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#$Date: 2025-08-23 01:36:08 +0200 (Sat 23 de Aug de 2025) $
#$Revision: 301880 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/03/8100359.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_8100359
loop_
_publ_author_name
'Zhao, Ming-Gen'
'Shi, Jing-Min'
'Wu, Chang-Ju'
_publ_section_title
;
Crystal structure of dithiocyanatotetra(dimethylformamide)manganese
(II), Mn(NCS)₂[OCHN(CH₃)₂]₄
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              157
_journal_page_last               158
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     'Mn(NCS)2 (OCH(CH3)2)4'
_chemical_formula_sum            'C14 H28 Mn N6 O4 S2'
_chemical_formula_weight         463.48
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                82.12(3)
_cell_angle_beta                 68.90(3)
_cell_angle_gamma                67.61(2)
_cell_formula_units_Z            1
_cell_length_a                   7.273(16)
_cell_length_b                   9.55(2)
_cell_length_c                   9.68(2)
_cell_measurement_temperature    298(2)
_cell_volume                     580(2)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.327
_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_original_formula_sum        'C14 H28 Mn1 N6 O4 S2'
_cod_database_code               8100359
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_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 0.5000 0.5000 0.0441(3) Uani 1 1 h d S . .
N1 N 0.3564(6) 0.3512(5) 0.6646(5) 0.0645(11) Uani 1 2 i d . . .
N2 N 0.4228(5) 0.3555(4) 0.1221(4) 0.0482(8) Uani 1 2 i d . . .
N3 N -0.1131(5) 0.8655(4) 0.6126(4) 0.0489(8) Uani 1 2 i d . . .
O1 O 0.3790(5) 0.4549(4) 0.3363(3) 0.0601(8) Uani 1 2 i d . . .
O2 O 0.2124(4) 0.6965(3) 0.5844(4) 0.0579(8) Uani 1 2 i d . . .
S1 S 0.1779(2) 0.15333(15) 0.85744(15) 0.0655(4) Uani 1 2 i d . . .
C1 C 0.2827(6) 0.2706(5) 0.7433(5) 0.0492(10) Uani 1 2 i d . . .
C2 C 0.4878(7) 0.3698(5) 0.2272(5) 0.0501(10) Uani 1 2 i d . . .
H2 H 0.6266 0.3115 0.2198 0.060 Uiso 1 2 i calc R . .
C3 C 0.5596(8) 0.2524(6) -0.0016(6) 0.0621(12) Uani 1 2 i d . . .
H3A H 0.4832 0.2579 -0.0662 0.093 Uiso 1 2 i calc R . .
H3B H 0.6056 0.1508 0.0349 0.093 Uiso 1 2 i calc R . .
H3C H 0.6801 0.2803 -0.0552 0.093 Uiso 1 2 i calc R . .
C4 C 0.2074(7) 0.4412(6) 0.1244(6) 0.0601(12) Uani 1 2 i d . . .
H4A H 0.1892 0.4156 0.0389 0.090 Uiso 1 2 i calc R . .
H4B H 0.1815 0.5477 0.1234 0.090 Uiso 1 2 i calc R . .
H4C H 0.1098 0.4166 0.2124 0.090 Uiso 1 2 i calc R . .
C5 C 0.0538(6) 0.7444(5) 0.5508(5) 0.0477(9) Uani 1 2 i d . . .
H5 H 0.0488 0.6935 0.4777 0.057 Uiso 1 2 i calc R . .
C6 C -0.2946(8) 0.9192(6) 0.5630(6) 0.0706(14) Uani 1 2 i d . . .
H6A H -0.3999 1.0071 0.6191 0.106 Uiso 1 2 i calc R . .
H6B H -0.3523 0.8409 0.5772 0.106 Uiso 1 2 i calc R . .
H6C H -0.2517 0.9450 0.4599 0.106 Uiso 1 2 i calc R . .
C7 C -0.1170(8) 0.9480(6) 0.7291(5) 0.0636(12) Uani 1 2 i d . . .
H7A H -0.2489 1.0315 0.7603 0.095 Uiso 1 2 i calc R . .
H7B H -0.0030 0.9855 0.6927 0.095 Uiso 1 2 i calc R . .
H7C H -0.1017 0.8817 0.8115 0.095 Uiso 1 2 i calc R . .
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 2.182(4) 2_666 ?
Mn1 O2 2.182(4) . ?
Mn1 O1 2.225(5) . ?
Mn1 O1 2.225(5) 2_666 ?
Mn1 N1 2.227(5) 2_666 ?
Mn1 N1 2.227(5) . ?
N1 C1 1.148(6) . ?
N2 C2 1.308(6) . ?
N2 C3 1.454(6) . ?
N2 C4 1.459(6) . ?
N3 C5 1.329(6) . ?
N3 C7 1.447(6) . ?
N3 C6 1.453(6) . ?
O1 C2 1.243(6) . ?
O2 C5 1.213(5) . ?
S1 C1 1.661(6) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139206086
