#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012111.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_2012111
loop_
_publ_author_name
'Xu, Qiang'
'Du, Miao'
'Guo, Ya-Mei'
'Bu, Xian-He'
_publ_section_title
;
Bis[chloro(1-(2-hydroxybenzyl)-1,5-diazacyclooctane) zinc(II) acetone]:
design of a square-pyramidal ZnN~2~O~2~Cl complex
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              893
_journal_page_last               894
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Zn2 (C13 H19 N2 O)2 Cl2 ] , 2C3 H6 O '
_chemical_formula_moiety         'C26 H38 Cl2 N4 O2  Zn2 , 2C3 H6 O2'
_chemical_formula_sum            'C32 H50 Cl2 N4 O4 Zn2'
_chemical_formula_weight         756.40
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                115.254(3)
_cell_angle_beta                 99.964(3)
_cell_angle_gamma                106.135(3)
_cell_formula_units_Z            1
_cell_length_a                   8.8173(14)
_cell_length_b                   10.8916(17)
_cell_length_c                   11.2986(17)
_cell_measurement_temperature    293(2)
_cell_volume                     888.0(2)
_exptl_crystal_density_diffrn    1.414
_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               2012111
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
Zn1 .00206(3) .53107(3) .15105(3) .03281(11) Uani d . 1 . . Zn
Cl1 .18300(9) .45530(9) .24277(8) .0604(2) Uani d . 1 . . Cl
N1 .0064(2) .7367(2) .28977(19) .0358(4) Uani d . 1 . . N
H1C .0909 .8064 .2887 .043 Uiso calc R 1 . . H
N2 -.2151(2) .4500(2) .21253(19) .0338(4) Uani d . 1 . . N
O1 .13497(19) .61957(17) .04810(16) .0385(4) Uani d . 1 . . O
C1 -.1490(3) .7601(3) .2500(3) .0452(6) Uani d . 1 . . C
H1A -.1276 .8249 .2114 .054 Uiso calc R 1 . . H
H1B -.1756 .8097 .3331 .054 Uiso calc R 1 . . H
C2 -.3007(3) .6176(3) .1446(3) .0431(6) Uani d . 1 . . C
H2A -.3957 .6431 .1258 .052 Uiso calc R 1 . . H
H2B -.2776 .5744 .0585 .052 Uiso calc R 1 . . H
C3 -.3514(3) .5010(3) .1859(2) .0400(6) Uani d . 1 . . C
H3A -.3811 .5409 .2690 .048 Uiso calc R 1 . . H
H3B -.4498 .4169 .1124 .048 Uiso calc R 1 . . H
C4 -.1454(3) .4987(3) .3624(2) .0448(6) Uani d . 1 . . C
H4A -.0529 .4688 .3757 .054 Uiso calc R 1 . . H
H4B -.2312 .4486 .3883 .054 Uiso calc R 1 . . H
C5 -.0839(3) .6646(3) .4583(2) .0471(6) Uani d . 1 . . C
H5A -.1790 .6922 .4496 .056 Uiso calc R 1 . . H
H5B -.0429 .6861 .5533 .056 Uiso calc R 1 . . H
C6 .0531(3) .7618(3) .4340(2) .0447(6) Uani d . 1 . . C
H6A .0794 .8646 .4988 .054 Uiso calc R 1 . . H
H6B .1534 .7432 .4532 .054 Uiso calc R 1 . . H
C7 -.2738(3) .2861(3) .1307(2) .0405(6) Uani d . 1 . . C
H7A -.3500 .2426 .1677 .049 Uiso calc R 1 . . H
H7B -.1781 .2597 .1422 .049 Uiso calc R 1 . . H
C8 .2884(3) .7278(2) .1034(2) .0335(5) Uani d . 1 . . C
C9 .3813(3) .7947(3) .2442(2) .0398(6) Uani d . 1 . . C
H9A .3370 .7600 .2982 .048 Uiso calc R 1 . . H
C10 .5366(3) .9104(3) .3058(3) .0439(6) Uani d . 1 . . C
