#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:44:31 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178752 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/06/4100696.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_4100696
loop_
_publ_author_name
'Emmanuel Terazzi'
'Stephane Torelli'
'Jean-Pierre Rivera'
'Jean-Marc Benech'
'Gerald Bernardinelli'
'Cyril Bourgogne'
'Bertrand Donnio'
'Daniel Guillon'
'Daniel Imbert'
'Jean-Claude Bunzli'
'Andre Pinto'
'Damien Jeannerat'
'Claude Piguet'
_publ_section_title
;
Molecular Control of Macroscopic Cubic, Columnar and Lamellar
Organizations in Luminescent Lanthanide-containing Thermotropic
Liquid Crystals.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0446101
_journal_year                    2005
_chemical_formula_moiety         'C52 H48 B2 Fe N12'
_chemical_formula_sum            'C52 H48 B2 Fe N12'
_chemical_formula_weight         918.49
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 120.6730(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.9570(12)
_cell_length_b                   10.0679(5)
_cell_length_c                   21.0622(10)
_cell_measurement_temperature    294(1)
_cell_volume                     4734.2(4)
_diffrn_ambient_temperature      294(1)
_exptl_crystal_density_diffrn    1.289
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4100696
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Fe1 Fe 0.5000 0.18960(4) 0.7500 0.03507(16) Uani 1 2 d S . .
B1 B 0.42656(12) 0.1860(3) 0.57186(13) 0.0440(7) Uani 1 1 d . . .
C11 C 0.32604(12) 0.2154(3) 0.56893(13) 0.0691(9) Uani 1 1 d . . .
H11 H 0.3017 0.2246 0.5181 0.083 Uiso 1 1 calc R . .
C12 C 0.30668(12) 0.2172(3) 0.61786(14) 0.0801(10) Uani 1 1 d . . .
H12 H 0.2676 0.2279 0.6076 0.096 Uiso 1 1 calc R . .
C13 C 0.35756(11) 0.1996(3) 0.68621(12) 0.0554(7) Uani 1 1 d . . .
C14 C 0.36082(13) 0.1886(3) 0.75898(14) 0.0839(10) Uani 1 1 d . . .
H14A H 0.4019 0.1805 0.7977 0.126 Uiso 1 1 calc R . .
H14B H 0.3389 0.1116 0.7589 0.126 Uiso 1 1 calc R . .
H14C H 0.3437 0.2666 0.7671 0.126 Uiso 1 1 calc R . .
C21 C 0.48130(13) -0.0322(3) 0.56812(14) 0.0778(10) Uani 1 1 d . . .
H21 H 0.4651 -0.0388 0.5174 0.093 Uiso 1 1 calc R . .
C22 C 0.52396(13) -0.1127(3) 0.61888(16) 0.0865(11) Uani 1 1 d . . .
H22 H 0.5420 -0.1846 0.6102 0.104 Uiso 1 1 calc R . .
C23 C 0.53523(12) -0.0660(3) 0.68662(14) 0.0620(8) Uani 1 1 d . . .
C24 C 0.57841(14) -0.1197(3) 0.76185(16) 0.0893(11) Uani 1 1 d . . .
H24A H 0.5936 -0.0481 0.7968 0.134 Uiso 1 1 calc R . .
H24B H 0.6110 -0.1627 0.7610 0.134 Uiso 1 1 calc R . .
H24C H 0.5583 -0.1826 0.7760 0.134 Uiso 1 1 calc R . .
C31 C 0.49594(12) 0.3732(3) 0.56784(13) 0.0761(10) Uani 1 1 d . . .
H31 H 0.4860 0.3641 0.5189 0.091 Uiso 1 1 calc R . .
C32 C 0.53710(14) 0.4592(3) 0.61714(15) 0.0929(12) Uani 1 1 d . . .
H32 H 0.5597 0.5208 0.6088 0.112 Uiso 1 1 calc R . .
C33 C 0.53828(14) 0.4358(3) 0.68236(13) 0.0736(9) Uani 1 1 d . . .
C34 C 0.57641(17) 0.5032(3) 0.75538(15) 0.1101(14) Uani 1 1 d . . .
H34A H 0.5535 0.5712 0.7617 0.165 Uiso 1 1 calc R . .
H34B H 0.6107 0.5425 0.7567 0.165 Uiso 1 1 calc R . .
H34C H 0.5895 0.4392 0.7944 0.165 Uiso 1 1 calc R . .
C41 C 0.38374(10) 0.1836(3) 0.48256(12) 0.0487(6) Uani 1 1 d . . .
C42 C 0.35575(11) 0.0668(3) 0.44567(12) 0.0588(7) Uani 1 1 d . . .
H42 H 0.3622 -0.0101 0.4732 0.071 Uiso 1 1 calc R . .
