#------------------------------------------------------------------------------
#$Date: 2011-03-31 14:48:06 +0300 (Thu, 31 Mar 2011) $
#$Revision: 17004 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200046.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_2200046
loop_
_publ_author_name
'Citeau, Helene'
'Conrad, Olaf'
'Giolando, Dean M.'
_publ_section_title
;
Dibromo(N,N,N',N'-tetramethylethane-1,2-diamine)zinc(II)
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m5
_journal_page_last               m6
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Zn Br2 (C6 H16 N2)]'
_chemical_formula_sum            'C6 H16 Br2 N2 Zn'
_chemical_formula_weight         341.40
_chemical_melting_point          452.15
_chemical_name_common            'Dibromo Zinc(tmeda)'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.473(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.0995(5)
_cell_length_b                   11.7771(4)
_cell_length_c                   24.3528(16)
_cell_measurement_temperature    100(2)
_cell_volume                     2291.3(2)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.979
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_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 

The following automatic conversions were performed:

'_chemical_melting_point' value '179\%C' was changed to '452.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2200046
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Br1 1.29245(7) -.32333(5) .14980(3) .02323(14) Uani d . 1.000000 . . Br
Br2 .93939(7) -.11222(5) .07212(2) .02290(14) Uani d . 1.000000 . . Br
Br3 .76516(7) .29004(5) .20956(2) .02298(14) Uani d . 1.000000 . . Br
Br4 .37663(6) .36147(5) .08514(2) .01979(13) Uani d . 1.000000 . . Br
Zn1 1.18605(7) -.13856(5) .13724(3) .01467(14) Uani d . 1.000000 . . Zn
Zn2 .66413(7) .37041(5) .12127(3) .01462(14) Uani d . 1.000000 . . Zn
N1 1.3730(6) -.0229(4) .1244(2) .0211(10) Uani d . 1.000000 . . N
N2 1.1792(5) -.0587(4) .21375(19) .0175(10) Uani d . 1.000000 . . N
N3 .7645(5) .5311(4) .11213(19) .0174(9) Uani d . 1.000000 . . N
N4 .8114(5) .3113(4) .06241(19) .0170(9) Uani d . 1.000000 . . N
C1 1.5407(8) -.0724(8) .1315(4) .042(2) Uani d . 1.000000 . . C
C2 1.3379(10) .0345(7) .0697(3) .0334(16) Uani d . 1.000000 . . C
C3 1.3553(10) .0674(6) .1664(3) .0364(16) Uani d . 1.000000 . . C
C4 1.3269(9) .0169(7) .2201(3) .0390(18) Uani d . 1.000000 . . C
C5 1.2017(10) -.1394(7) .2614(3) .0371(17) Uani d . 1.000000 . . C
C6 1.0213(8) .0036(6) .2144(3) .0278(14) Uani d . 1.000000 . . C
C7 .6524(8) .6012(5) .0719(3) .0226(12) Uani d . 1.000000 . . C
C8 .8040(9) .5949(6) .1653(3) .0268(14) Uani d . 1.000000 . . C
C9 .9205(7) .5027(5) .0899(3) .0225(12) Uani d . 1.000000 . . C
C10 .8871(7) .4171(5) .0436(3) .0227(12) Uani d . 1.000000 . . C
C11 .9469(8) .2348(6) .0890(3) .0256(13) Uani d . 1.000000 . . C
C12 .7122(8) .2526(6) .0144(3) .0286(14) Uani d . 1.000000 . . C
H1A 1.607(8) -.011(6) .134(3) .026(18) Uiso d . 1.000000 . . H
H1B 1.545(7) -.135(5) .104(2) .014(16) Uiso d . 1.000000 . . H
H1C 1.562(9) -.113(7) .164(3) .04(2) Uiso d . 1.000000 . . H
H2A 1.406(9) .090(7) .066(3) .033(19) Uiso d . 1.000000 . . H
H2B 1.367(11) -.013(7) .048(4) .05(3) Uiso d . 1.000000 . . H
H2C 1.231(15) .053(10) .059(5) .11(4) Uiso d . 1.000000 . . H
H3A 1.468(10) .113(7) .170(3) .05(2) Uiso d . 1.000000 . . H
