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#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/02/8100292.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_8100292
loop_
_publ_author_name
'Meng, Ni'
'Wu, Chang-Ju'
'Lu, Jian-Jun'
'Shi, Jing-Min'
_publ_section_title
;
Crystal structure of tetraaqua-di(1-carboxamide-1,1-dicyanomethanide)-
manganese(II) dihydrate, Mn[C(CN)₂CONH₂]₂(H₂O)₄ · 2H₂O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              97
_journal_page_last               98
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     'C8 H16 Mn N6 O8'
_chemical_formula_sum            'C8 H16 Mn N6 O8'
_chemical_formula_weight         379.21
_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                 108.749(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.5162(10)
_cell_length_b                   7.4299(8)
_cell_length_c                   12.1866(13)
_cell_measurement_temperature    293(2)
_cell_volume                     815.92(15)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.544
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C8 H16 Mn1 N6 O8'
_cod_database_code               8100292
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_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_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.5000 0.0000 0.5000 0.03010(17) Uani 1 2 a d S . .
N1 N 0.68561(19) 0.0436(2) 0.43230(16) 0.0428(5) Uani 1 4 e d . . .
N2 N 1.0240(2) -0.2014(3) 0.3071(2) 0.0599(6) Uani 1 4 e d . . .
N3 N 0.9058(2) 0.4011(3) 0.37680(18) 0.0429(5) Uani 1 4 e d . . .
O1 O 1.07862(14) 0.26959(17) 0.31517(12) 0.0361(3) Uani 1 4 e d . . .
O2 O 0.34914(15) 0.1074(2) 0.34096(13) 0.0447(4) Uani 1 4 e d D . .
O3 O 0.47190(16) -0.26757(18) 0.41721(13) 0.0380(4) Uani 1 4 e d D . .
O4 O 0.28779(16) 0.49199(18) 0.48144(14) 0.0430(4) Uani 1 4 e d D . .
C1 C 0.7841(2) 0.0597(3) 0.39801(18) 0.0333(5) Uani 1 4 e d . . .
C2 C 0.9053(2) 0.0812(3) 0.35785(17) 0.0314(4) Uani 1 4 e d . . .
C3 C 0.96683(19) 0.2534(3) 0.34933(17) 0.0298(4) Uani 1 4 e d . . .
C4 C 0.9711(2) -0.0739(3) 0.32996(19) 0.0381(5) Uani 1 4 e d . . .
H1 H 0.940(2) 0.509(3) 0.3698(18) 0.037(6) Uiso 1 4 e d . . .
H2 H 0.842(3) 0.396(3) 0.407(2) 0.050(7) Uiso 1 4 e d . . .
H3 H 0.376(3) 0.175(3) 0.285(2) 0.102(11) Uiso 1 4 e d D . .
H4 H 0.2524(17) 0.156(3) 0.332(2) 0.084(9) Uiso 1 4 e d D . .
H5 H 0.451(4) -0.264(4) 0.3352(10) 0.114(12) Uiso 1 4 e d D . .
H6 H 0.554(3) -0.348(4) 0.450(4) 0.165(18) Uiso 1 4 e d D . .
H7 H 0.225(2) 0.419(3) 0.4228(17) 0.073(8) Uiso 1 4 e d D . .
H8 H 0.330(5) 0.588(4) 0.449(4) 0.190(19) Uiso 1 4 e d 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
Mn1 O2 2.1599(15) . ?
Mn1 O2 2.1599(15) 3_656 ?
Mn1 N1 2.2005(16) . ?
Mn1 N1 2.2005(16) 3_656 ?
Mn1 O3 2.2064(14) . ?
Mn1 O3 2.2064(14) 3_656 ?
N1 C1 1.149(2) . ?
N2 C4 1.149(3) . ?
N3 C3 1.334(3) . ?
O1 C3 1.267(2) . ?
C1 C2 1.400(2) . ?
C2 C4 1.404(3) . ?
C2 C3 1.425(3) . ?
