.035 Uiso 1 1 calc R . .
C34 C 0.6289(2) 0.3267(2) 0.50048(15) 0.0330(6) Uani 1 1 d . . .
H34 H 0.6571 0.2689 0.4643 0.040 Uiso 1 1 calc R . .
C35 C 0.5366(2) 0.3164(2) 0.54718(14) 0.0256(6) Uani 1 1 d . . .
H35 H 0.4875 0.2514 0.5494 0.031 Uiso 1 1 calc R . .
C36 C 0.6322(2) 0.37087(19) 0.72464(15) 0.0238(5) Uani 1 1 d . . .
O36 O 0.60199(17) 0.37891(15) 0.78804(10) 0.0352(5) Uani 1 1 d . . .
C37 C 0.8027(2) 0.4294(2) 0.65553(14) 0.0225(5) Uani 1 1 d . . .
O37 O 0.88116(15) 0.47714(15) 0.67580(11) 0.0309(4) Uani 1 1 d . . .
C38 C 0.7243(2) 0.2304(2) 0.63523(15) 0.0264(6) Uani 1 1 d . . .
O38 O 0.75191(17) 0.14726(15) 0.64245(13) 0.0400(5) Uani 1 1 d . . .
C41 C 0.39969(19) 0.79691(18) 0.74108(14) 0.0208(5) Uani 1 1 d . . .
C42 C 0.4013(2) 0.88857(19) 0.79488(14) 0.0225(5) Uani 1 1 d . . .
H42 H 0.3388 0.9163 0.8245 0.027 Uiso 1 1 calc R . .
C43 C 0.5115(2) 0.9289(2) 0.80370(14) 0.0259(6) Uani 1 1 d . . .
H43 H 0.5391 0.9906 0.8406 0.031 Uiso 1 1 calc R . .
C44 C 0.5744(2) 0.8658(2) 0.75401(16) 0.0273(6) Uani 1 1 d . . .
H44 H 0.6544 0.8747 0.7495 0.033 Uiso 1 1 calc R . .
C45 C 0.5051(2) 0.7831(2) 0.71333(16) 0.0264(6) Uani 1 1 d . . .
H45 H 0.5276 0.7244 0.6753 0.032 Uiso 1 1 calc R . .
C46 C 0.3358(2) 0.9359(2) 0.62273(15) 0.0261(6) Uani 1 1 d . . .
O46 O 0.25640(16) 0.93483(16) 0.58526(11) 0.0356(5) Uani 1 1 d . . .
C47 C 0.4590(2) 1.0803(2) 0.70114(15) 0.0265(6) Uani 1 1 d . . .
O47 O 0.45947(17) 1.17008(15) 0.71534(13) 0.0401(5) Uani 1 1 d . . .
C48 C 0.5423(2) 0.9425(2) 0.59894(16) 0.0310(6) Uani 1 1 d . . .
O48 O 0.59726(18) 0.94304(19) 0.54551(13) 0.0498(6) Uani 1 1 d . . .
C51 C 0.04251(18) 0.35762(18) 0.54481(13) 0.0171(5) Uani 1 1 d . . .
C52 C 0.01745(19) 0.37057(19) 0.46380(14) 0.0209(5) Uani 1 1 d . . .
H52 H 0.0442 0.4307 0.4328 0.025 Uiso 1 1 calc R . .
C53 C -0.0568(2) 0.2864(2) 0.43533(15) 0.0254(6) Uani 1 1 d . . .
H53 H -0.0915 0.2762 0.3806 0.030 Uiso 1 1 calc R . .
C54 C -0.0760(2) 0.2214(2) 0.49906(15) 0.0252(5) Uani 1 1 d . . .
H54 H -0.1263 0.1568 0.4966 0.030 Uiso 1 1 calc R . .
C55 C -0.01497(19) 0.26368(19) 0.56704(14) 0.0205(5) Uani 1 1 d . . .
H55 H -0.0152 0.2360 0.6212 0.025 Uiso 1 1 calc R . .
C56 C 0.2051(2) 0.20378(19) 0.53938(14) 0.0220(5) Uani 1 1 d . . .
