#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011014.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_2011014
_journal_name_full               'Acta Crystallographica, Section C'
_journal_year                    2000
_journal_volume                  56
_journal_page_first              651
_journal_page_last               652
_publ_section_title
;(4,4'-Bipyridine)dichloromanganese(II): a two-dimensional coordination
 polymer
;
_space_group_IT_number           50
_symmetry_space_group_name_Hall  '-P 2ab 2b'
_symmetry_space_group_name_H-M   'P b a n :2'
_[local]_cod_cif_authors_sg_H-M  'P b a n'
_[local]_cod_cif_authors_sg_Hall 'P 2ab 2b'
loop_
_publ_author_name
'Chippindale, Ann M.'
'Cowley, Andrew R.'
'Peacock, Katherine J.'
_chemical_formula_moiety         'C10 H8  Cl2 Mn1 N2'
_chemical_formula_sum            'C10 H8 Cl2 Mn N2'
_[local]_cod_chemical_formula_sum_orig 'C10 H8  Cl2 Mn1 N2'
_chemical_formula_iupac          '[Mn Cl2 (C10 H8 N2)]'
_chemical_formula_weight         282.04
_symmetry_cell_setting           'Orthorhombic '
_cell_length_a                   11.641(2)
_cell_length_b                   11.955(2)
_cell_length_c                   3.6780(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     511.86
_cell_formula_units_Z            2
_cell_measurement_temperature    150
_exptl_crystal_density_diffrn    1.83
_diffrn_ambient_temperature      150
_refine_ls_R_factor_obs          .033
_refine_ls_wR_factor_obs         .038
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,z
x,-y+1/2,-z
x+1/2,-y,z
-x+1/2,y,-z
-x+1/2,-y+1/2,z
x+1/2,y+1/2,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
Mn1 0.25 0.25 0.5 .0126(2) Uani 1
Cl1 0.25 0.10195(5) 0 .0110(2) Uani 1
N1 0.05442(16) 0.25 0.5 .0116(6) Uani 1
C1 -0.00556(11) 0.15809(13) 0.5908(4) .0137(5) Uani 1
C2 -0.12424(11) 0.15419(12) 0.5927(5) .0131(5) Uani 1
C3 -0.18619(19) 0.25 0.5 .0103(6) Uani 1
H1 0.0390(15) 0.0960(14) 0.659(5) .011(4) Uiso 1
H2 -0.1643(16) 0.0874(15) 0.662(5) .016(4) Uiso 1
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 .0092(3) .0133(3) .0154(3) 0 0 0
Cl1 .0112(3) .0102(3) .0115(2) 0 -.00081(14) 0
N1 .0079(9) .0130(9) .0140(10) 0 0 -.0024(6)
C1 .0101(7) .0125(7) .0185(7) .0007(5) -.0019(6) .0005(7)
C2 .0106(8) .0119(7) .0167(8) -.0011(6) -.0010(6) .0019(7)
C3 .0087(11) .0147(11) .0075(11) 0 0 -.0003(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 Cl1 . . 2.5523(4) yes
Mn1 Cl1 . 1_556 2.5523(4) no
Mn1 Cl1 . 4_555 2.5523(4) no
Mn1 Cl1 . 4_556 2.5523(4) no
Mn1 N1 . . 2.2768(19) yes
Mn1 N1 . 6_556 2.2768(19) no
N1 C1 . . 1.3441(18) yes
N1 C1 . 4_556 1.3441(18) no
C1 C2 . . 1.3823(19) yes
C1 H1 . . .94(2) no
C2 C3 . . 1.3958(18) yes
C2 H2 . . .96(2) no
C3 C3 . 6_456 1.486(4) yes
_cod_database_code 2011014
