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#$Date: 2022-09-15 02:29:21 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/07/4100759.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_4100759
loop_
_publ_author_name
'Sébastien Pillet'
'Mohamed Souhassou'
'Corine Mathonière'
'Claude Lecomte'
_publ_contact_author_address
;
LCM3B, Faculte des sciences
BP 239, 54506 Vandoeuvre les Nancy, France
;
_publ_contact_author_email       ' lecomte@lcm3b.u-nancy.fr '
_publ_contact_author_name        ' Claude Lecomte '
_publ_section_title
;
Electron Density Distribution of an Oxamato Bridged Mn(II)-Cu(II)
Bimetallic Chain and Correlation to Magnetic Properties
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1219
_journal_page_last               1228
_journal_paper_doi               10.1021/ja030279u
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C7 H16 Cu1 Mn1 N2 O11'
_chemical_formula_sum            'C7 H16 Cu Mn N2 O11'
_chemical_formula_weight         422.69
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7858(5)
_cell_length_b                   21.2972(8)
_cell_length_c                   5.1864(2)
_cell_measurement_temperature    104(2)
_cell_volume                     1412.27(9)
_diffrn_ambient_temperature      104(2)
_exptl_crystal_density_diffrn    1.988
_cod_original_formula_sum        'C7 H16 Cu1 Mn1 N2 O11'
_cod_database_code               4100759
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
'-x+1/2, -y, z+1/2'
'x+1/2, y, -z+1/2'
'-x, y+1/2, -z'
'x, -y+1/2, z'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.44941(2) 0.2500 0.34678(4) 0.0136(2) Uani 1 d . . .
Mn Mn 0.5000 0.0000 0.5000 0.0178(2) Uani 1 d . . .
O1 O 0.5632(8) 0.07576(4) 0.2715(2) 0.0194(4) Uani 1 d . . .
O2 O 0.40510(9) 0.07902(5) 0.6238(2) 0.0200(4) Uani 1 d . . .
O3 O 0.38473(8) 0.18202(4) 0.5586(2) 0.0174(4) Uani 1 d . . .
O4 O 0.38152(9) -0.02113(5) 0.2040(2) 0.0239(5) Uani 1 d . . .
O5 O 0.3244(1) 0.2500 0.0356(3) 0.0234(7) Uani 1 d . . .
O6 O 0.28574(9) 0.08813(6) 0.0730(2) 0.0278(5) Uani 1 d . . .
N N 0.53657(8) 0.18245(5) 0.2126(2) 0.0163(5) Uani 1 d . . .
C2 C 0.5165(1) 0.12807(6) 0.3141(2) 0.0167(5) Uani 1 d . . .
C1 C 0.4278(1) 0.12953(6) 0.5135(2) 0.0161(5) Uani 1 d . . .
C4 C 0.6089(2) 0.2500 -0.1283(3) 0.0200(6) Uani 1 d . . .
C3 C 0.6217(1) 0.18970(7) 0.0262(3) 0.0179(7) Uani 1 d . . .
H1 H 0.6717 0.2500 -0.2672 0.065(9) Uiso 1 d . . .
H2 H 0.39825 -0.04808 0.0538 0.045(8) Uiso 1 d . . .
H3 H 0.5293 0.2500 -0.1989 0.023(8) Uiso 1 d . . .
H4 H 0.6930 0.18731 0.1373 0.046(7) Uiso 1 d . . .
H5 H 0.21051 0.07670 0.0745 0.05(1) Uiso 1 d . . .
H6 H 0.34665 0.01805 0.1363 0.047(8) Uiso 1 d . . .
H7 H 0.6155 0.14937 -0.0988 0.053(7) Uiso 1 d . . .
H8 H 0.30746 0.08368 -0.1091 0.041(8) Uiso 1 d . . .
H9 H 0.3325 0.21017 -0.0610 0.10(1) Uiso 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu O3 1.9964(11) . ?
Cu O5 2.2712(14) . ?
Cu N 1.9478(11) . ?
N C2 1.2978(16) . ?
N C3 1.4647(17) . ?
C2 C1 1.5351(17) . ?
Mn O1 2.159(4) . ?
Mn O2 2.1717(11) . ?
Mn O4 2.2032(11) . ?
C4 C3 1.5232(19) . ?
O1 C2 1.283(5) . ?
O2 C1 1.2519(16) . ?
O3 C1 1.2674(17) . ?
O6 H5 0.99 . ?
O6 H8 0.99 . ?
C4 H1 1.08 . ?
C4 H3 1.08 . ?
C3 H4 1.08 . ?
C3 H7 1.08 . ?
O4 H2 0.99 . ?
O4 H6 0.99 . ?
O5 H9 0.99 . ?
