#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/10/2011062.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_2011062
_journal_name_full               'Acta Crystallographica, Section C'
_journal_year                    2000
_journal_volume                  56
_journal_page_first              642
_journal_page_last               643
_publ_section_title
;
Disodium tetrakis(hexanoato-O)zinc(II)
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
'Lah, Nina'
'Rep, Gregor'
'\<Segedin, Primo\<z'
'Goli\<c, Ljubo'
'Leban, Ivan'
_chemical_formula_sum            'C24 H44 Na2 O8 Zn'
_chemical_formula_iupac          'Na2 [Zn (C6 H11 O2)4]'
_chemical_formula_weight         571.96
_symmetry_cell_setting           monoclinic
_cell_length_a                   37.605(7)
_cell_length_b                   7.7797(6)
_cell_length_c                   10.347(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.82(2)
_cell_angle_gamma                90.00
_cell_volume                     3026.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_exptl_crystal_density_diffrn    1.255
_diffrn_ambient_temperature      293(2)
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Zn 0.5 .25161(6) 0.75 .04063(17) Uani d S 1 . . Zn
O12 0.53875(6) -.0710(3) 0.8296(2) .0556(6) Uani d . 1 . . O
O11 0.53850(5) .1215(2) 0.6711(2) .0469(5) Uani d . 1 . . O
O21 0.47426(6) .4262(3) 0.6484(2) .0502(5) Uani d . 1 . . O
C21 0.46385(7) .3958(4) 0.5310(3) .0408(6) Uani d . 1 . . C
O22 0.47551(5) .2755(2) 0.4663(2) .0502(5) Uani d . 1 . . O
C11 0.55251(7) -.0017(4) 0.7358(3) .0457(7) Uani d . 1 . . C
C22 0.43519(7) .5132(4) 0.4801(3) .0513(7) Uani d . 1 . . C
H22A 0.4331 .5014 0.3870 .062 Uiso calc R 1 . . H
H22B 0.4413 .6316 0.4997 .062 Uiso calc R 1 . . H
C12 0.58816(9) -.0638(6) 0.6889(4) .0706(10) Uani d . 1 . . C
H12A 0.5892 -.1879 0.6972 .085 Uiso calc R 1 . . H
H12B 0.5903 -.0359 0.5980 .085 Uiso calc R 1 . . H
C23 0.39983(9) .4678(6) 0.5420(4) .0737(11) Uani d . 1 . . C
H23A 0.3964 .3445 0.5362 .088 Uiso calc R 1 . . H
H23B 0.4011 .4978 0.6329 .088 Uiso calc R 1 . . H
C24 0.36822(10) .5555(8) 0.4819(6) .1016(17) Uani d . 1 . . C
H24A 0.3677 .5320 0.3899 .122 Uiso calc R 1 . . H
H24B 0.3707 .6787 0.4933 .122 Uiso calc R 1 . . H
C13 0.61794(10) .0110(8) 0.7595(6) .1042(17) Uani d . 1 . . C
H13A 0.6161 -.0192 0.8501 .125 Uiso calc R 1 . . H
H13B 0.6166 .1352 0.7529 .125 Uiso calc R 1 . . H
C14 0.65414(11) -.0485(9) 0.7103(8) .130(2) Uani d . 1 . . C
H14A 0.6551 -.1729 0.7155 .156 Uiso calc R 1 . . H
H14B 0.6557 -.0176 0.6197 .156 Uiso calc R 1 . . H
C25 0.33336(12) .4985(11) 0.5393(9) .142(3) Uani d . 1 . . C
H25A 0.3319 .3741 0.5359 .170 Uiso calc R 1 . . H
H25B 0.3328 .5326 0.6295 .170 Uiso calc R 1 . . H
C15 0.68435(17) .0188(15) 0.7763(12) .194(5) Uani d . 1 . . C
H15A 0.6830 -.0116 0.8670 .232 Uiso calc R 1 . . H
