#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:36:07 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178523 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/27/4062702.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_4062702
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049523w
_journal_year                    2004
_chemical_formula_moiety         'C15 H13 Mo O6, B F4'
_chemical_formula_sum            'C15 H13 B F4 Mo O6'
_chemical_formula_weight         472.00
_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                90.00
_cell_angle_beta                 98.661(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8131(11)
_cell_length_b                   11.8309(11)
_cell_length_c                   12.6976(12)
_cell_measurement_temperature    115(2)
_cell_volume                     1754.4(3)
_diffrn_ambient_temperature      115(2)
_exptl_crystal_density_diffrn    1.787
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062702
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
Mo1 Mo 0.85256(2) 0.09813(2) 0.27038(2) 0.01791(8) Uani 1 1 d . . .
O5 O 0.77346(18) 0.04085(17) 0.40377(16) 0.0236(5) Uani 1 1 d . . .
O6 O 0.55677(18) 0.03038(18) 0.68604(17) 0.0265(5) Uani 1 1 d . . .
O4 O 0.63995(17) 0.16901(16) 0.41515(16) 0.0213(5) Uani 1 1 d . . .
O1 O 0.83913(19) 0.26988(19) 0.08159(18) 0.0289(6) Uani 1 1 d . . .
C13 C 0.5562(3) 0.2158(3) 0.4662(3) 0.0227(7) Uani 1 1 d . . .
O2 O 0.8472(2) 0.34092(19) 0.37521(19) 0.0330(6) Uani 1 1 d . . .
C3 C 0.9672(3) 0.0064(3) 0.1694(3) 0.0294(8) Uani 1 1 d . . .
H3 H 0.9519 0.0136 0.0941 0.035 Uiso 1 1 calc R . .
C2 C 1.0374(3) 0.0793(3) 0.2403(3) 0.0270(8) Uani 1 1 d . . .
H2 H 1.0782 0.1431 0.2206 0.032 Uiso 1 1 calc R . .
C12 C 0.5288(3) 0.1686(3) 0.5543(3) 0.0238(8) Uani 1 1 d . . .
H12 H 0.4703 0.2004 0.5887 0.029 Uiso 1 1 calc R . .
C6 C 0.8449(3) 0.2068(3) 0.1507(3) 0.0229(7) Uani 1 1 d . . .
C11 C 0.5883(3) 0.0699(2) 0.5963(2) 0.0203(7) Uani 1 1 d . . .
C14 C 0.5086(3) 0.3201(3) 0.4120(3) 0.0326(9) Uani 1 1 d . . .
H14A H 0.4458 0.3483 0.4471 0.049 Uiso 1 1 calc R . .
H14B H 0.4798 0.3032 0.3372 0.049 Uiso 1 1 calc R . .
H14C H 0.5688 0.3776 0.4159 0.049 Uiso 1 1 calc R . .
C7 C 0.8488(3) 0.2525(3) 0.3408(3) 0.0241(8) Uani 1 1 d . . .
C4 C 0.9243(3) -0.0781(2) 0.2303(3) 0.0290(8) Uani 1 1 d . . .
H4 H 0.8750 -0.1382 0.2035 0.035 Uiso 1 1 calc R . .
C9 C 0.6977(3) 0.0744(2) 0.4537(3) 0.0206(7) Uani 1 1 d . . .
C1 C 1.0359(3) 0.0404(3) 0.3452(3) 0.0281(8) Uani 1 1 d . . .
H1 H 1.0739 0.0740 0.4088 0.034 Uiso 1 1 calc R . .
C15 C 0.6265(3) -0.0585(3) 0.7418(3) 0.0305(8) Uani 1 1 d . . .
H15A H 0.6242 -0.1254 0.6960 0.046 Uiso 1 1 calc R . .
H15B H 0.5966 -0.0779 0.8074 0.046 Uiso 1 1 calc R . .
H15C H 0.7057 -0.0321 0.7595 0.046 Uiso 1 1 calc R . .
C5 C 0.9674(3) -0.0578(3) 0.3378(3) 0.0288(8) Uani 1 1 d . . .
H5 H 0.9527 -0.1029 0.3962 0.035 Uiso 1 1 calc R . .
C10 C 0.6705(3) 0.0230(3) 0.5453(2) 0.0208(7) Uani 1 1 d . . .
H10 H 0.7088 -0.0441 0.5720 0.025 Uiso 1 1 calc R . .
F1 F 0.23767(18) 0.09296(17) 0.01125(16) 0.0458(5) Uani 1 1 d . . .
F3 F 0.23158(18) 0.26643(16) -0.06384(16) 0.0411(5) Uani 1 1 d . . .
F4 F 0.09084(18) 0.21160(18) 0.02613(18) 0.0492(6) Uani 1 1 d . . .
F2 F 0.26719(19) 0.24817(17) 0.11632(17) 0.0472(6) Uani 1 1 d . . .
C8 C 0.6944(3) 0.0709(2) 0.1881(3) 0.0242(8) Uani 1 1 d . . .
B1 B 0.2071(3) 0.2042(3) 0.0239(3) 0.0289(9) Uani 1 1 d . . .
O3 O 0.6083(2) 0.05408(19) 0.1386(2) 0.0349(6) 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
Mo1 C6 1.982(3) . ?
Mo1 C8 2.024(3) . ?
Mo1 C7 2.037(3) . ?
Mo1 O5 2.163(2) . ?
Mo1 C3 2.275(3) . ?
Mo1 C2 2.283(3) . ?
Mo1 C1 2.333(3) . ?
Mo1 C4 2.335(3) . ?
Mo1 C5 2.372(3) . ?
O5 C9 1.237(3) . ?
O6 C11 1.336(3) . ?
O6 C15 1.452(4) . ?
O4 C9 1.362(3) . ?
O4 C13 1.378(3) . ?
O1 C6 1.146(3) . ?
C13 C12 1.333(4) . ?
C13 C14 1.481(4) . ?
O2 C7 1.135(3) . ?
C3 C4 1.404(4) . ?
C3 C2 1.419(5) . ?
C3 H3 0.9500 . ?
C2 C1 1.412(4) . ?
C2 H2 0.9500 . ?
C12 C11 1.424(4) . ?
C12 H12 0.9500 . ?
C11 C10 1.364(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C4 C5 1.404(5) . ?
C4 H4 0.9500 . ?
C9 C10 1.392(4) . ?
C1 C5 1.411(5) . ?
C1 H1 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C5 H5 0.9500 . ?
C10 H10 0.9500 . ?
F1 B1 1.380(4) . ?
F3 B1 1.402(4) . ?
F4 B1 1.381(4) . ?
F2 B1 1.378(5) . ?
C8 O3 1.130(4) . ?
