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#$Date: 2022-09-15 01:26:15 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/06/4060606.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_4060606
loop_
_publ_author_name
'O'Hare, Dermot'
'Jones, Simon'
'Roussel, Paul'
'Hascall, Tony'
_publ_section_title
;
New Monoalkylated Pentalene Ligands
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0507326
_journal_year                    2006
_chemical_formula_moiety         'C15 H8 Mn2 O6'
_chemical_formula_sum            'C15 H8 Mn2 O6'
_chemical_formula_weight         394.10
_chemical_name_common            'scj 328'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                88.334(2)
_cell_angle_beta                 81.164(2)
_cell_angle_gamma                65.199(2)
_cell_formula_units_Z            2
_cell_length_a                   6.7712(2)
_cell_length_b                   7.5109(3)
_cell_length_c                   16.5455(5)
_cell_measurement_temperature    150(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     754.21(5)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.735
_refine_diff_density_rms         0.078
_cod_database_code               4060606
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
Mn2 Mn 0.26250(9) 0.32883(8) 0.36394(3) 0.02509(16) Uani 1 1 d . . .
Mn1 Mn 0.18317(9) 0.66041(8) 0.15393(3) 0.02453(16) Uani 1 1 d . . .
O11 O 0.0030(6) 0.7878(4) 0.00117(18) 0.0443(8) Uani 1 1 d . . .
O15 O 0.4189(6) 0.2209(5) 0.52168(18) 0.0478(8) Uani 1 1 d . . .
O12 O 0.6149(5) 0.6542(5) 0.0847(2) 0.0482(8) Uani 1 1 d . . .
O16 O -0.1561(5) 0.3050(5) 0.4276(2) 0.0500(8) Uani 1 1 d . . .
C13 C 0.0665(7) 0.9108(6) 0.1930(2) 0.0331(8) Uani 1 1 d . . .
O14 O 0.4749(6) -0.0808(4) 0.29914(19) 0.0470(8) Uani 1 1 d . . .
C8 C 0.1109(6) 0.5622(5) 0.2777(2) 0.0249(7) Uani 1 1 d . . .
O13 O -0.0099(6) 1.0689(4) 0.2195(2) 0.0507(8) Uani 1 1 d . . .
C7 C 0.3324(6) 0.4287(5) 0.2400(2) 0.0235(7) Uani 1 1 d . . .
C1 C 0.3158(6) 0.3473(5) 0.1641(2) 0.0268(7) Uani 1 1 d . . .
C5 C 0.3589(7) 0.5640(5) 0.3583(2) 0.0319(8) Uani 1 1 d . . .
H5 H 0.4192 0.6002 0.3998 0.038 Uiso 1 1 calc R . .
C2 C 0.0863(6) 0.4253(5) 0.1596(2) 0.0282(8) Uani 1 1 d . . .
H2 H 0.0255 0.3884 0.1184 0.034 Uiso 1 1 calc R . .
C15 C 0.3579(7) 0.2616(6) 0.4598(2) 0.0334(9) Uani 1 1 d . . .
C11 C 0.0752(7) 0.7378(5) 0.0608(2) 0.0314(8) Uani 1 1 d . . .
C3 C -0.0394(6) 0.5651(5) 0.2244(2) 0.0283(8) Uani 1 1 d . . .
H3 H -0.1933 0.6452 0.2313 0.034 Uiso 1 1 calc R . .
C14 C 0.3929(7) 0.0775(6) 0.3257(2) 0.0304(8) Uani 1 1 d . . .
C16 C 0.0051(7) 0.3147(6) 0.4029(2) 0.0312(8) Uani 1 1 d . . .
C4 C 0.1297(7) 0.6405(5) 0.3538(2) 0.0304(8) Uani 1 1 d . . .
H4 H 0.0123 0.7261 0.3929 0.036 Uiso 1 1 calc R . .
C6 C 0.4858(6) 0.4261(5) 0.2923(2) 0.0264(7) Uani 1 1 d . . .
H6 H 0.6403 0.3481 0.2844 0.032 Uiso 1 1 calc R . .
C12 C 0.4446(7) 0.6596(6) 0.1116(2) 0.0330(9) Uani 1 1 d . . .
C20 C 0.4956(8) 0.1875(6) 0.1126(3) 0.0454(11) Uani 1 1 d . . .
H20A H 0.5343 0.0643 0.1414 0.068 Uiso 1 1 calc R . .
H20B H 0.6244 0.2176 0.1011 0.068 Uiso 1 1 calc R . .
H20C H 0.4477 0.1742 0.061 0.068 Uiso 1 1 calc R . .
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
Mn2 C15 1.784(4) . ?
Mn2 C14 1.800(4) . ?
Mn2 C16 1.808(4) . ?
Mn2 C5 2.120(4) . ?
Mn2 C6 2.133(4) . ?
Mn2 C4 2.139(4) . ?
Mn2 C7 2.214(4) . ?
Mn2 C8 2.227(3) . ?
Mn1 C11 1.785(4) . ?
Mn1 C12 1.798(5) . ?
Mn1 C13 1.801(4) . ?
Mn1 C3 2.112(4) . ?
Mn1 C2 2.122(4) . ?
Mn1 C1 2.149(3) . ?
Mn1 C8 2.209(4) . ?
Mn1 C7 2.214(3) . ?
O11 C11 1.151(4) . ?
O15 C15 1.148(5) . ?
O12 C12 1.155(5) . ?
O16 C16 1.137(5) . ?
C13 O13 1.148(5) . ?
O14 C14 1.148(5) . ?
C8 C3 1.439(5) . ?
C8 C4 1.450(5) . ?
C8 C7 1.460(5) . ?
C7 C6 1.444(5) . ?
C7 C1 1.452(5) . ?
C1 C2 1.426(5) . ?
C1 C20 1.471(5) . ?
C5 C4 1.424(6) . ?
C5 C6 1.426(5) . ?
C2 C3 1.419(5) . ?
