#------------------------------------------------------------------------------
#$Date: 2017-02-15 11:44:21 +0200 (Wed, 15 Feb 2017) $
#$Revision: 192131 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/23/4062382.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_4062382
loop_
_publ_author_name
'Wang, Baiquan'
'Zhu, Bolin'
'Xu, Shansheng'
'Zhou, Xiuzhong'
_publ_section_title
;
 Reactions of Doubly Bridged Biscyclopentadienes with Molybdenum
 (Tungsten) Carbonyl
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              4842
_journal_page_last               4852
_journal_paper_doi               10.1021/om034039z
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C21 H18 Mo2 N0 O6 Si'
_chemical_formula_weight         586.32
_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                 117.384(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.098(3)
_cell_length_b                   14.337(5)
_cell_length_c                   9.710(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1124.5(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.732
_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/m'
_cod_database_code               4062382
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
Mo1 Mo 0.75734(3) -0.130282(15) 0.24367(3) 0.03328(11) Uani 1 1 d . . .
Si1 Si 1.15751(12) -0.2500 0.39418(12) 0.0381(3) Uani 1 2 d S . .
O1 O 0.7956(3) -0.15241(16) 0.5781(3) 0.0718(7) Uani 1 1 d . . .
O2 O 0.5665(3) 0.03524(17) 0.2948(3) 0.0838(8) Uani 1 1 d . . .
O3 O 0.3856(3) -0.15325(16) 0.0022(3) 0.0755(7) Uani 1 1 d . . .
C1 C 0.7790(4) -0.15314(19) 0.4534(4) 0.0465(7) Uani 1 1 d . . .
C2 C 0.6379(4) -0.0257(2) 0.2756(4) 0.0522(8) Uani 1 1 d . . .
C3 C 0.5222(4) -0.1533(2) 0.0943(4) 0.0472(7) Uani 1 1 d . . .
C4 C 1.0248(3) -0.15344(19) 0.2729(3) 0.0372(6) Uani 1 1 d . . .
C5 C 1.0134(3) -0.05921(19) 0.3133(4) 0.0484(7) Uani 1 1 d . . .
H5A H 1.0838 -0.0302 0.4138 0.058 Uiso 1 1 calc R . .
C6 C 0.8942(4) -0.0126(2) 0.1815(4) 0.0564(9) Uani 1 1 d . . .
H6A H 0.8685 0.0541 0.1748 0.068 Uiso 1 1 calc R . .
C7 C 0.8334(3) -0.0757(2) 0.0564(4) 0.0518(8) Uani 1 1 d . . .
H7A H 0.7564 -0.0602 -0.0513 0.062 Uiso 1 1 calc R . .
C8 C 0.9095(3) -0.1638(2) 0.1093(3) 0.0381(6) Uani 1 1 d . . .
C9 C 0.8880(5) -0.2500 0.0118(4) 0.0413(9) Uani 1 2 d S . .
C10 C 1.0250(6) -0.2500 -0.0414(6) 0.0631(13) Uani 1 2 d SD . .
H10 H 1.135(3) -0.2500 0.044(4) 0.095 Uiso 1 2 d SD . .
H11 H 1.015(4) -0.3057(16) -0.100(4) 0.095 Uiso 1 1 d D . .
C11 C 0.7180(6) -0.2500 -0.1340(5) 0.0565(12) Uani 1 2 d SD . .
H12 H 0.627(4) -0.2500 -0.110(6) 0.085 Uiso 1 2 d SD . .
H13 H 0.710(4) -0.1993(17) -0.202(3) 0.085 Uiso 1 1 d D . .
C12 C 1.3650(6) -0.2500 0.3992(7) 0.0728(15) Uani 1 2 d SD . .
H14 H 1.369(7) -0.2500 0.302(4) 0.109 Uiso 1 2 d SD . .
H15 H 1.424(4) -0.1985(19) 0.463(4) 0.109 Uiso 1 1 d D . .
C13 C 1.1877(6) -0.2500 0.5966(5) 0.0562(12) Uani 1 2 d SD . .
H16 H 1.089(4) -0.2500 0.609(6) 0.084 Uiso 1 2 d SD . .
H17 H 1.235(4) -0.3041(16) 0.657(4) 0.084 Uiso 1 1 d 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 C2 1.958(3) . ?
Mo1 C1 1.980(3) . ?
Mo1 C3 1.983(3) . ?
Mo1 C6 2.335(3) . ?
Mo1 C4 2.341(3) . ?
Mo1 C5 2.340(3) . ?
Mo1 C8 2.347(3) . ?
Mo1 C7 2.357(3) . ?
Si1 C4 1.858(3) 4 ?
Si1 C4 1.858(3) . ?
Si1 C13 1.856(5) . ?
Si1 C12 1.866(5) . ?
O1 C1 1.150(4) . ?
O2 C2 1.154(3) . ?
O3 C3 1.150(3) . ?
C4 C5 1.424(4) . ?
C4 C8 1.454(4) . ?
C5 C6 1.409(4) . ?
C6 C7 1.407(4) . ?
C7 C8 1.418(4) . ?
C8 C9 1.515(3) . ?
C9 C8 1.515(3) 4 ?
C9 C11 1.543(6) . ?
C9 C10 1.553(5) . ?
