#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:33:19 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178519 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/23/4062374.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_4062374
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C29 H22 N3 Yb'
_chemical_formula_weight         585.54
_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                 96.933(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.535(3)
_cell_length_b                   8.276(2)
_cell_length_c                   32.545(9)
_cell_measurement_temperature    298(2)
_cell_volume                     2549.6(12)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.525
_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               4062374
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
Yb1 Yb -0.17552(4) 0.21101(4) 0.158568(11) 0.04122(15) Uani 1 1 d . . .
N1 N 0.0569(7) 0.2740(8) 0.1551(2) 0.0463(17) Uani 1 1 d . . .
N2 N -0.0507(6) 0.1040(7) 0.1085(2) 0.0396(16) Uani 1 1 d . . .
N3 N 0.1901(7) 0.1707(8) 0.1041(2) 0.0451(17) Uani 1 1 d . . .
C1 C -0.254(2) -0.0652(16) 0.1843(5) 0.115(5) Uani 1 1 d . . .
C2 C -0.3203(16) 0.043(2) 0.2049(7) 0.125(7) Uani 1 1 d . . .
C3 C -0.224(3) 0.1309(17) 0.2317(4) 0.119(7) Uani 1 1 d . . .
C4 C -0.091(2) 0.065(3) 0.2267(6) 0.137(7) Uani 1 1 d . . .
C5 C -0.111(2) -0.0489(19) 0.1985(5) 0.093(5) Uani 1 1 d . . .
C6 C -0.3622(13) 0.4274(14) 0.1679(4) 0.076(3) Uani 1 1 d . . .
C7 C -0.4219(10) 0.3356(13) 0.1349(4) 0.068(3) Uani 1 1 d . . .
C8 C -0.3477(12) 0.3533(14) 0.1022(3) 0.070(3) Uani 1 1 d . . .
C9 C -0.2384(12) 0.4557(14) 0.1121(4) 0.080(3) Uani 1 1 d . . .
C10 C -0.2487(15) 0.5090(12) 0.1542(5) 0.106(5) Uani 1 1 d . . .
C11 C 0.0628(8) 0.1829(9) 0.1231(3) 0.043(2) Uani 1 1 d . . .
C12 C 0.1814(10) 0.3609(13) 0.1747(3) 0.064(3) Uani 1 1 d . . .
H12 H 0.2462 0.3779 0.1539 0.077 Uiso 1 1 calc R . .
C13 C 0.1383(13) 0.5199(14) 0.1892(5) 0.116(5) Uani 1 1 d . . .
H13A H 0.0860 0.5769 0.1666 0.175 Uiso 1 1 calc R . .
H13B H 0.2207 0.5811 0.1994 0.175 Uiso 1 1 calc R . .
H13C H 0.0800 0.5054 0.2110 0.175 Uiso 1 1 calc R . .
C14 C 0.2552(15) 0.2636(17) 0.2090(5) 0.133(6) Uani 1 1 d . . .
H14A H 0.1959 0.2533 0.2307 0.199 Uiso 1 1 calc R . .
H14B H 0.3417 0.3163 0.2196 0.199 Uiso 1 1 calc R . .
H14C H 0.2758 0.1583 0.1989 0.199 Uiso 1 1 calc R . .
C15 C -0.0593(9) 0.0105(10) 0.0705(3) 0.049(2) Uani 1 1 d . . .
H15 H 0.0354 0.0040 0.0617 0.058 Uiso 1 1 calc R . .
C16 C -0.1098(13) -0.1590(12) 0.0777(3) 0.084(3) Uani 1 1 d . . .
H16A H -0.0517 -0.2061 0.1008 0.126 Uiso 1 1 calc R . .
H16B H -0.1039 -0.2232 0.0534 0.126 Uiso 1 1 calc R . .
H16C H -0.2061 -0.1555 0.0836 0.126 Uiso 1 1 calc R . .
C17 C -0.1561(12) 0.0898(13) 0.0366(3) 0.081(3) Uani 1 1 d . . .
H17A H -0.2497 0.0954 0.0446 0.121 Uiso 1 1 calc R . .
H17B H -0.1578 0.0277 0.0116 0.121 Uiso 1 1 calc R . .
