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#$Date: 2016-10-26 09:50:20 +0300 (Wed, 26 Oct 2016) $
#$Revision: 187593 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/05/8100525.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_8100525
loop_
_publ_author_name
'Cendrowski-Guillaume, Sophie'
'Le Gland, Gildas'
'Ephritikhine, Michel'
'Nierlich, Martine'
_publ_section_title
;
Crystal structure of (18-crown-6)bis(tetra-hydrofuran)potassiumbis
(2,3,4,5-tetramethylphospholyl)bis(borohydride)neodymium(III), [K
(C₁₂H₂₄O₆)(C₄H₈O)₂]{[C₄(CH₃)₄P]₂Nd(BH₄)₂}
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              35
_journal_page_last               37
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural     'C36 H72 B2 K Nd O8 P2'
_chemical_formula_sum            'C36 H72 B2 K Nd O8 P2'
_chemical_formula_weight         899.84
_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                98.29(3)
_cell_angle_beta                 94.07(3)
_cell_angle_gamma                104.26(3)
_cell_formula_units_Z            2
_cell_length_a                   10.489(2)
_cell_length_b                   11.784(2)
_cell_length_c                   19.103(4)
_cell_measurement_temperature    123(2)
_cell_volume                     2250.6(8)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.328
_refine_diff_density_rms         0.129
_cod_database_code               8100525
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
_atom_site_attached_hydrogens
Nd Nd 0.61753(5) 0.91132(5) 0.74440(3) 0.0415(2) Uani 1 2 d . . . 0
K1 K 0.0000 0.5000 0.5000 0.0654(10) Uani 1 1 d S . . 0
K2 K 0.0000 0.5000 0.0000 0.0608(9) Uani 1 1 d S . . 0
P1 P 0.5046(3) 1.0345(3) 0.63926(14) 0.0481(7) Uani 1 2 d . . . 0
P2 P 0.4770(3) 1.0016(2) 0.86276(14) 0.0476(7) Uani 1 2 d . . . 0
O1 O 0.8155(6) 0.3089(6) 0.5368(4) 0.0518(18) Uani 1 2 d . . . 0
O2 O 0.9370(6) 0.2794(6) 0.4106(4) 0.0499(18) Uani 1 2 d . . . 0
O3 O 1.1584(6) 0.4651(6) 0.3942(3) 0.0485(17) Uani 1 2 d . . . 0
O4 O 1.1616(8) 0.4172(8) 0.5700(5) 0.081(3) Uani 1 2 d . . . 0
O6 O 1.1765(6) 0.6865(6) 0.9525(3) 0.0481(17) Uani 1 2 d . . . 0
O7 O 1.2487(6) 0.5993(6) 1.0750(3) 0.0471(17) Uani 1 2 d . . . 0
O8 O 1.0895(6) 0.3805(6) 1.1005(3) 0.0446(17) Uani 1 2 d . . . 0
O9 O 0.9053(8) 0.6391(8) 1.0839(4) 0.072(2) Uani 1 2 d . . . 0
C1 C 0.6413(10) 0.9881(9) 0.6069(5) 0.047(3) Uani 1 2 d . . . 0
C2 C 0.7593(9) 1.0507(9) 0.6483(5) 0.046(3) Uani 1 2 d . . . 0
C3 C 0.7437(11) 1.1349(9) 0.7069(5) 0.051(3) Uani 1 2 d . . . 0
C4 C 0.6103(10) 1.1365(9) 0.7086(5) 0.046(2) Uani 1 2 d . . . 0
C5 C 0.6298(11) 0.8987(9) 0.5406(5) 0.051(3) Uani 1 2 d . . . 0
H5A H 0.6400 0.9388 0.5002 0.076 Uiso 1 2 calc R . . 0
H5B H 0.5445 0.8428 0.5344 0.076 Uiso 1 2 calc R . . 0
H5C H 0.6976 0.8575 0.5448 0.076 Uiso 1 2 calc R . . 0
