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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/04/8100402.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_8100402
loop_
_publ_author_name
'Zhao, Ming-Gen'
'Shi, Jing-Min'
'Yu, Wen-Tao'
_publ_section_title
;Crystal structure of tetraaquasamarium(III) tri(2-chlorofumarate)
 hexahydrate, Sm~2~(COOCHCClCOO)~3~(H~2~O)~4 ~· 6H₂O, with
 two-dimensional net structure
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              295
_journal_page_last               296
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         '[Sm2(COOCHCClCOO)3(H2O)4 6H2O]'
_chemical_formula_structural     'Sm2 (COOCHCClCOO)3 (H2 O)4 &#x00B7; 6H2 O'
_chemical_formula_sum            'C12 H23 Cl3 O22 Sm2'
_chemical_formula_weight         926.36
_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                103.778(5)
_cell_angle_beta                 101.315(5)
_cell_angle_gamma                93.954(5)
_cell_formula_units_Z            1
_cell_length_a                   8.877(3)
_cell_length_b                   9.413(3)
_cell_length_c                   9.554(3)
_cell_measurement_temperature    293(2)
_cell_volume                     754.7(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.038
_cod_database_code               8100402
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.29639(7) 0.47117(7) 0.85482(7) 0.0325(3) Uani 1 2 i d . . .
C1 C 0.3038(15) 0.4196(16) 0.5506(14) 0.038(3) Uani 1 2 i d . A .
C2 C 0.3097(15) 0.4007(16) 0.3915(14) 0.040(3) Uani 1 2 i d . . .
C3 C 0.3044(15) 0.5080(16) 0.3286(13) 0.036(3) Uani 1 2 i d D A .
H3A H 0.31(2) 0.611(12) 0.412(16) 0.14(8) Uiso 1 2 i d D . .
C4 C 0.3042(16) 0.4946(14) 0.1671(13) 0.032(3) Uani 1 2 i d . . .
C5 C 0.5247(17) 0.7989(15) 1.0231(14) 0.039(3) Uani 1 2 i d . A .
C6 C 0.5533(15) 0.9653(16) 1.0338(15) 0.060(4) Uani 1 2 i d D . .
O1 O 0.2790(12) 0.5434(11) 0.6217(9) 0.047(2) Uani 1 2 i d . . .
O2 O 0.3226(12) 0.3145(10) 0.6074(9) 0.048(2) Uani 1 2 i d . . .
O3 O 0.4302(9) 0.5184(9) 0.1326(9) 0.034(2) Uani 1 2 i d . . .
O4 O 0.1803(10) 0.4619(12) 0.0733(10) 0.052(3) Uani 1 2 i d . . .
O5 O 0.3998(11) 0.7231(10) 0.9523(10) 0.047(2) Uani 1 2 i d . . .
O6 O 0.6380(11) 0.7560(10) 1.0959(10) 0.047(2) Uani 1 2 i d . . .
O7 O 0.0535(11) 0.3131(12) 0.7457(12) 0.063(3) Uani 1 2 i d . . .
O8 O 0.0903(11) 0.6277(11) 0.8545(12) 0.055(3) Uani 1 2 i d . . .
H7A H 0.0197 0.2381 0.7705 0.080 Uiso 1 2 i d . . .
H7B H 0.0379 0.2907 0.6519 0.080 Uiso 1 2 i d . . .
H8A H 0.0983 0.7223 0.8692 0.080 Uiso 1 2 i d . . .
H8B H 0.0002 0.6020 0.8669 0.080 Uiso 1 2 i d . . .
