#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005239.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_2005239
_journal_name_full  'Acta Crystallographica'
_journal_year       1996
_journal_volume                 C52
_journal_page_first             1924
_journal_page_last              1928
_publ_section_title
;
Three Metal (1,4,8,11-Tetraazacyclotetradecane) Halide Salts
;
_chemical_formula_iupac        '[Co0.5 Mn0.5 Cl2 (C10 H24 N4)] 0.5Cl , 5.5H2O'
_chemical_formula_sum          'C10 H35 Cl2.5 Co0.5 Mn0.5 N4 O5.5'
_chemical_formula_weight        445
_symmetry_cell_setting          monoclinic
loop_
_symmetry_equiv_pos_as_xyz
        x,y,z
        '1/2+x,1/2-y,1/2+z'
        '-x,-y,-z'
        '1/2-x,1/2+y,1/2-z'
_symmetry_space_group_name_H-M  'P 21/n'
_cell_length_a                  6.415(2)
_cell_length_b                  7.427(2)
_cell_length_c                  21.074(4)
_cell_angle_alpha               90
_cell_angle_beta                90.99(3)
_cell_angle_gamma               90
_cell_volume                    1003.9(5)
_cell_formula_units_Z           2
_exptl_crystal_density_diffrn   1.472
_cell_measurement_temperature   295
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
(Co,Mn)*        0               0               0               .022(1)
Cl(1)           -0.2611(5)      -0.2037(5)      -.0056(2)       .040(1)
N(1)            .004(2)         .021(2)         -.0934(4)       .042(4)
N(4)            .212(2)         -0.192(2)       .0000(5)        .039(4)
C(2)            -0.187(2)       .123(2)         -0.1129(6)      .056(6)
C(3)            -0.219(2)       .276(2)         -.0639(7)       .049(6)
C(6)            .220(2)         -0.246(2)       -0.1136(7)      .057(6)
C(7)            .027(2)         -0.144(2)       -0.1322(6)      .049(6)
C(5)            .215(2)         -0.330(2)       -.0508(6)       .048(6)
(Cl,O)**        .1759(9)        -0.2480(8)      -0.3187(3)      .040(2)
O(1)            .485(2)         1.077(1)        .2424(5)        .072(4)
O(3)            .139(2)         .948(1)         .3018(5)        .089(5)
H(1A)           .1332           .0803           -0.1022         .08
H(4C)           .33(1)          -0.12(1)        -.005(4)        .08
H(2A)           -0.1687         .1732           -0.1544         .08
H(2B)           -0.3052         .0441           -0.1134         .08
H(3A)           -0.342(8)       .343(8)         -.074(3)        .08
H(3B)           -0.102(7)       .357(8)         -.064(4)        .08
H(6A)           .3351           -0.1635         -0.1141         .08
H(6B)           .2406           -0.3387         -0.1445         .08
H(7A)           -0.0928         -0.2196         -0.1263         .08
H(7B)           .0344           -0.1103         -0.1761         .08
H(5A)           .093            -0.4039         -0.048          .08
H(5B)           .3374           -0.4037         -0.0451         .08
H(1C)           .4882           1.2042          .2337           .08
H(1D)           .618            1.0402          .2595           .08
H(3C)           .1665           .8734           .3381           .08
H(3D)           .0366           1.0374          .3122           .08