C6 C 0.8952(10) 1.0411(10) 0.6282(6) 0.053(3) Uani 1 2 d . . . 0
H6A H 0.9249 1.0950 0.5960 0.080 Uiso 1 2 calc R . . 0
H6B H 0.8889 0.9614 0.6056 0.080 Uiso 1 2 calc R . . 0
H6C H 0.9572 1.0608 0.6703 0.080 Uiso 1 2 calc R . . 0
C7 C 0.8581(11) 1.2178(9) 0.7560(5) 0.054(3) Uani 1 2 d . . . 0
H7A H 0.8895 1.2887 0.7363 0.082 Uiso 1 2 calc R . . 0
H7B H 0.9283 1.1795 0.7613 0.082 Uiso 1 2 calc R . . 0
H7C H 0.8294 1.2380 0.8017 0.082 Uiso 1 2 calc R . . 0
C8 C 0.5634(11) 1.2276(9) 0.7581(6) 0.056(3) Uani 1 2 d . . . 0
H8A H 0.5683 1.2972 0.7367 0.084 Uiso 1 2 calc R . . 0
H8B H 0.6188 1.2487 0.8027 0.084 Uiso 1 2 calc R . . 0
H8C H 0.4735 1.1943 0.7662 0.084 Uiso 1 2 calc R . . 0
C9 C 0.5361(10) 0.8837(9) 0.8841(5) 0.045(3) Uani 1 2 d . . . 0
C10 C 0.4742(10) 0.7768(9) 0.8409(6) 0.050(3) Uani 1 2 d . . . 0
C11 C 0.3751(10) 0.7884(9) 0.7884(5) 0.047(3) Uani 1 2 d . . . 0
C12 C 0.3652(10) 0.9064(9) 0.7943(5) 0.048(3) Uani 1 2 d . . . 0
C13 C 0.6399(11) 0.8948(10) 0.9472(5) 0.058(3) Uani 1 2 d . . . 0
H13A H 0.5966 0.8838 0.9892 0.087 Uiso 1 2 calc R . . 0
H13B H 0.7006 0.9722 0.9545 0.087 Uiso 1 2 calc R . . 0
H13C H 0.6874 0.8354 0.9372 0.087 Uiso 1 2 calc R . . 0
C14 C 0.4964(12) 0.6580(10) 0.8501(6) 0.063(3) Uani 1 2 d . . . 0
H14A H 0.4411 0.6250 0.8840 0.095 Uiso 1 2 calc R . . 0
H14B H 0.5876 0.6681 0.8670 0.095 Uiso 1 2 calc R . . 0
H14C H 0.4748 0.6053 0.8052 0.095 Uiso 1 2 calc R . . 0
C15 C 0.2844(10) 0.6795(10) 0.7380(6) 0.062(3) Uani 1 2 d . . . 0
H15A H 0.2070 0.6482 0.7602 0.093 Uiso 1 2 calc R . . 0
H15B H 0.3314 0.6197 0.7282 0.093 Uiso 1 2 calc R . . 0
H15C H 0.2584 0.7031 0.6942 0.093 Uiso 1 2 calc R . . 0
C16 C 0.2557(10) 0.9409(9) 0.7517(6) 0.053(3) Uani 1 2 d . . . 0
H16A H 0.1798 0.9337 0.7776 0.079 Uiso 1 2 calc R . . 0
H16B H 0.2318 0.8891 0.7065 0.079 Uiso 1 2 calc R . . 0
H16C H 0.2869 1.0215 0.7442 0.079 Uiso 1 2 calc R . . 0
C17 C 0.7087(10) 0.3369(9) 0.5707(6) 0.052(3) Uani 1 2 d . . . 0
H17A H 0.6571 0.2679 0.5875 0.062 Uiso 1 2 calc R . . 0
H17B H 0.6512 0.3622 0.5376 0.062 Uiso 1 2 calc R . . 0
C18 C 0.7707(10) 0.2079(9) 0.4807(6) 0.054(3) Uani 1 2 d . . . 0
H18A H 0.7084 0.2236 0.4457 0.064 Uiso 1 2 calc R . . 0
H18B H 0.7261 0.1389 0.5001 0.064 Uiso 1 2 calc R . . 0
C19 C 0.8864(11) 0.1849(9) 0.4467(6) 0.054(3) Uani 1 2 d . . . 0
H19A H 0.9536 0.1790 0.4826 0.065 Uiso 1 2 calc R . . 0
H19B H 0.8600 0.1106 0.4135 0.065 Uiso 1 2 calc R . . 0
C20 C 1.0462(10) 0.2624(10) 0.3733(5) 0.052(3) Uani 1 2 d . . . 0
H20A H 1.0177 0.1916 0.3373 0.062 Uiso 1 2 calc R . . 0
H20B H 1.1154 0.2517 0.4063 0.062 Uiso 1 2 calc R . . 0
C21 C 1.0984(11) 0.3673(9) 0.3393(5) 0.050(3) Uani 1 2 d . . . 0
H21A H 1.1630 0.3516 0.3079 0.060 Uiso 1 2 calc R . . 0
H21B H 1.0269 0.3849 0.3114 0.060 Uiso 1 2 calc R . . 0
C22 C 1.2331(11) 0.5654(9) 0.3683(5) 0.053(3) Uani 1 2 d . . . 0