Cl1 Cl 0.3640(17) 0.2321(9) 0.3070(9) 0.051(3) Uiso 0.51(2) 2 i d P A 1
Cl1' Cl 0.2839(17) 0.2200(9) 0.2842(10) 0.051(4) Uiso 0.49(2) 2 i d P A 2
Cl2 Cl 0.693(3) 1.057(3) 1.192(2) 0.098(12) Uiso 0.223(17) 2 i d PD B 3
Cl2' Cl 0.7510(16) 1.027(2) 1.106(3) 0.096(9) Uiso 0.277(17) 2 i d PD B 4
H6A H 0.6506 1.0221 1.0932 0.080 Uiso 0.50 2 i d P C 5
O9 O 0.097(3) 0.771(4) 0.565(2) 0.195(16) Uiso 0.68(4) 2 i d PD D 6
H9A H 0.0890 0.7575 0.6518 0.080 Uiso 0.68(4) 2 i d PD D 6
H9B H 0.1732 0.8393 0.5776 0.080 Uiso 0.68(4) 2 i d PD D 6
O9' O 0.045(4) 0.714(3) 0.550(3) 0.051(13) Uiso 0.32(4) 2 i d PD D 7
H9C H -0.0019 0.6401 0.5738 0.080 Uiso 0.32(4) 2 i d PD D 7
H9D H 0.1065 0.7694 0.6297 0.080 Uiso 0.32(4) 2 i d P D 7
O10 O 0.068(7) 0.015(7) 0.910(7) 0.22(3) Uiso 0.42(3) 2 i d P E 8
H10A H 0.1257 0.1015 0.9387 0.080 Uiso 0.42(3) 2 i d P E 8
H10B H 0.0548 -0.0004 0.8098 0.080 Uiso 0.42(3) 2 i d P E 8
O10' O -0.137(3) 0.150(3) 0.863(3) 0.092(10) Uiso 0.58(3) 2 i d P E 9
H10C H -0.1684 0.0699 0.8845 0.080 Uiso 0.58(3) 2 i d P E 9
H10D H -0.2160 0.1626 0.7977 0.080 Uiso 0.58(3) 2 i d P E 9
O11 O 0.788(4) 0.169(5) 0.790(5) 0.118(19) Uiso 0.35(3) 2 i d PD F 10
H11A H 0.7123 0.2193 0.7673 0.080 Uiso 0.35(3) 2 i d PD F 10
H11B H 0.7479 0.0844 0.8010 0.080 Uiso 0.35(3) 2 i d P F 10
O11' O 0.592(4) 0.127(3) 0.645(3) 0.152(14) Uiso 0.65(3) 2 i d P F 11
H11C H 0.5356 0.1837 0.5988 0.080 Uiso 0.65(3) 2 i d P F 11
H11D H 0.5228 0.0959 0.6928 0.080 Uiso 0.65(3) 2 i d P F 11
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 O5 2.376(9) . ?
Sm1 O6 2.382(9) 2_667 ?
Sm1 O3 2.400(8) 2_666 ?
Sm1 O7 2.427(10) . ?
Sm1 O8 2.427(9) . ?
Sm1 O1 2.459(8) . ?
Sm1 O4 2.519(8) 1_556 ?
Sm1 O2 2.533(9) . ?
Sm1 O3 2.604(8) 1_556 ?
Sm1 C1 2.846(13) . ?
Sm1 C4 2.926(12) 1_556 ?
Sm1 Sm1 4.0168(16) 2_667 ?
C1 O2 1.243(15) . ?
C1 O1 1.259(16) . ?
C1 C2 1.499(18) . ?
C2 C3 1.292(19) . ?
C2 Cl1' 1.737(16) . ?
C2 Cl1 1.747(16) . ?
C3 C4 1.517(17) . ?
C3 H3A 1.09(2) . ?
C4 O4 1.243(15) . ?
C4 O3 1.247(14) . ?
C4 Sm1 2.926(12) 1_554 ?
C5 O5 1.250(16) . ?
C5 O6 1.254(15) . ?
C5 C6 1.545(19) . ?
C6 C6 1.34(3) 2_677 ?
C6 Cl2 1.755(5) . ?
C6 Cl2' 1.758(5) . ?
C6 H6A 0.977(13) . ?
O3 Sm1 2.400(8) 2_666 ?
O3 Sm1 2.604(8) 1_554 ?
O4 Sm1 2.519(8) 1_554 ?
O6 Sm1 2.382(9) 2_667 ?
O7 H7A 0.850(11) . ?
O7 H7B 0.851(11) . ?
O8 H8A 0.863(10) . ?
O8 H8B 0.858(9) . ?
Cl2 H6A 0.918(18) . ?
Cl2' H6A 0.871(15) . ?
O9 H9A 0.881(18) . ?
O9 H9B 0.87(2) . ?
O9 H9D 0.61(2) . ?
O9' H9A 0.95(3) . ?
O9' H9C 0.885(18) . ?
O9' H9D 0.87(3) . ?
O10 H10A 0.88(6) . ?
O10 H10B 0.92(6) . ?
O10' H10C 0.87(2) . ?
O10' H10D 0.87(3) . ?
O11 H11A 0.87(2) . ?
O11 H11B 0.89(5) . ?
O11' H11A 1.47(3) . ?
O11' H11C 0.89(3) . ?
O11' H11D 0.90(3) . ?
