#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2013000.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_2013000
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m521
_journal_page_last  m522
_publ_section_title
;
trans-Bis(isothiocyanato-\kN)bis(methanol-\kO)bis[2,4,6-tri(4-pyridyl)-
1,3,5-triazine-\kN^4^]manganese(II)
;
loop_
_publ_author_name
  'Kim, Jinkwon'
  'Han, Sujin'
_chemical_formula_moiety  'C40 H32 Mn N14 O2 S2'
_chemical_formula_sum  'C40 H32 Mn N14 O2 S2'
_chemical_formula_iupac  '[Mn (NCS)2 (C18 H12 N6)2 (CH4 O)2]'
_chemical_formula_weight  859.86
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  8.871(2)
_cell_length_b  8.875(2)
_cell_length_c  14.161(4)
_cell_angle_alpha  106.54(2)
_cell_angle_beta  100.60(2)
_cell_angle_gamma  100.93(3)
_cell_volume  1015.3(4)
_cell_formula_units_Z  1
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.406
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Mn 0.0000 0.5000 0.5000 0.0432(2) Uani d S 1 . . Mn
  S1 0.47224(15) 0.94996(17) 0.64967(12) 0.1000(5) Uani d . 1 . . S
  O1 0.1548(3) 0.3334(3) 0.50854(18) 0.0533(6) Uani d . 1 . . O
  N1 0.0756(3) 0.5107(3) 0.3506(2) 0.0449(7) Uani d . 1 . . N
  N2 -0.0462(4) -0.0343(4) -0.3631(2) 0.0521(8) Uani d . 1 . . N
  N3 0.7438(4) 0.9846(4) -0.0133(3) 0.0675(10) Uani d . 1 . . N
  N4 0.1260(3) 0.3744(3) -0.00988(19) 0.0387(6) Uani d . 1 . . N
  N5 0.2930(3) 0.4871(3) -0.0984(2) 0.0394(6) Uani d . 1 . . N
  N6 0.3276(3) 0.6188(3) 0.0776(2) 0.0393(6) Uani d . 1 . . N
  N7 0.1939(4) 0.7064(4) 0.5872(2) 0.0578(9) Uani d . 1 . . N
  C1 0.2076(4) 0.4987(4) 0.0733(2) 0.0363(7) Uani d . 1 . . C
  C2 0.1639(4) 0.5025(4) 0.1700(2) 0.0370(7) Uani d . 1 . . C
  C3 0.2435(4) 0.6251(4) 0.2606(2) 0.0469(9) Uani d . 1 . . C
  H3 0.3276 0.7073 0.2624 0.056 Uiso calc R 1 . . H
  C4 0.1969(4) 0.6243(4) 0.3480(3) 0.0502(9) Uani d . 1 . . C
  H4 0.2526 0.7069 0.4085 0.060 Uiso calc R 1 . . H
  C5 0.0011(4) 0.3934(4) 0.2626(3) 0.0478(9) Uani d . 1 . . C
  H5 -0.0825 0.3125 0.2628 0.057 Uiso calc R 1 . . H
  C6 0.0389(4) 0.3835(4) 0.1717(2) 0.0447(8) Uani d . 1 . . C
  H6 -0.0180 0.2987 0.1125 0.054 Uiso calc R 1 . . H
  C7 0.1752(4) 0.3728(4) -0.0934(2) 0.0367(7) Uani d . 1 . . C
  C8 0.0955(4) 0.2325(4) -0.1874(2) 0.0372(7) Uani d . 1 . . C
  C9 -0.0346(4) 0.1154(4) -0.1909(3) 0.0475(9) Uani d . 1 . . C
