#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202375.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_2202375
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m980
_journal_page_last  m981
_publ_section_title
;
catena-Poly[[dithiocyanatomanganese(II)]-di-\m-4,4'-methylenebis(3,5-
dimethylpyrazole)]
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Han, Wei'
  'Li, Ling'
  'Gu, Wen'
  'Liu, Zhan-Quan'
  'Yan, Shi-Ping'
  'Cheng, Peng'
  'Liao, Dai-Zheng'
  'Jiang, Zong-Hui'
  'Shen, Pan-Wen'
_chemical_formula_moiety  'C24 H32 Mn N10 S2'
_chemical_formula_sum  'C24 H32 Mn N10 S2'
_chemical_formula_iupac  '[Mn (C11 H16 N4 )2 (S C N )2 ]'
_chemical_formula_weight  579.66
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  21.258(10)
_cell_length_b  9.723(4)
_cell_length_c  17.253(7)
_cell_angle_alpha  90.00
_cell_angle_beta  126.610(14)
_cell_angle_gamma  90.00
_cell_volume  2863(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.345
_exptl_crystal_density_meas  1.322
_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
  Mn1 0.5000 0.03174(6) 0.2500 0.03331(18) Uani d S 1 . . Mn
  N1 0.41223(12) 0.1957(2) 0.14941(15) 0.0388(5) Uani d . 1 . . N
  N2 0.37685(13) 0.1860(2) 0.05253(15) 0.0399(5) Uani d . 1 . . N
  H2A 0.3819 0.1162 0.0261 0.048 Uiso calc R 1 . . H
  N3 0.41879(12) 0.8495(2) 0.15236(15) 0.0374(5) Uani d . 1 . . N
  N4 0.44367(13) 0.7923(2) 0.10307(17) 0.0441(6) Uani d . 1 . . N
  H4A 0.4786 0.8292 0.0995 0.053 Uiso calc R 1 . . H
  N5 0.45750(14) 0.0319(2) 0.34035(18) 0.0464(6) Uani d . 1 . . N
  S1 0.34771(5) 0.05688(10) 0.37811(7) 0.0640(3) Uani d . 1 . . S
  C1 0.41461(18) 0.3722(3) 0.2558(2) 0.0496(7) Uani d . 1 . . C
  H1A 0.3694 0.3871 0.2546 0.074 Uiso calc R 1 . . H
  H1B 0.4423 0.4574 0.2696 0.074 Uiso calc R 1 . . H
  H1C 0.4484 0.3061 0.3049 0.074 Uiso calc R 1 . . H
  C2 0.38921(14) 0.3193(3) 0.15961(18) 0.0347(6) Uani d . 1 . . C
  C3 0.33996(14) 0.3862(2) 0.06986(18) 0.0335(6) Uani d . 1 . . C
  C4 0.33318(15) 0.2971(3) 0.00271(19) 0.0374(6) Uani d . 1 . . C
  C5 0.28921(18) 0.3080(3) -0.1044(2) 0.0536(8) Uani d . 1 . . C
  H5A 0.3189 0.3623 -0.1187 0.080 Uiso calc R 1 . . H
  H5B 0.2394 0.3510 -0.1319 0.080 Uiso calc R 1 . . H
  H5C 0.2811 0.2177 -0.1314 0.080 Uiso calc R 1 . . H
  C6 0.30215(15) 0.5250(3) 0.0517(2) 0.0400(6) Uani d . 1 . . C
  H6A 0.2782 0.5291 0.0851 0.048 Uiso calc R 1 . . H
  H6B 0.2606 0.5338 -0.0169 0.048 Uiso calc R 1 . . H
  C7 0.32470(18) 0.7820(3) 0.1863(2) 0.0536(8) Uani d . 1 . . C
  H7A 0.3447 0.7194 0.2393 0.080 Uiso calc R 1 . . H
  H7B 0.2695 0.7669 0.1392 0.080 Uiso calc R 1 . . H
  H7C 0.3335 0.8749 0.2096 0.080 Uiso calc R 1 . . H
  C8 0.36596(14) 0.7584(3) 0.14089(17) 0.0344(6) Uani d . 1 . . C
