#------------------------------------------------------------------------------
#$Date: 2022-09-15 02:04:42 +0200 (Thu 15 de Sep de 2022) $
#$Revision: 277859 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/04/4300421.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_4300421
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051258z
_journal_year                    2006
_chemical_formula_moiety         'C8 H6 Cl2 Mn N10'
_chemical_formula_sum            'C8 H6 Cl2 Mn N10'
_chemical_formula_weight         368.07
_chemical_name_common            '[Mn(N3)2(chloro-pyrazine)2]n'
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.600(2)
_cell_length_b                   13.440(4)
_cell_length_c                   24.083(7)
_cell_measurement_temperature    99(2)
_cell_volume                     2783.6(13)
_diffrn_ambient_temperature      99(2)
_exptl_crystal_density_diffrn    1.757
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               4300421
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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 0.10468(8) 0.89260(5) 0.49252(3) 0.0154(2) Uani 1 d . .
N11 N -0.1357(4) 0.9507(3) 0.4818(2) 0.0172(10) Uani 1 d . .
N12 N -0.2395(5) 0.9234(3) 0.4510(2) 0.0207(10) Uani 1 d . .
N13 N -0.3387(5) 0.8985(4) 0.4224(2) 0.0313(11) Uani 1 d . .
N21 N 0.0445(5) 0.7435(3) 0.4607(2) 0.0228(10) Uani 1 d . .
N22 N -0.0542(5) 0.6891(3) 0.4766(2) 0.0178(10) Uani 1 d . .
N23 N -0.1479(5) 0.6316(3) 0.4919(2) 0.0225(10) Uani 1 d . .
N1 N 0.0444(5) 0.8372(3) 0.5807(2) 0.0167(10) Uani 1 d . .
C1 C 0.1513(6) 0.8178(4) 0.6195(2) 0.0192(12) Uani 1 d . .
H1 H 0.2541 0.8364 0.6135 0.023 Uiso 1 calc R .
C2 C 0.1117(6) 0.7708(4) 0.6685(2) 0.0202(12) Uani 1 d . .
N2 N -0.0330(5) 0.7459(3) 0.6816(2) 0.0221(10) Uani 1 d . .
C3 C -0.1398(6) 0.7666(4) 0.6428(2) 0.0218(12) Uani 1 d . .
H3 H -0.2432 0.7508 0.6498 0.026 Uiso 1 calc R .
C4 C -0.1020(6) 0.8106(4) 0.5928(2) 0.0180(11) Uani 1 d . .
H4 H -0.1800 0.8221 0.5668 0.022 Uiso 1 calc R .
Cl1 Cl 0.2552(2) 0.74382(11) 0.71661(5) 0.0283(3) Uani 1 d . .
N3 N 0.1643(5) 0.9338(3) 0.4026(2) 0.0181(10) Uani 1 d . .
C5 C 0.2985(6) 0.9781(4) 0.3893(2) 0.0192(12) Uani 1 d . .
H5 H 0.3733 0.9890 0.4164 0.023 Uiso 1 calc R .
C6 C 0.3263(6) 1.0076(4) 0.3351(2) 0.0226(12) Uani 1 d . .
N4 N 0.2283(5) 0.9929(3) 0.2940(2) 0.0274(11) Uani 1 d . .
C7 C 0.0944(7) 0.9483(4) 0.3076(2) 0.0305(14) Uani 1 d . .
H7 H 0.0213 0.9361 0.2799 0.037 Uiso 1 calc R .
C8 C 0.0617(6) 0.9199(4) 0.3613(2) 0.0225(12) Uani 1 d . .
H8 H -0.0336 0.8904 0.3692 0.027 Uiso 1 calc R .
Cl2 Cl 0.4971(2) 1.06909(12) 0.31913(6) 0.0383(4) Uani 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
Mn1 N23 2.185(4) 4_566 yes
Mn1 N21 2.207(4) . yes
Mn1 N11 2.211(4) 5_576 yes
Mn1 N11 2.225(4) . yes
Mn1 N3 2.293(4) . yes
Mn1 N1 2.309(4) . yes
N11 N12 1.216(6) . yes
N11 Mn1 2.211(4) 5_576 ?
N12 N13 1.147(6) . yes
N21 N22 1.184(6) . yes
N22 N23 1.176(6) . yes
N23 Mn1 2.185(4) 4_466 ?
N1 C1 1.337(6) . ?
N1 C4 1.341(6) . ?
C1 C2 1.381(7) . ?
C1 H1 0.93 . ?
C2 N2 1.327(6) . ?
C2 Cl1 1.731(5) . ?
N2 C3 1.340(6) . ?
C3 C4 1.380(7) . ?
C3 H3 0.93 . ?
C4 H4 0.93 . ?
N3 C5 1.338(6) . ?
N3 C8 1.342(6) . ?
C5 C6 1.383(7) . ?
C5 H5 0.93 . ?
C6 N4 1.317(7) . ?
C6 Cl2 1.729(5) . ?
N4 C7 1.338(7) . ?
C7 C8 1.379(7) . ?
C7 H7 0.93 . ?
C8 H8 0.93 . ?