C43 C 0.31873(11) 0.0603(3) 0.36976(12) 0.0628(8) Uani 1 1 d . . .
H43 H 0.3012 -0.0201 0.3474 0.075 Uiso 1 1 calc R . .
C44 C 0.30776(11) 0.1727(3) 0.32702(12) 0.0579(7) Uani 1 1 d . . .
C45 C 0.33164(11) 0.2921(3) 0.36258(12) 0.0586(7) Uani 1 1 d . . .
H45 H 0.3230 0.3700 0.3352 0.070 Uiso 1 1 calc R . .
C46 C 0.36832(11) 0.2963(3) 0.43875(12) 0.0535(7) Uani 1 1 d . . .
H46 H 0.3832 0.3780 0.4614 0.064 Uiso 1 1 calc R . .
C47 C 0.27242(12) 0.1657(3) 0.24729(13) 0.0651(8) Uani 1 1 d . . .
C48 C 0.24417(13) 0.1596(3) 0.18224(14) 0.0662(8) Uani 1 1 d . . .
C49 C 0.21026(14) 0.1504(3) 0.10297(13) 0.0660(8) Uani 1 1 d . . .
C50 C 0.15055(16) 0.1827(3) 0.06392(16) 0.1004(12) Uani 1 1 d . . .
H50 H 0.1319 0.2127 0.0889 0.120 Uiso 1 1 calc R . .
C51 C 0.1180(2) 0.1713(4) -0.0115(2) 0.1334(19) Uani 1 1 d . . .
H51 H 0.0776 0.1940 -0.0372 0.160 Uiso 1 1 calc R . .
C52 C 0.1442(3) 0.1277(5) -0.04836(19) 0.143(2) Uani 1 1 d . . .
H52 H 0.1221 0.1214 -0.0996 0.172 Uiso 1 1 calc R . .
C53 C 0.2031(3) 0.0925(5) -0.0113(2) 0.158(2) Uani 1 1 d . . .
H53 H 0.2209 0.0607 -0.0369 0.189 Uiso 1 1 calc R . .
C54 C 0.23641(18) 0.1044(4) 0.06517(17) 0.1179(15) Uani 1 1 d . . .
H54 H 0.2767 0.0809 0.0906 0.142 Uiso 1 1 calc R . .
N11 N 0.40517(8) 0.18921(18) 0.67862(9) 0.0418(5) Uani 1 1 d . . .
N12 N 0.38510(8) 0.19857(18) 0.60475(9) 0.0400(5) Uani 1 1 d . . .
N21 N 0.50062(8) 0.03895(19) 0.67670(9) 0.0469(5) Uani 1 1 d . . .
N22 N 0.46582(8) 0.0589(2) 0.60189(9) 0.0476(5) Uani 1 1 d . . .
N31 N 0.49925(10) 0.34093(19) 0.67320(9) 0.0529(6) Uani 1 1 d . . .
N32 N 0.47187(9) 0.30338(19) 0.60024(9) 0.0498(5) Uani 1 1 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
Fe1 N11 2.1316(18) . ?
Fe1 N11 2.1316(18) 2_656 ?
Fe1 N21 2.1701(18) 2_656 ?
Fe1 N21 2.1701(18) . ?
Fe1 N31 2.2151(19) 2_656 ?
Fe1 N31 2.2151(19) . ?
B1 N12 1.554(3) . ?
B1 N22 1.555(3) . ?
B1 N32 1.556(3) . ?
B1 C41 1.625(3) . ?
C11 N12 1.330(3) . ?
C11 C12 1.358(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.381(3) . ?
C12 H12 0.9300 . ?
C13 N11 1.329(3) . ?
C13 C14 1.495(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C21 N22 1.342(3) . ?
C21 C22 1.349(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.384(3) . ?
C22 H22 0.9300 . ?
C23 N21 1.333(3) . ?
C23 C24 1.499(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C31 N32 1.336(3) . ?
C31 C32 1.356(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.379(4) . ?
C32 H32 0.9300 . ?
C33 N31 1.333(3) . ?
C33 C34 1.501(3) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C41 C46 1.387(3) . ?
C41 C42 1.392(3) . ?
C42 C43 1.384(3) . ?
C42 H42 0.9300 . ?
C43 C44 1.382(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.385(3) . ?
C44 C47 1.447(3) . ?
C45 C46 1.387(3) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C48 1.181(3) . ?
C48 C49 1.439(3) . ?
C49 C54 1.364(4) . ?
C49 C50 1.373(4) . ?
C50 C51 1.372(4) . ?
C50 H50 0.9300 . ?
C51 C52 1.340(7) . ?
C51 H51 0.9300 . ?
C52 C53 1.360(7) . ?
C52 H52 0.9300 . ?
C53 C54 1.390(4) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
N11 N12 1.369(2) . ?
N21 N22 1.374(2) . ?
N31 N32 1.377(2) . ?
