#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202432.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_2202432
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m596
_journal_page_last  m598
_publ_section_title
;
Bis(1-carbamoylguanidinium) diaquatetrachloromanganate(II)
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Bremner, Colin A.'
  'Harrison, William T. A.'
_chemical_formula_moiety  '2C2 H7 N4 O 1+, H4 Cl4 Mn1 O2 2-'
_chemical_formula_sum  'C4 H18 Cl4 Mn N8 O4'
_chemical_formula_iupac  '(C2 H7 N4 O)2 [Mn (H2 O)2 Cl4]'
_chemical_formula_weight  439.00
_symmetry_cell_setting  'monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  6.4106(3)
_cell_length_b  11.4036(6)
_cell_length_c  11.5775(6)
_cell_angle_alpha  90.00
_cell_angle_beta  103.6400(10)
_cell_angle_gamma  90.00
_cell_volume  822.49(7)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.773
_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 0.0000 0.5000 0.0000 0.02798(8) Uani d S 1 . . Mn
  Cl1 0.00427(7) 0.49621(3) 0.21671(3) 0.03772(10) Uani d . 1 . . Cl
  Cl2 0.31918(6) 0.64019(3) 0.04754(3) 0.03472(10) Uani d . 1 . . Cl
  O1 0.24682(17) 0.36239(9) 0.03072(9) 0.0312(2) Uani d . 1 . . O
  H1 0.2170 0.2977 0.0093 0.037 Uiso d R 1 . . H
  H2 0.3590 0.3809 0.0045 0.037 Uiso d R 1 . . H
  O2 0.70236(19) 0.35420(10) 0.44553(10) 0.0438(3) Uani d . 1 . . O
  N1 0.4764(2) 0.29980(12) 0.27397(11) 0.0419(3) Uani d . 1 . . N
  H3 0.4965 0.2262 0.2887 0.050 Uiso calc R 1 . . H
  H4 0.3906 0.3223 0.2090 0.050 Uiso calc R 1 . . H
  N2 0.5298(2) 0.49315(10) 0.31684(11) 0.0334(3) Uani d . 1 . . N
  H5 0.4304 0.5044 0.2535 0.040 Uiso calc R 1 . . H
  N3 0.5662(2) 0.69142(12) 0.32318(12) 0.0437(3) Uani d . 1 . . N
  H6 0.6207 0.7552 0.3570 0.052 Uiso calc R 1 . . H
  H7 0.4733 0.6942 0.2562 0.052 Uiso calc R 1 . . H
  N4 0.7653(2) 0.58247(13) 0.47515(11) 0.0398(3) Uani d . 1 . . N
  H8 0.8218 0.6452 0.5105 0.048 Uiso calc R 1 . . H
  H9 0.8016 0.5150 0.5068 0.048 Uiso calc R 1 . . H
  C1 0.5773(2) 0.37802(13) 0.35087(13) 0.0326(3) Uani d . 1 . . C
  C2 0.6251(2) 0.58967(13) 0.37387(13) 0.0309(3) 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 0.02756(16) 0.02426(15) 0.03128(15) 0.00143(11) 0.00524(11) 0.00018(12)
  Cl1 0.0396(2) 0.0422(2) 0.03286(17) 0.00100(16) 0.01143(15) 0.00047(16)
  Cl2 0.03229(18) 0.03009(18) 0.04105(18) -0.00478(14) 0.00721(13) 0.00079(15)
  O1 0.0314(5) 0.0233(5) 0.0402(5) -0.0002(4) 0.0112(4) -0.0022(4)
  O2 0.0500(7) 0.0292(6) 0.0433(6) 0.0001(5) -0.0068(5) 0.0078(5)
  N1 0.0525(8) 0.0259(7) 0.0408(7) -0.0029(6) -0.0020(6) 0.0020(6)
  N2 0.0338(7) 0.0263(6) 0.0355(6) 0.0021(5) -0.0009(5) 0.0031(5)
  N3 0.0603(9) 0.0256(7) 0.0397(7) 0.0024(6) 0.0006(6) 0.0003(6)
  N4 0.0423(7) 0.0303(7) 0.0408(6) -0.0008(6) -0.0022(5) -0.0020(6)
  C1 0.0326(8) 0.0272(8) 0.0374(7) -0.0004(5) 0.0068(6) 0.0041(6)
  C2 0.0312(7) 0.0286(7) 0.0336(7) 0.0003(6) 0.0088(5) -0.0011(6)
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 O1 . 2.1971(10) yes
  Mn1 O1 3_565 2.1971(10) ?
  Mn1 Cl1 3_565 2.5031(4) ?
  Mn1 Cl1 . 2.5031(4) yes
  Mn1 Cl2 3_565 2.5523(4) ?
  Mn1 Cl2 . 2.5523(4) yes
  O1 H1 . 0.787 ?
  O1 H2 . 0.870 ?
  O2 C1 . 1.2260(17) yes
  N1 C1 . 1.317(2) yes
  N1 H3 . 0.860 ?
  N1 H4 . 0.860 ?
  N2 C2 . 1.3529(19) yes
  N2 C1 . 1.3839(18) yes
  N2 H5 . 0.860 ?
  N3 C2 . 1.3147(19) yes
  N3 H6 . 0.860 ?
  N3 H7 . 0.860 ?
  N4 C2 . 1.3011(18) yes
  N4 H8 . 0.860 ?
  N4 H9 . 0.860 ?
_cod_database_code 2202432