#------------------------------------------------------------------------------
#$Date: 2016-02-25 08:43:00 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176914 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/07/4100704.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_4100704
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            'C62 H88 O4 Sm2'
_chemical_formula_weight         1198.02
_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                104.5710(10)
_cell_angle_beta                 99.4930(10)
_cell_angle_gamma                108.2190(10)
_cell_formula_units_Z            1
_cell_length_a                   10.2195(5)
_cell_length_b                   11.0809(6)
_cell_length_c                   13.9199(7)
_cell_measurement_temperature    183(2)
_cell_volume                     1397.33(12)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    1.424
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               4100704
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
Sm1 Sm 0.482457(18) 0.857275(17) 0.302741(12) 0.02424(8) Uani 1 1 d . . .
O1 O 0.6392(3) 1.0654(3) 0.4171(2) 0.0313(6) Uani 1 1 d . . .
O2 O 0.3414(3) 0.8442(3) 0.4164(2) 0.0367(6) Uani 1 1 d . . .
C1 C 0.2655(4) 0.7902(4) 0.1312(3) 0.0356(9) Uani 1 1 d . . .
C2 C 0.2741(4) 0.9158(4) 0.1944(3) 0.0330(8) Uani 1 1 d . . .
C3 C 0.4055(4) 1.0139(4) 0.1987(3) 0.0308(8) Uani 1 1 d . . .
C4 C 0.4771(4) 0.9477(4) 0.1388(3) 0.0329(8) Uani 1 1 d . . .
C5 C 0.3900(5) 0.8105(4) 0.0955(3) 0.0355(9) Uani 1 1 d . . .
C6 C 0.1384(6) 0.6605(5) 0.1002(4) 0.0573(13) Uani 1 1 d . . .
H6A H 0.1586 0.5879 0.0563 0.086 Uiso 1 1 calc R . .
H6B H 0.0545 0.6700 0.0623 0.086 Uiso 1 1 calc R . .
H6C H 0.1196 0.6392 0.1620 0.086 Uiso 1 1 calc R . .
C7 C 0.1566(5) 0.9403(6) 0.2391(4) 0.0471(11) Uani 1 1 d . . .
H7A H 0.1886 1.0352 0.2801 0.071 Uiso 1 1 calc R . .
H7B H 0.1329 0.8845 0.2830 0.071 Uiso 1 1 calc R . .
H7C H 0.0718 0.9172 0.1831 0.071 Uiso 1 1 calc R . .
C8 C 0.4562(5) 1.1637(4) 0.2477(4) 0.0436(10) Uani 1 1 d . . .
H8A H 0.3891 1.1855 0.2852 0.065 Uiso 1 1 calc R . .
H8B H 0.4615 1.2066 0.1941 0.065 Uiso 1 1 calc R . .
H8C H 0.5511 1.1965 0.2956 0.065 Uiso 1 1 calc R . .
C9 C 0.6203(5) 1.0159(5) 0.1206(4) 0.0484(11) Uani 1 1 d . . .
H9A H 0.6579 1.1118 0.1600 0.073 Uiso 1 1 calc R . .
H9B H 0.6080 1.0045 0.0471 0.073 Uiso 1 1 calc R . .
H9C H 0.6874 0.9754 0.1428 0.073 Uiso 1 1 calc R . .
C10 C 0.4098(7) 0.7107(5) 0.0087(3) 0.0558(13) Uani 1 1 d . . .
H10A H 0.3353 0.6221 -0.0072 0.084 Uiso 1 1 calc R . .
H10B H 0.5039 0.7056 0.0291 0.084 Uiso 1 1 calc R . .
H10C H 0.4032 0.7396 -0.0524 0.084 Uiso 1 1 calc R . .
C11 C 0.5026(6) 0.6379(5) 0.3460(4) 0.0471(11) Uani 1 1 d . . .
C12 C 0.6263(7) 0.7486(6) 0.4099(4) 0.0582(16) Uani 1 1 d . . .
C13 C 0.7128(5) 0.7918(4) 0.3479(4) 0.0450(11) Uani 1 1 d . . .
C14 C 0.6446(4) 0.7083(4) 0.2459(3) 0.0341(8) Uani 1 1 d . . .
C15 C 0.5152(4) 0.6135(4) 0.2449(3) 0.0345(8) Uani 1 1 d . . .
C16 C 0.3863(10) 0.5538(8) 0.3811(8) 0.115(4) Uani 1 1 d . . .
H16A H 0.4027 0.5932 0.4555 0.173 Uiso 1 1 calc R . .
H16B H 0.3866 0.4626 0.3655 0.173 Uiso 1 1 calc R . .
H16C H 0.2937 0.5506 0.3452 0.173 Uiso 1 1 calc R . .
C17 C 0.6641(12) 0.8080(10) 0.5255(4) 0.128(4) Uani 1 1 d . . .
H17A H 0.5867 0.7603 0.5513 0.192 Uiso 1 1 calc R . .
H17B H 0.6773 0.9032 0.5445 0.192 Uiso 1 1 calc R . .
H17C H 0.7527 0.7990 0.5559 0.192 Uiso 1 1 calc R . .
C18 C 0.8590(6) 0.8996(6) 0.3817(7) 0.100(3) Uani 1 1 d . . .
H18A H 0.8936 0.9082 0.3212 0.150 Uiso 1 1 calc R . .
H18B H 0.9245 0.8760 0.4266 0.150 Uiso 1 1 calc R . .
H18C H 0.8546 0.9851 0.4194 0.150 Uiso 1 1 calc R . .
