#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:10:35 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178495 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/06/4060689.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_4060689
loop_
_publ_author_name
' Toshiyuki Oshiki '
_publ_section_title
;
Preparation, Structural Characterization, and Reactions of Tantalum-Alkyne
Complexes
;
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C26 H32 N2 Yb'
_chemical_formula_weight         545.58
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 118.67
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.32110(10)
_cell_length_b                   8.53030(10)
_cell_length_c                   17.29840(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2242.51(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.616
_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/c'
_cod_database_code               4060689
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Yb Yb 0.22669(2) 0.32459(4) 0.063181(19) 0.04378(15) Uani 1 1 d . . .
N1 N 0.3700(5) 0.1797(7) 0.0976(5) 0.0537(17) Uani 1 1 d . . .
N2 N 0.1077(5) 0.1810(9) -0.0756(5) 0.065(2) Uani 1 1 d . . .
C1 C 0.2851(6) 0.3088(10) 0.2411(5) 0.055(2) Uani 1 1 d . . .
C2 C 0.2847(6) 0.1528(10) 0.2101(6) 0.057(2) Uani 1 1 d . . .
C3 C 0.1957(7) 0.1089(12) 0.1583(6) 0.068(3) Uani 1 1 d . . .
H3A H 0.1754 0.0018 0.1385 0.081 Uiso 1 1 calc R . .
C4 C 0.1403(7) 0.2351(13) 0.1535(6) 0.067(2) Uani 1 1 d . . .
H4A H 0.0763 0.2293 0.1289 0.080 Uiso 1 1 calc R . .
C5 C 0.1947(6) 0.3602(12) 0.2052(6) 0.062(2) Uani 1 1 d . . .
C6 C 0.1770(7) 0.5080(14) 0.2288(7) 0.075(3) Uani 1 1 d . . .
H6A H 0.1195 0.5437 0.2056 0.090 Uiso 1 1 calc R . .
C7 C 0.2453(8) 0.5979(14) 0.2858(7) 0.080(3) Uani 1 1 d . . .
H7A H 0.2334 0.6936 0.3036 0.096 Uiso 1 1 calc R . .
C8 C 0.3325(8) 0.5523(13) 0.3187(6) 0.075(3) Uani 1 1 d . . .
H8A H 0.3773 0.6198 0.3555 0.090 Uiso 1 1 calc R . .
C9 C 0.3531(7) 0.4111(12) 0.2980(6) 0.064(2) Uani 1 1 d . . .
H9A H 0.4117 0.3813 0.3210 0.076 Uiso 1 1 calc R . .
C10 C 0.3632(7) 0.0592(11) 0.2264(6) 0.072(3) Uani 1 1 d . . .
H10A H 0.3600 -0.0417 0.2506 0.086 Uiso 1 1 calc R . .
H10B H 0.4155 0.1125 0.2700 0.086 Uiso 1 1 calc R . .
C11 C 0.3717(7) 0.0327(10) 0.1437(6) 0.064(2) Uani 1 1 d . . .
H11A H 0.4265 -0.0218 0.1598 0.077 Uiso 1 1 calc R . .
H11B H 0.3240 -0.0342 0.1036 0.077 Uiso 1 1 calc R . .
C12 C 0.3753(8) 0.1365(15) 0.0172(7) 0.086(3) Uani 1 1 d . . .
H12A H 0.4298 0.0829 0.0336 0.129 Uiso 1 1 calc R . .
H12B H 0.3726 0.2296 -0.0152 0.129 Uiso 1 1 calc R . .
H12C H 0.3270 0.0689 -0.0190 0.129 Uiso 1 1 calc R . .
C13 C 0.4437(7) 0.2772(12) 0.1499(7) 0.077(3) Uani 1 1 d . . .
H13A H 0.4970 0.2230 0.1625 0.115 Uiso 1 1 calc R . .
H13B H 0.4439 0.3023 0.2041 0.115 Uiso 1 1 calc R . .
H13C H 0.4398 0.3721 0.1184 0.115 Uiso 1 1 calc R . .
C14 C 0.2400(6) 0.5434(9) -0.0498(5) 0.0527(19) Uani 1 1 d . . .
C15 C 0.1492(6) 0.5150(11) -0.0781(6) 0.064(2) Uani 1 1 d . . .
C16 C 0.1362(8) 0.5822(12) -0.0098(8) 0.079(3) Uani 1 1 d . . .
