#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/10/4101038.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_4101038
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja056408j
_journal_year                    2006
_chemical_formula_sum            'C40 H60 F3 N3 Nb O3 S'
_chemical_formula_weight         812.88
_chemical_name_common            (OTf)Nb(N[Np]Ar)3
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                79.4720(10)
_cell_angle_beta                 75.2650(10)
_cell_angle_gamma                75.9090(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7040(5)
_cell_length_b                   11.6133(4)
_cell_length_c                   18.1727(8)
_cell_measurement_temperature    100(2)
_cell_volume                     2101.35(15)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.285
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               4101038
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.027538(13) 0.256074(11) 0.253894(7) 0.01437(5) Uani 1 1 d . . .
S1 S -0.20940(4) 0.29975(4) 0.15151(3) 0.02352(9) Uani 1 1 d . . .
N1 N -0.02447(13) 0.38216(12) 0.32153(8) 0.0172(3) Uani 1 1 d . . .
O1 O -0.13964(13) 0.25492(12) 0.21601(7) 0.0256(3) Uani 1 1 d . . .
F1 F -0.38071(14) 0.20911(16) 0.11622(8) 0.0559(4) Uani 1 1 d . . .
N2 N 0.18591(13) 0.25642(12) 0.17209(7) 0.0171(3) Uani 1 1 d . . .
O2 O -0.12559(13) 0.28073(13) 0.07850(7) 0.0309(3) Uani 1 1 d . . .
F2 F -0.23785(18) 0.08009(13) 0.16965(9) 0.0576(4) Uani 1 1 d . . .
N3 N 0.07716(13) 0.09804(11) 0.31625(8) 0.0160(3) Uani 1 1 d . . .
F3 F -0.39531(16) 0.1954(2) 0.23758(8) 0.0760(6) Uani 1 1 d . . .
O3 O -0.2954(2) 0.41231(15) 0.16035(11) 0.0554(5) Uani 1 1 d . . .
C4 C -0.3125(2) 0.1895(2) 0.17061(12) 0.0408(5) Uani 1 1 d . . .
C11 C 0.00995(16) 0.49221(14) 0.28204(9) 0.0179(3) Uani 1 1 d . . .
C12 C 0.11528(17) 0.53086(14) 0.29520(9) 0.0198(3) Uani 1 1 d . . .
H12 H 0.1596 0.4876 0.3341 0.024 Uiso 1 1 calc R . .
C13 C 0.15561(18) 0.63258(15) 0.25155(10) 0.0225(3) Uani 1 1 d . . .
C14 C 0.08606(18) 0.69679(15) 0.19655(10) 0.0237(3) Uani 1 1 d . . .
H14 H 0.1114 0.7676 0.1678 0.028 Uiso 1 1 calc R . .
C15 C -0.01933(18) 0.66034(15) 0.18256(10) 0.0228(3) Uani 1 1 d . . .
C16 C -0.05655(17) 0.55668(15) 0.22575(9) 0.0201(3) Uani 1 1 d . . .
H16 H -0.1277 0.5299 0.2167 0.024 Uiso 1 1 calc R . .
C17 C -0.07020(16) 0.37241(14) 0.40548(9) 0.0184(3) Uani 1 1 d . . .
H17A H -0.0079 0.4007 0.4264 0.022 Uiso 1 1 calc R . .
H17B H -0.0657 0.2867 0.4257 0.022 Uiso 1 1 calc R . .
C18 C -0.21122(17) 0.44205(15) 0.43638(9) 0.0208(3) Uani 1 1 d . . .
C19 C -0.2188(2) 0.57717(16) 0.42181(11) 0.0303(4) Uani 1 1 d . . .
H19A H -0.2053 0.6040 0.3665 0.045 Uiso 1 1 calc R . .
H19B H -0.1501 0.5959 0.4417 0.045 Uiso 1 1 calc R . .
H19C H -0.3058 0.6183 0.4478 0.045 Uiso 1 1 calc R . .
C21 C 0.24182(16) 0.14259(14) 0.14490(9) 0.0177(3) Uani 1 1 d . . .
C22 C 0.17552(17) 0.09722(14) 0.10387(9) 0.0190(3) Uani 1 1 d . . .
H22 H 0.0934 0.1420 0.0936 0.023 Uiso 1 1 calc R . .
C23 C 0.22938(18) -0.01400(15) 0.07768(9) 0.0214(3) Uani 1 1 d . . .
C24 C 0.34897(18) -0.07827(15) 0.09352(10) 0.0238(3) Uani 1 1 d . . .
H24 H 0.3865 -0.1534 0.0752 0.029 Uiso 1 1 calc R . .
C25 C 0.41535(17) -0.03479(16) 0.13588(10) 0.0239(3) Uani 1 1 d . . .
C26 C 0.36100(16) 0.07512(15) 0.16171(10) 0.0202(3) Uani 1 1 d . . .
H26 H 0.4048 0.1052 0.1911 0.024 Uiso 1 1 calc R . .
