#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013180.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_2013180
loop_
_publ_author_name
'Lutz, Martin'
'Bakker, Ruud'
_publ_section_title
;
Dichlorobis(DL-proline-\kO)zinc(II)
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              m18
_journal_page_last               m20
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Zn (C5 H9 N O2)2 Cl2]'
_chemical_formula_moiety         'C10 H18 Cl2 N2 O4 Zn'
_chemical_formula_sum            'C10 H18 Cl2 N2 O4 Zn'
_chemical_formula_weight         366.53
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.637(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.6705(8)
_cell_length_b                   5.9427(2)
_cell_length_c                   13.3961(4)
_cell_measurement_temperature    150(2)
_cell_volume                     1438.10(9)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.693
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               2013180
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
Zn1 0.5000 0.04576(4) 0.7500 0.01255(8) Uani d S 1 . . Zn
Cl1 0.568586(19) -0.17754(6) 0.87247(3) 0.01949(9) Uani d . 1 . . Cl
O1 0.44050(5) 0.26580(17) 0.80316(8) 0.0194(2) Uani d . 1 . . O
O2 0.33580(6) 0.07590(16) 0.79946(8) 0.0202(2) Uani d . 1 . . O
N1 0.39295(7) 0.6528(2) 0.85066(9) 0.0143(2) Uani d . 1 . . N
H1A 0.4323(10) 0.615(3) 0.8303(13) 0.022(4) Uiso d . 1 . . H
H1B 0.3740(10) 0.779(3) 0.8220(14) 0.026(5) Uiso d . 1 . . H
C1 0.37325(7) 0.2491(2) 0.80777(10) 0.0139(3) Uani d . 1 . . C
C2 0.33609(7) 0.4691(2) 0.82480(10) 0.0129(3) Uani d . 1 . . C
H2 0.2979 0.5099 0.7604 0.015 Uiso calc R 1 . . H
C3 0.29968(8) 0.4624(2) 0.91636(11) 0.0178(3) Uani d . 1 . . C
H3A 0.2453 0.4794 0.8919 0.021 Uiso calc R 1 . . H
H3B 0.3108 0.3186 0.9544 0.021 Uiso calc R 1 . . H
C4 0.33353(8) 0.6608(3) 0.98500(12) 0.0219(3) Uani d . 1 . . C
H4A 0.3037 0.7990 0.9652 0.026 Uiso calc R 1 . . H
H4B 0.3374 0.6275 1.0586 0.026 Uiso calc R 1 . . H
C5 0.40963(8) 0.6856(3) 0.96500(11) 0.0202(3) Uani d . 1 . . C
H5A 0.4307 0.8367 0.9853 0.024 Uiso calc R 1 . . H
H5B 0.4443 0.5695 1.0022 0.024 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
Zn1 0.01256(12) 0.00900(12) 0.01765(12) 0.000 0.00669(8) 0.000
Cl1 0.02073(18) 0.01919(18) 0.01772(17) 0.00258(13) 0.00329(14) 0.00354(13)
O1 0.0146(5) 0.0146(5) 0.0318(6) -0.0003(4) 0.0109(4) -0.0067(4)
O2 0.0166(5) 0.0110(5) 0.0330(6) -0.0013(4) 0.0063(4) -0.0022(4)
N1 0.0150(6) 0.0097(6) 0.0201(6) 0.0008(5) 0.0081(5) -0.0001(5)
C1 0.0140(6) 0.0123(6) 0.0149(6) 0.0016(5) 0.0029(5) -0.0005(5)
C2 0.0120(6) 0.0108(6) 0.0162(6) -0.0005(5) 0.0042(5) 0.0005(5)
C3 0.0162(7) 0.0178(7) 0.0221(7) 0.0005(6) 0.0097(6) 0.0005(6)
C4 0.0213(7) 0.0250(8) 0.0228(7) 0.0011(6) 0.0118(6) -0.0043(6)
C5 0.0176(7) 0.0227(7) 0.0207(7) -0.0018(6) 0.0056(6) -0.0062(6)
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 . 1.9625(10) yes
Zn1 Cl1 . 2.2429(4) yes
O1 C1 . 1.2763(16) yes
O2 C1 . 1.2334(17) yes
N1 C5 . 1.4967(19) yes
N1 C2 . 1.5008(18) yes
N1 H1A . 0.876(19) ?
N1 H1B . 0.88(2) ?
C1 C2 . 1.5243(19) yes
C2 C3 . 1.5458(19) yes
C2 H2 . 1.0000 ?
C3 C4 . 1.530(2) yes
C3 H3A . 0.9900 ?
C3 H3B . 0.9900 ?
C4 C5 . 1.518(2) yes
C4 H4A . 0.9900 ?
C4 H4B . 0.9900 ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?