  C9 0.35691(14) 0.6461(2) 0.08333(18) 0.0342(6) Uani d . 1 . . C
  C10 0.40827(17) 0.6725(3) 0.0606(2) 0.0415(7) Uani d . 1 . . C
  C11 0.4269(2) 0.5967(3) 0.0005(3) 0.0696(10) Uani d . 1 . . C
  H11A 0.4688 0.6427 0.0047 0.104 Uiso calc R 1 . . H
  H11B 0.3813 0.5946 -0.0655 0.104 Uiso calc R 1 . . H
  H11C 0.4426 0.5043 0.0242 0.104 Uiso calc R 1 . . H
  C12 0.41290(16) 0.0427(3) 0.35846(19) 0.0361(6) Uani d . 1 . . C
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
  Mn1 0.0385(3) 0.0260(3) 0.0404(4) 0.000 0.0263(3) 0.000
  N1 0.0451(13) 0.0308(13) 0.0376(14) 0.0028(10) 0.0232(11) -0.0039(9)
  N2 0.0480(13) 0.0289(12) 0.0413(14) 0.0004(10) 0.0258(12) -0.0089(10)
  N3 0.0454(13) 0.0308(12) 0.0427(14) -0.0014(10) 0.0300(12) -0.0038(10)
  N4 0.0566(15) 0.0357(14) 0.0619(16) -0.0080(11) 0.0472(13) -0.0078(11)
  N5 0.0555(14) 0.0376(13) 0.0620(16) -0.0014(12) 0.0436(13) -0.0039(12)
  S1 0.0691(6) 0.0744(6) 0.0776(6) 0.0129(5) 0.0594(5) 0.0087(5)
  C1 0.0634(19) 0.0390(17) 0.0447(17) 0.0055(14) 0.0313(16) -0.0058(13)
  C2 0.0364(14) 0.0295(14) 0.0388(15) -0.0028(11) 0.0227(12) -0.0055(11)
  C3 0.0326(14) 0.0250(14) 0.0408(16) -0.0024(11) 0.0208(13) -0.0035(11)
  C4 0.0381(15) 0.0327(15) 0.0374(16) -0.0039(12) 0.0203(13) -0.0010(12)
  C5 0.0596(19) 0.0504(19) 0.0440(18) -0.0028(15) 0.0271(16) -0.0038(14)
  C6 0.0357(14) 0.0318(14) 0.0467(17) 0.0014(12) 0.0213(13) 0.0007(13)
  C7 0.0584(19) 0.051(2) 0.067(2) -0.0086(15) 0.0459(18) -0.0153(15)
  C8 0.0355(14) 0.0318(14) 0.0348(15) 0.0028(11) 0.0203(12) 0.0017(11)
  C9 0.0375(14) 0.0250(14) 0.0387(15) 0.0043(11) 0.0220(12) 0.0038(11)
  C10 0.0556(17) 0.0266(14) 0.0526(18) -0.0002(13) 0.0378(15) -0.0056(12)
  C11 0.099(3) 0.049(2) 0.106(3) -0.0142(19) 0.086(3) -0.0228(19)
  C12 0.0450(16) 0.0261(14) 0.0408(15) 0.0038(12) 0.0276(13) 0.0028(11)
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
  Mn1 N5 . 2.219(2) ?
  Mn1 N5 2_655 2.219(2) ?
  Mn1 N1 2_655 2.274(2) ?
  Mn1 N1 . 2.274(2) ?
  Mn1 N3 1_545 2.343(2) ?
  Mn1 N3 2_645 2.343(2) ?
  N1 C2 . 1.348(3) ?
  N1 N2 . 1.367(3) ?
  N2 C4 . 1.348(3) ?
  N2 H2A . 0.8600 ?
  N3 C8 . 1.349(3) ?
  N3 N4 . 1.360(3) ?
  N3 Mn1 1_565 2.343(2) ?
  N4 C10 . 1.343(3) ?
  N4 H4A . 0.8600 ?
  N5 C12 . 1.167(3) ?
  S1 C12 . 1.617(3) ?
  C1 C2 . 1.497(4) ?
  C1 H1A . 0.9600 ?
  C1 H1B . 0.9600 ?
  C1 H1C . 0.9600 ?
  C2 C3 . 1.409(4) ?
  C3 C4 . 1.384(3) ?
  C3 C6 . 1.505(3) ?
  C4 C5 . 1.497(4) ?
  C5 H5A . 0.9600 ?
  C5 H5B . 0.9600 ?
  C5 H5C . 0.9600 ?
  C6 C9 . 1.510(3) ?
  C6 H6A . 0.9700 ?
  C6 H6B . 0.9700 ?
  C7 C8 . 1.502(3) ?
  C7 H7A . 0.9600 ?
  C7 H7B . 0.9600 ?
  C7 H7C . 0.9600 ?
  C8 C9 . 1.410(3) ?
  C9 C10 . 1.387(3) ?
  C10 C11 . 1.504(4) ?
  C11 H11A . 0.9600 ?
  C11 H11B . 0.9600 ?
  C11 H11C . 0.9600 ?
_cod_database_code 2202375