#------------------------------------------------------------------------------
#$Date: 2018-08-18 23:30:02 +0300 (Sat, 18 Aug 2018) $
#$Revision: 209916 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/10/4061023.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_4061023
loop_
_publ_author_name
'Braunschweig, Holger'
'Radacki, Krzysztof'
'Rais, Daniela'
'Seeler, Fabian'
_publ_section_title
;
 Preparation and Structural Characterization of Transition Metal Complexes
 Featuring the Ferrocenyl(bromo)boryl Ligand
;
_journal_coden_ASTM              ORGND7
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              5545
_journal_page_last               5549
_journal_paper_doi               10.1021/om049395b
_journal_volume                  23
_journal_year                    2004
_chemical_formula_moiety         (CpFe(C5H4))(Br)B-Fe(CO)2(MeC)5
_chemical_formula_sum            'C17 H14 B Br Fe2 O2'
_chemical_formula_weight         452.70
_chemical_name_common
;
  (bromoferrocenyl)boryl(Cyclopentadienyldicarbonyl)iron
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                101.120(2)
_cell_angle_beta                 103.739(2)
_cell_angle_gamma                101.924(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4152(7)
_cell_length_b                   8.8418(8)
_cell_length_c                   11.7294(10)
_cell_measurement_temperature    193(2)
_cell_volume                     802.14(12)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.874
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               4061023
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Br1 Br 0.11064(3) 0.17717(3) 0.84652(2) 0.03630(8) Uani 1 1 d . . .
O1 O 0.2865(2) -0.1297(2) 0.53497(15) 0.0409(4) Uani 1 1 d . . .
B1 B 0.2414(3) 0.0202(3) 0.8088(2) 0.0222(5) Uani 1 1 d . . .
Fe1 Fe 0.45828(3) 0.09243(3) 0.76932(3) 0.02215(8) Uani 1 1 d . . .
C1 C 0.3524(3) -0.0433(3) 0.6286(2) 0.0273(4) Uani 1 1 d . . .
Fe2 Fe -0.06430(4) -0.29023(3) 0.69127(2) 0.02206(8) Uani 1 1 d . . .
O2 O 0.5807(2) -0.1356(2) 0.89011(18) 0.0468(5) Uani 1 1 d . . .
C2 C 0.5293(3) -0.0475(3) 0.8420(2) 0.0303(5) Uani 1 1 d . . .
C11 C 0.6765(3) 0.2722(3) 0.8776(2) 0.0458(7) Uani 1 1 d . . .
H11A H 0.7574 0.2594 0.9444 0.055 Uiso 1 1 calc R . .
C12 C 0.5287(4) 0.3238(3) 0.8826(2) 0.0417(6) Uani 1 1 d . . .
H12A H 0.4931 0.3516 0.9530 0.050 Uiso 1 1 calc R . .
C13 C 0.4454(3) 0.3262(3) 0.7651(2) 0.0355(5) Uani 1 1 d . . .
H13A H 0.3429 0.3564 0.7415 0.043 Uiso 1 1 calc R . .
C14 C 0.5393(3) 0.2762(3) 0.6878(2) 0.0355(5) Uani 1 1 d . . .
H14A H 0.5106 0.2663 0.6028 0.043 Uiso 1 1 calc R . .
C15 C 0.6824(3) 0.2435(3) 0.7567(2) 0.0386(6) Uani 1 1 d . . .
H15A H 0.7678 0.2083 0.7272 0.046 Uiso 1 1 calc R . .
C21 C 0.1535(3) -0.1469(2) 0.81803(18) 0.0233(4) Uani 1 1 d . . .
C22 C 0.0165(3) -0.1844(3) 0.87130(18) 0.0264(4) Uani 1 1 d . . .
H22A H -0.0294 -0.1084 0.9122 0.032 Uiso 1 1 calc R . .
C23 C -0.0382(3) -0.3516(3) 0.85306(19) 0.0312(5) Uani 1 1 d . . .
H23A H -0.1258 -0.4067 0.8800 0.037 Uiso 1 1 calc R . .
C24 C 0.0603(3) -0.4229(3) 0.7876(2) 0.0301(5) Uani 1 1 d . . .
H24A H 0.0495 -0.5342 0.7624 0.036 Uiso 1 1 calc R . .
C25 C 0.1775(3) -0.2996(2) 0.76642(19) 0.0264(4) Uani 1 1 d . . .
H25A H 0.2592 -0.3148 0.7247 0.032 Uiso 1 1 calc R . .
C31 C -0.3184(3) -0.3561(3) 0.6069(2) 0.0341(5) Uani 1 1 d . . .
H31A H -0.4053 -0.3998 0.6395 0.041 Uiso 1 1 calc R . .
C32 C -0.2356(3) -0.4441(3) 0.5379(2) 0.0370(5) Uani 1 1 d . . .
H32A H -0.2566 -0.5571 0.5162 0.044 Uiso 1 1 calc R . .
C33 C -0.1159(3) -0.3342(3) 0.5067(2) 0.0384(6) Uani 1 1 d . . .
H33A H -0.0424 -0.3602 0.4603 0.046 Uiso 1 1 calc R . .
C34 C -0.1253(3) -0.1791(3) 0.5569(2) 0.0353(5) Uani 1 1 d . . .
H34A H -0.0589 -0.0823 0.5499 0.042 Uiso 1 1 calc R . .
C35 C -0.2499(3) -0.1919(3) 0.6191(2) 0.0333(5) Uani 1 1 d . . .
H35A H -0.2818 -0.1058 0.6615 0.040 Uiso 1 1 calc R . .
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
Br1 B1 1.989(2) . ?
O1 C1 1.145(3) . ?
B1 C21 1.546(3) . ?
B1 Fe1 1.997(2) . ?
Fe1 C1 1.747(2) . ?
Fe1 C2 1.757(2) . ?
Fe1 C12 2.092(2) . ?
Fe1 C13 2.101(2) . ?
Fe1 C11 2.102(2) . ?
Fe1 C14 2.115(2) . ?
Fe1 C15 2.128(2) . ?
O2 C2 1.142(3) . ?
C11 C15 1.406(4) . ?
C11 C12 1.420(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.397(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.404(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.399(3) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C21 C25 1.444(3) . ?
C21 C22 1.447(3) . ?
C22 C23 1.412(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.416(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.414(3) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C31 C35 1.412(3) . ?
C31 C32 1.413(4) . ?
C31 H31A 0.9500 . ?
C32 C33 1.414(4) . ?
C32 H32A 0.9500 . ?
C33 C34 1.410(4) . ?
C33 H33A 0.9500 . ?
C34 C35 1.411(3) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
