#------------------------------------------------------------------------------
#$Date: 2016-02-25 08:43:00 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176914 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/07/4100703.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_4100703
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_sum            'C27 H37 Sm'
_chemical_formula_weight         511.92
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.9095(15)
_cell_length_b                   9.9404(9)
_cell_length_c                   15.1263(14)
_cell_measurement_temperature    163(2)
_cell_volume                     2392.2(4)
_diffrn_ambient_temperature      163(2)
_exptl_crystal_density_diffrn    1.421
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               4100703
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'
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
Sm1 Sm 0.224485(7) 0.473061(12) 0.69536(2) 0.01737(5) Uani 1 1 d . . .
C1 C 0.1229(2) 0.3358(3) 0.5790(2) 0.0263(7) Uani 1 1 d . . .
C2 C 0.06803(19) 0.4155(4) 0.6302(2) 0.0260(7) Uani 1 1 d . . .
C3 C 0.0674(2) 0.3638(4) 0.7178(2) 0.0255(8) Uani 1 1 d . . .
C4 C 0.1247(2) 0.2538(3) 0.7203(2) 0.0266(8) Uani 1 1 d . . .
C5 C 0.1589(2) 0.2379(3) 0.6340(2) 0.0289(7) Uani 1 1 d . . .
C6 C 0.1307(2) 0.3438(4) 0.4788(2) 0.0365(8) Uani 1 1 d . . .
H6A H 0.0993 0.4218 0.4571 0.055 Uiso 1 1 calc R . .
H6B H 0.1079 0.2615 0.4523 0.055 Uiso 1 1 calc R . .
H6C H 0.1901 0.3531 0.4625 0.055 Uiso 1 1 calc R . .
C7 C 0.0134(2) 0.5284(4) 0.5988(3) 0.0339(8) Uani 1 1 d . . .
H7A H -0.0178 0.5659 0.6489 0.051 Uiso 1 1 calc R . .
H7B H -0.0263 0.4945 0.5545 0.051 Uiso 1 1 calc R . .
H7C H 0.0485 0.5987 0.5723 0.051 Uiso 1 1 calc R . .
C8 C 0.0042(2) 0.4040(5) 0.7863(3) 0.0404(9) Uani 1 1 d . . .
H8A H -0.0260 0.4842 0.7662 0.061 Uiso 1 1 calc R . .
H8B H 0.0331 0.4237 0.8420 0.061 Uiso 1 1 calc R . .
H8C H -0.0357 0.3302 0.7953 0.061 Uiso 1 1 calc R . .
C9 C 0.1390(3) 0.1558(4) 0.7945(3) 0.0432(10) Uani 1 1 d . . .
H9A H 0.1095 0.1869 0.8476 0.065 Uiso 1 1 calc R . .
H9B H 0.1994 0.1494 0.8070 0.065 Uiso 1 1 calc R . .
H9C H 0.1176 0.0670 0.7775 0.065 Uiso 1 1 calc R . .
C10 C 0.2176(3) 0.1268(4) 0.6070(3) 0.0441(10) Uani 1 1 d . . .
H10A H 0.2329 0.0735 0.6591 0.066 Uiso 1 1 calc R . .
H10B H 0.2684 0.1656 0.5807 0.066 Uiso 1 1 calc R . .
H10C H 0.1897 0.0688 0.5636 0.066 Uiso 1 1 calc R . .
C11 C 0.3440(2) 0.5823(4) 0.8027(2) 0.0195(7) Uani 1 1 d . . .
C12 C 0.2880(2) 0.6878(3) 0.7854(2) 0.0234(6) Uani 1 1 d . . .
C13 C 0.2091(2) 0.6548(5) 0.8257(3) 0.0244(9) Uani 1 1 d . . .
C14 C 0.2193(2) 0.5296(4) 0.8691(2) 0.0243(8) Uani 1 1 d . . .
C15 C 0.3026(3) 0.4831(4) 0.8529(2) 0.0220(7) Uani 1 1 d . . .
C16 C 0.4375(2) 0.5792(5) 0.7820(2) 0.0361(8) Uani 1 1 d . . .
H16A H 0.4611 0.4927 0.8009 0.054 Uiso 1 1 calc R . .
H16B H 0.4657 0.6524 0.8137 0.054 Uiso 1 1 calc R . .
H16C H 0.4459 0.5904 0.7183 0.054 Uiso 1 1 calc R . .
C17 C 0.3073(3) 0.8219(4) 0.7448(2) 0.0386(9) Uani 1 1 d . . .
H17A H 0.2557 0.8755 0.7414 0.058 Uiso 1 1 calc R . .
H17B H 0.3301 0.8088 0.6853 0.058 Uiso 1 1 calc R . .