C19 C 0.7146(7) 0.7071(7) 0.1580(5) 0.0647(16) Uani 1 1 d . . .
H19A H 0.8042 0.7852 0.1800 0.097 Uiso 1 1 calc R . .
H19B H 0.6503 0.7106 0.0990 0.097 Uiso 1 1 calc R . .
H19C H 0.7346 0.6246 0.1380 0.097 Uiso 1 1 calc R . .
C20 C 0.4174(7) 0.4914(5) 0.1549(5) 0.0702(18) Uani 1 1 d . . .
H20A H 0.3347 0.4424 0.1753 0.105 Uiso 1 1 calc R . .
H20B H 0.4694 0.4328 0.1339 0.105 Uiso 1 1 calc R . .
H20C H 0.3849 0.5199 0.0972 0.105 Uiso 1 1 calc R . .
C21 C 0.7054(4) 1.1493(4) 0.5052(3) 0.0286(7) Uani 1 1 d . . .
C22 C 0.8523(4) 1.2482(4) 0.5183(3) 0.0363(9) Uani 1 1 d . . .
C23 C 0.9376(6) 1.3351(5) 0.6149(4) 0.0536(13) Uani 1 1 d . . .
H23 H 0.9026 1.3362 0.6742 0.064 Uiso 1 1 calc . . .
C24 C 1.0803(6) 1.4238(5) 0.6239(6) 0.072(2) Uani 1 1 d . . .
C25 C 1.1258(7) 1.4176(7) 0.5352(7) 0.0735(19) Uani 1 1 d . . .
H25 H 1.2197 1.4750 0.5404 0.088 Uiso 1 1 calc . . .
C26 C 1.0440(6) 1.3350(7) 0.4434(6) 0.0689(17) Uani 1 1 d . . .
H26 H 1.0788 1.3346 0.3841 0.083 Uiso 1 1 calc . . .
C27 C 0.9077(5) 1.2493(5) 0.4339(4) 0.0508(12) Uani 1 1 d . . .
H27 H 0.8503 1.1895 0.3678 0.061 Uiso 1 1 calc . . .
C28 C 1.1748(8) 1.5186(7) 0.7224(6) 0.087(2) Uani 1 1 d . . .
H28A H 1.1263 1.5101 0.7768 0.131 Uiso 1 1 calc R . .
H28B H 1.2001 1.6102 0.7194 0.131 Uiso 1 1 calc R . .
H28C H 1.2618 1.4992 0.7373 0.131 Uiso 1 1 calc R . .
C29 C -0.0102(9) 1.2651(9) 0.1424(7) 0.106(3) Uani 1 1 d . . .
H29A H 0.0570 1.3582 0.1754 0.159 Uiso 1 1 calc R . .
H29B H -0.0397 1.2268 0.1952 0.159 Uiso 1 1 calc R . .
H29C H -0.0943 1.2632 0.0956 0.159 Uiso 1 1 calc R . .
C30 C 0.0615(7) 1.1837(8) 0.0822(6) 0.081(2) Uani 1 1 d . . .
H30A H 0.0928 1.2242 0.0301 0.097 Uiso 1 1 calc R . .
H30B H 0.1478 1.1882 0.1297 0.097 Uiso 1 1 calc R . .
C31 C -0.0326(6) 1.0404(7) 0.0293(5) 0.0667(17) Uani 1 1 d . . .
H31A H -0.0638 1.0003 0.0817 0.080 Uiso 1 1 calc R . .
H31B H -0.1191 1.0363 -0.0177 0.080 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
Sm1 Cnt1 2.455 . ?
Sm1 Cnt2 2.441 . ?
Sm1 O2 2.311(3) . ?
Sm1 O1 2.328(3) . ?
Sm1 C12 2.669(4) . ?
Sm1 C13 2.697(4) . ?
Sm1 C11 2.706(4) . ?
Sm1 C4 2.713(4) . ?
Sm1 C3 2.733(4) . ?
Sm1 C1 2.739(4) . ?
Sm1 C5 2.743(4) . ?
Sm1 C2 2.743(4) . ?
Sm1 C14 2.754(4) . ?
Sm1 C15 2.760(4) . ?
O1 C21 1.260(5) . ?
O2 C21 1.256(5) 2_676 ?
C1 C2 1.414(6) . ?
C1 C5 1.414(6) . ?
C1 C6 1.509(6) . ?
C2 C3 1.420(6) . ?
C2 C7 1.506(6) . ?
C3 C4 1.413(6) . ?
C3 C8 1.505(6) . ?
C4 C5 1.408(6) . ?
C4 C9 1.518(6) . ?
C5 C10 1.508(6) . ?
C11 C15 1.400(6) . ?
C11 C12 1.416(8) . ?
C11 C16 1.499(8) . ?
C12 C13 1.396(8) . ?
C12 C17 1.509(7) . ?
C13 C14 1.403(6) . ?
C13 C18 1.501(7) . ?
C14 C15 1.403(6) . ?
C14 C19 1.515(6) . ?
C15 C20 1.513(6) . ?
C21 O2 1.256(5) 2_676 ?
C21 C22 1.506(5) . ?
C22 C27 1.386(7) . ?
C22 C23 1.391(6) . ?
C23 C24 1.446(9) . ?
C24 C25 1.383(10) . ?
C24 C28 1.456(9) . ?
C25 C26 1.324(11) . ?
C26 C27 1.382(7) . ?
C29 C30 1.513(12) . ?
C30 C31 1.487(10) . ?
C31 C31 1.448(14) 2_575 ?
