#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:52:21 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180112 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/10/7101052.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_7101052
loop_
_publ_author_name
'Yanqiong Sun'
'Jie Zhang'
'Guo-Yu Yang'
_publ_section_title
;
Two novel luminescent lanthanide sulfate-carboxylates
with unusual 2-D bamboo-raft-like structure based on the linkages of
left- and right-handed helical tubes involving in-situ decarboxylation
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b602034h
_journal_year                    2006
_chemical_formula_moiety         'C4 H5 Eu N2 O7 S'
_chemical_formula_sum            'C4 H5 Eu N2 O7 S'
_chemical_formula_weight         377.12
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.922(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.209(2)
_cell_length_b                   6.5406(11)
_cell_length_c                   12.203(2)
_cell_measurement_temperature    293(2)
_cell_volume                     851.2(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.943
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7101052
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Eu Eu 0.161464(15) 0.14159(3) 0.605979(13) 0.00810(9) Uani 1 1 d . . .
S S -0.16314(8) 0.32110(14) 0.45557(8) 0.01219(19) Uani 1 1 d . . .
C1 C 0.5136(4) 0.2604(7) 0.4992(3) 0.0179(8) Uani 1 1 d . . .
H1A H 0.5474 0.2777 0.4391 0.022 Uiso 1 1 calc R . .
C2 C 0.4931(4) 0.2288(8) 0.6715(3) 0.0231(9) Uani 1 1 d . . .
H2A H 0.5136 0.2209 0.7513 0.028 Uiso 1 1 calc R . .
C3 C 0.3909(3) 0.2337(6) 0.4911(3) 0.0125(7) Uani 1 1 d . . .
C4 C 0.2756(3) 0.2231(6) 0.3916(3) 0.0115(7) Uani 1 1 d . . .
N1 N 0.5766(3) 0.2563(6) 0.6144(3) 0.0222(7) Uani 1 1 d . . .
H1B H 0.6563 0.2691 0.6451 0.027 Uiso 1 1 calc R . .
N2 N 0.3782(3) 0.2147(6) 0.6001(2) 0.0158(6) Uani 1 1 d . . .
O1 O 0.2818(3) 0.2769(5) 0.2946(2) 0.0177(6) Uani 1 1 d . . .
O2 O 0.1784(3) 0.1591(4) 0.4123(2) 0.0155(6) Uani 1 1 d . . .
O3 O -0.1344(3) 0.5017(5) 0.3979(2) 0.0213(6) Uani 1 1 d . . .
O4 O -0.1988(3) 0.3765(4) 0.5569(3) 0.0249(7) Uani 1 1 d . . .
O5 O -0.2617(3) 0.1958(4) 0.3734(3) 0.0194(6) Uani 1 1 d . . .
O6 O -0.0514(2) 0.1819(4) 0.4893(2) 0.0137(5) Uani 1 1 d . . .
O1W O 0.0422(3) 0.0239(5) 0.7252(2) 0.0269(7) Uani 1 1 d . . .
H11 H 0.0718 -0.0349 0.7897 0.080 Uiso 1 1 d R . .
H12 H -0.0202 -0.0405 0.6853 0.080 Uiso 1 1 d 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
Eu O1 2.344(3) 4_566 ?
Eu O3 2.351(3) 3_566 ?
Eu O1W 2.386(3) . ?
Eu O6 2.387(3) . ?
Eu O2 2.431(3) . ?
Eu O5 2.453(3) 3_556 ?
Eu N2 2.499(3) . ?
Eu O6 2.543(3) 3_556 ?
Eu S 3.1195(11) 3_556 ?
Eu Eu 4.1786(6) 3_556 ?
Eu H12 2.7778 . ?
S O4 1.457(3) . ?
S O3 1.460(3) . ?
S O5 1.489(3) . ?
S O6 1.500(3) . ?
S Eu 3.1195(11) 3_556 ?
C1 C3 1.361(5) . ?
C1 N1 1.366(5) . ?
C1 H1A 0.9300 . ?
C2 N2 1.318(5) . ?
C2 N1 1.340(5) . ?
C2 H2A 0.9300 . ?
C3 N2 1.385(4) . ?
C3 C4 1.478(5) . ?
C4 O1 1.256(4) . ?
C4 O2 1.264(5) . ?
N1 H1B 0.8600 . ?
O1 Eu 2.344(3) 4_565 ?
O3 Eu 2.351(3) 3_566 ?
O5 Eu 2.453(3) 3_556 ?
O6 Eu 2.543(3) 3_556 ?
O1W H11 0.8468 . ?
O1W H12 0.8336 . ?