H16A H 0.0781 0.6039 -0.0158 0.095 Uiso 1 1 calc R . .
C17 C 0.2140(10) 0.6377(12) 0.0591(7) 0.082(4) Uani 1 1 d . . .
H17A H 0.2187 0.7039 0.1075 0.099 Uiso 1 1 calc R . .
C18 C 0.2801(7) 0.6172(10) 0.0348(6) 0.062(2) Uani 1 1 d . . .
C19 C 0.3693(8) 0.6576(10) 0.0734(7) 0.076(3) Uani 1 1 d . . .
H19A H 0.3975 0.7001 0.1298 0.091 Uiso 1 1 calc R . .
C20 C 0.4143(8) 0.6354(12) 0.0294(8) 0.079(3) Uani 1 1 d . . .
H20A H 0.4727 0.6677 0.0548 0.095 Uiso 1 1 calc R . .
C21 C 0.3758(7) 0.5649(12) -0.0539(7) 0.076(3) Uani 1 1 d . . .
H21A H 0.4087 0.5511 -0.0830 0.091 Uiso 1 1 calc R . .
C22 C 0.2900(7) 0.5162(11) -0.0927(6) 0.064(2) Uani 1 1 d . . .
H22A H 0.2651 0.4655 -0.1469 0.077 Uiso 1 1 calc R . .
C23 C 0.0874(7) 0.4298(16) -0.1578(6) 0.088(4) Uani 1 1 d . . .
H23A H 0.0908 0.4730 -0.2079 0.106 Uiso 1 1 calc R . .
H23B H 0.0281 0.4472 -0.1674 0.106 Uiso 1 1 calc R . .
C24 C 0.1038(7) 0.2544(15) -0.1542(6) 0.076(3) Uani 1 1 d . . .
H24A H 0.0572 0.2057 -0.2064 0.091 Uiso 1 1 calc R . .
H24B H 0.1589 0.2357 -0.1545 0.091 Uiso 1 1 calc R . .
C25 C 0.0235(7) 0.1917(15) -0.0768(7) 0.086(3) Uani 1 1 d . . .
H25A H -0.0207 0.1390 -0.1279 0.129 Uiso 1 1 calc R . .
H25B H 0.0076 0.2999 -0.0784 0.129 Uiso 1 1 calc R . .
H25C H 0.0279 0.1433 -0.0247 0.129 Uiso 1 1 calc R . .
C26 C 0.1298(9) 0.0147(14) -0.0779(7) 0.094(4) Uani 1 1 d . . .
H26A H 0.0844 -0.0339 -0.1299 0.141 Uiso 1 1 calc R . .
H26B H 0.1347 -0.0379 -0.0267 0.141 Uiso 1 1 calc R . .
H26C H 0.1848 0.0076 -0.0786 0.141 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
Yb N1 2.575(7) . ?
Yb N2 2.601(7) . ?
Yb C16 2.642(9) . ?
Yb C2 2.677(8) . ?
Yb C17 2.678(10) . ?
Yb C3 2.688(9) . ?
Yb C15 2.695(8) . ?
Yb C4 2.740(9) . ?
Yb C1 2.744(8) . ?
Yb C5 2.783(8) . ?
Yb C18 2.786(9) . ?
Yb C14 2.791(7) . ?
N1 C13 1.425(12) . ?
N1 C11 1.478(10) . ?
N1 C12 1.484(12) . ?
N2 C25 1.452(13) . ?
N2 C24 1.468(12) . ?
N2 C26 1.476(13) . ?
C1 C9 1.416(13) . ?
C1 C2 1.434(12) . ?
C1 C5 1.448(13) . ?
C2 C3 1.413(13) . ?
C2 C10 1.481(13) . ?
C3 C4 1.418(15) . ?
C4 C5 1.421(14) . ?
C5 C6 1.403(14) . ?
C6 C7 1.357(15) . ?
C7 C8 1.390(15) . ?
C8 C9 1.352(14) . ?
C10 C11 1.524(13) . ?
C14 C22 1.404(12) . ?
C14 C15 1.425(13) . ?
C14 C18 1.431(12) . ?
C15 C16 1.425(14) . ?
C15 C23 1.470(15) . ?
C16 C17 1.386(16) . ?
C17 C18 1.407(14) . ?
C18 C19 1.402(15) . ?
C19 C20 1.338(16) . ?
C20 C21 1.400(15) . ?
C21 C22 1.370(14) . ?
C23 C24 1.519(17) . ?
