#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/01/8100188.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_8100188
loop_
_publ_author_name
'Li, Xia '
'Zou, Ying-Quan'
_publ_section_title
;
Crystal structure of bis(2,2'-bipyridine)tetrakis(μ-2-fluorobenzoato-
O,O')bis(2-fluorobenzoato)disamarium(III), Sm₂(C₇H₄FO₂)₆
(C₁₀H₈N₂)₂
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              419
_journal_page_last               420
_journal_volume                  219
_journal_year                    2004
_chemical_formula_moiety         Sm2(C7H4FO2)6(C10H8N2)2
_chemical_formula_sum            'C62 H40 F6 N4 O12 Sm2'
_chemical_formula_weight         723.84
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 111.091(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.189(3)
_cell_length_b                   17.827(5)
_cell_length_c                   13.687(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2774.9(14)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.733
_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.

'_atom_site_calc_flag' value 'D' changed to 'd' 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 

===============================

Fixing incorrect coordinate table colums. For the correct values, the
original paper at
ftp://ftp.oldenbourg.de/pub/download/frei/ncs/219-4/1267-1363.pdf was
consulted.

Saulius Gra\<zulis
2013-03-01

The following automatic conversions were performed:

'_atom_site_refinement_flags' value 'd' changed to 'D' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8100188
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.891998(16) 0.090572(10) -0.013062(14) 0.02523(7) Uani 1 4 e d . . .
F1 F 1.2270(3) 0.26268(15) 0.0338(3) 0.0773(9) Uani 1 4 e d D . .
F2 F 0.6246(4) 0.0888(2) 0.1927(4) 0.0959(18) Uani 0.792(7) 4 e d PD A -1
F2' F 0.7810(12) 0.3206(7) 0.1471(12) 0.083(6) Uani 0.208(7) 4 e d PD C -2
F3 F 0.9838(3) 0.10683(18) 0.3341(2) 0.0919(11) Uani 1 4 e d D . .
O1 O 1.0743(2) 0.15370(15) 0.0177(2) 0.0368(6) Uani 1 4 e d . . .
O2 O 1.1426(2) 0.03882(15) 0.0269(2) 0.0407(7) Uani 1 4 e d . . .
O3 O 0.8691(2) 0.19260(15) 0.1035(2) 0.0392(7) Uani 1 4 e d . . .
O4 O 0.7394(2) 0.10206(16) 0.0603(2) 0.0485(8) Uani 1 4 e d . . .
O5 O 0.9910(2) 0.04776(16) 0.16214(19) 0.0419(7) Uani 1 4 e d . . .
O6 O 1.0716(2) -0.06504(15) 0.17026(19) 0.0367(7) Uani 1 4 e d . . .
N1 N 0.8276(3) 0.21545(18) -0.1162(2) 0.0367(8) Uani 1 4 e d . . .
N2 N 0.6898(3) 0.0929(2) -0.1706(2) 0.0371(8) Uani 1 4 e d . . .
C1 C 0.8952(4) 0.2760(2) -0.0839(3) 0.0476(11) Uani 1 4 e d . . .
H1 H 0.9685 0.2705 -0.0311 0.057 Uiso 1 4 e calc R . .
C2 C 0.8611(4) 0.3460(2) -0.1254(4) 0.0518(12) Uani 1 4 e d . . .
H2 H 0.9107 0.3869 -0.1009 0.062 Uiso 1 4 e calc R . .
C3 C 0.7542(5) 0.3550(3) -0.2026(4) 0.0623(14) Uani 1 4 e d . . .
H3 H 0.7300 0.4019 -0.2324 0.075 Uiso 1 4 e calc R . .
C4 C 0.6836(4) 0.2938(3) -0.2352(4) 0.0594(14) Uani 1 4 e d . . .
H4 H 0.6095 0.2990 -0.2869 0.071 Uiso 1 4 e calc R . .
C5 C 0.7210(4) 0.2238(2) -0.1920(3) 0.0400(10) Uani 1 4 e d . . .
C6 C 0.6486(4) 0.1561(3) -0.2266(3) 0.0401(10) Uani 1 4 e d . . .
C7 C 0.5423(4) 0.1560(3) -0.3097(4) 0.0608(14) Uani 1 4 e d . . .
H7 H 0.5136 0.2004 -0.3457 0.073 Uiso 1 4 e calc R . .
C8 C 0.4788(4) 0.0910(4) -0.3395(4) 0.0677(15) Uani 1 4 e d . . .
H8 H 0.4080 0.0906 -0.3962 0.081 Uiso 1 4 e calc R . .
C9 C 0.5216(4) 0.0271(3) -0.2846(4) 0.0557(13) Uani 1 4 e d . . .
H9 H 0.4810 -0.0180 -0.3034 0.067 Uiso 1 4 e calc R . .
C10 C 0.6249(4) 0.0306(3) -0.2014(3) 0.0485(12) Uani 1 4 e d . . .
H10 H 0.6524 -0.0132 -0.1635 0.058 Uiso 1 4 e calc R . .
C11 C 1.1520(3) 0.1086(2) 0.0152(3) 0.0312(9) Uani 1 4 e d . . .
C12 C 1.2564(3) 0.1370(2) -0.0063(3) 0.0336(9) Uani 1 4 e d . . .
C13 C 1.3248(4) 0.0870(3) -0.0389(3) 0.0521(12) Uani 1 4 e d . . .
