#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/05/4100529.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_4100529
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0527370
_journal_year                    2005
_chemical_formula_sum            'C15 H8 B F4 Mn O3'
_chemical_formula_weight         377.96
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.4257(10)
_cell_length_b                   7.8816(5)
_cell_length_c                   11.0119(6)
_cell_measurement_temperature    298(2)
_cell_volume                     1512.40(15)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_meas      0
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               4100529
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, 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
Mn1 Mn 0.168139(18) 0.27349(3) 0.73934(6) 0.07386(15) Uani 1 1 d . . .
C1 C -0.03838(19) 0.1513(5) 0.6595(4) 0.1055(11) Uani 1 1 d . . .
H1 H -0.0778 0.0747 0.6442 0.127 Uiso 1 1 calc R . .
C2 C 0.0052(2) 0.2269(4) 0.5690(4) 0.0993(11) Uani 1 1 d . . .
H2 H 0.0017 0.2118 0.4855 0.119 Uiso 1 1 calc R . .
C3 C 0.11825(16) 0.4537(3) 0.5999(3) 0.0805(7) Uani 1 1 d . . .
H3 H 0.1295 0.4727 0.5184 0.097 Uiso 1 1 calc R . .
C4 C 0.15533(19) 0.5308(4) 0.6934(3) 0.0862(9) Uani 1 1 d . . .
H4 H 0.1948 0.6020 0.6683 0.103 Uiso 1 1 calc R . .
C5 C 0.1470(2) 0.5256(4) 0.8118(3) 0.0698(7) Uani 1 1 d . . .
H5 H 0.1778 0.5878 0.8645 0.084 Uiso 1 1 calc R . .
C6 C 0.06326(18) 0.3677(4) 0.9690(3) 0.1078(12) Uani 1 1 d . . .
H6 H 0.0888 0.4157 1.0347 0.129 Uiso 1 1 calc R . .
C7 C 0.0067(3) 0.2567(4) 0.9892(3) 0.1015(13) Uani 1 1 d . . .
H7 H -0.0058 0.2324 1.0694 0.122 Uiso 1 1 calc R . .
C8 C -0.03551(19) 0.1734(4) 0.8966(4) 0.0962(11) Uani 1 1 d . . .
H8 H -0.0754 0.0998 0.9160 0.115 Uiso 1 1 calc R . .
C9 C -0.01638(16) 0.2036(3) 0.7786(4) 0.0879(11) Uani 1 1 d . . .
C10 C 0.04312(12) 0.3249(3) 0.7652(2) 0.0575(6) Uani 1 1 d . . .
C11 C 0.06100(16) 0.3423(3) 0.6405(3) 0.0759(8) Uani 1 1 d . . .
C12 C 0.08405(16) 0.4116(3) 0.8551(2) 0.0724(7) Uani 1 1 d . . .
C13 C 0.14514(15) 0.0509(4) 0.7296(6) 0.1519(19) Uani 1 1 d . . .
O1 O 0.12717(15) -0.0845(3) 0.7239(7) 0.265(3) Uani 1 1 d . . .
C14 C 0.2476(3) 0.2419(5) 0.6409(4) 0.1077(14) Uani 1 1 d . . .
O2 O 0.29623(19) 0.2349(4) 0.5675(3) 0.1450(13) Uani 1 1 d . . .
C15 C 0.2359(2) 0.2401(4) 0.8627(3) 0.0757(9) Uani 1 1 d . . .
O3 O 0.2751(2) 0.2219(4) 0.9379(3) 0.1385(12) Uani 1 1 d . . .
B1 B 0.1522(2) 0.2570(8) 0.2826(3) 0.111(2) Uani 1 1 d . . .
F1 F 0.1726(2) 0.1938(7) 0.1781(3) 0.226(2) Uani 1 1 d . . .
F2 F 0.07944(15) 0.3065(4) 0.2826(3) 0.1859(12) Uani 1 1 d . . .
F3 F 0.16270(17) 0.1738(5) 0.3739(3) 0.1725(11) Uani 1 1 d . . .
F4 F 0.1957(2) 0.3918(4) 0.2986(5) 0.291(3) 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
Mn1 C14 1.776(6) . ?
Mn1 C13 1.803(3) . ?
Mn1 C15 1.819(4) . ?
Mn1 C4 2.102(3) . ?
Mn1 C5 2.173(3) . ?
Mn1 C12 2.227(2) . ?
Mn1 C11 2.228(3) . ?
Mn1 C10 2.234(2) . ?
Mn1 C3 2.266(3) . ?
C1 C2 1.387(5) . ?
C1 C9 1.427(5) . ?
C2 C11 1.546(4) . ?
C3 C4 1.359(4) . ?
C3 C11 1.402(4) . ?
C4 C5 1.312(4) . ?
C5 C12 1.497(5) . ?
C6 C7 1.337(5) . ?
C6 C12 1.351(4) . ?
C7 C8 1.418(5) . ?
C8 C9 1.362(5) . ?
C9 C10 1.418(4) . ?
C10 C12 1.399(3) . ?
C10 C11 1.415(4) . ?
C13 O1 1.114(3) . ?
C14 O2 1.173(6) . ?
C15 O3 1.083(4) . ?
B1 F3 1.214(6) . ?
B1 F1 1.304(5) . ?
B1 F4 1.317(5) . ?
B1 F2 1.326(5) . ?