H10A .5937 .9541 .4002 .053 Uiso calc R 1 . . H
C11 .6063(3) .9608(3) .2262(3) .0451(6) Uani d . 1 . . C
H11A .7103 1.0391 .2664 .054 Uiso calc R 1 . . H
C12 .5194(3) .8930(3) .0862(3) .0433(6) Uani d . 1 . . C
H12A .5684 .9251 .0325 .052 Uiso calc R 1 . . H
C13 .3613(3) .7787(2) .0223(2) .0351(5) Uani d . 1 . . C
C14 .4178(5) .2542(4) .3898(5) .1026(15) Uani d . 1 . . C
H14A .4629 .2777 .4841 .154 Uiso calc R 1 . . H
H14B .3936 .3346 .3891 .154 Uiso calc R 1 . . H
H14C .4982 .2382 .3438 .154 Uiso calc R 1 . . H
C15 .2624(5) .1190(3) .3168(4) .0653(9) Uani d . 1 . . C
C16 .1757(7) .0649(5) .1698(5) .1132(16) Uani d . 1 . . C
H16A .0775 -.0234 .1339 .170 Uiso calc R 1 . . H
H16B .2494 .0437 .1178 .170 Uiso calc R 1 . . H
H16C .1435 .1391 .1619 .170 Uiso calc R 1 . . H
O2 .2075(3) .0548(2) .3747(3) .0780(7) Uani d . 1 . . O
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
Zn1 .03135(16) .03404(17) .02656(16) .01193(12) .00601(11) .01181(12)
Cl1 .0504(4) .0661(5) .0723(5) .0329(4) .0110(3) .0386(4)
N1 .0335(11) .0322(10) .0322(10) .0095(9) .0055(8) .0124(9)
N2 .0381(11) .0306(10) .0266(10) .0106(9) .0077(8) .0124(8)
O1 .0312(9) .0386(9) .0284(9) .0032(7) .0061(7) .0103(7)
C1 .0467(15) .0364(13) .0475(15) .0201(12) .0089(12) .0171(12)
C2 .0397(14) .0427(14) .0409(14) .0218(12) .0045(11) .0160(12)
C3 .0311(12) .0407(13) .0344(13) .0111(11) .0071(10) .0107(11)
C4 .0485(16) .0497(15) .0318(13) .0127(13) .0108(11) .0219(12)
C5 .0524(16) .0514(16) .0239(12) .0150(13) .0086(11) .0127(12)
C6 .0439(15) .0404(14) .0295(13) .0125(12) .0029(11) .0067(11)
C7 .0438(14) .0335(13) .0369(14) .0076(11) .0079(11) .0183(11)
C8 .0301(12) .0289(11) .0325(12) .0102(10) .0084(9) .0097(10)
C9 .0359(13) .0418(14) .0324(13) .0125(11) .0106(10) .0131(11)
C10 .0362(14) .0418(14) .0359(14) .0125(11) .0041(11) .0095(11)
C11 .0344(14) .0329(13) .0470(16) .0039(11) .0020(11) .0126(12)
C12 .0424(15) .0337(13) .0470(15) .0084(11) .0115(12) .0199(12)
C13 .0365(13) .0274(11) .0354(13) .0108(10) .0075(10) .0136(10)
C14 .083(3) .080(3) .153(4) .028(2) .064(3) .058(3)
C15 .081(2) .0511(18) .087(2) .0413(18) .051(2) .0363(18)
C16 .168(5) .105(3) .093(3) .071(4) .057(3) .056(3)
O2 .0965(19) .0525(13) .0791(16) .0185(13) .0360(14) .0324(13)
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
Zn1 O1 2_565 2.0056(15) yes
Zn1 N1 . 2.0998(19) yes
Zn1 O1 . 2.1109(16) yes
Zn1 N2 . 2.2298(19) yes
Zn1 Cl1 . 2.2781(7) yes
N1 C6 . 1.491(3) no
N1 C1 . 1.492(3) no
N2 C7 . 1.491(3) no
N2 C4 . 1.489(3) no
N2 C3 . 1.494(3) no
O1 C8 . 1.343(3) no
O1 Zn1 2_565 2.0056(15) no
C1 C2 . 1.528(3) no
C2 C3 . 1.514(3) no
C4 C5 . 1.522(4) no
C5 C6 . 1.519(4) no
C7 C13 2_565 1.509(3) no
C8 C9 . 1.400(3) no
C8 C13 . 1.414(3) no
C9 C10 . 1.381(3) no
C10 C11 . 1.384(4) no
C11 C12 . 1.380(4) no
C12 C13 . 1.391(3) no
C13 C7 2_565 1.509(3) no
C14 C15 . 1.476(5) no
C15 O2 . 1.210(4) no
C15 C16 . 1.471(5) no