H3B 1.232(10) .122(6) .155(3) .05(2) Uiso d . 1.000000 . . H
H4A 1.446(8) -.029(5) .228(2) .018(15) Uiso d . 1.000000 . . H
H4B 1.318(7) .073(5) .250(2) .014(14) Uiso d . 1.000000 . . H
H5A 1.218(9) -.096(7) .294(4) .05(2) Uiso d . 1.000000 . . H
H5B 1.319(10) -.172(7) .268(3) .05(2) Uiso d . 1.000000 . . H
H5C 1.092(12) -.202(9) .260(4) .08(3) Uiso d . 1.000000 . . H
H6A .915(9) -.053(6) .201(3) .04(2) Uiso d . 1.000000 . . H
H6B .980(13) .059(9) .181(5) .10(4) Uiso d . 1.000000 . . H
H6C 1.030(9) .042(7) .246(3) .05(2) Uiso d . 1.000000 . . H
H7A .614(9) .560(6) .034(3) .04(2) Uiso d . 1.000000 . . H
H7B .565(8) .621(5) .088(3) .024(17) Uiso d . 1.000000 . . H
H7C .707(7) .676(5) .070(3) .021(16) Uiso d . 1.000000 . . H
H8A .702(12) .621(8) .181(4) .08(3) Uiso d . 1.000000 . . H
H8B .875(9) .667(6) .162(3) .04(2) Uiso d . 1.000000 . . H
H8C .877(10) .561(7) .186(3) .04(2) Uiso d . 1.000000 . . H
H9A .976(8) .575(5) .073(3) .025(17) Uiso d . 1.000000 . . H
H9B 1.010(8) .467(5) .122(3) .025(17) Uiso d . 1.000000 . . H
H10A .805(8) .448(5) .011(3) .022(16) Uiso d . 1.000000 . . H
H10B 1.007(6) .396(4) .035(2) .002(12) Uiso d . 1.000000 . . H
H11A 1.020(6) .273(4) .122(2) .003(12) Uiso d . 1.000000 . . H
H11B .900(9) .163(6) .102(3) .04(2) Uiso d . 1.000000 . . H
H11C 1.001(7) .216(5) .060(2) .008(13) Uiso d . 1.000000 . . H
H12A .781(8) .229(6) -.009(3) .026(17) Uiso d . 1.000000 . . H
H12B .610(8) .301(6) -.004(3) .026(17) Uiso d . 1.000000 . . H
H12C .667(9) .192(7) .029(3) .04(2) Uiso d . 1.000000 . . 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
Br1 .0235(3) .0177(3) .0304(3) .0024(2) .0103(2) .0027(2)
Br2 .0162(3) .0299(3) .0227(3) -.0003(2) .0035(2) .0006(2)
Br3 .0228(3) .0293(3) .0183(3) .0018(2) .0081(2) .0055(2)
Br4 .0120(2) .0258(3) .0231(3) -.0024(2) .0073(2) -.0009(2)
Zn1 .0127(3) .0167(3) .0164(3) -.0007(2) .0079(2) .0000(2)
Zn2 .0118(3) .0173(3) .0166(3) -.0007(2) .0079(2) .0007(2)
N1 .020(2) .022(3) .025(3) -.0070(19) .015(2) -.006(2)
N2 .015(2) .023(3) .016(2) .0009(18) .0082(18) -.0008(18)
N3 .017(2) .019(2) .019(2) -.0026(18) .0080(18) .0016(18)
N4 .016(2) .018(2) .019(2) .0009(18) .0103(18) .0034(18)
C1 .014(3) .046(5) .068(6) -.002(3) .009(3) .021(4)
C2 .035(4) .029(4) .041(4) -.003(3) .019(3) .011(3)
C3 .047(4) .035(4) .030(4) -.013(3) .018(3) -.010(3)
C4 .037(4) .049(5) .035(4) -.019(3) .018(3) -.023(3)
C5 .045(4) .050(5) .018(3) .018(4) .009(3) .005(3)
C6 .029(3) .034(4) .022(3) .011(3) .008(3) -.008(3)
C7 .029(3) .017(3) .024(3) .003(2) .010(3) .003(2)
C8 .031(3) .031(4) .020(3) -.010(3) .009(3) -.005(3)
C9 .016(3) .027(3) .028(3) -.006(2) .015(2) .001(2)
C10 .020(3) .024(3) .029(3) -.001(2) .017(3) .004(3)
C11 .022(3) .026(3) .033(4) .014(2) .015(3) .008(3)
C12 .023(3) .040(4) .026(3) -.006(3) .013(3) -.012(3)
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
Br1 Zn1 . 2.3419(8) yes
Br2 Zn1 . 2.3579(8) yes
Br3 Zn2 . 2.3685(8) yes
Br4 Zn2 . 2.3522(8) yes
Zn1 N1 . 2.099(5) yes
Zn1 N2 . 2.096(5) yes
Zn2 N3 . 2.086(5) yes
Zn2 N4 . 2.127(4) yes
N1 C1 . 1.462(8) no
N1 C2 . 1.477(9) no
N1 C3 . 1.499(8) no
N2 C4 . 1.479(8) no
N2 C5 . 1.488(8) no
N2 C6 . 1.477(7) no
N3 C7 . 1.474(7) no
N3 C8 . 1.485(8) no
N3 C9 . 1.492(7) no
N4 C10 . 1.493(7) no
N4 C11 . 1.484(7) no
N4 C12 . 1.477(8) no
C3 C4 . 1.489(10) no
C9 C10 . 1.503(9) no