#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200051.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_2200051
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m3
_journal_page_last  m4
_publ_section_title
;
A linear supramolecular array of {[Mn(H~2~O)~2~(15-crown-5)]Br~2~}~n~
;
loop_
_publ_author_name
  'Reid, Howard O. N.'
  'Kahwa, Ishenkumba A.'
  'Mague, Joel T.'
  'McPherson, Gary L.'
_chemical_formula_moiety  'C10 H24 Mn1 O7 2+, 2Br 1-'
_chemical_formula_sum  'C10 H24 Br2 Mn1 O7'
_chemical_formula_iupac  '[Mn (C10 H20 O5) (H2 O)2] Br2'
_chemical_formula_weight  471.05
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x+1/2, y+1/2, z'
  '-x, -y, -z'
  '-x+1/2, -y+1/2, -z'
  '-x, y, -z+1/2'
  '-x+1/2, y+1/2, -z+1/2'
  'x, -y, z+1/2'
  'x+1/2, -y+1/2, z+1/2'
_cell_length_a  13.687(2)
_cell_length_b  15.8560(10)
_cell_length_c  7.7761(9)
_cell_angle_alpha  90.000(7)
_cell_angle_beta  97.936(9)
_cell_angle_gamma  90.000(7)
_cell_volume  1671.4(5)
_cell_formula_units_z  4
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.87
_diffrn_ambient_temperature  293
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
  Br  .26553(2)  .09483(2)  .50218(4)  .04203(8) Uani d . 1 . . Br
  Mn  .5000  .26507(3)  .2500  .02720(10)
  Uani d S 1 . . Mn
  O1  .5000  .1287(2)  .2500  .0434(8) Uani d S 1 . . O
  O2  .38590(10)
  .21880(10)
  .0276(2)  .0374(5) Uani d . 1 . . O
  O3  .44740(10)
  .37880(10)
  .0911(2)  .0369(5) Uani d . 1 . . O
  O4  .38780(10)
  .26160(10)
  .4169(3)  .0440(5) Uani d . 1 . . O
  C1  .4321(2)  .0836(2)  .1266(4)  .0459(8) Uani d . 1 . . C
  C2  .4136(2)  .1368(2)  -.0301(4)  .0486(8) Uani d . 1 . . C
  C3  .3658(2)  .2811(2)  -.1066(4)  .0512(9) Uani d . 1 . . C
  C4  .3558(2)  .3635(2)  -.0171(4)  .0486(8) Uani d . 1 . . C
  C5  .4511(2)  .4539(2)  .1945(4)  .0415(7) Uani d . 1 . . C
  H1w  .3512  .3046  .4389  .0527 Uiso calc R 1 . . H
  H2w  .3526  .2152  .4296  .0527 Uiso calc R 1 . . H
  H1a  .3722  .0738  .1724  .0551 Uiso calc R 1 . . H
  H1b  .4598  .0311  .0994  .0551 Uiso calc R 1 . . H
  H2a  .4716  .1410  -.0840  .0583 Uiso calc R 1 . . H
  H2b  .3618  .1137  -.1100  .0583 Uiso calc R 1 . . H
  H3a  .3064  .2679  -.1798  .0615 Uiso calc R 1 . . H
  H3b  .4186  .2837  -.1739  .0615 Uiso calc R 1 . . H
  H4a  .3427  .4074  -.1003  .0583 Uiso calc R 1 . . H
  H4b  .3036  .3605  .0516  .0583 Uiso calc R 1 . . H
  H5a  .4429  .5056  .1200  .0497 Uiso calc R 1 . . H
  H5b  .3919  .4565  .2605  .0497 Uiso calc R 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
  Br  .04300(10)
  .0393(2)  .0443(2)  .00150(10)
  .00770(10)
  .00320(10)
  Mn  .0248(2)  .0331(2)  .0225(3)  .0000  -.0003(2)  .0000
  O1  .045(2)  .0340(10)
  .047(2)  .0000  -.0070(10)
  .0000
  O2  .0374(9)  .0490(10)
  .0245(9)  -.0010(9)  -.0012(8)  -.0048(8)
  O3  .0320(9)  .0440(10)
  .0330(10)
  .0042(8)  -.0003(8)  .0021(8)
  O4  .0410(10)
  .0430(10)
  .0510(10)
  -.0033(8)  .0213(9)  -.0054(9)
  C1  .047(2)  .0390(10)
  .054(2)  -.0080(10)
  .0100(10)
  -.0180(10)
  C2  .045(2)  .061(2)  .039(2)  -.0020(10)
  .0040(10)
  -.0190(10)
  C3  .047(2)  .074(2)  .029(2)  -.003(2)  -.0080(10)
  .007(2)
  C4  .0360(10)
  .062(2)  .043(2)  .0030(10)
  -.0100(10)
  .0190(10)
  C5  .0490(10)
  .0350(10)
  .0430(10)
  .0070(10)
  .0150(10)
  .0040(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  Mn O1 2.162(3) ?
  Mn O3 2.247(2) ?
  Mn O4 2.144(2) ?
  O1 C1 1.432(3) ?
  O2 C2 1.443(4) ?
  O2 C3 1.436(4) ?
  O3 C4 1.431(4) ?
  O3 C5 1.434(3) ?
  C1 C2 1.476(5) ?
  C3 C4 1.495(5) ?