#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/15/4061549.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_4061549
loop_
_publ_author_name
'Roger, M.'
'Belkhiri, L.'
'Thuéry, P.'
'Arliguie, T.'
'Fourmigué, M.'
'Boucekkine, A.'
'Ephritikhine, M.'
_publ_section_title
;
Lanthanide(III) / Actinide(III) Differentiation
 in Mixed Cyclopentadienyl / Dithiolene Compounds from
 X-Ray Diffraction and Density Functional Theory Analysis
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              4940
_journal_page_last               4952
_journal_paper_doi               10.1021/om050329z
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C64 H100 K2 Nd2 O4 S8'
_chemical_formula_weight         1556.60
_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                 98.245(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.8713(19)
_cell_length_b                   15.9521(15)
_cell_length_c                   16.005(2)
_cell_measurement_temperature    100(2)
_cell_volume                     3504.9(7)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.475
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4061549
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
Nd Nd 0.714170(12) 0.435963(10) 0.779991(9) 0.01569(6) Uani 1 1 d . . .
K K 1.05715(5) 0.44063(4) 0.89366(4) 0.02107(15) Uani 1 1 d . . .
S1 S 0.83103(6) 0.48451(5) 0.92914(4) 0.01894(17) Uani 1 1 d . . .
S2 S 0.88216(6) 0.33508(5) 0.79079(4) 0.01967(17) Uani 1 1 d . . .
S3 S 0.93948(7) 0.22204(5) 0.93163(5) 0.02425(19) Uani 1 1 d . . .
S4 S 0.86248(7) 0.36758(5) 1.06559(4) 0.02464(19) Uani 1 1 d . . .
C1 C 0.8640(2) 0.37969(19) 0.95570(17) 0.0177(6) Uani 1 1 d . . .
C2 C 0.8893(2) 0.32159(18) 0.90103(17) 0.0182(7) Uani 1 1 d . . .
C3 C 0.9869(3) 0.2373(2) 1.0418(2) 0.0309(8) Uani 1 1 d . . .
H3A H 1.0165 0.1855 1.0647 0.037 Uiso 1 1 calc R . .
H3B H 1.0372 0.2800 1.0466 0.037 Uiso 1 1 calc R . .
C4 C 0.9083(3) 0.2634(2) 1.0930(2) 0.0339(9) Uani 1 1 d . . .
H4A H 0.9344 0.2619 1.1525 0.041 Uiso 1 1 calc R . .
H4B H 0.8549 0.2236 1.0835 0.041 Uiso 1 1 calc R . .
C5 C 0.8170(2) 0.5688(2) 0.72231(17) 0.0204(7) Uani 1 1 d . . .
C6 C 0.7990(2) 0.51320(19) 0.65316(18) 0.0202(7) Uani 1 1 d . . .
C7 C 0.6974(2) 0.51259(19) 0.62409(18) 0.0206(7) Uani 1 1 d . . .
C8 C 0.6526(2) 0.5683(2) 0.67551(18) 0.0228(7) Uani 1 1 d . . .
C9 C 0.7266(3) 0.60194(19) 0.73716(19) 0.0230(7) Uani 1 1 d . . .
C10 C 0.9161(3) 0.5962(2) 0.7637(2) 0.0337(9) Uani 1 1 d . . .
H10A H 0.9620 0.5517 0.7605 0.051 Uiso 1 1 calc R . .
H10B H 0.9135 0.6095 0.8218 0.051 Uiso 1 1 calc R . .
H10C H 0.9360 0.6448 0.7353 0.051 Uiso 1 1 calc R . .
C11 C 0.8761(3) 0.4710(2) 0.6111(2) 0.0295(8) Uani 1 1 d . . .
H11A H 0.9091 0.5121 0.5818 0.044 Uiso 1 1 calc R . .
H11B H 0.8463 0.4301 0.5715 0.044 Uiso 1 1 calc R . .
H11C H 0.9220 0.4438 0.6529 0.044 Uiso 1 1 calc R . .
C12 C 0.6492(3) 0.4686(2) 0.54586(19) 0.0315(8) Uani 1 1 d . . .
H12A H 0.6681 0.4952 0.4969 0.047 Uiso 1 1 calc R . .
H12B H 0.5797 0.4718 0.5434 0.047 Uiso 1 1 calc R . .
H12C H 0.6690 0.4109 0.5474 0.047 Uiso 1 1 calc R . .
