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#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/01/8100138.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_8100138
loop_
_publ_author_name
'Wei, Dan-Yi'
'Xie, Hong-Zhen'
'Zheng, Yue-Qing'
_publ_section_title
;
Crystal structure of hexaphenanthrolinium (hexanitrato)-neodymate(III) 
trinitrate, (C₁₂H₉N₂)₆[Nd(NO₃)₆](NO₃)₃
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              239
_journal_page_last               240
_journal_volume                  219
_journal_year                    2004
_chemical_formula_moiety         (phenH)~6~[Nd(NO~3~)~6~](NO~3~)~3~
_chemical_formula_sum            'C72 H54 N21 Nd O27'
_chemical_formula_weight         1789.60
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   17.5893(6)
_cell_length_b                   17.5893(6)
_cell_length_c                   40.1964(18)
_cell_measurement_temperature    293(2)
_cell_volume                     10770.0(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.656
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               8100138
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd Nd 0.0000 0.0000 0.0000 0.03562(6) Uani 1 6 b d S . .
O1 O -0.11477(11) -0.06870(9) 0.04889(4) 0.0569(3) Uani 1 36 f d . . .
O2 O -0.13083(8) 0.02123(8) 0.01746(3) 0.0518(3) Uani 1 36 f d . . .
O3 O -0.23617(9) -0.06472(11) 0.05069(4) 0.0778(5) Uani 1 36 f d . . .
N1 N -0.16250(9) -0.03790(9) 0.03938(4) 0.0495(3) Uani 1 36 f d . . .
N2 N 0.56465(10) 0.05628(12) 0.04252(4) 0.0598(4) Uani 1 36 f d . . .
N3 N 0.47515(11) 0.14707(11) 0.03732(5) 0.0589(4) Uani 1 36 f d . . .
C1 C 0.60501(13) 0.00963(16) 0.04554(6) 0.0673(5) Uani 1 36 f d . . .
H1 H 0.6660 0.0397 0.0448 0.081(3) Uiso 1 36 f calc R . .
C2 C 0.56219(14) -0.08067(17) 0.04970(5) 0.0658(5) Uani 1 36 f d . . .
H2 H 0.5942 -0.1094 0.0520 0.081(3) Uiso 1 36 f calc R . .
C3 C 0.47262(14) -0.12709(15) 0.05040(5) 0.0615(4) Uani 1 36 f d . . .
H3 H 0.4428 -0.1877 0.0532 0.081(3) Uiso 1 36 f calc R . .
C4 C 0.42610(12) -0.08136(12) 0.04683(4) 0.0503(3) Uani 1 36 f d . . .
C5 C 0.33180(13) -0.12462(13) 0.04698(5) 0.0603(4) Uani 1 36 f d . . .
H5 H 0.2993 -0.1852 0.0495 0.081(3) Uiso 1 36 f calc R . .
C6 C 0.28983(11) -0.07898(12) 0.04350(5) 0.0589(4) Uani 1 36 f d . . .
H6 H 0.2288 -0.1086 0.0434 0.081(3) Uiso 1 36 f calc R . .
C7 C 0.33769(10) 0.01490(11) 0.03985(4) 0.0475(3) Uani 1 36 f d . . .
C8 C 0.29677(11) 0.06548(13) 0.03623(5) 0.0560(4) Uani 1 36 f d . . .
H8 H 0.2358 0.0380 0.0358 0.081(3) Uiso 1 36 f calc R . .
C9 C 0.34594(15) 0.15495(15) 0.03328(6) 0.0629(5) Uani 1 36 f d . . .
H9 H 0.3187 0.1883 0.0306 0.081(3) Uiso 1 36 f calc R . .
C10 C 0.43670(14) 0.19527(15) 0.03429(6) 0.0661(5) Uani 1 36 f d . . .
H10 H 0.4707 0.2561 0.0329 0.081(3) Uiso 1 36 f calc R . .
C11 C 0.42966(10) 0.05817(11) 0.03999(4) 0.0452(3) Uani 1 36 f d . . .
C12 C 0.47574(11) 0.01021(12) 0.04311(4) 0.0466(3) Uani 1 36 f d . . .
N4 N 0.6667 0.3333 0.00369(10) 0.0672(9) Uani 1 12 c d S . .
O4 O 0.64597(16) 0.25473(16) 0.00635(9) 0.1204(10) Uani 1 36 f d . . .
N5 N 0.6667 0.3333 0.0833 0.0678(13) Uani 1 6 a d S . .
O5A O 0.5843(8) 0.305(3) 0.0915(8) 0.089(4) Uani 0.25 36 f d P . .
O5B O 0.608(2) 0.341(2) 0.0728(8) 0.089(4) Uani 0.25 36 f d P . .
H3B H 0.5271(19) 0.1745(18) 0.0368(7) 0.086(8) Uiso 1 36 f d . . .
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 O2 2.6051(11) 21 ?
Nd O2 2.6051(11) 3 ?
Nd O2 2.6051(11) 2 ?
Nd O2 2.6051(11) 19 ?
Nd O2 2.6051(11) . ?
Nd O2 2.6051(11) 20 ?
Nd O1 2.6379(15) 21 ?
Nd O1 2.6379(15) 19 ?
Nd O1 2.6379(15) 20 ?
Nd O1 2.6379(15) 2 ?
Nd O1 2.6379(15) . ?
Nd O1 2.6379(15) 3 ?
O1 N1 1.265(2) . ?
O2 N1 1.2607(18) . ?
O3 N1 1.2236(18) . ?
N2 C1 1.332(3) . ?
N2 C12 1.355(2) . ?
N3 C10 1.328(3) . ?
N3 C11 1.359(2) . ?
N3 H3B 0.79(3) . ?
C1 C2 1.386(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.365(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.413(3) . ?
C3 H3 0.9300 . ?
C4 C12 1.405(3) . ?
C4 C5 1.438(3) . ?
C5 C6 1.342(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.438(3) . ?
C6 H6 0.9300 . ?
C7 C11 1.402(2) . ?
C7 C8 1.404(2) . ?
C8 C9 1.370(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.386(3) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.438(2) . ?
N4 O4 1.246(3) . ?
N4 O4 1.246(3) 2_655 ?
N4 O4 1.246(3) 3_665 ?
N5 O5B 1.19(2) 17_554 ?
N5 O5B 1.19(2) 18_654 ?
N5 O5B 1.19(2) 2_655 ?
N5 O5B 1.19(2) 3_665 ?
N5 O5B 1.19(2) . ?
N5 O5B 1.19(2) 16_544 ?
N5 O5A 1.318(17) 17_554 ?
N5 O5A 1.318(17) 2_655 ?
N5 O5A 1.318(17) 3_665 ?
N5 O5A 1.318(17) . ?
N5 O5A 1.318(17) 18_654 ?
N5 O5A 1.318(17) 16_544 ?
O5A O5B 0.34(6) 17_554 ?
O5A O5B 0.935(11) . ?
O5A O5A 1.07(7) 17_554 ?
O5A O5A 1.78(8) 16_544 ?
O5B O5A 0.34(6) 17_554 ?
O5B O5B 0.88(6) 17_554 ?
