#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:33:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180108 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/06/7100649.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_7100649
loop_
_publ_author_name
'Kathryn Preuss'
'Michael C. Jennings'
'Jian Wu.'
_publ_section_title
;
Synthesis and Magnetic Properties of a
4-(2'-Pyrimidyl)-1,2,3,5-Dithiadiazolyl Dimanganese Complex
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b512312g
_journal_year                    2006
_chemical_formula_sum            'C5 H3 N4 S2'
_chemical_formula_weight         183.23
_chemical_name_common            4-(2'-pyrimidyl)-1,2,3,5-dithiadiazolyl
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 116.994(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1561(4)
_cell_length_b                   10.6746(5)
_cell_length_c                   10.1407(7)
_cell_measurement_temperature    100(2)
_cell_volume                     690.24(7)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.763
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 21/c'
_cod_database_code               7100649
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C11A C 0.263(4) -0.0511(14) 0.5994(18) 0.021(2) Uani 0.50 1 d PU A 1
N12A N 0.2473(8) -0.1745(5) 0.5648(6) 0.0254(11) Uani 0.50 1 d PU A 1
S13A S 0.2855(2) -0.26605(11) 0.70353(16) 0.0317(3) Uani 0.50 1 d PU A 1
S14A S 0.3400(3) -0.11825(18) 0.85222(19) 0.0315(4) Uani 0.50 1 d PU A 1
N15A N 0.295(5) -0.0102(15) 0.7289(18) 0.0215(18) Uani 0.50 1 d PU A 1
C21A C 0.230(5) 0.0390(15) 0.4792(17) 0.020(2) Uani 0.50 1 d PDU A 1
N22A N 0.2387(16) -0.0076(11) 0.3587(10) 0.0290(19) Uani 0.50 1 d PDU A 1
C23A C 0.2146(9) 0.0739(6) 0.2525(7) 0.0376(12) Uani 0.50 1 d PDU A 1
H23A H 0.2236 0.0449 0.1670 0.045 Uiso 0.50 1 calc PR A 1
C24A C 0.1764(7) 0.2019(5) 0.2639(6) 0.0372(11) Uani 0.50 1 d PDU A 1
H24A H 0.1585 0.2604 0.1885 0.045 Uiso 0.50 1 calc PR A 1
C25A C 0.1667(16) 0.2370(8) 0.3918(9) 0.0332(18) Uani 0.50 1 d PDU A 1
H25A H 0.1447 0.3230 0.4047 0.040 Uiso 0.50 1 calc PR A 1
N26A N 0.186(2) 0.1578(14) 0.4969(19) 0.026(2) Uani 0.50 1 d PDU A 1
C21B C 0.227(5) 0.0505(15) 0.454(2) 0.022(2) Uani 0.50 1 d PU B 2
N22B N 0.1866(17) 0.0123(10) 0.3215(10) 0.0281(17) Uani 0.50 1 d PU B 2
S23B S 0.1294(2) 0.12591(16) 0.20236(15) 0.0362(3) Uani 0.50 1 d PU B 2
S24B S 0.1691(5) 0.2687(2) 0.3534(3) 0.0368(5) Uani 0.50 1 d PU B 2
N25B N 0.229(2) 0.1720(14) 0.4917(18) 0.025(2) Uani 0.50 1 d PU B 2
C11B C 0.276(4) -0.0424(14) 0.5744(18) 0.021(2) Uani 0.50 1 d PDU B 2
N12B N 0.3141(8) -0.1591(6) 0.5486(7) 0.0290(12) Uani 0.50 1 d PDU B 2
C13B C 0.3521(7) -0.2402(5) 0.6562(6) 0.0347(11) Uani 0.50 1 d PDU B 2
H13A H 0.3826 -0.3244 0.6424 0.042 Uiso 0.50 1 calc PR B 2
C14B C 0.3499(7) -0.2087(4) 0.7899(5) 0.0309(10) Uani 0.50 1 d PDU B 2
H14A H 0.3699 -0.2685 0.8646 0.037 Uiso 0.50 1 calc PR B 2
C15B C 0.3153(12) -0.0808(7) 0.8034(8) 0.0349(18) Uani 0.50 1 d PDU B 2
H15B H 0.3106 -0.0535 0.8910 0.042 Uiso 0.50 1 calc PR B 2
N16B N 0.289(5) 0.0039(17) 0.7007(19) 0.029(2) Uani 0.50 1 d PDU B 2
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
C11A N15A 1.302(15) . ?
C11A N12A 1.355(16) . ?
C11A C21A 1.485(14) . ?
N12A S13A 1.631(5) . ?
S13A S14A 2.093(3) . ?
S14A N15A 1.622(12) . ?
C21A N26A 1.337(16) . ?
C21A N22A 1.347(14) . ?
N22A C23A 1.334(10) . ?
C23A C24A 1.408(7) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.382(9) . ?
C24A H24A 0.9500 . ?
C25A N26A 1.316(14) . ?
C25A H25A 0.9500 . ?
C21B N22B 1.310(16) . ?
C21B N25B 1.348(18) . ?
C21B C11B 1.483(14) . ?
N22B S23B 1.627(9) . ?
S23B S24B 2.086(3) . ?
S24B N25B 1.634(14) . ?
C11B N12B 1.327(14) . ?
C11B N16B 1.337(14) . ?
N12B C13B 1.322(7) . ?
C13B C14B 1.405(6) . ?
C13B H13A 0.9500 . ?
C14B C15B 1.405(8) . ?
C14B H14A 0.9500 . ?
C15B N16B 1.326(12) . ?
C15B H15B 0.9500 . ?
