data_1001330
_chemical_name_systematic
;
Magnesium dimanganese hexabromide dodecahydrate
;
_chemical_formula_structural       'Mg Mn2 Br6 (H2 O)12'
_chemical_formula_sum              'H24 Br6 Mg Mn2 O12'
_publ_section_title
;
Structure de l'hexabromure de magnesium et de dimanganese dodecahydrate
Mg Mn~2~ Br~6~ (H~2~ O)~12~
;
_publ_author_name                  'Leclaire, A'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    41
_journal_year                      1985
_journal_page_first                169
_journal_page_last                 170
_cell_length_a                     13.477(15)
_cell_length_b                     10.031(8)
_cell_length_c                     8.428(2)
_cell_angle_alpha                  90
_cell_angle_beta                   110.966
_cell_angle_gamma                  90
_cell_volume                       1063.9
_cell_formula_units_Z              2
_exptl_crystal_density_meas        2.52
_symmetry_space_group_name_H-M     'C 1 2/m 1'
_symmetry_Int_Tables_number        12
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,z'
  '-x,-y,-z'
  '-x,y,-z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2-y,-z'
  '1/2-x,1/2+y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Br1-  -1.000
  Mn2+   2.000
  Mg2+   2.000
  O2-   -2.000
  H1+    1.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Br1   Br1-   8 j 0.15785(6) 0.19363(8) 0.1484(1) 1.  0 d
  Br2   Br1-   4 i 0.35154(8) 0. 0.5357(1) 1.  0 d
  Mn1   Mn2+   4 i 0.29879(11) 0. 0.2011(2) 1.  0 d
  Mg1   Mg2+   2 c 0. 0. 0.5 1.  0 d
  O1    O2-    8 j 0.4224(5) 0.1534(7) 0.2305(8) 1.  0 d
  O2    O2-    4 i 0.2692(8) 0. -0.0752(10) 1.  0 d
  O3    O2-    8 j 0.1128(7) 0.1439(8) 0.5308(12) 1.  0 d
  O4    O2-    4 i 0.0310(8) 0. 0.7564(11) 1.  0 d
  H1    H1+    4 i -1. -1. -1. 12.  0 dum
_refine_ls_R_factor_all            0.068