H17C H -0.1228 0.1969 0.0320 0.121 Uiso 1 1 calc R . .
C18 C 0.2180(9) 0.2745(12) 0.0722(3) 0.053(2) Uani 1 1 d . . .
C19 C 0.1570(11) 0.4199(13) 0.0610(4) 0.075(3) Uani 1 1 d . . .
H19 H 0.0858 0.4633 0.0748 0.090 Uiso 1 1 calc R . .
C20 C 0.2056(14) 0.4992(16) 0.0283(4) 0.099(4) Uani 1 1 d . . .
H20 H 0.1650 0.5969 0.0191 0.119 Uiso 1 1 calc R . .
C21 C 0.3154(16) 0.434(2) 0.0091(4) 0.114(6) Uani 1 1 d . . .
H21 H 0.3482 0.4918 -0.0123 0.137 Uiso 1 1 calc R . .
C22 C 0.3773(13) 0.2883(19) 0.0200(3) 0.090(4) Uani 1 1 d . . .
H22 H 0.4497 0.2464 0.0064 0.108 Uiso 1 1 calc R . .
C23 C 0.3260(10) 0.2057(14) 0.0527(3) 0.064(3) Uani 1 1 d . . .
C24 C 0.3605(9) 0.0550(13) 0.0717(3) 0.058(3) Uani 1 1 d . . .
C25 C 0.4562(12) -0.0627(17) 0.0661(4) 0.087(4) Uani 1 1 d . . .
H25 H 0.5158 -0.0517 0.0457 0.105 Uiso 1 1 calc R . .
C26 C 0.4639(13) -0.1949(18) 0.0903(6) 0.108(6) Uani 1 1 d . . .
H26 H 0.5295 -0.2748 0.0864 0.130 Uiso 1 1 calc R . .
C27 C 0.3758(13) -0.2146(14) 0.1210(5) 0.095(4) Uani 1 1 d . . .
H27 H 0.3831 -0.3079 0.1370 0.114 Uiso 1 1 calc R . .
C28 C 0.2775(10) -0.0980(12) 0.1282(4) 0.072(3) Uani 1 1 d . . .
H28 H 0.2180 -0.1099 0.1486 0.086 Uiso 1 1 calc R . .
C29 C 0.2735(9) 0.0365(10) 0.1033(3) 0.051(2) 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
Yb1 N1 2.292(7) . ?
Yb1 N2 2.306(6) . ?
Yb1 C5 2.550(10) . ?
Yb1 C9 2.556(10) . ?
Yb1 C10 2.563(9) . ?
Yb1 C3 2.566(12) . ?
Yb1 C6 2.569(10) . ?
Yb1 C4 2.570(12) . ?
Yb1 C2 2.573(11) . ?
Yb1 C1 2.577(11) . ?
Yb1 C8 2.592(10) . ?
Yb1 C7 2.595(9) . ?
N1 C11 1.292(10) . ?
N1 C12 1.466(11) . ?
N2 C11 1.303(9) . ?
N2 C15 1.455(10) . ?
N3 C29 1.369(10) . ?
N3 C18 1.397(11) . ?
N3 C11 1.431(10) . ?
C1 C2 1.325(19) . ?
C1 C5 1.39(2) . ?
C2 C3 1.39(2) . ?
C3 C4 1.41(2) . ?
C4 C5 1.31(2) . ?
C6 C7 1.381(15) . ?
C6 C10 1.395(17) . ?
C7 C8 1.355(14) . ?
C8 C9 1.352(15) . ?
C9 C10 1.454(18) . ?
C12 C13 1.473(14) . ?
C12 C14 1.483(15) . ?
C15 C17 1.500(13) . ?
C15 C16 1.511(12) . ?
C18 C19 1.367(13) . ?
C18 C23 1.396(13) . ?
C19 C20 1.376(14) . ?
C20 C21 1.393(18) . ?
C21 C22 1.369(18) . ?
C22 C23 1.402(15) . ?
C23 C24 1.414(14) . ?
C24 C25 1.362(14) . ?
C24 C29 1.405(12) . ?
C25 C26 1.345(18) . ?
C26 C27 1.39(2) . ?
C27 C28 1.385(14) . ?
C28 C29 1.374(13) . ?