C13 C 0.5498(3) 0.6019(2) 0.6574(2) 0.0357(9) Uani 1 1 d . . .
H13A H 0.5512 0.6581 0.6362 0.054 Uiso 1 1 calc R . .
H13B H 0.5210 0.6019 0.7085 0.054 Uiso 1 1 calc R . .
H13C H 0.5120 0.5671 0.6161 0.054 Uiso 1 1 calc R . .
C14 C 0.7130(3) 0.6677(2) 0.8013(2) 0.0364(9) Uani 1 1 d . . .
H14A H 0.7564 0.6569 0.8525 0.055 Uiso 1 1 calc R . .
H14B H 0.6469 0.6665 0.8127 0.055 Uiso 1 1 calc R . .
H14C H 0.7270 0.7219 0.7798 0.055 Uiso 1 1 calc R . .
C15 C 0.6209(3) 0.3038(2) 0.8477(2) 0.0292(8) Uani 1 1 d . . .
C16 C 0.5876(2) 0.3024(2) 0.7592(2) 0.0256(7) Uani 1 1 d . . .
C17 C 0.5264(2) 0.3728(2) 0.74035(19) 0.0219(7) Uani 1 1 d . . .
C18 C 0.5253(3) 0.4192(2) 0.8151(2) 0.0250(7) Uani 1 1 d . . .
C19 C 0.5838(3) 0.3763(2) 0.8814(2) 0.0286(8) Uani 1 1 d . . .
C20 C 0.6770(3) 0.2348(3) 0.8966(3) 0.0495(12) Uani 1 1 d . . .
H20A H 0.7123 0.2572 0.9477 0.074 Uiso 1 1 calc R . .
H20B H 0.7219 0.2105 0.8631 0.074 Uiso 1 1 calc R . .
H20C H 0.6326 0.1925 0.9103 0.074 Uiso 1 1 calc R . .
C21 C 0.6077(3) 0.2354(2) 0.6984(3) 0.0417(10) Uani 1 1 d . . .
H21A H 0.5548 0.1960 0.6912 0.063 Uiso 1 1 calc R . .
H21B H 0.6669 0.2068 0.7200 0.063 Uiso 1 1 calc R . .
H21C H 0.6142 0.2603 0.6449 0.063 Uiso 1 1 calc R . .
C22 C 0.4605(3) 0.3853(2) 0.6576(2) 0.0338(9) Uani 1 1 d . . .
H22A H 0.4928 0.3659 0.6120 0.051 Uiso 1 1 calc R . .
H22B H 0.4454 0.4438 0.6499 0.051 Uiso 1 1 calc R . .
H22C H 0.4013 0.3542 0.6582 0.051 Uiso 1 1 calc R . .
C23 C 0.4653(3) 0.4962(2) 0.8260(2) 0.0368(9) Uani 1 1 d . . .
H23A H 0.4223 0.4849 0.8666 0.055 Uiso 1 1 calc R . .
H23B H 0.4278 0.5108 0.7728 0.055 Uiso 1 1 calc R . .
H23C H 0.5078 0.5418 0.8455 0.055 Uiso 1 1 calc R . .
C24 C 0.5948(3) 0.4022(3) 0.9731(2) 0.0452(11) Uani 1 1 d . . .
H24A H 0.6068 0.4614 0.9776 0.068 Uiso 1 1 calc R . .
H24B H 0.6485 0.3725 1.0043 0.068 Uiso 1 1 calc R . .
H24C H 0.5361 0.3891 0.9957 0.068 Uiso 1 1 calc R . .
O1 O 1.1994(2) 0.32714(16) 0.92484(18) 0.0429(7) Uani 1 1 d . . .
O2 O 1.1455(2) 0.47387(15) 0.76098(14) 0.0332(6) Uani 1 1 d . . .
C25 C 1.2966(3) 0.3593(3) 0.9345(3) 0.0471(11) Uani 1 1 d . . .
H25A H 1.3015 0.4100 0.9682 0.057 Uiso 1 1 calc R . .
H25B H 1.3153 0.3721 0.8798 0.057 Uiso 1 1 calc R . .
C26 C 1.3627(3) 0.2912(3) 0.9786(3) 0.0481(11) Uani 1 1 d . . .
H26A H 1.4139 0.2767 0.9458 0.058 Uiso 1 1 calc R . .
H26B H 1.3920 0.3093 1.0343 0.058 Uiso 1 1 calc R . .
C27 C 1.2954(3) 0.2182(2) 0.9842(2) 0.0380(9) Uani 1 1 d . . .