H15B 0.6839 .1432 0.7703 .232 Uiso calc R 1 . . H
C26 0.30205(17) .5726(17) 0.4708(12) .237(6) Uani d . 1 . . C
H26A 0.3019 .6950 0.4822 .355 Uiso calc R 1 . . H
H26B 0.2807 .5246 0.5053 .355 Uiso calc R 1 . . H
H26C 0.3033 .5462 0.3803 .355 Uiso calc R 1 . . H
C16 0.71977(14) -.0467(15) 0.7232(14) .240(6) Uani d . 1 . . C
H16A 0.7183 -.1685 0.7092 .360 Uiso calc R 1 . . H
H16B 0.7386 -.0224 0.7842 .360 Uiso calc R 1 . . H
H16C 0.7246 .0099 0.6429 .360 Uiso calc R 1 . . H
Na1 0.5 0 1 .0441(4) Uani d S 1 . . Na
Na2 0.5 .6857(2) 0.75 .0480(4) Uani d S 1 . . Na
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
Zn .0575(3) .0346(2) .0298(2) 0 .00081(17) 0
O12 .0665(12) .0593(13) .0413(13) .0089(10) .0091(11) .0055(12)
O11 .0564(10) .0450(11) .0394(12) .0026(9) .0057(9) .0020(10)
O21 .0715(12) .0418(10) .0373(12) .0046(10) -.0063(10) .0007(10)
C21 .0540(15) .0382(14) .0302(14) -.0036(13) .0027(12) .0030(13)
O22 .0697(11) .0444(12) .0364(11) .0072(10) -.0002(9) -.0039(10)
C11 .0499(14) .0514(16) .0358(16) .0000(13) .0017(12) -.0077(15)
C22 .0601(17) .0505(16) .0433(19) .0042(14) -.0026(14) .0070(16)
C12 .0590(18) .088(3) .065(3) .0120(18) .0096(17) -.009(2)
C23 .073(2) .091(3) .058(2) .016(2) .0069(18) .009(2)
C24 .068(2) .139(4) .097(4) .021(3) .003(2) .018(4)
C13 .070(2) .143(4) .100(4) .002(3) .004(2) -.036(4)
C14 .060(3) .173(6) .158(7) .011(3) .007(3) -.030(5)
C25 .079(3) .206(7) .142(6) .024(4) .020(3) .013(6)
C15 .104(4) .271(11) .206(11) .003(6) .019(5) -.047(9)
C26 .085(4) .431(18) .194(10) .024(7) .013(5) .040(14)
C16 .065(3) .353(14) .303(16) .020(6) .014(5) -.006(14)
Na1 .0634(8) .0383(8) .0306(8) -.0018(7) .0022(7) .0018(7)
Na2 .0711(9) .0395(7) .0336(8) 0 .0047(7) 0
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
Zn O11 2_656 1.955(2) ?
Zn O11 . 1.955(2) yes
Zn O21 . 1.964(2) yes
Zn O21 2_656 1.964(2) ?
Zn Na1 2_656 3.2439(5) ?
Zn Na1 . 3.2439(5) ?
O12 C11 . 1.231(4) yes
O12 Na2 1_545 2.520(3) ?
O11 C11 . 1.279(4) yes
C11 C12 . 1.511(4) yes
C12 C13 . 1.450(6) yes
C13 C14 . 1.532(7) yes
C14 C15 . 1.418(9) yes
C15 C16 . 1.535(11) yes
O11 Na1 2_656 2.460(2) ?
O21 C21 . 1.293(4) yes
C21 O22 . 1.235(4) yes
C21 C22 . 1.502(4) yes
O22 Na1 2_656 2.3567(19) ?
O22 Na2 5_666 2.451(2) ?
C11 Na1 2_656 3.116(3) ?
C22 C23 . 1.525(5) yes
C23 C24 . 1.498(5) yes
C24 C25 . 1.514(7) yes
C25 C26 . 1.483(10) yes
O12 Na1 . 2.368(2) yes
Na1 O22 6_556 2.3567(19) ?
Na1 O22 2_656 2.3567(19) yes
Na1 O12 5_657 2.368(2) ?
Na1 O11 6_556 2.460(2) yes
Na1 O11 2_656 2.460(2) ?
Na1 C11 2_656 3.116(3) ?
Na1 C11 6_556 3.116(3) ?
Na1 Zn 5_657 3.2439(5) ?
Na1 Na2 1_545 3.5594(13) ?
Na1 Na2 5_667 3.5594(13) ?
O21 Na2 . 2.468(3) yes
Na2 O22 6_566 2.451(2) yes
Na2 O22 5_666 2.451(2) ?
Na2 O21 2_656 2.468(3) ?
Na2 O12 1_565 2.520(3) yes
Na2 O12 2_666 2.520(3) ?
Na2 Na1 1_565 3.5594(12) ?
Na2 Na1 2_666 3.5594(12) ?
_cod_database_code 2011062