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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2001845.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001845
loop_
_publ_author_name
'Brooker, S.'
'McKee, V.'
_publ_section_title
;
 Seven-coordinate manganese(II) complexes of
 2,6-bis[1-(2-hydroxyethylimino)ethyl]pyridine
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              441
_journal_page_last               445
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C15 H19 Mn N5 O2 S2'
_[local]_cod_chemical_formula_sum_orig 'C15 H19 Mn1 N5 O2 S2'
_chemical_formula_weight         420
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.46(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.902(2)
_cell_length_b                   12.581(2)
_cell_length_c                   15.203(3)
_cell_volume                     1856.2(6)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.917
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_F_000             868
_[local]_cod_data_source_file    mu0301.cif
_[local]_cod_data_source_block   mu0301_structure_2_of_3
_[local]_cod_cif_authors_sg_H-M  'I 2/a'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mn .2500 .77110(10) 0 .0370(10)
N(1) .2500 .5886(2) 0 .0320(10)
C(3) .2500 .3702(3) 0 .056(2)
C(4) .1857(3) .4248(2) .0584(2) .0500(10)
C(5) .1877(2) .5351(2) .0567(2) .0350(10)
C(6) .1216(2) .6042(2) .1168(2) .0380(10)
C(7) .0536(4) .5517(3) .1858(2) .0610(10)
N(2) .1289(2) .7034(2) .10390(10) .0380(10)
C(8) .0705(3) .7820(3) .1582(2) .0540(10)
C(9) .0409(3) .8820(2) .1043(3) .0600(10)
O(1) .1576(3) .9102(2) .0683(2) .0900(10)
N(20) .4428(3) .7817(3) .1017(2) .0610(10)
C(21) .5525(3) .8156(2) .1259(2) .0430(10)
S(22) .70730(10) .86110(10) .16010(10) .0580(10)
H(3) .2500 .2939 0 .050
H(4) .1410 .3873 .0997 .050
H(7A) .0621 .4760 .1816 .050
H(7B) -.0421 .5708 .1751 .050
H(7C) .0978 .5749 .2447 .050
H(8A) -.0131 .7546 .1725 .050
H(8B) .1354 .7966 .2127 .050
H(9A) .0196 .9383 .1419 .050
H(9B) -.0361 .8704 .0559 .050
H(1) .1964 .9756 .0522 .050
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Mn N(1) 2.296(3)
Mn O(1) 2.314(3)
C(5) C(6) 1.502(4)
C(6) N(2) 1.268(3)
C(8) C(9) 1.498(5)
N(20) C(21) 1.157(4)
Mn N(2) 2.326(2)
Mn N(20) 2.209(3)
N(1) C(5) 1.337(3)
C(3) C(4) 1.375(4)
C(4) C(5) 1.388(4)
C(6) C(7) 1.507(5)
N(2) C(8) 1.477(4)
C(9) O(1) 1.419(5)
C(21) S(22) 1.622(3)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N(1) Mn N(2) 68.50(10)
N(2) Mn O(1) 70.70(10)
N(2) Mn N(20) 92.10(10)
Mn N(1) C(5) 120.20(10)
C(3) C(4) C(5) 118.5(3)
N(1) C(5) C(6) 114.4(2)
C(5) C(6) C(7) 118.6(2)
C(7) C(6) N(2) 125.8(3)
Mn N(2) C(8) 116.5(2)
N(2) C(8) C(9) 108.1(3)
Mn O(1) C(9) 114.4(3)
N(1) Mn O(1) 139.10(10)
N(1) Mn N(20) 93.40(10)
O(1) Mn N(20) 90.20(10)
N(1) C(5) C(4) 121.7(3)
C(4) C(5) C(6) 123.8(2)
C(5) C(6) N(2) 115.5(2)
Mn N(2) C(6) 121.8(3)
C(6) N(2) C(8) 122.1(2)
C(8) C(9) O(1) 109.6(3)
Mn N(20) C(21) 150.5(3)
_cod_database_code 2001845