#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/06/7100648.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_7100648
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            'C25 H7 F24 Mn2 N4 O8 S2'
_chemical_formula_weight         1121.35
_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                96.563(10)
_cell_angle_beta                 91.913(10)
_cell_angle_gamma                110.860(9)
_cell_formula_units_Z            2
_cell_length_a                   8.9148(14)
_cell_length_b                   12.209(2)
_cell_length_c                   18.562(3)
_cell_measurement_temperature    100(2)
_cell_volume                     1869.5(5)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.992
_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               7100648
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.22933(10) 0.83711(8) 0.38654(5) 0.0397(3) Uani 1 1 d . . .
N50 N 0.395(2) 0.8513(13) 0.4931(9) 0.0348(16) Uiso 0.50 1 d P A -1
S51 S 0.3829(5) 0.7409(4) 0.5400(2) 0.0524(10) Uiso 0.50 1 d P A -1
S52 S 0.5701(5) 0.8474(3) 0.6149(2) 0.0495(9) Uiso 0.50 1 d P A -1
N53 N 0.602(2) 0.9690(11) 0.5793(11) 0.0360(15) Uiso 0.50 1 d P . -1
C54 C 0.502(2) 0.9460(14) 0.5219(10) 0.0316(19) Uiso 0.50 1 d P A -1
C55 C 0.512(2) 1.0489(10) 0.4862(9) 0.0316(19) Uiso 0.50 1 d PG A -1
N56 N 0.6248(17) 1.1608(12) 0.5111(7) 0.0348(16) Uiso 0.50 1 d PG . -1
C57 C 0.6282(13) 1.2570(9) 0.4768(6) 0.0524(10) Uiso 0.50 1 d PG A -1
H57A H 0.7050 1.3335 0.4938 0.063 Uiso 0.50 1 calc PR A -1
C58 C 0.5193(12) 1.2413(8) 0.4176(5) 0.050(4) Uiso 0.50 1 d PG A -1
H58A H 0.5217 1.3071 0.3942 0.060 Uiso 0.50 1 calc PR A -1
C59 C 0.4070(14) 1.1295(10) 0.3928(6) 0.0495(9) Uiso 0.50 1 d PG A -1
H59A H 0.3326 1.1187 0.3524 0.059 Uiso 0.50 1 calc PR A -1
N60 N 0.404(2) 1.0333(8) 0.4271(9) 0.0360(15) Uiso 0.50 1 d PG A -1
O11 O 0.0451(5) 0.7222(3) 0.4417(2) 0.0425(12) Uani 1 1 d . A .
C12 C -0.0900(8) 0.7246(6) 0.4560(3) 0.0389(18) Uani 1 1 d . . .
C13 C -0.1627(7) 0.7996(5) 0.4325(3) 0.0379(17) Uani 1 1 d . A .
H13A H -0.2705 0.7873 0.4432 0.045 Uiso 1 1 calc R . .
C14 C -0.0836(8) 0.8906(6) 0.3943(3) 0.0381(17) Uani 1 1 d . . .
O15 O 0.0565(5) 0.9173(3) 0.3729(2) 0.0398(11) Uani 1 1 d . A .
C16 C -0.1796(9) 0.6330(7) 0.5026(5) 0.058(2) Uani 1 1 d . A .
C17 C -0.1655(8) 0.9739(7) 0.3732(4) 0.0449(19) Uani 1 1 d . A .
F11 F -0.2204(7) 0.5247(5) 0.4650(3) 0.137(2) Uani 1 1 d . . .
F12 F -0.1007(5) 0.6313(5) 0.5581(3) 0.162(3) Uani 1 1 d . . .
F13 F -0.3217(5) 0.6293(4) 0.5167(2) 0.0949(17) Uani 1 1 d . . .
F14 F -0.0945(5) 1.0817(4) 0.4090(2) 0.0837(15) Uani 1 1 d . . .
F15 F -0.1652(4) 0.9827(3) 0.3029(2) 0.0639(12) Uani 1 1 d . . .
F16 F -0.3212(4) 0.9379(3) 0.38815(19) 0.0612(11) Uani 1 1 d . . .
O31 O 0.2894(5) 0.6857(4) 0.3528(2) 0.0475(13) Uani 1 1 d . A .
C32 C 0.3777(7) 0.6708(6) 0.3061(4) 0.0383(18) Uani 1 1 d . . .
C33 C 0.4450(7) 0.7453(6) 0.2534(3) 0.0382(17) Uani 1 1 d . A .
H33A H 0.5160 0.7268 0.2213 0.046 Uiso 1 1 calc R . .
C34 C 0.4079(7) 0.8450(6) 0.2484(3) 0.0372(18) Uani 1 1 d . . .
O35 O 0.3195(5) 0.8853(4) 0.2857(2) 0.0420(12) Uani 1 1 d . A .
C36 C 0.4210(9) 0.5611(7) 0.3079(4) 0.049(2) Uani 1 1 d . A .
C37 C 0.4856(8) 0.9237(7) 0.1909(4) 0.0432(18) Uani 1 1 d . A .