  H9 -0.0767 0.1241 -0.1347 0.057 Uiso calc R 1 . . H
  C10 -0.1004(5) -0.0139(5) -0.2793(3) 0.0555(10) Uani d . 1 . . C
  H10 -0.1879 -0.0922 -0.2811 0.067 Uiso calc R 1 . . H
  C11 0.0791(5) 0.0787(4) -0.3582(3) 0.0535(10) Uani d . 1 . . C
  H11 0.1203 0.0662 -0.4149 0.064 Uiso calc R 1 . . H
  C12 0.1514(4) 0.2139(4) -0.2733(3) 0.0497(9) Uani d . 1 . . C
  H12 0.2371 0.2919 -0.2741 0.060 Uiso calc R 1 . . H
  C13 0.3636(4) 0.6082(4) -0.0108(2) 0.0360(7) Uani d . 1 . . C
  C14 0.4958(4) 0.7385(4) -0.0122(3) 0.0406(8) Uani d . 1 . . C
  C15 0.5396(5) 0.7360(5) -0.1013(3) 0.0547(10) Uani d . 1 . . C
  H15 0.4874 0.6531 -0.1623 0.066 Uiso calc R 1 . . H
  C16 0.6650(5) 0.8621(6) -0.0966(4) 0.0684(12) Uani d . 1 . . C
  H16 0.6950 0.8596 -0.1565 0.082 Uiso calc R 1 . . H
  C17 0.6980(5) 0.9843(5) 0.0704(4) 0.0600(11) Uani d . 1 . . C
  H17 0.7511 1.0698 0.1300 0.072 Uiso calc R 1 . . H
  C18 0.5770(4) 0.8658(4) 0.0755(3) 0.0465(8) Uani d . 1 . . C
  H18 0.5508 0.8718 0.1369 0.056 Uiso calc R 1 . . H
  C19 0.3104(4) 0.8081(4) 0.6145(3) 0.0489(9) Uani d . 1 . . C
  C20 0.3237(5) 0.3697(6) 0.5338(4) 0.0860(15) Uani d . 1 . . C
  H20A 0.3565 0.2719 0.5312 0.129 Uiso calc R 1 . . H
  H20B 0.3655 0.4472 0.6012 0.129 Uiso calc R 1 . . H
  H20C 0.3627 0.4144 0.4861 0.129 Uiso calc R 1 . . H
  HO1 0.1106 0.2263 0.4600 0.070 Uiso d . 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Mn 0.0467(4) 0.0380(4) 0.0323(4) -0.0092(3) 0.0170(3) 0.0012(3)
  S1 0.0584(7) 0.0829(9) 0.1141(11) -0.0299(7) 0.0238(7) -0.0047(8)
  O1 0.0539(15) 0.0430(14) 0.0493(14) -0.0024(11) 0.0150(12) 0.0031(11)
  N1 0.0499(17) 0.0417(15) 0.0356(15) -0.0031(13) 0.0169(13) 0.0070(12)
  N2 0.062(2) 0.0448(17) 0.0392(16) 0.0033(15) 0.0156(14) 0.0031(13)
  N3 0.056(2) 0.056(2) 0.100(3) 0.0045(17) 0.031(2) 0.038(2)
  N4 0.0396(15) 0.0407(15) 0.0323(14) 0.0026(12) 0.0143(12) 0.0086(12)
  N5 0.0392(15) 0.0401(15) 0.0392(15) 0.0049(12) 0.0163(12) 0.0132(12)
  N6 0.0403(15) 0.0364(14) 0.0381(15) 0.0009(12) 0.0159(12) 0.0100(12)
  N7 0.061(2) 0.0466(18) 0.0457(18) -0.0127(16) 0.0201(15) -0.0017(14)
  C1 0.0357(17) 0.0384(17) 0.0350(17) 0.0079(14) 0.0130(13) 0.0109(14)
  C2 0.0389(17) 0.0358(17) 0.0355(17) 0.0048(14) 0.0166(14) 0.0092(13)
  C3 0.047(2) 0.0432(19) 0.0399(19) -0.0082(15) 0.0160(15) 0.0076(15)
