#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:10:35 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178495 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/06/4060605.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_4060605
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         'C17 H12 Mn2 O6'
_chemical_formula_sum            'C17 H12 Mn2 O6'
_chemical_formula_weight         422.15
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.0030(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.4102(7)
_cell_length_b                   6.7355(2)
_cell_length_c                   14.2396(5)
_cell_measurement_temperature    150(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     1660.67(10)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.688
_refine_diff_density_rms         0.071
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4060605
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
O12 O 0.23849(11) 0.5788(3) 1.06174(11) 0.0375(4) Uani 1 1 d . . .
O15 O 0.18431(11) 0.4316(3) 0.48851(11) 0.0382(4) Uani 1 1 d . . .
O16 O 0.06620(10) 0.8966(2) 0.63634(13) 0.0384(4) Uani 1 1 d . . .
O13 O 0.36086(11) 0.1241(2) 0.91708(11) 0.0363(4) Uani 1 1 d . . .
C15 C 0.15873(14) 0.4573(3) 0.55810(16) 0.0243(5) Uani 1 1 d . . .
C12 C 0.26549(14) 0.5578(3) 0.99214(15) 0.0251(5) Uani 1 1 d . . .
O14 O -0.03123(11) 0.3369(3) 0.58726(13) 0.0463(5) Uani 1 1 d . . .
O11 O 0.45394(11) 0.7010(3) 0.96146(12) 0.0403(4) Uani 1 1 d . . .
C20 C 0.36317(14) 0.4827(3) 0.66462(15) 0.0246(5) Uani 1 1 d . . .
H20 H 0.3408 0.5143 0.5987 0.029 Uiso 1 1 calc R . .
C13 C 0.34003(14) 0.2846(3) 0.90358(14) 0.0239(5) Uani 1 1 d . . .
C16 C 0.08681(13) 0.7360(3) 0.64830(15) 0.0244(5) Uani 1 1 d . . .
C14 C 0.02826(15) 0.3938(3) 0.61990(16) 0.0293(5) Uani 1 1 d . . .
C11 C 0.39577(15) 0.6352(3) 0.93039(15) 0.0260(5) Uani 1 1 d . . .
C22 C 0.37816(15) 0.2606(3) 0.66890(17) 0.0339(6) Uani 1 1 d . . .
H22A H 0.4025 0.2251 0.7318 0.051 Uiso 1 1 calc R . .
H22B H 0.4125 0.2242 0.6214 0.051 Uiso 1 1 calc R . .
H22C H 0.3291 0.1892 0.6563 0.051 Uiso 1 1 calc R . .
C21 C 0.43870(16) 0.5961(4) 0.6825(2) 0.0465(7) Uani 1 1 d . . .
H21A H 0.4288 0.7385 0.6739 0.07 Uiso 1 1 calc R . .
H21B H 0.4744 0.5515 0.638 0.07 Uiso 1 1 calc R . .
H21C H 0.4616 0.5714 0.7473 0.07 Uiso 1 1 calc R . .
Mn1 Mn 0.305149(19) 0.53438(4) 0.88098(2) 0.01810(11) Uani 1 1 d . . .
Mn2 Mn 0.119525(18) 0.48416(4) 0.67003(2) 0.01807(10) Uani 1 1 d . . .
C4 C 0.11965(13) 0.4709(3) 0.82022(14) 0.0214(5) Uani 1 1 d . . .
H4 H 0.0783 0.5223 0.8514 0.026 Uiso 1 1 calc R . .
C6 C 0.19203(12) 0.2585(3) 0.73419(13) 0.0180(4) Uani 1 1 d . . .
H6 H 0.206 0.1468 0.6989 0.022 Uiso 1 1 calc R . .
C3 C 0.23149(13) 0.7582(3) 0.81742(14) 0.0215(5) Uani 1 1 d . . .
H3 H 0.2175 0.8691 0.8532 0.026 Uiso 1 1 calc R . .
C1 C 0.30489(13) 0.5473(3) 0.72988(13) 0.0192(4) Uani 1 1 d . . .
C2 C 0.29771(13) 0.7409(3) 0.76864(13) 0.0222(5) Uani 1 1 d . . .
H2 H 0.3333 0.8458 0.7624 0.027 Uiso 1 1 calc R . .
C5 C 0.12502(13) 0.2772(3) 0.78225(14) 0.0216(5) Uani 1 1 d . . .
H5 H 0.0887 0.174 0.7882 0.026 Uiso 1 1 calc R . .
C8 C 0.18913(13) 0.5748(3) 0.80242(13) 0.0184(4) Uani 1 1 d . . .
C7 C 0.23521(12) 0.4419(3) 0.74893(13) 0.0161(4) 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
O12 C12 1.149(3) . ?
O15 C15 1.141(3) . ?
O16 C16 1.147(3) . ?
O13 C13 1.150(3) . ?
C15 Mn2 1.807(2) . ?
C12 Mn1 1.799(2) . ?
O14 C14 1.155(3) . ?
O11 C11 1.151(3) . ?
C20 C1 1.510(3) . ?
C20 C22 1.519(3) . ?
C20 C21 1.519(3) . ?
C13 Mn1 1.806(2) . ?
C16 Mn2 1.805(2) . ?
C14 Mn2 1.780(2) . ?
C11 Mn1 1.793(3) . ?
Mn1 C2 2.1135(19) . ?
Mn1 C3 2.120(2) . ?
Mn1 C1 2.1529(19) . ?
Mn1 C7 2.220(2) . ?
Mn1 C8 2.221(2) . ?
Mn2 C5 2.1152(19) . ?
Mn2 C6 2.120(2) . ?
Mn2 C4 2.140(2) . ?
Mn2 C8 2.218(2) . ?
Mn2 C7 2.220(2) . ?
C4 C5 1.419(3) . ?
C4 C8 1.443(3) . ?
C6 C5 1.419(3) . ?
C6 C7 1.450(3) . ?
C3 C2 1.412(3) . ?
C3 C8 1.443(3) . ?
C1 C2 1.426(3) . ?
C1 C7 1.456(3) . ?
C8 C7 1.467(3) . ?