C27 C 0.26561(16) 0.34943(14) 0.14476(9) 0.0188(3) Uani 1 1 d . . .
H27A H 0.3560 0.3143 0.1526 0.023 Uiso 1 1 calc R . .
H27B H 0.2277 0.4147 0.1773 0.023 Uiso 1 1 calc R . .
C28 C 0.27584(16) 0.40479(15) 0.05991(9) 0.0192(3) Uani 1 1 d . . .
C29 C 0.37364(18) 0.32121(16) 0.00515(10) 0.0243(3) Uani 1 1 d . . .
H29A H 0.3407 0.2481 0.0090 0.036 Uiso 1 1 calc R . .
H29B H 0.4598 0.3004 0.0191 0.036 Uiso 1 1 calc R . .
H29C H 0.3829 0.3618 -0.0476 0.036 Uiso 1 1 calc R . .
C31 C 0.19477(15) 0.06779(14) 0.34359(9) 0.0170(3) Uani 1 1 d . . .
C32 C 0.27396(16) -0.04686(15) 0.34957(10) 0.0216(3) Uani 1 1 d . . .
H32 H 0.2452 -0.1117 0.3384 0.026 Uiso 1 1 calc R . .
C33 C 0.39418(17) -0.06870(16) 0.37146(11) 0.0248(4) Uani 1 1 d . . .
C34 C 0.43579(17) 0.02585(17) 0.38860(10) 0.0247(4) Uani 1 1 d . . .
H34 H 0.5177 0.0117 0.4035 0.030 Uiso 1 1 calc R . .
C35 C 0.35840(17) 0.14111(16) 0.38414(10) 0.0231(3) Uani 1 1 d . . .
C36 C 0.23947(16) 0.16066(15) 0.36251(9) 0.0192(3) Uani 1 1 d . . .
H36 H 0.1862 0.2392 0.3603 0.023 Uiso 1 1 calc R . .
C37 C 0.01666(16) 0.00285(14) 0.30480(9) 0.0168(3) Uani 1 1 d . . .
H37A H 0.0882 -0.0667 0.2905 0.020 Uiso 1 1 calc R . .
H37B H -0.0265 0.0326 0.2608 0.020 Uiso 1 1 calc R . .
C38 C -0.08604(16) -0.04124(14) 0.37399(9) 0.0182(3) Uani 1 1 d . . .
C39 C -0.15596(18) -0.11802(16) 0.34447(11) 0.0261(4) Uani 1 1 d . . .
H39A H -0.0909 -0.1853 0.3227 0.039 Uiso 1 1 calc R . .
H39B H -0.2004 -0.0692 0.3048 0.039 Uiso 1 1 calc R . .
H39C H -0.2213 -0.1487 0.3870 0.039 Uiso 1 1 calc R . .
C110 C -0.24161(19) 0.40403(17) 0.52328(10) 0.0291(4) Uani 1 1 d . . .
H11A H -0.3293 0.4480 0.5462 0.044 Uiso 1 1 calc R . .
H11B H -0.1751 0.4219 0.5455 0.044 Uiso 1 1 calc R . .
H11C H -0.2399 0.3179 0.5337 0.044 Uiso 1 1 calc R . .
C111 C -0.31097(19) 0.41035(19) 0.40096(12) 0.0321(4) Uani 1 1 d . . .
H11D H -0.4002 0.4514 0.4239 0.048 Uiso 1 1 calc R . .
H11E H -0.3053 0.3236 0.4107 0.048 Uiso 1 1 calc R . .
H11F H -0.2916 0.4357 0.3455 0.048 Uiso 1 1 calc R . .
C131 C 0.2767(2) 0.66787(18) 0.26022(12) 0.0305(4) Uani 1 1 d . . .
H13A H 0.2740 0.6650 0.3148 0.046 Uiso 1 1 calc R . .
H13B H 0.2794 0.7493 0.2344 0.046 Uiso 1 1 calc R . .
H13C H 0.3557 0.6123 0.2371 0.046 Uiso 1 1 calc R . .
C151 C -0.0919(2) 0.73016(17) 0.12199(11) 0.0315(4) Uani 1 1 d . . .
H15A H -0.1282 0.8125 0.1336 0.047 Uiso 1 1 calc R . .
H15B H -0.1640 0.6923 0.1213 0.047 Uiso 1 1 calc R . .
H15C H -0.0306 0.7310 0.0717 0.047 Uiso 1 1 calc R . .
C210 C 0.14084(17) 0.43543(16) 0.03942(10) 0.0248(3) Uani 1 1 d . . .
H21A H 0.0780 0.4869 0.0754 0.037 Uiso 1 1 calc R . .
H21B H 0.1098 0.3616 0.0426 0.037 Uiso 1 1 calc R . .
H21C H 0.1480 0.4775 -0.0129 0.037 Uiso 1 1 calc R . .
C211 C 0.32754(18) 0.51961(15) 0.05178(11) 0.0251(4) Uani 1 1 d . . .
