#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/10/4101035.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_4101035
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja056408j
_journal_year                    2006
_chemical_formula_sum            'C51 H84 N4 Na Nb O3'
_chemical_formula_weight         917.12
_chemical_name_common            '[Na(THF)3)][NNb(N[Np]Ar)3]'
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   15.8927(8)
_cell_length_b                   15.8927(8)
_cell_length_c                   14.4775(15)
_cell_measurement_temperature    183(2)
_cell_volume                     3166.8(4)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    0.962
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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               4101035
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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
Nb1 Nb 0.6667 1.3333 0.40612(4) 0.0679(3) Uani 1 3 d S . .
N1 N 0.7286(2) 1.2473(2) 0.3798(2) 0.0730(8) Uani 1 1 d . . .
Na1 Na 0.6667 1.3333 0.6791(2) 0.1061(9) Uani 1 3 d S . .
O1 O 0.5482(3) 1.3507(4) 0.7512(3) 0.1365(14) Uani 1 1 d . . .
N2 N 0.6667 1.3333 0.5237(4) 0.0839(15) Uani 1 3 d S . .
C11 C 0.7378(3) 1.2207(3) 0.2906(3) 0.0764(10) Uani 1 1 d . . .
C12 C 0.7726(3) 1.2902(3) 0.2208(3) 0.0813(11) Uani 1 1 d . . .
H12A H 0.7901 1.3552 0.2356 0.098 Uiso 1 1 calc R . .
C13 C 0.7826(3) 1.2678(4) 0.1299(3) 0.0961(13) Uani 1 1 d . . .
C14 C 0.7580(4) 1.1730(5) 0.1081(4) 0.1161(17) Uani 1 1 d . . .
H14A H 0.7651 1.1568 0.0465 0.139 Uiso 1 1 calc R . .
C15 C 0.7234(5) 1.1024(4) 0.1759(5) 0.1192(18) Uani 1 1 d . . .
C16 C 0.7115(3) 1.1254(3) 0.2651(4) 0.0982(13) Uani 1 1 d . . .
H16A H 0.6850 1.0755 0.3104 0.118 Uiso 1 1 calc R . .
C17 C 0.7577(3) 1.2048(3) 0.4556(3) 0.0783(10) Uani 1 1 d . . .
H17A H 0.7356 1.1361 0.4404 0.094 Uiso 1 1 calc R . .
H17B H 0.7237 1.2053 0.5127 0.094 Uiso 1 1 calc R . .
C18 C 0.8677(3) 1.2572(3) 0.4753(3) 0.0849(11) Uani 1 1 d . . .
C19 C 0.8824(4) 1.2147(4) 0.5643(4) 0.1216(19) Uani 1 1 d . . .
H19A H 0.8557 1.1446 0.5567 0.182 Uiso 1 1 calc R . .
H19B H 0.8490 1.2265 0.6152 0.182 Uiso 1 1 calc R . .
H19C H 0.9520 1.2458 0.5781 0.182 Uiso 1 1 calc R . .
C21 C 0.5117(10) 1.4050(10) 0.7175(6) 0.259(7) Uani 1 1 d . . .
H21A H 0.4643 1.3688 0.6679 0.311 Uiso 1 1 calc R . .
H21B H 0.5648 1.4658 0.6907 0.311 Uiso 1 1 calc R . .
C22 C 0.4671(10) 1.4266(10) 0.7866(8) 0.249(6) Uani 1 1 d . . .
H22A H 0.5105 1.4933 0.8099 0.299 Uiso 1 1 calc R . .
H22B H 0.4066 1.4228 0.7635 0.299 Uiso 1 1 calc R . .
C23 C 0.4468(9) 1.3617(11) 0.8541(7) 0.257(6) Uani 1 1 d . . .
H23A H 0.3758 1.3170 0.8584 0.308 Uiso 1 1 calc R . .
H23B H 0.4705 1.3950 0.9142 0.308 Uiso 1 1 calc R . .
C24 C 0.4960(8) 1.3087(8) 0.8299(6) 0.202(4) Uani 1 1 d . . .
H24A H 0.5399 1.3130 0.8805 0.242 Uiso 1 1 calc R . .
H24B H 0.4482 1.2394 0.8189 0.242 Uiso 1 1 calc R . .
C110 C 0.9222(4) 1.2419(5) 0.3961(4) 0.134(2) Uani 1 1 d . . .
H11A H 0.8975 1.1722 0.3877 0.201 Uiso 1 1 calc R . .
H11B H 0.9917 1.2746 0.4106 0.201 Uiso 1 1 calc R . .
H11C H 0.9123 1.2692 0.3391 0.201 Uiso 1 1 calc R . .
C111 C 0.9072(3) 1.3654(3) 0.4879(4) 0.1075(16) Uani 1 1 d . . .
H11D H 0.8722 1.3759 0.5381 0.161 Uiso 1 1 calc R . .
H11E H 0.8985 1.3929 0.4305 0.161 Uiso 1 1 calc R . .
H11F H 0.9765 1.3972 0.5030 0.161 Uiso 1 1 calc R . .
C131 C 0.8205(4) 1.3449(5) 0.0561(4) 0.1238(18) Uani 1 1 d . . .
H13A H 0.8231 1.3162 -0.0030 0.186 Uiso 1 1 calc R . .
H13B H 0.8858 1.3967 0.0729 0.186 Uiso 1 1 calc R . .
H13C H 0.7772 1.3719 0.0505 0.186 Uiso 1 1 calc R . .
C151 C 0.6932(7) 0.9964(5) 0.1514(5) 0.177(3) Uani 1 1 d . . .
H15A H 0.6690 0.9559 0.2069 0.265 Uiso 1 1 calc R . .
H15B H 0.7496 0.9939 0.1273 0.265 Uiso 1 1 calc R . .
H15C H 0.6420 0.9720 0.1044 0.265 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
Nb1 N2 1.702(6) . ?
Nb1 N1 2.081(3) 2_775 ?
Nb1 N1 2.081(3) 3_575 ?
Nb1 N1 2.081(3) . ?
N1 C11 1.390(5) . ?
N1 C17 1.479(5) . ?
Na1 N2 2.250(7) . ?
Na1 O1 2.287(4) 3_575 ?
Na1 O1 2.287(4) 2_775 ?
Na1 O1 2.287(4) . ?
O1 C21 1.348(9) . ?
O1 C24 1.371(8) . ?
C11 C12 1.392(6) . ?
C11 C16 1.405(5) . ?
C12 C13 1.394(6) . ?
C13 C14 1.390(7) . ?
C13 C131 1.505(7) . ?
C14 C15 1.381(8) . ?
C15 C16 1.381(7) . ?
C15 C151 1.545(7) . ?
C17 C18 1.540(5) . ?
C18 C111 1.518(6) . ?
C18 C19 1.526(6) . ?
C18 C110 1.528(7) . ?
C21 C22 1.366(11) . ?
C22 C23 1.338(12) . ?
C23 C24 1.450(11) . ?