H13 H 1.3077 0.0360 -0.0434 0.063 Uiso 1 4 e calc R . .
C14 C 1.4173(5) 0.1133(4) -0.0642(5) 0.0758(17) Uani 1 4 e d . . .
H14 H 1.4631 0.0799 -0.0851 0.091 Uiso 1 4 e calc R . .
C15 C 1.4421(5) 0.1880(4) -0.0590(4) 0.0802(18) Uani 1 4 e d . . .
H15 H 1.5037 0.2050 -0.0780 0.096 Uiso 1 4 e calc R . .
C16 C 1.3784(4) 0.2379(3) -0.0265(4) 0.0695(15) Uani 1 4 e d . . .
H16 H 1.3959 0.2889 -0.0226 0.083 Uiso 1 4 e calc R . .
C17 C 1.2877(4) 0.2113(2) 0.0005(3) 0.0478(11) Uani 1 4 e d D . .
C18 C 0.7775(3) 0.1628(2) 0.1071(3) 0.0317(9) Uani 1 4 e d . . .
C19 C 0.7076(3) 0.2015(2) 0.1625(3) 0.0370(10) Uani 1 4 e d . A .
C20 C 0.7146(4) 0.2777(3) 0.1760(3) 0.0475(11) Uani 1 4 e d D . .
H20 H 0.7675 0.3046 0.1547 0.057 Uiso 0.792(7) 4 e calc PR B -1
C21 C 0.6450(5) 0.3160(3) 0.2206(4) 0.0601(14) Uani 1 4 e d . A .
H21 H 0.6503 0.3679 0.2285 0.072 Uiso 1 4 e calc R . .
C22 C 0.5689(5) 0.2760(4) 0.2527(4) 0.0692(16) Uani 1 4 e d . . .
H22 H 0.5212 0.3008 0.2822 0.083 Uiso 1 4 e calc R A .
C23 C 0.5621(5) 0.2000(4) 0.2418(5) 0.0832(19) Uani 1 4 e d . A .
H23 H 0.5108 0.1732 0.2650 0.100 Uiso 1 4 e calc R . .
C24 C 0.6304(4) 0.1632(3) 0.1971(4) 0.0581(13) Uani 1 4 e d D . .
H24 H 0.6247 0.1113 0.1899 0.070 Uiso 0.208(7) 4 e calc PR A -2
C25 C 1.0469(3) -0.0079(2) 0.2120(3) 0.0318(9) Uani 1 4 e d . . .
C26 C 1.0898(3) -0.0048(2) 0.3290(3) 0.0333(9) Uani 1 4 e d . . .
C27 C 1.1676(4) -0.0586(3) 0.3877(3) 0.0439(11) Uani 1 4 e d . . .
H27 H 1.1884 -0.0981 0.3534 0.053 Uiso 1 4 e calc R . .
C28 C 1.2152(4) -0.0555(3) 0.4954(4) 0.0614(14) Uani 1 4 e d . . .
H28 H 1.2675 -0.0922 0.5332 0.074 Uiso 1 4 e calc R . .
C29 C 1.1840(4) 0.0029(3) 0.5466(4) 0.0606(14) Uani 1 4 e d . . .
H29 H 1.2160 0.0055 0.6193 0.073 Uiso 1 4 e calc R . .
C30 C 1.1073(4) 0.0563(3) 0.4919(3) 0.0589(13) Uani 1 4 e d . . .
H30 H 1.0861 0.0952 0.5269 0.071 Uiso 1 4 e calc R . .
C31 C 1.0609(4) 0.0527(2) 0.3842(3) 0.0430(11) Uani 1 4 e d 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 O2 2.340(3) 3_755 ?
Sm1 O1 2.389(3) . ?
Sm1 O5 2.389(3) . ?
Sm1 O6 2.392(2) 3_755 ?
Sm1 O4 2.419(3) . ?
Sm1 O3 2.501(3) . ?
Sm1 N1 2.602(3) . ?
Sm1 N2 2.627(3) . ?
Sm1 C18 2.822(4) . ?
Sm1 C11 3.068(4) . ?
F1 C17 1.355(5) . ?
F2 C24 1.329(5) . ?
F2' C20 1.276(9) . ?
F3 C31 1.349(4) . ?
O1 C11 1.252(4) . ?
O2 C11 1.264(5) . ?
O2 Sm1 2.340(3) 3_755 ?
O3 C18 1.253(4) . ?
O4 C18 1.258(4) . ?
O5 C25 1.257(4) . ?
O6 C25 1.256(4) . ?
O6 Sm1 2.392(2) 3_755 ?
N1 C1 1.333(5) . ?
N1 C5 1.347(5) . ?
N2 C10 1.341(5) . ?
N2 C6 1.353(5) . ?
C1 C2 1.372(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.359(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.362(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.469(6) . ?
C6 C7 1.383(6) . ?
C7 C8 1.372(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.361(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.362(6) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.494(5) . ?
C12 C17 1.372(6) . ?
C12 C13 1.399(6) . ?
C13 C14 1.376(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.361(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.358(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.370(6) . ?
C16 H16 0.9300 . ?
C18 C19 1.497(5) . ?
C19 C20 1.370(6) . ?
C19 C24 1.378(6) . ?
C20 C21 1.390(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.361(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.362(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.365(6) . ?
C23 H23 0.9300 . ?
C25 C26 1.496(5) . ?
C24 H24 0.9300 . ?
C26 C27 1.385(5) . ?
C26 C31 1.392(5) . ?
C27 C28 1.378(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.381(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.357(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.377(5) . ?
C30 H30 0.9300 . ?