F31 F 0.4961(5) 0.5652(3) 0.3723(2) 0.0710(13) Uani 1 1 d . . .
F32 F 0.5139(5) 0.5446(3) 0.2568(2) 0.0702(12) Uani 1 1 d . . .
F33 F 0.2891(4) 0.4639(3) 0.30091(19) 0.0569(11) Uani 1 1 d . . .
F34 F 0.5942(4) 0.8916(4) 0.1555(2) 0.0659(12) Uani 1 1 d . . .
F35 F 0.5581(4) 1.0372(4) 0.21954(19) 0.0620(12) Uani 1 1 d . . .
F36 F 0.3735(4) 0.9215(3) 0.13954(18) 0.0502(10) Uani 1 1 d . . .
Mn2 Mn 0.81646(11) 0.21294(8) 0.03963(5) 0.0380(3) Uani 1 1 d . . .
N61 N 0.7109(18) 0.0144(11) 0.0186(11) 0.0360(14) Uiso 0.50 1 d P B -1
S62 S 0.8021(4) -0.0821(3) 0.0178(3) 0.0440(9) Uiso 0.50 1 d P B -1
S63 S 0.5942(4) -0.2275(3) -0.0156(2) 0.0457(9) Uiso 0.50 1 d P B -1
N64 N 0.4777(14) -0.1491(12) -0.0158(8) 0.0320(16) Uiso 0.50 1 d P . -1
C65 C 0.5572(16) -0.0410(14) 0.0025(10) 0.0259(19) Uiso 0.50 1 d P B -1
C66 C 0.4676(15) 0.0390(10) 0.0038(9) 0.0259(19) Uiso 0.50 1 d PG B -1
N67 N 0.3031(15) -0.0052(8) -0.0160(10) 0.0360(14) Uiso 0.50 1 d PG . -1
C68 C 0.2189(10) 0.0713(10) -0.0150(8) 0.0440(9) Uiso 0.50 1 d PG B -1
H68A H 0.1064 0.0411 -0.0285 0.053 Uiso 0.50 1 calc PR B -1
C69 C 0.2991(10) 0.1919(9) 0.0059(5) 0.044(4) Uiso 0.50 1 d PG B -1
H69A H 0.2415 0.2442 0.0066 0.052 Uiso 0.50 1 calc PR B -1
C70 C 0.4636(10) 0.2361(8) 0.0257(6) 0.0457(9) Uiso 0.50 1 d PG B -1
H70A H 0.5185 0.3186 0.0400 0.055 Uiso 0.50 1 calc PR B -1
N71 N 0.5479(10) 0.1597(11) 0.0246(7) 0.0320(16) Uiso 0.50 1 d PG B -1
O21 O 1.0029(4) 0.1840(3) 0.1015(2) 0.0416(12) Uani 1 1 d . B .
C22 C 1.0367(7) 0.2039(6) 0.1696(4) 0.0420(19) Uani 1 1 d . . .
C23 C 0.9653(7) 0.2541(5) 0.2218(3) 0.0385(18) Uani 1 1 d . B .
H23A H 0.9974 0.2586 0.2717 0.046 Uiso 1 1 calc R . .
C24 C 0.8471(7) 0.2985(5) 0.2032(4) 0.0368(17) Uani 1 1 d . . .
O25 O 0.7833(5) 0.2931(4) 0.1420(2) 0.0442(12) Uani 1 1 d . B .
C26 C 1.1826(9) 0.1749(8) 0.1940(4) 0.053(2) Uani 1 1 d . B .
C27 C 0.7903(8) 0.3666(7) 0.2644(4) 0.0454(19) Uani 1 1 d . B .
F21 F 1.1857(5) 0.1598(4) 0.2637(2) 0.0938(16) Uani 1 1 d . . .
F22 F 1.3184(4) 0.2641(4) 0.1854(2) 0.0693(13) Uani 1 1 d . . .
F23 F 1.1890(4) 0.0789(4) 0.1549(2) 0.0649(12) Uani 1 1 d . . .
F24 F 0.8393(5) 0.4802(4) 0.2576(2) 0.0910(15) Uani 1 1 d . . .
F25 F 0.6323(4) 0.3287(3) 0.26380(19) 0.0654(12) Uani 1 1 d . . .
F26 F 0.8440(4) 0.3599(4) 0.3311(2) 0.0797(14) Uani 1 1 d . . .
O41 O 0.9590(4) 0.2087(3) -0.0529(2) 0.0399(11) Uani 1 1 d . B .
C42 C 0.9804(7) 0.2679(6) -0.1053(3) 0.0362(17) Uani 1 1 d . . .
C43 C 0.9175(7) 0.3546(6) -0.1166(3) 0.0385(17) Uani 1 1 d . B .
H43A H 0.9352 0.3884 -0.1606 0.046 Uiso 1 1 calc R . .
C44 C 0.8311(7) 0.3929(5) -0.0665(4) 0.0359(17) Uani 1 1 d . . .
O45 O 0.7973(4) 0.3611(3) -0.0050(2) 0.0429(12) Uani 1 1 d . B .
C46 C 1.0880(8) 0.2400(7) -0.1604(4) 0.0439(19) Uani 1 1 d . B .