O56 O 0.27655(15) 0.19628(15) 0.58293(11) 0.0315(4) Uani 1 1 d . . .
C57 C 0.1832(2) 0.25081(19) 0.39547(15) 0.0229(5) Uani 1 1 d . . .
O57 O 0.24385(15) 0.27022(15) 0.34788(11) 0.0317(4) Uani 1 1 d . . .
C58 C 0.0756(2) 0.08486(19) 0.43727(14) 0.0233(5) Uani 1 1 d . . .
O58 O 0.06102(16) -0.00236(14) 0.41396(11) 0.0354(5) Uani 1 1 d . . .
C61 C -0.02685(19) 0.55152(18) 0.90285(14) 0.0175(5) Uani 1 1 d . . .
C62 C -0.13079(19) 0.49774(18) 0.90120(14) 0.0199(5) Uani 1 1 d . . .
H62 H -0.1571 0.4355 0.8643 0.024 Uiso 1 1 calc R . .
C63 C -0.1876(2) 0.54596(19) 0.96551(14) 0.0231(5) Uani 1 1 d . . .
H63 H -0.2619 0.5236 0.9812 0.028 Uiso 1 1 calc R . .
C64 C -0.1204(2) 0.62776(19) 1.00474(14) 0.0225(5) Uani 1 1 d . . .
H64 H -0.1394 0.6734 1.0529 0.027 Uiso 1 1 calc R . .
C65 C -0.0205(2) 0.63347(19) 0.96633(14) 0.0202(5) Uani 1 1 d . . .
H65 H 0.0436 0.6823 0.9826 0.024 Uiso 1 1 calc R . .
C66 C -0.0715(2) 0.71033(19) 0.80291(14) 0.0224(5) Uani 1 1 d . . .
O66 O -0.01789(15) 0.73913(15) 0.75370(10) 0.0305(4) Uani 1 1 d . . .
C67 C -0.2693(2) 0.63497(19) 0.82117(15) 0.0226(5) Uani 1 1 d . . .
O67 O -0.34668(15) 0.61355(15) 0.78306(11) 0.0302(4) Uani 1 1 d . . .
C68 C -0.1853(2) 0.79563(19) 0.91161(14) 0.0225(5) Uani 1 1 d . . .
O68 O -0.20804(17) 0.88069(14) 0.92998(11) 0.0347(5) Uani 1 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 C4 1.907(2) . ?
Cr1 C2 1.910(2) . ?
Cr1 C5 1.926(2) . ?
Cr1 C3 1.930(2) . ?
Cr1 C6 1.937(2) . ?
Cr1 C1 1.951(2) . ?
Mn1 C17 1.801(2) . ?
Mn1 C16 1.804(3) . ?
Mn1 C18 1.807(3) . ?
Mn1 C13 2.125(3) . ?
Mn1 C14 2.135(2) . ?
Mn1 C15 2.145(2) . ?
Mn1 C12 2.150(3) . ?
Mn1 C11 2.163(2) . ?
Mn2 C28 1.788(3) . ?
Mn2 C27 1.793(3) . ?
Mn2 C26 1.802(3) . ?
Mn2 C24 2.140(2) . ?
Mn2 C23 2.141(3) . ?
Mn2 C25 2.146(2) . ?
Mn2 C22 2.157(2) . ?
Mn2 C21 2.165(2) . ?
Mn3 C36 1.794(2) . ?
Mn3 C37 1.798(3) . ?
Mn3 C38 1.812(3) . ?
Mn3 C32 2.141(2) . ?
Mn3 C33 2.141(2) . ?
Mn3 C34 2.144(3) . ?
Mn3 C31 2.146(2) . ?
Mn3 C35 2.154(3) . ?
Mn4 C46 1.792(3) . ?
Mn4 C48 1.800(3) . ?
Mn4 C47 1.810(3) . ?
Mn4 C43 2.124(2) . ?
Mn4 C44 2.130(3) . ?
Mn4 C42 2.138(2) . ?
Mn4 C45 2.156(2) . ?
