#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:38:32 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178526 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/31/4063174.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_4063174
_journal_name_full               Organometallics
_journal_year                    2004
_chemical_formula_sum            'C15 H26 B2 Ir N'
_chemical_formula_weight         434.19
_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                 114.1280(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4635(8)
_cell_length_b                   9.4005(6)
_cell_length_c                   14.0187(9)
_cell_measurement_temperature    100(2)
_cell_volume                     1619.25(18)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.781
_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               4063174
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 0.834627(6) 0.800562(7) 0.572412(5) 0.01241(3) Uani 1 1 d . . .
H1 H 0.9251 0.7999 0.5347 0.030(8) Uiso 1 1 d R . .
H2 H 0.7861 0.8230 0.4570 0.046(9) Uiso 1 1 d R . .
N1 N 0.75634(13) 1.09558(18) 0.44564(13) 0.0151(3) Uani 1 1 d . . .
C1 C 0.73675(16) 0.6004(2) 0.56277(15) 0.0171(4) Uani 1 1 d . . .
B1 B 0.77644(18) 1.0142(2) 0.55165(17) 0.0161(4) Uani 1 1 d . . .
H4 H 0.8474 1.0952 0.6168 0.028(7) Uiso 1 1 d R . .
H3 H 0.7129 1.0303 0.5748 0.023(6) Uiso 1 1 d R . .
B2 B 0.91913(19) 0.9962(2) 0.64246(18) 0.0181(4) Uani 1 1 d . . .
H5 H 0.9809 1.0400 0.6193 0.026(7) Uiso 1 1 d R . .
H6 H 0.9428 0.9902 0.7264 0.031(7) Uiso 1 1 d R . .
C2 C 0.84990(17) 0.5673(2) 0.61153(16) 0.0162(4) Uani 1 1 d . . .
C3 C 0.89664(16) 0.6479(2) 0.70781(15) 0.0150(4) Uani 1 1 d . . .
C4 C 0.81048(16) 0.7308(2) 0.71577(16) 0.0148(4) Uani 1 1 d . . .
C5 C 0.71208(17) 0.7014(2) 0.62613(16) 0.0163(4) Uani 1 1 d . . .
C6 C 0.65645(19) 0.5305(2) 0.46609(17) 0.0257(5) Uani 1 1 d . . .
H6A H 0.6290 0.4441 0.4850 0.029(7) Uiso 1 1 d R . .
H6B H 0.6821 0.5119 0.4090 0.033(7) Uiso 1 1 d R . .
H6C H 0.5875 0.5890 0.4309 0.049(9) Uiso 1 1 d R . .
C7 C 0.9071(2) 0.4543(2) 0.57717(19) 0.0257(5) Uani 1 1 d . . .
H7A H 0.9027 0.3671 0.6011 0.031(7) Uiso 1 1 d R . .
H7B H 0.9847 0.4751 0.6004 0.033(7) Uiso 1 1 d R . .
H7C H 0.8783 0.4454 0.5143 0.031(8) Uiso 1 1 d R . .
C8 C 1.00994(17) 0.6356(3) 0.79012(17) 0.0227(4) Uani 1 1 d . . .
H8A H 1.0197 0.7093 0.8045 0.016(7) Uiso 1 1 d R . .
H8B H 1.0132 0.5763 0.8418 0.026(7) Uiso 1 1 d R . .
H8C H 1.0577 0.5922 0.7629 0.032(7) Uiso 1 1 d R . .
C9 C 0.8192(2) 0.8229(2) 0.80546(18) 0.0223(4) Uani 1 1 d . . .
H9A H 0.7869 0.7675 0.8400 0.045(9) Uiso 1 1 d R . .
H9B H 0.7829 0.8922 0.7874 0.035(8) Uiso 1 1 d R . .
H9C H 0.8971 0.8460 0.8527 0.036(8) Uiso 1 1 d R . .
C10 C 0.60171(18) 0.7559(3) 0.6089(2) 0.0250(5) Uani 1 1 d . . .
H10A H 0.5753 0.7015 0.6425 0.037(9) Uiso 1 1 d R . .
H10B H 0.5581 0.7604 0.5440 0.040(8) Uiso 1 1 d R . .
H10C H 0.6103 0.8404 0.6476 0.053(10) Uiso 1 1 d R . .
C21 C 0.82923(17) 1.0903(2) 0.40240(17) 0.0204(4) Uani 1 1 d . . .
H21 H 0.8951 1.0462 0.4432 0.023(6) Uiso 1 1 d R . .
C22 C 0.81023(19) 1.1557(3) 0.30869(18) 0.0255(5) Uani 1 1 d . . .
H22 H 0.8599 1.1455 0.2815 0.041(8) Uiso 1 1 d R . .
C23 C 0.7131(2) 1.2277(3) 0.25630(19) 0.0279(5) Uani 1 1 d . . .
H23 H 0.7002 1.2710 0.1901 0.027(7) Uiso 1 1 d R . .
C24 C 0.63907(19) 1.2344(2) 0.30129(18) 0.0236(5) Uani 1 1 d . . .
H24 H 0.5729 1.2879 0.2693 0.029(7) Uiso 1 1 d R . .
C25 C 0.66312(17) 1.1678(2) 0.39573(17) 0.0184(4) Uani 1 1 d . . .
H25 H 0.6185 1.1710 0.4367 0.024(7) Uiso 1 1 d 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 B1 2.132(2) . ?
Ir1 B2 2.175(2) . ?
Ir1 C2 2.2489(19) . ?
Ir1 C3 2.2501(19) . ?
Ir1 C4 2.2601(19) . ?
Ir1 C1 2.269(2) . ?
Ir1 C5 2.275(2) . ?
N1 C25 1.345(3) . ?
N1 C21 1.349(3) . ?
N1 B1 1.593(3) . ?
C1 C2 1.426(3) . ?
C1 C5 1.429(3) . ?
C1 C6 1.497(3) . ?
B1 B2 1.828(3) . ?
C2 C3 1.448(3) . ?
C2 C7 1.502(3) . ?
C3 C4 1.439(3) . ?
C3 C8 1.494(3) . ?
C4 C5 1.432(3) . ?
C4 C9 1.491(3) . ?
C5 C10 1.495(3) . ?
C21 C22 1.376(3) . ?
C22 C23 1.387(3) . ?
C23 C24 1.381(3) . ?
C24 C25 1.378(3) . ?