H22A H 1.1763 0.5916 0.3353 0.063 Uiso 1 2 calc R . . 0
H22B H 1.3031 0.5440 0.3431 0.063 Uiso 1 2 calc R . . 0
C23 C 1.1279(12) 0.3582(12) 0.6288(6) 0.068(4) Uani 1 2 d . . . 0
H23A H 1.0371 0.3101 0.6207 0.081 Uiso 1 2 calc R . . 0
H23B H 1.1390 0.4150 0.6723 0.081 Uiso 1 2 calc R . . 0
C24 C 1.2227(13) 0.2822(15) 0.6326(9) 0.096(5) Uani 1 2 d . . . 0
H24A H 1.1905 0.2078 0.5998 0.116 Uiso 1 2 calc R . . 0
H24B H 1.2360 0.2653 0.6804 0.116 Uiso 1 2 calc R . . 0
C25 C 1.3503(12) 0.3560(13) 0.6116(7) 0.080(4) Uani 1 2 d . . . 0
H25A H 1.4000 0.3060 0.5874 0.096 Uiso 1 2 calc R . . 0
H25B H 1.4055 0.4066 0.6528 0.096 Uiso 1 2 calc R . . 0
C26 C 1.2978(12) 0.4309(13) 0.5604(7) 0.080(4) Uani 1 2 d . . . 0
H26A H 1.3464 0.5139 0.5724 0.096 Uiso 1 2 calc R . . 0
H26B H 1.3074 0.4020 0.5114 0.096 Uiso 1 2 calc R . . 0
C27 C 1.1201(10) 0.7607(9) 0.9157(6) 0.051(3) Uani 1 2 d . . . 0
H27A H 1.1868 0.8090 0.8920 0.062 Uiso 1 2 calc R . . 0
H27B H 1.0860 0.8132 0.9489 0.062 Uiso 1 2 calc R . . 0
C28 C 1.2853(10) 0.7530(9) 1.0055(6) 0.048(3) Uani 1 2 d . . . 0
H28A H 1.2534 0.8014 1.0422 0.058 Uiso 1 2 calc R . . 0
H28B H 1.3516 0.8048 0.9835 0.058 Uiso 1 2 calc R . . 0
C29 C 1.3425(10) 0.6676(9) 1.0366(6) 0.051(3) Uani 1 2 d . . . 0
H29A H 1.3676 0.6152 0.9992 0.061 Uiso 1 2 calc R . . 0
H29B H 1.4215 0.7096 1.0685 0.061 Uiso 1 2 calc R . . 0
C30 C 1.2996(10) 0.5132(9) 1.1038(5) 0.047(3) Uani 1 2 d . . . 0
H30A H 1.3822 0.5512 1.1336 0.057 Uiso 1 2 calc R . . 0
H30B H 1.3166 0.4567 1.0657 0.057 Uiso 1 2 calc R . . 0
C31 C 1.1990(10) 0.4501(10) 1.1472(6) 0.054(3) Uani 1 2 d . . . 0
H31A H 1.2371 0.4001 1.1740 0.064 Uiso 1 2 calc R . . 0
H31B H 1.1720 0.5075 1.1806 0.064 Uiso 1 2 calc R . . 0
C32 C 0.9903(10) 0.3156(10) 1.1383(6) 0.055(3) Uani 1 2 d . . . 0
H32A H 0.9570 0.3701 1.1705 0.066 Uiso 1 2 calc R . . 0
H32B H 1.0277 0.2664 1.1659 0.066 Uiso 1 2 calc R . . 0
C33 C 0.8248(12) 0.5993(11) 1.1356(6) 0.064(3) Uani 1 2 d . . . 0
H33A H 0.8769 0.6151 1.1816 0.077 Uiso 1 2 calc R . . 0
H33B H 0.7855 0.5144 1.1232 0.077 Uiso 1 2 calc R . . 0
C34 C 0.7194(14) 0.6642(13) 1.1383(9) 0.095(5) Uani 1 2 d . . . 0
H34A H 0.6444 0.6246 1.1032 0.114 Uiso 1 2 calc R . . 0
H34B H 0.6893 0.6724 1.1851 0.114 Uiso 1 2 calc R . . 0
C35 C 0.7890(16) 0.7806(13) 1.1215(9) 0.096(5) Uani 1 2 d . . . 0
H35A H 0.8302 0.8352 1.1647 0.115 Uiso 1 2 calc R . . 0
H35B H 0.7279 0.8149 1.0966 0.115 Uiso 1 2 calc R . . 0
C36 C 0.8934(12) 0.7552(12) 1.0743(7) 0.071(4) Uani 1 2 d . . . 0
H36A H 0.8656 0.7560 1.0249 0.085 Uiso 1 2 calc R . . 0
H36B H 0.9772 0.8142 1.0887 0.085 Uiso 1 2 calc R . . 0
B1 B 0.5896(10) 0.7044(9) 0.6611(5) 0.034(2) Uani 1 2 d . . . 4
B2 B 0.8510(11) 0.9315(10) 0.8123(6) 0.041(3) Uani 1 2 d . . . 4
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 B2 2.629(11) . ?