H17C H 0.3487 0.8692 0.7814 0.058 Uiso 1 1 calc R . .
C18 C 0.1337(2) 0.7431(4) 0.8274(3) 0.0391(9) Uani 1 1 d . . .
H18A H 0.1442 0.8234 0.7915 0.059 Uiso 1 1 calc R . .
H18B H 0.1217 0.7700 0.8885 0.059 Uiso 1 1 calc R . .
H18C H 0.0853 0.6941 0.8034 0.059 Uiso 1 1 calc R . .
C19 C 0.1586(2) 0.4625(4) 0.9318(2) 0.0351(9) Uani 1 1 d . . .
H19A H 0.1821 0.3766 0.9517 0.053 Uiso 1 1 calc R . .
H19B H 0.1051 0.4465 0.9015 0.053 Uiso 1 1 calc R . .
H19C H 0.1491 0.5210 0.9831 0.053 Uiso 1 1 calc R . .
C20 C 0.3411(2) 0.3557(4) 0.8875(3) 0.0380(9) Uani 1 1 d . . .
H20A H 0.2987 0.3047 0.9205 0.057 Uiso 1 1 calc R . .
H20B H 0.3882 0.3778 0.9266 0.057 Uiso 1 1 calc R . .
H20C H 0.3615 0.3013 0.8379 0.057 Uiso 1 1 calc R . .
C21 C 0.2402(3) 0.6297(5) 0.5656(3) 0.0250(9) Uani 1 1 d . . .
H21A H 0.207(3) 0.593(5) 0.530(3) 0.020(11) Uiso 1 1 d . . .
H21B H 0.245(3) 0.707(5) 0.567(3) 0.024(10) Uiso 1 1 d . . .
C22 C 0.3247(2) 0.5717(5) 0.5559(2) 0.0257(8) Uani 1 1 d . . .
C23 C 0.3368(3) 0.4318(4) 0.5541(2) 0.0308(8) Uani 1 1 d . . .
C24 C 0.4177(3) 0.3757(4) 0.5544(3) 0.0371(8) Uani 1 1 d . . .
C25 C 0.4876(3) 0.4567(5) 0.5560(3) 0.0430(10) Uani 1 1 d . . .
C26 C 0.4775(2) 0.5929(4) 0.5582(2) 0.0333(8) Uani 1 1 d . . .
C27 C 0.3981(2) 0.6520(4) 0.5602(2) 0.0288(7) Uani 1 1 d . . .
H23 H 0.292(3) 0.373(5) 0.545(3) 0.032(11) Uiso 1 1 d . . .
H24 H 0.420(3) 0.292(5) 0.550(3) 0.044(12) Uiso 1 1 d . . .
H25 H 0.535(3) 0.434(5) 0.563(3) 0.047(13) Uiso 1 1 d . . .
H26 H 0.518(2) 0.637(4) 0.564(2) 0.016(9) Uiso 1 1 d . . .
H27 H 0.395(3) 0.739(5) 0.565(3) 0.055(14) Uiso 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
Sm1 C21 2.518(4) . ?
Sm1 C13 2.686(4) . ?
Sm1 C14 2.689(4) . ?
Sm1 C15 2.689(3) . ?
Sm1 C5 2.723(3) . ?
Sm1 C4 2.723(3) . ?
Sm1 C11 2.725(3) . ?
Sm1 C12 2.726(3) . ?
Sm1 C2 2.738(3) . ?
Sm1 C3 2.746(3) . ?
Sm1 C1 2.752(3) . ?
Sm1 C23 2.816(4) . ?
Sm1 C22 2.820(4) . ?
Sm1 Cnt1 2.457 . ?
Sm1 Cnt2 2.420 . ?
C1 C5 1.402(5) . ?
C1 C2 1.411(5) . ?
C1 C6 1.523(5) . ?
C2 C3 1.422(5) . ?
C2 C7 1.497(5) . ?
C3 C4 1.424(5) . ?
C3 C8 1.497(5) . ?
C4 C5 1.423(5) . ?
C4 C9 1.504(5) . ?
C5 C10 1.503(5) . ?
C11 C12 1.400(5) . ?
C11 C15 1.408(5) . ?
C11 C16 1.520(5) . ?
C12 C13 1.434(5) . ?
C12 C17 1.500(5) . ?
C13 C14 1.416(6) . ?
C13 C18 1.487(5) . ?
C14 C15 1.426(5) . ?
C14 C19 1.509(5) . ?
C15 C20 1.501(5) . ?
C21 C22 1.470(6) . ?
C22 C23 1.404(6) . ?
C22 C27 1.416(6) . ?
C23 C24 1.403(6) . ?
C24 C25 1.374(6) . ?
C25 C26 1.364(6) . ?
C26 C27 1.392(5) . ?
