#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2014649.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_2014649
loop_
_publ_author_name
'Gao, Shan'
'Liu, Ji-Wei'
'Huo, Li-Hua'
'Zhao, Hui'
'Zhao, Jing-Gui'
_publ_section_title
;
Two two-dimensional Mn^II^ and Na^I^ coordination polymers constructed by
the flexible benzene-1,4-dioxyacetate ligand
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              m25
_journal_page_last               m29
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Na2 (C10 H8 O6) (H2 O)4]'
_chemical_formula_moiety         'C10 H16 Na2 O10'
_chemical_formula_sum            'C10 H16 Na2 O10'
_chemical_formula_weight         342.21
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                85.83(3)
_cell_angle_beta                 82.01(3)
_cell_angle_gamma                83.54(3)
_cell_formula_units_Z            1
_cell_length_a                   5.3754(11)
_cell_length_b                   5.9136(12)
_cell_length_c                   11.236(2)
_cell_measurement_temperature    293(2)
_cell_volume                     350.87(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.620
_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               2014649
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Na1 0.45322(10) 0.60837(9) 0.35083(5) 0.03089(18) Uani d . 1 . . Na
O1 0.23780(18) 0.28698(17) 0.34521(9) 0.0331(2) Uani d . 1 . . O
O2 0.21557(19) -0.05454(17) 0.27465(9) 0.0330(2) Uani d . 1 . . O
O3 0.61125(19) 0.37996(17) 0.17376(8) 0.0330(3) Uani d . 1 . . O
O1W 0.75382(19) 0.86038(19) 0.39989(9) 0.0363(3) Uani d D 1 . . O
O2W 0.26331(19) 0.66757(18) 0.55011(9) 0.0336(2) Uani d D 1 . . O
C1 0.2990(2) 0.1358(2) 0.27052(11) 0.0252(3) Uani d . 1 . . C
C2 0.4912(3) 0.1823(2) 0.16067(12) 0.0290(3) Uani d . 1 . . C
C3 0.8044(2) 0.4319(2) 0.08475(11) 0.0263(3) Uani d . 1 . . C
C4 0.8590(3) 0.3289(2) -0.02459(12) 0.0304(3) Uani d . 1 . . C
C5 0.9457(3) 0.6015(2) 0.10882(12) 0.0301(3) Uani d . 1 . . C
H1W2 0.896(2) 0.888(4) 0.3620(14) 0.054 Uiso d D 1 . . H
H1W1 0.772(4) 0.826(4) 0.4732(9) 0.054 Uiso d D 1 . . H
H2W1 0.304(3) 0.797(2) 0.5656(18) 0.050 Uiso d D 1 . . H
H2W2 0.111(2) 0.657(3) 0.5835(16) 0.050 Uiso d D 1 . . H
H2A 0.6174 0.0519 0.1507 0.035 Uiso calc R 1 . . H
H2B 0.4067 0.2039 0.0892 0.035 Uiso calc R 1 . . H
H4 0.7656 0.2145 -0.0412 0.036 Uiso calc R 1 . . H
H5 0.9094 0.6695 0.1822 0.036 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Na1 0.0322(3) 0.0277(3) 0.0320(3) -0.0068(2) 0.0025(2) -0.0036(2)
O1 0.0316(5) 0.0354(5) 0.0317(5) -0.0127(4) 0.0090(4) -0.0090(4)
O2 0.0337(5) 0.0297(5) 0.0356(5) -0.0137(4) 0.0036(4) -0.0019(4)
O3 0.0357(5) 0.0360(5) 0.0272(5) -0.0184(4) 0.0120(4) -0.0088(4)
O1W 0.0320(5) 0.0409(6) 0.0360(5) -0.0115(4) 0.0008(4) -0.0007(4)
O2W 0.0288(5) 0.0337(5) 0.0368(5) -0.0043(4) 0.0038(4) -0.0064(4)
C1 0.0220(6) 0.0286(6) 0.0247(6) -0.0065(5) 0.0006(4) -0.0001(5)
C2 0.0313(7) 0.0276(6) 0.0274(6) -0.0107(5) 0.0065(5) -0.0043(5)
C3 0.0260(6) 0.0291(6) 0.0227(6) -0.0078(5) 0.0053(5) -0.0016(5)
C4 0.0326(7) 0.0320(7) 0.0276(6) -0.0144(5) 0.0039(5) -0.0072(5)
C5 0.0348(7) 0.0328(7) 0.0227(6) -0.0109(5) 0.0049(5) -0.0075(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Na1 Na1 2_666 3.582(2) yes
Na1 O1 . 2.343(2) yes
Na1 O2 1_565 2.413(2) yes
Na1 O3 . 2.483(2) yes
Na1 O1W . 2.459(2) yes
Na1 O2W . 2.362(2) yes
Na1 O2W 2_666 2.423(2) yes
O1 C1 . 1.256(2) yes
O2 C1 . 1.253(2) yes
O3 C2 . 1.423(2) yes
O3 C3 . 1.383(2) yes
O1W H1W1 . 0.851(12) no
O1W H1W2 . 0.849(13) no
O2W H2W1 . 0.853(13) no
O2W H2W2 . 0.860(13) no
C1 C2 . 1.525(2) no
C2 H2A . 0.9700 no
C2 H2B . 0.9700 no
C3 C4 . 1.391(2) no
C3 C5 . 1.387(2) no
C4 C5 2_765 1.390(2) no
C4 H4 . 0.9300 no
C5 C4 2_765 1.390(2) no
C5 H5 . 0.9300 no