C47 C 0.7632(8) 0.4867(6) -0.0835(4) 0.0399(17) Uani 1 1 d . B .
F41 F 1.0704(5) 0.1275(4) -0.1705(2) 0.0742(13) Uani 1 1 d . . .
F42 F 1.2424(4) 0.3007(4) -0.13772(19) 0.0674(12) Uani 1 1 d . . .
F43 F 1.0659(4) 0.2692(3) -0.22618(19) 0.0629(12) Uani 1 1 d . . .
F44 F 0.8096(4) 0.5801(3) -0.0322(2) 0.0644(12) Uani 1 1 d . . .
F45 F 0.8060(4) 0.5276(3) -0.1470(2) 0.0557(11) Uani 1 1 d . . .
F46 F 0.6026(4) 0.4424(3) -0.08814(19) 0.0555(11) Uani 1 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 O15 2.121(4) . ?
Mn1 O11 2.125(4) . ?
Mn1 O35 2.125(4) . ?
Mn1 O31 2.135(5) . ?
Mn1 N56 2.26(3) 2_676 ?
Mn1 N53 2.308(13) 2_676 ?
Mn1 N60 2.361(9) . ?
Mn1 N50 2.380(12) . ?
N50 C54 1.255(13) . ?
N50 S51 1.661(11) . ?
S51 S52 2.073(5) . ?
S52 N53 1.632(11) . ?
N53 C54 1.300(12) . ?
N53 Mn1 2.308(12) 2_676 ?
C54 C55 1.462(10) . ?
C55 N56 1.3900 . ?
C55 N60 1.3900 . ?
N56 C57 1.3900 . ?
N56 Mn1 2.259(8) 2_676 ?
C57 C58 1.3900 . ?
C57 H57A 0.9500 . ?
C58 C59 1.3900 . ?
C58 H58A 0.9500 . ?
C59 N60 1.3900 . ?
C59 H59A 0.9500 . ?
O11 C12 1.251(7) . ?
C12 C13 1.394(8) . ?
C12 C16 1.506(8) . ?
C13 C14 1.374(7) . ?
C13 H13A 0.9500 . ?
C14 O15 1.264(6) . ?
C14 C17 1.524(8) . ?
C16 F12 1.234(8) . ?
C16 F13 1.288(7) . ?
C16 F11 1.341(9) . ?
C17 F15 1.323(7) . ?
C17 F14 1.324(7) . ?
C17 F16 1.347(6) . ?
O31 C32 1.232(7) . ?
C32 C33 1.414(8) . ?
C32 C36 1.522(9) . ?
C33 C34 1.382(8) . ?
C33 H33A 0.9500 . ?
C34 O35 1.256(7) . ?
C34 C37 1.534(8) . ?
C36 F32 1.324(7) . ?
C36 F33 1.330(7) . ?
C36 F31 1.339(7) . ?
C37 F34 1.332(7) . ?
C37 F35 1.338(7) . ?
C37 F36 1.349(6) . ?
Mn2 O25 2.115(4) . ?
Mn2 O45 2.131(4) . ?
Mn2 O21 2.142(4) . ?
Mn2 O41 2.177(4) . ?
Mn2 N71 2.245(8) . ?
Mn2 N61 2.247(12) . ?
Mn2 N67 2.36(2) 2_655 ?
Mn2 N64 2.463(11) 2_655 ?
N61 C65 1.300(12) . ?
N61 S62 1.652(12) . ?
S62 S63 2.073(5) . ?
S63 N64 1.645(11) . ?
N64 C65 1.254(12) . ?
N64 Mn2 2.463(11) 2_655 ?
C65 C66 1.464(11) . ?
C66 N67 1.3900 . ?
C66 N71 1.3900 . ?
N67 C68 1.3900 . ?
N67 Mn2 2.356(9) 2_655 ?
C68 C69 1.3900 . ?
C68 H68A 0.9500 . ?
C69 C70 1.3900 . ?
C69 H69A 0.9500 . ?
C70 N71 1.3900 . ?
C70 H70A 0.9500 . ?
O21 C22 1.266(7) . ?
C22 C23 1.379(8) . ?
C22 C26 1.531(9) . ?
C23 C24 1.395(8) . ?
C23 H23A 0.9500 . ?
C24 O25 1.238(6) . ?
C24 C27 1.536(9) . ?
C26 F21 1.328(7) . ?
C26 F23 1.328(8) . ?
C26 F22 1.338(7) . ?
C27 F25 1.315(7) . ?
C27 F24 1.320(7) . ?
C27 F26 1.334(6) . ?
O41 C42 1.257(6) . ?
C42 C43 1.395(8) . ?
C42 C46 1.516(8) . ?
C43 C44 1.372(8) . ?
C43 H43A 0.9500 . ?
C44 O45 1.259(6) . ?
C44 C47 1.530(8) . ?
C46 F41 1.316(7) . ?
C46 F42 1.336(6) . ?
C46 F43 1.338(6) . ?
C47 F44 1.328(7) . ?
C47 F46 1.335(6) . ?
C47 F45 1.347(6) . ?