H21D H 0.3462 0.5535 -0.0024 0.038 Uiso 1 1 calc R . .
H21E H 0.4087 0.5009 0.0711 0.038 Uiso 1 1 calc R . .
H21F H 0.2608 0.5778 0.0815 0.038 Uiso 1 1 calc R . .
C231 C 0.1596(2) -0.05994(17) 0.03023(11) 0.0297(4) Uani 1 1 d . . .
H23A H 0.0657 -0.0508 0.0550 0.045 Uiso 1 1 calc R . .
H23B H 0.1984 -0.1447 0.0260 0.045 Uiso 1 1 calc R . .
H23C H 0.1695 -0.0142 -0.0211 0.045 Uiso 1 1 calc R . .
C251 C 0.54550(19) -0.10670(18) 0.15246(13) 0.0347(4) Uani 1 1 d . . .
H25A H 0.6164 -0.0965 0.1070 0.052 Uiso 1 1 calc R . .
H25B H 0.5411 -0.1915 0.1654 0.052 Uiso 1 1 calc R . .
H25C H 0.5633 -0.0786 0.1957 0.052 Uiso 1 1 calc R . .
C310 C -0.18787(17) 0.06460(15) 0.40631(11) 0.0247(4) Uani 1 1 d . . .
H31A H -0.2561 0.0349 0.4474 0.037 Uiso 1 1 calc R . .
H31B H -0.2286 0.1142 0.3654 0.037 Uiso 1 1 calc R . .
H31C H -0.1443 0.1126 0.4269 0.037 Uiso 1 1 calc R . .
C311 C -0.01988(18) -0.11760(17) 0.43684(10) 0.0268(4) Uani 1 1 d . . .
H31D H -0.0874 -0.1428 0.4803 0.040 Uiso 1 1 calc R . .
H31E H 0.0297 -0.0706 0.4539 0.040 Uiso 1 1 calc R . .
H31F H 0.0406 -0.1884 0.4167 0.040 Uiso 1 1 calc R . .
C331 C 0.4780(2) -0.19330(18) 0.37701(15) 0.0376(5) Uani 1 1 d . . .
H33A H 0.5713 -0.1894 0.3573 0.056 Uiso 1 1 calc R . .
H33B H 0.4528 -0.2418 0.3466 0.056 Uiso 1 1 calc R . .
H33C H 0.4645 -0.2297 0.4307 0.056 Uiso 1 1 calc R . .
C351 C 0.4032(2) 0.2434(2) 0.40329(14) 0.0375(5) Uani 1 1 d . . .
H35A H 0.4453 0.2873 0.3559 0.056 Uiso 1 1 calc R . .
H35B H 0.4666 0.2118 0.4363 0.056 Uiso 1 1 calc R . .
H35C H 0.3268 0.2974 0.4302 0.056 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 1.9501(13) . ?
Nb1 N1 1.9691(13) . ?
Nb1 N3 2.0015(13) . ?
Nb1 O1 2.0779(12) . ?
S1 O3 1.4132(16) . ?
S1 O2 1.4210(14) . ?
S1 O1 1.4951(13) . ?
S1 C4 1.819(2) . ?
N1 C11 1.430(2) . ?
N1 C17 1.471(2) . ?
F1 C4 1.329(2) . ?
N2 C21 1.433(2) . ?
N2 C27 1.476(2) . ?
F2 C4 1.327(3) . ?
N3 C31 1.412(2) . ?
N3 C37 1.4785(19) . ?
F3 C4 1.313(3) . ?
C11 C16 1.395(2) . ?
C11 C12 1.397(2) . ?
C12 C13 1.394(2) . ?
C13 C14 1.395(3) . ?
C13 C131 1.503(2) . ?
C14 C15 1.391(3) . ?
C15 C16 1.398(2) . ?
C15 C151 1.508(2) . ?
C17 C18 1.545(2) . ?
C18 C111 1.522(3) . ?
C18 C19 1.528(2) . ?
C18 C110 1.533(2) . ?
C21 C22 1.390(2) . ?
C21 C26 1.400(2) . ?
C22 C23 1.396(2) . ?
C23 C24 1.386(3) . ?
C23 C231 1.508(2) . ?
C24 C25 1.395(2) . ?
C25 C26 1.381(2) . ?
C25 C251 1.511(3) . ?
C27 C28 1.546(2) . ?
C28 C210 1.526(2) . ?
C28 C211 1.534(2) . ?
C28 C29 1.535(2) . ?
C31 C32 1.395(2) . ?
C31 C36 1.407(2) . ?
C32 C33 1.394(2) . ?
C33 C34 1.391(2) . ?
C33 C331 1.507(3) . ?
C34 C35 1.392(3) . ?
C35 C36 1.381(2) . ?
C35 C351 1.508(2) . ?
C37 C38 1.545(2) . ?
C38 C311 1.526(2) . ?
C38 C310 1.526(2) . ?
C38 C39 1.532(2) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659966