  C4 0.056(2) 0.047(2) 0.0348(18) -0.0079(17) 0.0161(16) 0.0051(15)
  C5 0.050(2) 0.0443(19) 0.0388(18) -0.0087(16) 0.0218(16) 0.0056(15)
  C6 0.049(2) 0.0403(18) 0.0334(17) -0.0049(15) 0.0136(15) 0.0040(14)
  C7 0.0347(16) 0.0369(17) 0.0377(17) 0.0066(13) 0.0140(14) 0.0096(14)
  C8 0.0407(18) 0.0374(17) 0.0310(16) 0.0057(14) 0.0094(14) 0.0099(13)
  C9 0.047(2) 0.048(2) 0.0419(19) 0.0020(16) 0.0203(16) 0.0064(16)
  C10 0.050(2) 0.051(2) 0.051(2) -0.0069(17) 0.0184(17) 0.0037(17)
  C11 0.065(2) 0.054(2) 0.0323(18) -0.0005(19) 0.0197(17) 0.0068(16)
  C12 0.055(2) 0.047(2) 0.0406(19) -0.0025(17) 0.0181(16) 0.0112(16)
  C13 0.0351(16) 0.0377(17) 0.0367(17) 0.0070(13) 0.0134(13) 0.0136(14)
  C14 0.0388(18) 0.0378(17) 0.051(2) 0.0079(14) 0.0188(15) 0.0195(15)
  C15 0.060(2) 0.050(2) 0.059(2) 0.0075(18) 0.0312(19) 0.0209(18)
  C16 0.074(3) 0.069(3) 0.084(3) 0.016(2) 0.049(3) 0.041(3)
  C17 0.048(2) 0.043(2) 0.081(3) -0.0017(17) 0.009(2) 0.023(2)
  C18 0.0418(19) 0.0435(19) 0.053(2) 0.0026(15) 0.0125(16) 0.0187(16)
  C19 0.051(2) 0.048(2) 0.0358(18) -0.0002(18) 0.0157(16) 0.0008(15)
  C20 0.057(3) 0.072(3) 0.109(4) -0.002(2) 0.018(3) 0.013(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Mn N7 . 2.139(3) yes
  Mn N7 2_566 2.139(3) ?
  Mn O1 2_566 2.213(3) ?
  Mn O1 . 2.213(3) yes
  Mn N1 2_566 2.355(3) ?
  Mn N1 . 2.355(3) yes
  S1 C19 . 1.609(4) yes
  O1 C20 . 1.425(5) yes
  O1 HO1 . 0.9578 ?
  N1 C5 . 1.331(4) ?
  N1 C4 . 1.342(4) ?
  N2 C11 . 1.325(5) ?
  N2 C10 . 1.338(5) ?
  N3 C16 . 1.320(6) ?
  N3 C17 . 1.321(5) ?
  N4 C1 . 1.331(4) ?
  N4 C7 . 1.332(4) ?
  N5 C13 . 1.337(4) ?
  N5 C7 . 1.339(4) ?
  N6 C13 . 1.330(4) ?
  N6 C1 . 1.335(4) ?
  N7 C19 . 1.155(4) yes
  C1 C2 . 1.484(4) ?
  C2 C3 . 1.381(4) ?
  C2 C6 . 1.388(4) ?
  C3 C4 . 1.377(5) ?
  C3 H3 . 0.9300 ?
  C4 H4 . 0.9300 ?
  C5 C6 . 1.372(4) ?
  C5 H5 . 0.9300 ?
  C6 H6 . 0.9300 ?
  C7 C8 . 1.482(4) ?
  C8 C12 . 1.375(5) ?
  C8 C9 . 1.382(4) ?
  C9 C10 . 1.373(5) ?
  C9 H9 . 0.9300 ?
  C10 H10 . 0.9300 ?
  C11 C12 . 1.378(5) ?
  C11 H11 . 0.9300 ?
  C12 H12 . 0.9300 ?
  C13 C14 . 1.490(4) ?
  C14 C18 . 1.379(5) ?
  C14 C15 . 1.383(5) ?
  C15 C16 . 1.398(5) ?
  C15 H15 . 0.9300 ?
  C16 H16 . 0.9300 ?
  C17 C18 . 1.381(5) ?
  C17 H17 . 0.9300 ?
  C18 H18 . 0.9300 ?
  C20 H20A . 0.9600 ?
  C20 H20B . 0.9600 ?
  C20 H20C . 0.9600 ?
_cod_database_code 2013000