#------------------------------------------------------------------------------
#$Date: 2022-09-15 03:04:42 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277859 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/04/4300423.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_4300423
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051258z
_journal_year                    2006
_chemical_formula_moiety         'C6 H10 Mn N8 O'
_chemical_formula_sum            'C6 H10 Mn N8 O'
_chemical_formula_weight         265.16
_chemical_name_common            '[Mn(N3)2(Ethylpyrazine)(H2O)]n'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                71.82(2)
_cell_angle_beta                 72.08(2)
_cell_angle_gamma                88.54(2)
_cell_formula_units_Z            2
_cell_length_a                   7.386(2)
_cell_length_b                   8.434(2)
_cell_length_c                   9.442(3)
_cell_measurement_temperature    100(2)
_cell_volume                     530.1(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.661
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               4300423
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mn1 Mn 0.0000 0.5000 0.5000 0.00939(8) Uani 1 d S .
Mn2 Mn 0.5000 0.0000 0.5000 0.00990(8) Uani 1 d S .
N11 N 0.2215(2) 0.3922(2) 0.6043(2) 0.0150(2) Uani 1 d . .
N12 N 0.2821(2) 0.2599(2) 0.63362(14) 0.0118(2) Uani 1 d . .
N13 N 0.3424(2) 0.1280(2) 0.6685(2) 0.0184(3) Uani 1 d . .
N21 N -0.0030(2) 0.2896(2) 0.4084(2) 0.0154(2) Uani 1 d . .
N22 N -0.1469(2) 0.25229(15) 0.39084(15) 0.0129(2) Uani 1 d . .
N23 N 0.2861(2) -0.2189(2) 0.6302(2) 0.0180(3) Uani 1 d . .
N1 N 0.2442(2) 0.6448(2) 0.27817(15) 0.0130(2) Uani 1 d . .
C1 C 0.4158(2) 0.5869(2) 0.2319(2) 0.0137(3) Uani 1 d . .
H1 H 0.4499 0.4960 0.3019 0.016 Uiso 1 calc R .
C2 C 0.5447(2) 0.6593(2) 0.0816(2) 0.0136(3) Uani 1 d . .
N2 N 0.4973(2) 0.7874(2) -0.0233(2) 0.0153(2) Uani 1 d . .
C3 C 0.3281(2) 0.8479(2) 0.0245(2) 0.0159(3) Uani 1 d . .
H3 H 0.2929 0.9381 -0.0455 0.019 Uiso 1 calc R .
C4 C 0.2043(2) 0.7794(2) 0.1754(2) 0.0151(3) Uani 1 d . .
H4 H 0.0906 0.8280 0.2062 0.018 Uiso 1 calc R .
C5 C 0.7394(2) 0.5988(2) 0.0312(2) 0.0182(3) Uani 1 d . .
H5A H 0.7477 0.5509 -0.0514 0.024 Uiso 1 calc R .
H5B H 0.7586 0.5114 0.1194 0.024 Uiso 1 calc R .
C6 C 0.8958(2) 0.7398(2) -0.0283(2) 0.0200(3) Uani 1 d . .
H6A H 1.0183 0.6956 -0.0544 0.030 Uiso 1 calc R .
H6B H 0.8854 0.7898 0.0521 0.030 Uiso 1 calc R .
H6C H 0.8823 0.8228 -0.1200 0.030 Uiso 1 calc R .
O1 O 0.3257(2) 0.1039(2) 0.35074(13) 0.0178(2) Uani 1 d D .
H7 H 0.3758(35) 0.1407(31) 0.2509(20) 0.036(5) Uiso 1 d D .
H8 H 0.2240(27) 0.1465(30) 0.3753(31) 0.036(5) Uiso 1 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 N11 2.1979(14) . yes
Mn1 N11 2.1979(14) 2_566 yes
Mn1 N21 2.2068(13) . yes
Mn1 N21 2.2068(13) 2_566 yes
Mn1 N1 2.3074(15) 2_566 yes
Mn1 N1 2.3074(15) . yes
Mn2 O1 2.1679(12) 2_656 yes
Mn2 O1 2.1679(12) . yes
Mn2 N13 2.2181(14) . yes
Mn2 N13 2.2181(14) 2_656 yes
Mn2 N23 2.2254(15) 2_656 yes
Mn2 N23 2.2254(15) . yes
N11 N12 1.174(2) . yes
N12 N13 1.175(2) . yes
N21 N22 1.189(2) . yes
N22 N23 1.163(2) 2_556 yes
N23 N22 1.163(2) 2_556 yes
N1 C4 1.337(2) . ?
N1 C1 1.340(2) . ?
C1 C2 1.397(2) . ?
C1 H1 0.93 . ?
C2 N2 1.341(2) . ?
C2 C5 1.499(2) . ?
N2 C3 1.338(2) . ?
C3 C4 1.383(2) . ?
C3 H3 0.93 . ?
C4 H4 0.93 . ?
C5 C6 1.523(2) . ?
C5 H5A 0.97 . ?
C5 H5B 0.97 . ?
C6 H6A 0.96 . ?
C6 H6B 0.96 . ?
C6 H6C 0.96 . ?
O1 H7 0.855(17) . ?
O1 H8 0.823(16) . ?