Mn4 C41 2.180(2) . ?
Mn5 C57 1.794(2) . ?
Mn5 C58 1.799(3) . ?
Mn5 C56 1.803(3) . ?
Mn5 C52 2.143(2) . ?
Mn5 C51 2.145(2) . ?
Mn5 C54 2.147(2) . ?
Mn5 C55 2.150(2) . ?
Mn5 C53 2.152(3) . ?
Mn6 C68 1.797(3) . ?
Mn6 C66 1.801(2) . ?
Mn6 C67 1.803(3) . ?
Mn6 C63 2.143(2) . ?
Mn6 C64 2.144(2) . ?
Mn6 C65 2.151(2) . ?
Mn6 C62 2.151(2) . ?
Mn6 C61 2.154(2) . ?
N1 C1 1.167(3) . ?
N1 C11 1.391(3) . ?
N2 C2 1.179(3) . ?
N2 C21 1.383(3) . ?
N3 C3 1.168(3) . ?
N3 C31 1.375(3) . ?
N4 C4 1.193(3) . ?
N4 C41 1.406(3) . ?
N5 C5 1.178(3) . ?
N5 C51 1.381(3) . ?
N6 C6 1.175(3) . ?
N6 C61 1.369(3) . ?
C11 C12 1.414(3) . ?
C11 C15 1.415(3) . ?
C12 C13 1.423(4) . ?
C12 H12 1.0000 . ?
C13 C14 1.407(4) . ?
C13 H13 1.0000 . ?
C14 C15 1.419(3) . ?
C14 H14 1.0000 . ?
C15 H15 1.0000 . ?
C16 O16 1.145(3) . ?
C17 O17 1.138(3) . ?
C18 O18 1.142(3) . ?
C21 C22 1.417(3) . ?
C21 C25 1.427(3) . ?
C22 C23 1.425(3) . ?
C22 H22 1.0000 . ?
C23 C24 1.405(4) . ?
C23 H23 1.0000 . ?
C24 C25 1.419(4) . ?
C24 H24 1.0000 . ?
C25 H25 1.0000 . ?
C26 O26 1.143(3) . ?
C27 O27 1.148(3) . ?
C28 O28 1.146(3) . ?
C31 C35 1.419(4) . ?
C31 C32 1.425(3) . ?
C32 C33 1.422(4) . ?
C32 H32 1.0000 . ?
C33 C34 1.402(4) . ?
C33 H33 1.0000 . ?
C34 C35 1.415(4) . ?
C34 H34 1.0000 . ?
C35 H35 1.0000 . ?
C36 O36 1.140(3) . ?
C37 O37 1.148(3) . ?
C38 O38 1.136(3) . ?
C41 C42 1.415(3) . ?
C41 C45 1.418(3) . ?
C42 C43 1.434(3) . ?
C42 H42 1.0000 . ?
C43 C44 1.397(4) . ?
C43 H43 1.0000 . ?
C44 C45 1.438(4) . ?
C44 H44 1.0000 . ?
C45 H45 1.0000 . ?
C46 O46 1.153(3) . ?
C47 O47 1.142(3) . ?
C48 O48 1.145(3) . ?
C51 C52 1.411(3) . ?
C51 C55 1.432(3) . ?
C52 C53 1.416(4) . ?
C52 H52 1.0000 . ?
C53 C54 1.415(4) . ?
C53 H53 1.0000 . ?
C54 C55 1.407(4) . ?
C54 H54 1.0000 . ?
C55 H55 1.0000 . ?
C56 O56 1.146(3) . ?
C57 O57 1.147(3) . ?
C58 O58 1.146(3) . ?
C61 C62 1.426(3) . ?
C61 C65 1.429(3) . ?
C62 C63 1.426(3) . ?
C62 H62 1.0000 . ?
C63 C64 1.405(4) . ?
C63 H63 1.0000 . ?
C64 C65 1.418(3) . ?
C64 H64 1.0000 . ?
C65 H65 1.0000 . ?
C66 O66 1.146(3) . ?
C67 O67 1.148(3) . ?
C68 O68 1.149(3) . ?
