#------------------------------------------------------------------------------
#$Date: 2016-03-21 05:38:32 +0100 (lun 21 de mar de 2016) $
#$Revision: 178526 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/31/4063175.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_4063175
_journal_name_full               Organometallics
_journal_year                    2004
_chemical_formula_sum            'C10 H23 B4 Br2 Ir'
_chemical_formula_weight         538.54
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.5380(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4317(5)
_cell_length_b                   13.4815(6)
_cell_length_c                   12.5332(6)
_cell_measurement_temperature    100(2)
_cell_volume                     1571.61(13)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    2.276
_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/n'
_cod_database_code               4063175
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Ir1 Ir 0.115744(13) 0.217245(9) 0.443819(10) 0.00846(6) Uani 1 1 d . . .
H8 H -0.0004 0.1366 0.4239 0.010 Uiso 1 1 d R . .
Br1 Br -0.20525(4) 0.33383(3) 0.50501(3) 0.01870(9) Uani 1 1 d . . .
C1 C 0.1992(4) 0.3044(3) 0.5980(3) 0.0121(6) Uani 1 1 d . . .
B1 B -0.1083(4) 0.2611(3) 0.3976(3) 0.0144(8) Uani 1 1 d . . .
H1 H -0.2048 0.2037 0.3294 0.017 Uiso 1 1 d R . .
C2 C 0.1634(4) 0.2054(3) 0.6246(3) 0.0134(7) Uani 1 1 d . . .
B2 B 0.0257(4) 0.3378(3) 0.3439(3) 0.0146(8) Uani 1 1 d . . .
H4 H 0.0439 0.3200 0.2440 0.018 Uiso 1 1 d R . .
H3 H 0.0508 0.4029 0.3655 0.018 Uiso 1 1 d R . .
H2 H -0.1069 0.3300 0.3180 0.018 Uiso 1 1 d R . .
C3 C 0.2572(4) 0.1385(3) 0.5778(3) 0.0122(7) Uani 1 1 d . . .
B3 B 0.1477(5) 0.2559(3) 0.2847(3) 0.0150(8) Uani 1 1 d . . .
H6 H 0.1114 0.1973 0.2339 0.018 Uiso 1 1 d R . .
H5 H 0.2501 0.2770 0.2670 0.018 Uiso 1 1 d R . .
Br4 Br 0.23400(4) 0.02434(3) 0.27798(3) 0.02148(9) Uani 1 1 d . . .
C4 C 0.3500(4) 0.1972(3) 0.5238(3) 0.0121(6) Uani 1 1 d . . .
B4 B 0.0876(5) 0.1271(3) 0.2972(3) 0.0154(8) Uani 1 1 d . . .
H7 H -0.0150 0.0965 0.2639 0.019 Uiso 1 1 d R . .
C5 C 0.3112(4) 0.2994(3) 0.5333(3) 0.0107(6) Uani 1 1 d . . .
C6 C 0.1411(4) 0.3993(3) 0.6358(3) 0.0175(7) Uani 1 1 d . . .
H6A H 0.1990 0.4193 0.7047 0.021 Uiso 1 1 calc R . .
H6B H 0.0412 0.3894 0.6457 0.021 Uiso 1 1 calc R . .
H6C H 0.1452 0.4512 0.5817 0.021 Uiso 1 1 calc R . .
C7 C 0.0582(4) 0.1755(3) 0.6966(3) 0.0179(7) Uani 1 1 d . . .
H7A H 0.1060 0.1764 0.7722 0.021 Uiso 1 1 calc R . .
H7B H 0.0226 0.1085 0.6773 0.021 Uiso 1 1 calc R . .
H7C H -0.0227 0.2221 0.6871 0.021 Uiso 1 1 calc R . .
C8 C 0.2665(4) 0.0281(3) 0.5929(3) 0.0188(8) Uani 1 1 d . . .
H8A H 0.3367 0.0126 0.6576 0.023 Uiso 1 1 calc R . .
H8B H 0.2969 -0.0025 0.5294 0.023 Uiso 1 1 calc R . .
H8C H 0.1721 0.0021 0.6016 0.023 Uiso 1 1 calc R . .
C9 C 0.4733(4) 0.1590(3) 0.4744(3) 0.0175(7) Uani 1 1 d . . .
H9A H 0.5607 0.1589 0.5290 0.021 Uiso 1 1 calc R . .
H9B H 0.4877 0.2019 0.4140 0.021 Uiso 1 1 calc R . .
H9D H 0.4524 0.0913 0.4479 0.021 Uiso 1 1 calc R . .
C10 C 0.3867(4) 0.3871(3) 0.4942(3) 0.0163(7) Uani 1 1 d . . .
H10A H 0.4671 0.4069 0.5501 0.020 Uiso 1 1 calc R . .
H10D H 0.3190 0.4424 0.4790 0.020 Uiso 1 1 calc R . .
H10B H 0.4232 0.3690 0.4280 0.020 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
Ir1 B3 2.131(4) . ?
Ir1 B2 2.140(4) . ?
Ir1 B1 2.178(4) . ?
Ir1 B4 2.183(4) . ?
Ir1 C3 2.233(3) . ?
Ir1 C2 2.242(4) . ?
Ir1 C5 2.280(3) . ?
Ir1 C4 2.286(4) . ?
Ir1 C1 2.287(4) . ?
Br1 B1 2.004(4) . ?
C1 C2 1.430(5) . ?
C1 C5 1.436(5) . ?
C1 C6 1.499(5) . ?
B1 B2 1.845(6) . ?
C2 C3 1.453(5) . ?
C2 C7 1.503(5) . ?
B2 B3 1.838(6) . ?
C3 C4 1.431(5) . ?
C3 C8 1.501(5) . ?
B3 B4 1.841(6) . ?
Br4 B4 1.998(4) . ?
C4 C5 1.437(5) . ?
C4 C9 1.496(5) . ?
C5 C10 1.502(5) . ?
