#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:40:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178747 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/01/4100123.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_4100123
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja050817y
_journal_year                    2005
_chemical_formula_sum            'C23 H18 Mn O2 P'
_chemical_formula_weight         412.28
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.6597(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.8819(1)
_cell_length_b                   10.2680(1)
_cell_length_c                   10.9361(1)
_cell_measurement_temperature    150(2)
_cell_volume                     944.939(17)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.449
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4100123
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
Mn1 Mn 0.24762(3) 0.2500 0.63767(2) 0.01826(10) Uani 1 2 d S . .
P1 P 0.48556(5) 0.2500 0.61717(4) 0.01669(12) Uani 1 2 d S . .
O1 O 0.13474(13) 0.04366(11) 0.44440(10) 0.0349(3) Uani 1 1 d . . .
C1 C 0.60522(15) 0.11085(13) 0.68709(13) 0.0213(3) Uani 1 1 d . . .
H1 H 0.5763(18) 0.0388(17) 0.6353(16) 0.022(4) Uiso 1 1 d . . .
C2 C 0.71593(15) 0.09374(13) 0.80150(13) 0.0222(3) Uani 1 1 d . . .
H2 H 0.7558(18) 0.0052(17) 0.8226(16) 0.024(4) Uiso 1 1 d . . .
C3 C 0.78809(14) 0.18105(13) 0.91096(12) 0.0189(3) Uani 1 1 d . . .
C4 C 0.86916(15) 0.11670(15) 1.02673(13) 0.0236(3) Uani 1 1 d . . .
H4 H 0.8707(17) 0.0249(18) 1.0249(15) 0.022(4) Uiso 1 1 d . . .
C5 C 0.94669(16) 0.18271(16) 1.13953(13) 0.0284(3) Uani 1 1 d . . .
H5 H 0.9964(19) 0.1366(18) 1.2126(17) 0.032(4) Uiso 1 1 d . . .
C6 C 0.5123(2) 0.2500 0.45764(17) 0.0206(4) Uani 1 2 d S . .
C7 C 0.3861(2) 0.2500 0.34230(18) 0.0218(4) Uani 1 2 d S . .
H7 H 0.2799 0.2500 0.3442 0.026 Uiso 1 2 calc SR . .
C8 C 0.4147(3) 0.2500 0.22441(19) 0.0282(4) Uani 1 2 d S . .
H8 H 0.3282 0.2500 0.1461 0.034 Uiso 1 2 calc SR . .
C9 C 0.5690(3) 0.2500 0.2211(2) 0.0377(5) Uani 1 2 d S . .
H9 H 0.5886 0.2500 0.1407 0.045 Uiso 1 2 calc SR . .
C10 C 0.6945(3) 0.2500 0.3352(2) 0.0467(7) Uani 1 2 d S . .
H10 H 0.8006 0.2500 0.3329 0.056 Uiso 1 2 calc SR . .
C11 C 0.6669(2) 0.2500 0.4523(2) 0.0360(5) Uani 1 2 d S . .
H11 H 0.7541 0.2500 0.5301 0.043 Uiso 1 2 calc SR . .
C12 C 0.18077(15) 0.12503(14) 0.52067(13) 0.0233(3) Uani 1 1 d . . .
C13 C 0.10590(17) 0.31827(16) 0.74967(14) 0.0299(3) Uani 1 1 d . . .
H13 H 0.022(2) 0.376(2) 0.7179(19) 0.042(5) Uiso 1 1 d . . .
C14 C 0.26518(19) 0.13855(16) 0.80700(14) 0.0319(3) Uani 1 1 d . . .
H14 H 0.297(2) 0.053(2) 0.8200(18) 0.038(5) Uiso 1 1 d . . .
C15 C 0.3619(2) 0.2500 0.84243(19) 0.0325(5) Uani 1 2 d S . .
H15 H 0.474(4) 0.2500 0.879(3) 0.060(9) Uiso 1 2 d S . .
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
Mn1 C12 1.7749(14) . ?
Mn1 C12 1.7749(14) 4_565 ?
Mn1 C13 2.1360(13) 4_565 ?
Mn1 C13 2.1360(13) . ?
Mn1 C14 2.1397(14) 4_565 ?
Mn1 C14 2.1397(14) . ?
Mn1 C15 2.142(2) . ?
Mn1 P1 2.1954(5) . ?
P1 C1 1.7988(13) 4_565 ?
P1 C1 1.7988(13) . ?
P1 C6 1.8346(18) . ?
O1 C12 1.1588(18) . ?
C1 C2 1.3327(18) . ?
C1 H1 0.917(18) . ?
C2 C3 1.4685(18) . ?
C2 H2 0.976(17) . ?
C3 C4 1.4052(18) . ?
C3 C3 1.416(3) 4_565 ?
C4 C5 1.383(2) . ?
C4 H4 0.943(18) . ?
C5 C5 1.382(3) 4_565 ?
C5 H5 0.912(18) . ?
C6 C11 1.393(3) . ?
C6 C7 1.394(3) . ?
C7 C8 1.392(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.382(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.382(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C13 C13 1.402(3) 4_565 ?
C13 C14 1.422(2) 4_565 ?
C13 H13 0.93(2) . ?
C14 C15 1.409(2) . ?
C14 C13 1.422(2) 4_565 ?
C14 H14 0.92(2) . ?
C15 C14 1.409(2) 4_565 ?
C15 H15 0.95(3) . ?