H27A H 1.3255 0.1661 0.9705 0.046 Uiso 1 1 calc R . .
H27B H 1.2771 0.2138 1.0404 0.046 Uiso 1 1 calc R . .
C28 C 1.2090(3) 0.2384(2) 0.9203(3) 0.0380(9) Uani 1 1 d . . .
H28A H 1.2199 0.2212 0.8643 0.046 Uiso 1 1 calc R . .
H28B H 1.1511 0.2106 0.9340 0.046 Uiso 1 1 calc R . .
C29 C 1.1598(3) 0.4064(2) 0.7060(2) 0.0345(9) Uani 1 1 d . . .
H29A H 1.1064 0.3667 0.7028 0.041 Uiso 1 1 calc R . .
H29B H 1.2203 0.3773 0.7254 0.041 Uiso 1 1 calc R . .
C30 C 1.1633(3) 0.4469(2) 0.6215(2) 0.0320(8) Uani 1 1 d . . .
H30A H 1.0983 0.4571 0.5919 0.038 Uiso 1 1 calc R . .
H30B H 1.1992 0.4127 0.5864 0.038 Uiso 1 1 calc R . .
C31 C 1.2162(3) 0.5287(2) 0.6461(2) 0.0264(7) Uani 1 1 d . . .
H31A H 1.2862 0.5214 0.6519 0.032 Uiso 1 1 calc R . .
H31B H 1.1968 0.5722 0.6048 0.032 Uiso 1 1 calc R . .
C32 C 1.1838(3) 0.5493(2) 0.7300(2) 0.0286(8) Uani 1 1 d . . .
H32A H 1.2386 0.5694 0.7695 0.034 Uiso 1 1 calc R . .
H32B H 1.1342 0.5926 0.7229 0.034 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
Nd C9 2.747(3) . ?
Nd C16 2.750(3) . ?
Nd C8 2.752(3) . ?
Nd C7 2.758(3) . ?
Nd C19 2.766(3) . ?
Nd C18 2.770(3) . ?
Nd C15 2.773(3) . ?
Nd C6 2.776(3) . ?
Nd C17 2.780(3) . ?
Nd C5 2.785(3) . ?
Nd S1 2.7958(9) . ?
Nd S2 2.8168(9) . ?
Nd C1 3.370(3) . ?
Nd C2 3.411(3) . ?
Nd K 4.8443(11) . ?
Nd Nd 10.0317(18) 3_767 ?
K O2 2.653(2) . ?
K O1 2.671(3) . ?
K C2 3.020(3) . ?
K C1 3.142(3) . ?
K S2 3.2080(11) . ?
K S1 3.2578(10) 3_767 ?
K S4 3.2894(11) 3_767 ?
K S1 3.3408(12) . ?
K K 4.3859(14) 3_767 ?
S1 C1 1.769(3) . ?
S1 K 3.2578(10) 3_767 ?
S2 C2 1.766(3) . ?
S3 C2 1.774(3) . ?
S3 C3 1.808(3) . ?
S4 C1 1.773(3) . ?
S4 C4 1.811(4) . ?
S4 K 3.2894(11) 3_767 ?
C1 C2 1.355(4) . ?
C3 C4 1.514(5) . ?
C5 C6 1.413(4) . ?
C5 C9 1.413(5) . ?
C5 C10 1.502(5) . ?
C6 C7 1.419(5) . ?
C6 C11 1.502(5) . ?
C7 C8 1.415(5) . ?
C7 C12 1.506(4) . ?
C8 C9 1.423(5) . ?
C8 C13 1.511(5) . ?
C9 C14 1.498(4) . ?
C15 C19 1.405(5) . ?
C15 C16 1.425(5) . ?
C15 C20 1.502(5) . ?
C16 C17 1.414(5) . ?
C16 C21 1.500(5) . ?
C17 C18 1.408(4) . ?
C17 C22 1.512(4) . ?
C18 C19 1.417(5) . ?
C18 C23 1.506(5) . ?
C19 C24 1.512(5) . ?
O1 C28 1.425(4) . ?
O1 C25 1.431(5) . ?
O2 C29 1.422(4) . ?
O2 C32 1.432(4) . ?
C25 C26 1.527(6) . ?
C26 C27 1.503(6) . ?
C27 C28 1.495(5) . ?
C29 C30 1.506(5) . ?
C30 C31 1.520(5) . ?
C31 C32 1.512(4) . ?