Nd B1 2.650(10) . ?
Nd C11 2.847(9) . ?
Nd C4 2.851(10) . ?
Nd C3 2.858(10) . ?
Nd C12 2.866(10) . ?
Nd C10 2.869(10) . ?
Nd C2 2.886(9) . ?
Nd C9 2.897(9) . ?
Nd C1 2.907(10) . ?
Nd P1 2.982(3) . ?
Nd P2 2.995(3) . ?
K1 O4 2.546(9) . ?
K1 O4 2.546(9) 2_766 ?
K1 O3 2.755(6) 2_766 ?
K1 O3 2.755(6) . ?
K1 O1 2.796(7) 2_766 ?
K1 O1 2.796(6) . ?
K1 O2 2.797(7) 2_766 ?
K1 O2 2.797(7) . ?
K1 C23 3.530(13) . ?
K1 C23 3.530(13) 2_766 ?
K2 O9 2.551(9) . ?
K2 O9 2.551(9) 2_767 ?
K2 O7 2.777(6) . ?
K2 O7 2.777(6) 2_767 ?
K2 O8 2.779(6) . ?
K2 O8 2.779(6) 2_767 ?
K2 O6 2.808(6) . ?
K2 O6 2.808(6) 2_767 ?
K2 C33 3.509(13) . ?
K2 C33 3.509(13) 2_767 ?
P1 C4 1.762(10) . ?
P1 C1 1.775(11) . ?
P2 C9 1.741(11) . ?
P2 C12 1.748(11) . ?
O1 C17 1.416(12) . ?
O1 C18 1.439(12) . ?
O2 C19 1.408(11) . ?
O2 C20 1.431(12) . ?
O3 C22 1.421(11) . ?
O3 C21 1.423(11) . ?
O4 C23 1.425(13) . ?
O4 C26 1.425(14) . ?
O6 C27 1.407(11) . ?
O6 C28 1.451(11) . ?
O7 C30 1.416(11) . ?
O7 C29 1.426(11) . ?
O8 C31 1.403(12) . ?
O8 C32 1.437(11) . ?
O9 C33 1.402(13) . ?
O9 C36 1.441(14) . ?
C1 C2 1.395(13) . ?
C1 C5 1.503(14) . ?
C2 C3 1.432(14) . ?
C2 C6 1.530(14) . ?
C3 C4 1.407(15) . ?
C3 C7 1.507(14) . ?
C4 C8 1.525(14) . ?
C9 C10 1.383(14) . ?
C9 C13 1.534(14) . ?
C10 C11 1.437(14) . ?
C10 C14 1.506(15) . ?
C11 C12 1.408(14) . ?
C11 C15 1.547(14) . ?
C12 C16 1.529(14) . ?
C17 C22 1.491(14) 2_766 ?
C18 C19 1.480(15) . ?
C20 C21 1.482(14) . ?
C22 C17 1.491(14) 2_766 ?
C23 C24 1.499(18) . ?
C24 C25 1.519(16) . ?
C25 C26 1.566(18) . ?
C27 C32 1.505(14) 2_767 ?
C28 C29 1.465(14) . ?
C30 C31 1.507(14) . ?
C32 C27 1.505(14) 2_767 ?
C33 C34 1.491(18) . ?
C34 C35 1.477(19) . ?
C35 C36 1.524(18) . ?
